Gaussian 09 GINC-KIMIK2024 CBGUSER 000100933 EM64L-G09RevD.01 25-Jul-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 267.64499999999987 0 1 AuxInfo=1/0/N:20,19,18,17,16,15,14,13,11,10,8,6,4,3,5,7,9,12,1,2/CRV:3.3,4.3,6.3,7.3,9.3,10.3,18.3,20.1/rA:49ClO1CCCCCCCC3C3C3CC3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s10;s1s2s9;s11;s13;s14;s15;s16;s17;s18;s19;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s13;s13;s14;s15;s16;s16;s17;s19;s19;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8294.inp" -scrdir="/scratch/" chk=000100933.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 000100933 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 35 16 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 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 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 13 13 13 14 14 15 15 16 16 16 17 17 18 18 19 19 19 20 20 20 12 12 4 5 21 22 6 23 24 7 25 26 8 27 28 9 29 30 10 31 32 12 33 34 11 35 13 36 14 37 38 15 39 16 40 17 41 42 18 43 19 46 20 44 45 47 48 49 1.7421 1.227 1.5302 1.5321 1.0947 1.0968 1.5338 1.0963 1.0972 1.5331 1.0964 1.0975 1.5323 1.0972 1.0979 1.5277 1.0971 1.097 1.5024 1.097 1.0964 1.5178 1.0951 1.0966 1.3427 1.0867 1.5057 1.0895 1.501 1.0973 1.0977 1.3416 1.0866 1.5008 1.0878 1.5002 1.0964 1.097 1.341 1.088 1.5001 1.0867 1.5206 1.0966 1.0958 1.0952 1.0947 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A82 A83 A84 A85 A86 A87 4 4 4 5 5 21 3 3 3 6 6 23 3 3 3 7 7 25 4 4 4 8 8 27 5 5 5 9 9 29 6 6 6 10 10 31 7 7 7 12 12 33 8 8 11 10 10 13 1 1 2 11 11 11 14 14 37 13 13 15 14 14 16 15 15 15 17 17 41 16 16 18 17 17 19 18 18 18 20 20 44 19 19 19 47 47 48 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 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 5 21 22 21 22 22 6 23 24 23 24 24 7 25 26 25 26 26 8 27 28 27 28 28 9 29 30 29 30 30 10 31 32 31 32 32 12 33 34 33 34 34 11 35 35 13 36 36 2 9 9 14 37 38 37 38 38 15 39 39 16 40 40 17 41 42 41 42 42 18 43 43 19 46 46 20 44 45 44 45 45 47 48 49 48 49 49 113.5651 109.0564 109.2438 108.8717 108.9365 106.9576 113.3998 109.7409 108.776 110.2606 108.0782 106.3151 116.1741 108.4572 108.7099 109.1884 107.8109 106.0372 116.0959 109.0374 107.9444 108.5561 108.633 106.1263 115.283 108.3429 108.6097 109.4293 108.3689 106.4505 113.7342 108.4797 109.5552 107.9051 110.9306 105.8941 113.8541 109.497 109.0924 110.4161 106.7851 106.9287 123.4194 117.2387 119.338 127.7946 117.6729 114.5317 125.5054 111.6761 122.7782 115.6038 107.7167 109.3148 107.7801 110.1564 105.7771 123.8505 116.8282 119.3169 123.6468 119.3586 116.9932 111.3812 108.6205 110.8234 108.6602 110.7665 106.4155 124.0864 116.8889 119.0181 123.6209 119.5867 116.7832 111.3948 110.2699 109.149 109.2794 110.0703 106.5606 111.5215 110.1483 110.9852 107.9784 108.2403 107.8376 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D117 5 5 5 21 21 21 22 22 22 4 4 4 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 6 6 31 31 32 32 7 7 33 33 34 34 8 8 35 35 10 10 10 36 36 36 11 11 37 37 38 38 13 13 39 39 14 14 14 40 40 40 15 15 41 41 42 42 16 16 43 43 17 17 17 46 46 46 18 18 18 44 44 44 45 45 45 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 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 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 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 6 23 24 6 23 24 6 23 24 7 25 26 7 25 26 7 25 26 8 27 28 8 27 28 8 27 28 9 29 30 9 29 30 9 29 30 10 31 32 10 31 32 10 31 32 12 33 34 12 33 34 12 33 34 11 35 11 35 11 35 1 2 1 2 1 2 13 36 13 36 14 37 38 14 37 38 15 39 15 39 15 39 16 40 16 40 17 41 42 17 41 42 18 43 18 43 18 43 19 46 19 46 20 44 45 20 44 45 47 48 49 47 48 49 47 48 49 -176.917 59.2915 -56.636 61.482 -62.3095 -178.237 -55.0964 -178.888 65.1846 176.4899 -60.1339 54.7341 -61.8062 61.5701 176.4381 54.4985 177.8748 -67.2572 -63.4733 59.4742 174.3464 60.034 -177.0185 -62.1463 175.8507 -61.2018 53.6704 57.1201 -179.9114 -64.6691 -65.8751 57.0935 172.3358 179.3506 -57.6808 57.5615 -57.8366 -177.9059 66.9349 178.9643 58.895 -56.2641 63.9795 -56.0899 -171.249 62.6893 -61.4479 -178.1547 -59.6999 176.163 59.4561 -175.392 60.4708 -56.236 118.5652 -60.7004 -121.0414 59.693 -5.4656 175.2689 -147.7287 30.079 -24.0884 153.7193 91.8113 -90.381 -178.6817 0.9992 0.5692 -179.7499 119.3887 -120.0433 -5.5603 -60.3008 60.2673 174.7503 -119.1645 61.6062 120.3018 -58.9275 5.3489 -173.8803 -179.6098 -0.0352 -0.3986 179.176 -117.4154 122.9478 6.3837 63.0007 -56.6361 -173.2002 118.9487 -62.0003 -121.438 57.613 -4.8826 174.1684 -179.9989 -1.1361 0.969 179.8318 89.9985 -31.516 -148.2522 -88.8938 149.5917 32.8555 -59.1905 -179.0652 61.5812 62.8983 -56.9763 -176.3299 179.5962 59.7215 -59.6321 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 262 294 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 49 49 49 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= 81509 LenC2= 14964 LenP2D= 45447. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 1.82D-03 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 262 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00203 0.00317 0.00339 0.00353 0.00371 0.00420 0.00487 0.00537 0.00594 0.00732 0.00755 0.00783 0.01295 0.01460 0.01594 0.01621 0.01631 0.01644 0.01679 0.02367 0.02865 0.03208 0.03284 0.03373 0.03490 0.03640 0.03687 0.04066 0.04189 0.04211 0.04487 0.04760 0.04772 0.04799 0.04837 0.04920 0.05219 0.05447 0.05482 0.05532 0.05623 0.05670 0.06209 0.06496 0.06620 0.07417 0.08280 0.08331 0.08608 0.08629 0.08721 0.09128 0.09394 0.09440 0.09851 0.09946 0.10289 0.12198 0.12357 0.12418 0.12456 0.12898 0.12932 0.13107 0.13287 0.13499 0.14625 0.15809 0.15954 0.15997 0.15999 0.16000 0.16005 0.16027 0.16072 0.16137 0.20395 0.21634 0.21901 0.21926 0.21937 0.21957 0.21962 0.21998 0.22011 0.22092 0.22126 0.22485 0.23780 0.24762 0.25703 0.26199 0.29041 0.29162 0.29280 0.29361 0.29735 0.30288 0.30872 0.31568 0.31631 0.32216 0.32265 0.32332 0.32790 0.33246 0.33750 0.33834 0.33936 0.33941 0.33968 0.34004 0.34008 0.34010 0.34024 0.34036 0.34041 0.34043 0.34070 0.34089 0.34101 0.34104 0.34141 0.34191 0.34222 0.34238 0.34267 0.34528 0.34721 0.34924 0.34935 0.35051 0.35155 0.35172 0.35492 0.45830 0.56619 0.57096 0.58849 0.89685 1.30498 RFO step: Lambda=-4.99571189D-08. 1 2 3 0.00182266 0.00000226 0.00000000 0.00000086 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 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 A82 A83 A84 A85 A86 A87 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 D117 3.65791 2.30883 2.92074 2.92252 2.09297 2.09962 2.92575 2.09468 2.09715 2.92648 2.09424 2.09519 2.94493 2.09687 2.09625 2.92373 2.09130 2.09404 2.86365 2.09773 2.09231 2.85477 2.08530 2.09720 2.56738 2.08399 2.87472 2.08378 2.87808 2.10016 2.09120 2.56599 2.08167 2.87559 2.08318 2.87647 2.10171 2.08972 2.56729 2.08392 2.86474 2.08103 2.93150 2.09264 2.09795 2.08865 2.08983 2.09081 1.95829 1.89546 1.91354 1.91606 1.91484 1.86312 1.99666 1.89571 1.90258 1.90399 1.89959 1.86056 1.99861 1.90842 1.89976 1.91618 1.88593 1.84881 2.00026 1.91410 1.89617 1.89555 1.89487 1.85756 1.99702 1.91148 1.91038 1.90429 1.87071 1.86516 1.97022 1.88226 1.92343 1.91575 1.91257 1.85591 1.98284 1.95770 1.93833 1.88800 1.84860 1.83959 2.18659 2.02472 2.07158 2.18474 2.07633 2.02172 2.07791 1.92674 2.27833 1.94679 1.90403 1.91993 1.90487 1.91815 1.86827 2.17616 2.02714 2.07970 2.18069 2.07699 2.02541 1.95764 1.90029 1.91862 1.89795 1.91967 1.86723 2.17940 2.02581 2.07794 2.18284 2.07328 2.02690 1.96110 1.91726 1.91117 1.91610 1.89367 1.86173 1.93228 1.93963 1.93227 1.89147 1.88059 1.88570 -3.12543 1.02627 -0.99450 1.03651 -1.09497 -3.11574 -0.99316 -3.12465 1.13777 3.11185 -1.01286 0.99933 -1.06194 1.09654 3.10873 0.98032 3.13880 -1.13220 -1.06559 1.07137 3.09510 1.06137 -3.08485 -1.06112 3.08503 -1.06119 0.96254 1.08649 -3.05261 -1.01314 -1.06784 1.07625 3.11572 -3.07658 -0.93249 1.10698 -0.99213 -3.11153 1.15266 -3.13911 1.02467 -0.99432 1.13108 -0.98833 -3.00732 1.17900 -0.96897 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0.00002 0.00001 -0.00009 0.00002 0.00000 0.00004 -0.00003 -0.00003 -0.00001 0.00003 -0.00003 0.00002 -0.00002 -0.00007 -0.00004 -0.00007 0.00000 0.00001 0.00000 0.00001 0.00001 0.00014 -0.00005 -0.00003 0.00001 -0.00007 -0.00001 -0.00012 0.00007 0.00001 0.00013 -0.00007 -0.00001 -0.00003 0.00004 -0.00009 0.00013 0.00002 -0.00008 0.00014 -0.00006 0.00003 -0.00008 0.00001 -0.00005 0.00003 0.00001 0.00000 0.00000 0.00001 -0.00005 0.00014 -0.00011 -0.00007 -0.00008 0.00010 0.00000 -0.00001 -0.00019 0.00012 0.00007 -0.00002 0.00005 0.00006 -0.00001 -0.00005 -0.00008 0.00007 0.00002 0.00011 -0.00007 -0.00004 0.00010 0.00004 -0.00008 -0.00005 -0.00002 0.00001 -0.00008 -0.00005 0.00013 0.00005 -0.00006 0.00001 -0.00001 -0.00007 0.00008 -0.00001 0.00002 -0.00001 -0.00001 0.00009 -0.00008 -0.00003 -0.00008 0.00011 -0.00004 -0.00007 0.00007 -0.00001 0.00000 0.00007 0.00001 -0.00001 0.00009 0.00003 -0.00001 -0.00012 -0.00003 -0.00016 -0.00019 -0.00010 -0.00024 -0.00027 -0.00004 -0.00018 -0.00021 -0.00010 0.00009 -0.00004 -0.00006 0.00013 0.00000 -0.00011 0.00008 -0.00005 0.00066 0.00060 0.00052 0.00076 0.00071 0.00063 0.00078 0.00072 0.00064 0.00014 0.00017 0.00011 0.00000 0.00003 -0.00003 0.00002 0.00004 -0.00001 -0.00013 -0.00004 0.00006 -0.00008 0.00001 0.00010 0.00002 0.00011 0.00020 0.00001 0.00007 0.00005 -0.00002 0.00005 0.00003 0.00003 0.00010 0.00008 0.00040 0.00008 0.00029 -0.00003 0.00031 -0.00002 -0.00015 -0.00011 -0.00035 -0.00031 -0.00028 -0.00024 -0.00036 -0.00015 -0.00003 0.00018 -0.00089 -0.00086 -0.00088 -0.00109 -0.00107 -0.00108 0.00162 0.00168 0.00154 0.00160 0.00158 0.00164 0.00025 0.00029 0.00019 0.00024 0.00022 0.00029 0.00030 0.00018 0.00025 0.00025 0.00049 0.00059 0.00039 0.00049 0.00039 0.00048 0.00044 0.00035 0.00035 0.00026 -0.00008 0.00002 -0.00006 0.00001 0.00011 0.00003 0.00021 0.00017 0.00026 0.00007 0.00003 0.00013 0.00014 0.00011 0.00020 -0.00009 -0.00002 -0.00002 0.00003 -0.00001 -0.00004 -0.00012 0.00002 0.00000 0.00004 0.00003 -0.00001 0.00004 -0.00001 0.00000 0.00004 0.00000 -0.00002 0.00001 -0.00002 0.00001 -0.00003 -0.00003 -0.00005 0.00002 -0.00003 0.00011 0.00002 0.00003 -0.00011 0.00000 0.00003 0.00003 -0.00003 -0.00004 0.00002 0.00003 -0.00003 0.00002 -0.00002 -0.00003 -0.00004 -0.00008 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00006 -0.00004 0.00002 0.00002 -0.00006 -0.00001 -0.00010 0.00007 0.00001 0.00013 -0.00010 0.00000 -0.00002 -0.00004 -0.00008 0.00015 0.00006 -0.00009 0.00007 0.00000 0.00001 -0.00009 0.00003 -0.00002 -0.00002 -0.00001 0.00005 -0.00001 0.00004 -0.00005 0.00014 -0.00016 -0.00010 -0.00005 0.00015 0.00000 -0.00005 -0.00017 0.00014 0.00002 0.00003 0.00005 0.00009 0.00000 -0.00008 -0.00010 0.00008 0.00003 0.00012 -0.00005 -0.00007 0.00006 0.00008 -0.00009 -0.00008 -0.00002 0.00005 -0.00002 -0.00009 0.00012 0.00003 -0.00006 0.00003 0.00015 -0.00012 0.00010 -0.00014 0.00003 -0.00003 -0.00001 0.00008 -0.00007 -0.00008 -0.00007 0.00015 0.00004 -0.00006 0.00000 -0.00004 0.00002 0.00004 0.00001 -0.00003 0.00007 0.00003 0.00000 -0.00008 -0.00031 -0.00045 -0.00050 -0.00035 -0.00049 -0.00054 -0.00033 -0.00047 -0.00052 -0.00018 -0.00002 -0.00019 -0.00017 -0.00001 -0.00018 -0.00021 -0.00005 -0.00022 0.00073 0.00066 0.00064 0.00084 0.00078 0.00076 0.00086 0.00079 0.00078 0.00012 0.00008 0.00005 0.00006 0.00002 -0.00001 0.00006 0.00002 -0.00001 -0.00008 0.00000 0.00014 -0.00006 0.00002 0.00016 0.00000 0.00008 0.00022 0.00014 0.00029 0.00024 0.00017 0.00032 0.00028 0.00022 0.00036 0.00032 0.00037 0.00008 0.00023 -0.00006 0.00029 0.00000 0.00011 -0.00004 -0.00014 -0.00028 -0.00006 -0.00021 -0.00019 -0.00008 0.00011 0.00022 -0.00130 -0.00132 -0.00125 -0.00141 -0.00143 -0.00136 0.00188 0.00203 0.00180 0.00195 0.00180 0.00195 0.00026 0.00029 0.00011 0.00014 0.00028 0.00044 0.00049 0.00025 0.00040 0.00046 0.00045 0.00050 0.00031 0.00035 0.00020 0.00025 0.00032 0.00038 0.00028 0.00033 -0.00016 -0.00010 -0.00011 -0.00021 -0.00015 -0.00016 0.00023 0.00020 0.00028 0.00016 0.00013 0.00020 0.00020 0.00017 0.00024 3.65782 2.30880 2.92072 2.92254 2.09297 2.09959 2.92564 2.09469 2.09714 2.92652 2.09427 2.09518 2.94496 2.09686 2.09626 2.92377 2.09130 2.09402 2.86366 2.09771 2.09232 2.85474 2.08528 2.09715 2.56739 2.08395 2.87482 2.08380 2.87811 2.10005 2.09120 2.56603 2.08170 2.87556 2.08314 2.87649 2.10174 2.08970 2.56731 2.08390 2.86471 2.08099 2.93142 2.09263 2.09797 2.08864 2.08983 2.09080 1.95836 1.89542 1.91356 1.91608 1.91477 1.86312 1.99656 1.89578 1.90258 1.90411 1.89949 1.86056 1.99860 1.90839 1.89969 1.91633 1.88599 1.84872 2.00033 1.91411 1.89618 1.89546 1.89490 1.85754 1.99699 1.91148 1.91043 1.90427 1.87075 1.86511 1.97036 1.88211 1.92332 1.91571 1.91272 1.85591 1.98279 1.95753 1.93848 1.88802 1.84863 1.83964 2.18668 2.02472 2.07150 2.18464 2.07640 2.02175 2.07803 1.92670 2.27826 1.94685 1.90410 1.91984 1.90479 1.91813 1.86832 2.17614 2.02704 2.07982 2.18071 2.07694 2.02544 1.95778 1.90017 1.91871 1.89782 1.91970 1.86720 2.17939 2.02589 2.07787 2.18276 2.07321 2.02705 1.96114 1.91720 1.91117 1.91606 1.89369 1.86177 1.93229 1.93960 1.93234 1.89150 1.88059 1.88561 -3.12574 1.02582 -0.99500 1.03617 -1.09546 -3.11627 -0.99349 -3.12512 1.13725 3.11167 -1.01288 0.99914 -1.06211 1.09653 3.10855 0.98011 3.13875 -1.13242 -1.06486 1.07203 3.09575 1.06222 -3.08408 -1.06036 3.08589 -1.06040 0.96332 1.08661 -3.05253 -1.01309 -1.06777 1.07627 3.11571 -3.07652 -0.93248 1.10696 -0.99221 -3.11153 1.15280 -3.13917 1.02469 -0.99416 1.13107 -0.98825 -3.00710 1.17913 -0.96868 -3.02221 -0.96880 -3.11662 1.11303 -2.98242 1.15295 -0.90058 2.10545 -1.00972 -2.07754 1.09048 -0.04545 3.12256 -2.90020 0.26354 -0.71473 2.44901 1.25057 -1.86887 -3.09536 0.01451 0.01916 3.12903 2.01589 -2.16169 -0.11724 -1.09487 1.01073 3.05519 -2.08591 1.03484 2.09207 -1.07036 0.04820 -3.11424 3.11390 -0.01225 -0.00626 -3.13241 -2.18786 1.99412 -0.04604 0.93870 -1.16251 3.08052 2.06005 -1.07147 -2.12057 1.03110 -0.08122 3.07045 -3.12992 -0.00863 0.00132 3.12261 2.10920 -0.02919 -2.06832 -1.01257 3.13222 1.09309 -1.08255 3.09761 1.00199 1.05648 -1.04654 3.14102 3.08493 0.98191 -1.11371 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000008 0.007291 0.001822 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.563571e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 13 13 13 14 14 15 15 16 16 16 17 17 18 18 19 19 19 20 20 20 12 12 4 5 21 22 6 23 24 7 25 26 8 27 28 9 29 30 10 31 32 12 33 34 11 35 13 36 14 37 38 15 39 16 40 17 41 42 18 43 19 46 20 44 45 47 48 49 1.9357 1.2218 1.5456 1.5465 1.1076 1.1111 1.5482 1.1085 1.1098 1.5486 1.1082 1.1087 1.5584 1.1096 1.1093 1.5472 1.1067 1.1081 1.5154 1.1101 1.1072 1.5107 1.1035 1.1098 1.3586 1.1028 1.5212 1.1027 1.523 1.1114 1.1066 1.3579 1.1016 1.5217 1.1024 1.5222 1.1122 1.1058 1.3585 1.1028 1.516 1.1012 1.5513 1.1074 1.1102 1.1053 1.1059 1.1064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 4 4 4 5 5 21 3 3 3 6 6 23 3 3 3 7 7 25 4 4 4 8 8 27 5 5 5 9 9 29 6 6 6 10 10 31 7 7 7 12 12 33 8 8 11 10 10 13 1 1 2 11 11 11 14 14 37 13 13 15 14 14 16 15 15 15 17 17 41 16 16 18 17 17 19 18 18 18 20 20 44 19 19 19 47 47 48 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 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 5 21 22 21 22 22 6 23 24 23 24 24 7 25 26 25 26 26 8 27 28 27 28 28 9 29 30 29 30 30 10 31 32 31 32 32 12 33 34 33 34 34 11 35 35 13 36 36 2 9 9 14 37 38 37 38 38 15 39 39 16 40 40 17 41 42 41 42 42 18 43 43 19 46 46 20 44 45 44 45 45 47 48 49 48 49 49 112.202 108.6018 109.6377 109.7823 109.7121 106.7491 114.4001 108.6163 109.0096 109.0904 108.8385 106.602 114.5121 109.3447 108.8484 109.7889 108.056 105.9293 114.6062 109.67 108.6428 108.6071 108.568 106.4303 114.4206 109.52 109.4568 109.1076 107.184 106.8659 112.8853 107.8458 110.2042 109.7646 109.5822 106.3359 113.6082 112.1682 111.0584 108.1746 105.9169 105.4007 125.2826 116.0077 118.6926 125.1762 118.9648 115.8359 119.0556 110.3942 130.5386 111.5427 109.0926 110.0039 109.1412 109.9022 107.044 124.6847 116.1463 119.1583 124.9441 119.003 116.0475 112.1644 108.8784 109.9286 108.7446 109.9888 106.9846 124.8704 116.0702 119.0569 125.0674 118.7903 116.1328 112.3627 109.8508 109.5019 109.7845 108.4994 106.6693 110.7116 111.1327 110.7109 108.3731 107.7501 108.0424 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 5 5 5 21 21 21 22 22 22 4 4 4 21 21 21 22 22 22 3 3 3 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 6 6 31 31 32 32 7 7 33 33 34 34 8 8 35 35 10 10 10 36 36 36 11 11 37 37 38 38 13 13 39 39 14 14 14 40 40 40 15 15 41 41 42 42 16 16 43 43 17 17 17 46 46 46 18 18 18 44 44 44 45 45 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 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19 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 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 20 6 23 24 6 23 24 6 23 24 7 25 26 7 25 26 7 25 26 8 27 28 8 27 28 8 27 28 9 29 30 9 29 30 9 29 30 10 31 32 10 31 32 10 31 32 12 33 34 12 33 34 12 33 34 11 35 11 35 11 35 1 2 1 2 1 2 13 36 13 36 14 37 38 14 37 38 15 39 15 39 15 39 16 40 16 40 17 41 42 17 41 42 18 43 18 43 18 43 19 46 19 46 20 44 45 20 44 45 47 48 49 47 48 49 47 48 -179.0741 58.8008 -56.9805 59.3878 -62.7373 -178.5187 -56.9039 -179.029 65.1896 178.2957 -58.0323 57.2576 -60.8446 62.8273 178.1173 56.168 179.8399 -64.8701 -61.0538 61.385 177.3363 60.8121 -176.7491 -60.7978 176.7593 -60.8019 55.1494 62.2513 -174.9018 -58.0486 -61.1825 61.6644 178.5176 -176.2749 -53.428 63.4252 -56.8448 -178.2777 66.0426 -179.8577 58.7094 -56.9702 64.8059 -56.627 -172.3066 67.5516 -55.5176 -173.1739 -55.5182 -178.5874 63.7563 -170.8923 66.0384 -51.6179 120.6124 -57.8572 -119.047 62.4833 -2.6208 178.9095 -166.1758 15.1018 -40.9432 140.3344 71.6557 -107.0667 -177.3404 0.8358 1.0917 179.2679 115.5763 -123.7805 -6.6452 -62.6508 57.9924 175.1277 -119.6218 59.1756 119.7635 -61.4391 2.6583 -178.5443 178.3988 -0.7183 -0.365 -179.4821 -125.3712 114.2297 -2.6659 53.7694 -66.6297 176.4747 118.0064 -61.4189 -121.5169 59.0578 -4.6649 175.9098 -179.3496 -0.5159 0.0598 178.8935 120.8575 -1.6669 -118.4998 -58.004 179.4716 62.6387 -62.039 177.4686 57.3937 60.5229 -59.9695 179.9556 176.7422 56.2498 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 267.64499999999987 AuxInfo=1/0/N:20,19,18,17,16,15,14,13,11,10,8,6,4,3,5,7,9,12,1,2/CRV:3.3,4.3,6.3,7.3,9.3,10.3,18.3,20.1/rA:49ClO1CCCCCCCC3C3C3CC3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s10;s1s2s9;s11;s13;s14;s15;s16;s17;s18;s19;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s13;s13;s14;s15;s16;s16;s17;s19;s19;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.650133 0.000000 4.502792 4.300037 0.000000 5.554132 5.298100 1.530227 0.000000 4.395103 3.327906 1.532069 2.561909 0.000000 6.236950 6.514485 2.560965 1.533837 3.933760 0.000000 4.015158 2.891657 2.601881 3.958008 1.533107 5.160062 0.000000 5.681232 6.546405 3.172899 2.601615 4.607123 1.532330 5.639300 0.000000 2.700354 2.413715 3.150236 4.594967 2.585534 5.572573 1.527724 5.638398 0.000000 5.419627 6.291274 3.787004 3.110907 4.950137 2.541333 6.048911 1.502380 5.928513 0.000000 4.413681 5.563690 4.037153 3.769575 4.970034 3.591478 5.860698 2.506384 5.458830 1.342682 0.000000 1.742055 1.227019 3.785649 4.971623 3.146799 6.005087 2.552122 5.886689 1.517845 5.786740 5.047050 0.000000 4.723155 5.780964 5.206024 4.898371 5.856980 4.908425 6.716875 3.941755 6.240499 2.558890 1.505719 5.482215 0.000000 4.111646 4.769587 5.264471 5.162044 5.517382 5.591933 6.251910 4.893207 5.755237 3.637450 2.544279 4.716805 1.500952 0.000000 5.034788 5.072193 5.870327 5.599563 5.900376 6.196621 6.736357 5.740943 6.444932 4.440376 3.600477 5.326011 2.509169 1.341561 0.000000 5.164258 4.671148 6.471167 6.389426 6.145088 7.237833 6.793166 6.938741 6.517988 5.759341 4.890660 5.226233 3.909580 2.506680 1.500823 0.000000 5.713098 4.521171 6.234567 6.076600 5.670304 7.137190 6.411549 7.159422 6.459110 6.130581 5.509753 5.303250 4.805868 3.524955 2.478833 1.500164 0.000000 5.457749 3.712403 5.975505 6.052463 5.112420 7.306301 5.658014 7.485010 5.810446 6.670088 6.072492 4.698495 5.617034 4.306553 3.538780 2.510742 1.341034 0.000000 6.525386 4.385100 6.283228 6.282894 5.227124 7.659023 5.814345 8.115481 6.311933 7.457360 7.073708 5.451394 6.787651 5.604863 4.808992 3.909259 2.505251 1.500075 0.000000 6.458051 4.301144 5.232048 5.158501 4.152498 6.600275 4.933817 7.281108 5.731548 6.844492 6.692117 5.203516 6.712572 5.765833 5.169972 4.663314 3.328111 2.495313 1.520587 0.000000 3.631783 4.001445 1.094719 2.152646 2.151886 2.809884 2.861001 2.846248 2.837519 3.309562 3.286916 3.282029 4.481564 4.587152 5.388636 6.064360 6.077132 5.921471 6.480760 5.641127 0.000000 5.088437 5.028142 1.096756 2.156560 2.154227 2.764054 2.808350 3.464592 3.409138 4.419482 4.790421 4.388756 6.082585 6.256111 6.932755 7.550699 7.318672 7.005564 7.240053 6.116747 1.761150 0.000000 5.363208 4.991210 2.162539 1.096251 2.805714 2.172320 4.264005 2.869268 4.797615 2.807393 3.311226 4.835716 4.183202 4.321941 4.608386 5.406334 5.081599 5.186731 5.497835 4.500330 2.498257 3.064291 0.000000 6.426079 5.813525 2.150858 1.097180 2.770569 2.144975 4.198982 3.512656 5.135585 4.075005 4.816030 5.621140 5.868084 6.053995 6.327906 7.006970 6.481200 6.355688 6.327911 5.032538 3.052809 2.507543 1.755375 0.000000 4.107556 2.759749 2.147806 2.793039 1.096442 4.232735 2.158144 4.765154 2.879773 4.766306 4.623745 2.872769 5.264739 4.725548 4.959359 5.100258 4.577194 4.033246 4.241378 3.294930 2.473148 3.051232 2.589821 3.105049 0.000000 5.470662 4.124308 2.151860 2.755675 1.097508 4.178436 2.141093 5.148321 3.499081 5.572291 5.776263 4.124047 6.659249 6.334947 6.566779 6.763198 6.079738 5.456487 5.271348 3.983621 3.051662 2.518089 3.084184 2.510316 1.752595 0.000000 6.706454 7.022655 2.795653 2.157434 4.205527 1.097240 5.263866 2.149902 5.737871 3.466330 4.472438 6.419152 5.871536 6.564058 7.228992 8.227282 8.098191 8.161410 8.440283 7.293096 3.162585 2.548664 3.069708 2.470666 4.746834 4.351711 0.000000 7.143470 7.290048 3.483149 2.143776 4.698807 1.097925 6.043777 2.151403 6.554474 2.812066 4.039853 6.895813 5.189275 5.944865 6.389560 7.487496 7.318029 7.600161 7.871062 6.795721 3.812537 3.734581 2.493020 2.404898 4.883787 4.783960 1.754592 0.000000 4.477786 2.710049 3.516047 4.708466 2.147744 6.038417 1.097135 6.588077 2.157023 6.875776 6.631007 2.798369 7.328491 6.672648 6.986491 6.814237 6.273541 5.332394 5.310332 4.494225 3.833680 3.798779 4.876455 4.811664 2.448901 2.432067 6.195775 6.839978 0.000000 4.790574 3.933478 2.880394 4.261563 2.151132 5.312372 1.097043 5.895002 2.143307 6.544837 6.498950 3.475462 7.503378 7.180021 7.725882 7.858024 7.467163 6.717355 6.780648 5.789608 3.279505 2.652776 4.801833 4.373903 3.053009 2.435329 5.187087 6.221709 1.757526 0.000000 6.593914 7.618264 4.155500 3.517237 5.633483 2.148723 6.634488 1.096981 6.612897 2.115157 3.194366 6.913672 4.543649 5.686237 6.549553 7.833618 8.114140 8.514476 9.147736 8.304253 3.864443 4.272578 3.839482 4.286453 5.844751 6.113849 2.452692 2.435920 7.611734 6.797638 0.000000 4.984420 6.110571 2.915976 2.911225 4.363025 2.162122 5.136195 1.096392 4.936364 2.153160 2.637303 5.292139 4.142159 4.976093 5.978653 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6.303711 6.961109 6.832638 7.055237 6.406070 7.136734 6.535332 3.831962 4.270332 5.838177 6.148987 3.900905 4.357700 6.734792 7.602908 2.556582 2.449458 7.506572 5.765522 1.760621 0.000000 6.804678 6.827626 4.428719 3.453165 5.459943 2.883649 6.684278 2.231169 6.657187 1.102798 2.121465 6.587602 2.778263 3.832547 4.367510 5.733717 6.041323 6.664695 7.406437 7.225800 4.106715 5.140823 2.947939 4.263744 5.153853 5.984226 3.894306 2.724619 7.482328 7.188659 2.598916 3.123305 6.051432 7.695332 0.000000 4.063336 5.057299 3.785511 3.987876 4.660180 3.934477 5.235413 2.781303 4.551170 2.124314 1.102691 4.424301 2.234309 2.873821 4.109519 5.204170 5.980159 6.387356 7.501421 7.357407 2.802976 4.468432 3.701933 5.091265 4.432051 5.625220 4.653644 4.617432 6.116466 5.771548 3.527308 2.435280 3.758874 5.405469 3.098297 0.000000 5.177279 6.194460 6.004354 5.842799 6.624966 5.764604 7.295587 4.608204 6.551532 3.278460 2.157607 5.909206 1.111356 2.159789 3.254112 4.591886 5.734199 6.615915 7.899736 8.226217 5.159769 6.849390 5.167994 6.856503 6.048875 7.525638 6.681155 6.060588 7.983239 8.024755 5.082785 4.694695 5.965303 7.388088 3.563254 2.564704 0.000000 6.088211 6.359786 5.664731 5.084892 6.271024 5.032420 7.267727 4.201303 6.884601 2.686289 2.165755 6.294766 1.106614 2.166017 2.673979 4.195382 4.981403 5.954918 7.038318 7.350894 5.090448 6.593135 4.242948 5.953323 5.614220 6.981343 6.078411 5.049335 7.902443 8.026000 4.697993 4.673870 6.408836 7.871543 2.444705 3.128720 1.783440 0.000000 3.180283 3.713980 4.980062 5.244878 5.022069 5.836287 5.442459 5.136100 4.648000 4.055890 2.852311 3.639572 2.238671 1.101572 2.124812 2.780860 3.947970 4.531200 5.938164 6.310766 4.222689 5.951869 4.508763 6.154657 4.265368 5.970512 6.729523 6.351939 5.903061 6.358540 6.019495 4.991028 4.423642 5.467798 4.549338 2.774727 2.591879 3.131551 0.000000 6.131548 5.555297 6.081745 5.558974 6.101945 6.104839 7.091773 5.779778 6.887474 4.403002 3.873284 5.961828 2.774093 2.123806 1.102370 2.236961 2.823877 4.033096 5.115908 5.817056 5.751720 7.168077 4.482336 6.172673 5.143221 6.662514 7.197575 6.084663 7.404175 8.047827 6.526290 6.219184 6.794144 7.881481 4.110052 4.614289 3.524155 2.430089 3.100028 0.000000 5.739522 4.922161 7.264078 7.183818 6.787462 8.066241 7.353084 7.783686 6.973094 6.527866 5.681084 5.656652 4.565532 3.221750 2.155850 1.112177 2.154520 3.261086 4.585716 5.743021 6.909987 8.358485 6.168384 7.735237 5.710714 7.378362 9.084653 8.248539 7.349466 8.438011 8.669259 7.955623 7.191842 7.760753 6.501697 6.029550 5.006271 4.683603 3.476261 2.618711 0.000000 4.093122 3.179095 5.947554 6.180950 5.363863 7.189136 5.723128 6.925816 5.239899 5.878935 4.949300 3.883766 4.199542 2.677848 2.164615 1.105834 2.165790 2.679383 4.194771 5.020242 5.548533 6.995959 5.304348 6.788089 4.340040 6.068606 8.108579 7.584628 5.731095 6.809736 7.911759 6.899256 5.523547 5.989203 6.127141 5.026083 4.713768 4.674471 2.440787 3.129581 1.782790 0.000000 6.885953 5.221414 6.582424 6.157340 5.997686 7.193722 6.925387 7.390712 7.099084 6.322000 5.969300 6.097556 5.231901 4.147603 2.879671 2.237958 1.102765 2.125322 2.778935 3.920554 6.615738 7.665258 5.113713 6.378284 4.919470 6.231894 8.194282 7.163841 6.838881 7.955386 8.293148 7.788848 7.410837 8.031654 6.065378 6.522125 6.073554 5.049412 4.675512 2.741177 2.570414 3.130831 0.000000 7.816272 5.469114 6.695384 6.343761 5.741984 7.645846 6.616868 8.275521 7.241219 7.567307 7.450131 6.490949 7.102361 6.037327 4.985302 4.195367 2.673639 2.159746 1.107378 2.189907 7.080658 7.633289 5.526862 6.175800 4.818420 5.571527 8.466204 7.623296 6.244061 7.547980 9.236102 8.639333 7.795954 8.093384 7.372722 7.880199 8.060861 7.001266 6.361066 4.969034 4.681201 4.672123 2.435668 0.000000 7.440652 4.869977 7.037171 7.063963 5.796500 8.504166 6.272577 9.093894 6.845808 8.475278 8.182342 6.023525 7.882703 6.623017 5.702606 4.582693 3.248932 2.157389 1.110187 2.175292 7.391180 7.906874 6.372049 6.927462 4.929726 5.656384 9.234975 8.679945 5.646807 7.215777 10.134548 9.260468 7.603675 7.512499 8.481398 8.396610 8.762750 8.002244 6.660698 5.989715 5.038519 4.679293 3.521370 1.778791 0.000000 4.892189 2.530818 5.440733 5.759921 4.332391 7.124649 4.654888 7.363715 4.761852 6.671638 6.102896 3.673604 5.817937 4.454220 3.853228 2.773732 2.121182 1.101234 2.231913 2.871740 5.470405 6.402832 5.036000 6.011689 3.322284 4.689324 7.902888 7.525909 4.282310 5.741438 8.444817 7.347532 5.419715 5.484854 6.911200 6.139946 6.593085 6.203449 4.247120 4.529424 3.543178 2.435816 3.098255 3.126028 2.597336 0.000000 6.887031 4.535459 4.495704 4.235877 3.509014 5.681235 4.568696 6.559668 5.528875 6.256540 6.367890 5.258273 6.552253 5.736041 5.167156 4.829001 3.633449 2.832000 2.200195 1.105265 5.124495 5.302359 3.708383 3.903737 2.841321 3.119371 6.325459 5.813516 4.340135 5.345767 7.549908 6.835412 6.030062 6.432173 6.259539 6.651098 7.603065 6.620109 5.926186 5.319477 5.736021 5.016730 3.820862 2.542226 3.100811 3.231375 0.000000 8.066585 5.446055 6.018969 5.888578 4.823694 7.348138 5.554376 8.309660 6.621600 8.049303 8.127209 6.330799 8.237209 7.289701 6.587114 5.939078 4.567083 3.507626 2.206010 1.105891 6.710283 6.690012 5.469005 5.400629 4.293268 4.239818 7.890210 7.456307 5.002929 6.250070 9.293013 8.547031 7.312524 7.354080 8.035643 8.363641 9.261657 8.299773 7.407481 6.743216 6.686117 6.076770 4.685660 2.545338 2.503215 3.882781 1.793085 0.000000 6.397127 3.731632 4.959026 5.231402 3.564403 6.770351 4.015533 7.533536 4.949683 7.292188 7.166037 4.610803 7.344513 6.299725 5.817903 5.124243 4.041812 2.796409 2.201046 1.106408 5.505089 5.662793 4.853946 4.999314 2.984379 3.252989 7.303539 7.126969 3.390142 4.835245 8.595413 7.568128 5.729490 5.635613 7.502657 7.206510 8.294283 7.630386 6.191410 6.246767 5.989265 4.971279 4.567884 3.111900 2.546455 2.674596 1.786441 1.790268 0.000000 0.2396545 0.1981925 0.1891022 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= 256 257 257 257 257 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 81509 LenC2= 14934 LenP2D= 45390. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 1.93D-03 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 257 257 260 261 261 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1236.78094022547 -1234.40856154190 2.372378683572 -1237.12410933344 -2.715547791541 -1237.31746475810 -0.193355424656 -1237.35853490621 -0.041070148115 -1237.36417395732 -0.005639051102 -1237.36444381125 -0.000269853931 -1237.36449967239 -0.000055861145 -1237.36450261882 -0.000002946429 -1237.36500725356 -0.000504634742 -1237.36500731813 -0.000000064573 -1237.36500755064 -0.000000232502 -1237.36500785321 -0.000000302576 -1237.36500788141 -0.000000028194 -1237.36500788494 -0.000000003537 -1237.36500788509 -0.000000000149 -1237.36500788512 -0.000000000025 -1237.36500788516 -0.000000000047 -1237.36500789 18 1.232975663151e+03 -6.323261390378e+03 2.141001297147e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284372. IVT= 234108 IEndB= 234108 NGot= 939524096 MDV= 308756673 LenX= 308756673 LenY= 308685476 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.87890176e-01 -6.38836427e-01 2.28141732e-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 46 47 48 49 17 8 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 1 1 1 1 1 1 -0.006714278 0.037623052 -0.039447064 0.017914506 0.007550156 -0.002993004 0.002092259 -0.002823694 -0.002568776 -0.001189167 -0.002162819 -0.001606085 0.002462146 0.003699774 0.002003491 0.000857251 0.000430896 0.007509188 0.002792782 -0.002465347 0.005863220 -0.001936107 0.003517849 -0.001787776 -0.005357816 0.001713556 0.000242419 -0.002135182 -0.003353504 0.001676312 0.009006021 -0.003524768 -0.010708800 -0.005703658 -0.039422770 0.042133065 -0.006844229 0.008714030 0.003338256 -0.008644381 -0.001121744 -0.000744406 0.005557989 0.000691514 -0.001707053 0.001231930 0.003032049 -0.000088309 0.002484886 0.005201512 -0.003648792 0.005295382 -0.006928106 0.000608027 0.005236719 0.002799736 -0.002374464 -0.004221158 -0.007653375 0.006294915 -0.001500000 0.004425460 -0.007358287 -0.008447982 -0.004644644 -0.000274493 0.005612011 0.005105266 -0.001448469 0.000913444 -0.003888811 0.007274215 0.006653728 0.004390499 0.000449847 0.000842426 -0.002919690 0.006869316 -0.006303703 -0.004943612 0.000810054 -0.000987528 0.004713503 0.006149809 0.005294350 -0.003140833 0.000467904 -0.005655678 -0.005267541 -0.001433494 -0.008960777 0.002122395 0.001947471 0.001505132 -0.002242940 -0.006863253 -0.003399268 0.002452298 -0.004475852 0.000014296 -0.006097417 -0.006174651 0.000986147 0.005951163 0.008317435 -0.001245557 -0.007207205 -0.006283411 -0.002766997 0.005156062 -0.008581861 0.001752133 0.003971748 0.005109652 0.000424901 -0.006899545 -0.006468769 -0.000611957 0.004968663 0.007595369 0.007260680 0.007201979 -0.001687937 -0.001300510 -0.004230627 -0.003504387 0.000631020 0.005467241 0.007773480 0.003521570 0.004542353 0.004205006 0.004116974 -0.006476455 -0.000502500 -0.002775394 -0.004392017 -0.007759329 -0.003616052 0.004908736 0.000713258 0.000443196 -0.005039350 0.007063191 -0.004586500 -0.003504678 -0.003923679 0.042133065 0.008143116 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1237.38592947222 -1237.38598202522 -0.000052553001 -1237.38653139834 -0.000549373113 -1237.38652502922 0.000006369114 -1237.38653298954 -0.000007960320 -1237.38653298914 0.000000000402 -1237.38653317643 -0.000000187287 -1237.38653319579 -0.000000019362 -1237.38653319666 -0.000000000870 -1237.38653319672 -0.000000000065 -1237.38653319674 -0.000000000013 -1237.38653320 11 1.231761960459e+03 -6.285994591458e+03 2.123102284441e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284372. IVT= 234108 IEndB= 234108 NGot= 939524096 MDV= 308756673 LenX= 308756673 LenY= 308685476 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.697330 -18.821783 -10.059147 -9.943172 -9.915489 -9.895901 -9.893705 -9.893526 -9.892618 -9.891956 -9.891281 -9.891205 -9.888862 -9.887834 -9.887830 -9.887705 -9.885989 -9.885681 -9.882009 -9.877608 -9.175986 -7.000105 -6.989861 -6.988094 -1.027067 -0.767827 -0.742907 -0.733485 -0.723645 -0.711523 -0.695302 -0.679453 -0.656614 -0.634873 -0.612372 -0.586041 -0.564127 -0.536933 -0.531035 -0.506065 -0.491659 -0.487435 -0.478828 -0.474729 -0.453432 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2.787613 2.734399 2.701431 2.668956 2.598926 2.690100 2.619866 2.725397 2.714769 2.628723 2.699171 2.689630 2.734197 2.680693 2.831603 2.673169 2.699419 2.706980 2.712797 2.763004 2.713829 2.763582 2.712340 2.755930 2.785381 2.797319 2.791220 2.861396 3.015811 4.893451 16.518341 16.527310 16.562525 34.792378 57.407093 57.404748 57.402918 57.398558 57.413801 57.411763 57.407539 57.406771 57.405575 57.390807 57.392330 57.382065 57.384973 57.381261 57.370903 57.381285 57.393658 57.403361 105.845395 561.794468 1.231761960459D+03 PT8849.900S 2017-07-25T02:47:52.000+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 46 47 48 49 Cl O 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 H H H H H H 0.017610 -0.118875 -0.402771 -0.362522 -0.376388 -0.419908 -0.413136 -0.476211 -0.446027 -0.202082 -0.145674 -0.056186 -0.552547 -0.160523 -0.176103 -0.542042 -0.165619 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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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 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 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 0.74386 1.22399 0.97472 1.01124 1.08563 0.92676 1.80175 1.79628 1.78881 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0.23880 0.51069 0.27070 0.51148 0.27803 0.51112 0.27866 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 46 47 48 49 Cl O 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 H H H H H H -0.115377 -0.097590 -0.391864 -0.352484 -0.368744 -0.412501 -0.408328 -0.471316 -0.422015 -0.173472 -0.160726 -0.000536 -0.540441 -0.158910 -0.164449 -0.527571 -0.185246 -0.161918 -0.443094 -0.666502 0.208485 0.190810 0.218844 0.184636 0.230658 0.195270 0.196910 0.200071 0.224020 0.207185 0.200703 0.204655 0.272182 0.268683 0.222244 0.213274 0.207678 0.201402 0.229653 0.214108 0.205312 0.221373 0.213646 0.203428 0.201405 0.247132 0.218607 0.210491 0.210218 0.00000 -9.02915920e-01 -8.96165550e-01 7.10461112e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2950 -2.2778 1.8058 3.7036 -133.3397 -120.7828 -135.8969 4.6966 3.1682 4.1791 -3.3332 9.2236 -5.8904 4.6966 3.1682 4.1791 -12.6402 -6.3799 93.9473 -0.5259 1.1855 33.7693 -3.2382 10.1871 16.8968 -7.1702 -4500.1784 -3097.5991 -2873.2708 144.0514 -29.4681 169.6245 88.8040 1.9171 -36.3489 -1271.2450 -1176.6137 -957.9637 7.1304 6.3616 39.7324 0 -1237.3865332 7.115E-9 1.093E-5 -2.4781654,6.8575483,-4.3793828,3.4917715,2.3554596,3.1070645 C01 [X(C18H29Cl1O1)] -0.9029159 -0.8961655 0.7104611 @ -0.000011541 0.000000974 -0.000002044 -0.000025011 -0.000003227 0.000006345 -0.000008737 0.000017839 0.000014621 -0.000014043 0.000013312 -0.000011289 0.000011362 -0.000013039 -0.000012654 0.000011665 -0.000021139 -0.000013958 -0.000017744 0.000008493 0.000003142 0.000011164 0.000008649 -0.000006749 -0.000005245 -0.000015363 -0.000030423 -0.000000694 0.000001826 0.000015615 -0.000007673 0.000000878 0.000009145 0.000048174 -0.000001875 -0.000005230 0.000001692 0.000008602 -0.000020087 0.000014373 0.000004015 0.000000019 0.000015543 0.000005709 0.000020955 -0.000018230 -0.000020726 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-0.000012476 0.000002614 -0.000004991 -0.000002194 -0.000000979 -0.000002829 -0.000007920 0.000002361 0.000007362 0.000014441 -0.000004881 -0.000001086 -0.000000933 -0.000002532 -0.000001476 -0.000011975 0.000002008 -0.000001551 -0.000009702 0.000006960 267.64499999999987 AuxInfo=1/0/N:20,19,18,17,16,15,14,13,11,10,8,6,4,3,5,7,9,12,1,2/CRV:3.3,4.3,6.3,7.3,9.3,10.3,18.3,20.1/rA:49ClO1CCCCCCCC3C3C3CC3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s10;s1s2s9;s11;s13;s14;s15;s16;s17;s18;s19;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s13;s13;s14;s15;s16;s16;s17;s19;s19;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000100933 EM64L-G09RevD.01 25-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C18H29ClO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 267.64499999999987 0 1 AuxInfo=1/0/N:20,19,18,17,16,15,14,13,11,10,8,6,4,3,5,7,9,12,1,2/CRV:3.3,4.3,6.3,7.3,9.3,10.3,18.3,20.1/rA:49ClO1CCCCCCCC3C3C3CC3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s10;s1s2s9;s11;s13;s14;s15;s16;s17;s18;s19;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s13;s13;s14;s15;s16;s16;s17;s19;s19;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9319.inp" -scrdir="/scratch/" chk=000100933-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 000100933 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 35 16 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 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 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000282 0.000058 0.085451 0.024584 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.098151e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1693.7438066125 266 608 266 81 81 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 49 49 49 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 0 0 0 0 267.64499999999987 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8.067119 6.347656 7.438062 7.219223 5.584316 6.966096 5.799532 4.893803 3.975761 2.551530 1.515954 0.000000 7.021077 4.444483 5.273607 5.222222 4.070261 6.706606 4.826135 7.524990 5.746957 7.178685 7.149364 5.342663 7.223958 6.229064 5.571332 4.930978 3.641979 2.548347 1.551282 0.000000 4.289644 4.152118 1.107553 2.169706 2.185830 2.833082 2.866046 2.817036 2.859861 3.227620 3.235242 3.488648 4.441416 4.454738 5.221458 5.842563 6.000405 5.831224 6.531651 5.849247 0.000000 5.698543 5.168401 1.111073 2.185764 2.187552 2.831610 2.830435 3.501808 3.504921 4.413804 4.803807 4.571389 6.083225 6.129875 6.742209 7.256586 7.126935 6.730472 7.085336 6.051831 1.780566 0.000000 5.903392 4.956002 2.170559 1.108454 2.786540 2.179058 4.246590 2.865138 4.748400 2.759893 3.309804 4.885518 4.129001 4.164764 4.389716 5.126012 4.875768 4.903366 5.327238 4.708454 2.503986 3.092328 0.000000 7.004367 5.828169 2.176652 1.109763 2.778696 2.176749 4.226225 3.551432 5.173280 4.084854 4.857273 5.712570 5.855029 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6.998923 7.367434 7.534253 8.294766 7.718166 2.302004 3.091776 3.312289 3.922387 4.639195 5.068879 2.502122 3.100569 6.164928 5.241936 1.774700 0.000000 2.813411 3.236854 2.858565 4.284498 2.860209 5.045909 2.213563 4.835722 1.103494 5.085911 4.589922 2.130678 5.502699 5.130753 5.965370 6.200165 6.536147 6.151663 6.993634 6.410077 2.240093 3.107988 4.504223 5.009651 3.207232 3.879464 5.258414 6.076998 3.111879 2.556311 5.778375 4.029702 0.000000 3.067573 3.064378 4.146229 5.633000 3.556600 6.594196 2.204385 6.552773 1.109791 6.778334 6.221868 2.105553 6.950555 6.303711 6.961109 6.832637 7.055237 6.406069 7.136734 6.535333 3.831962 4.270333 5.838177 6.148987 3.900905 4.357700 6.734792 7.602908 2.556582 2.449458 7.506572 5.765522 1.760622 0.000000 6.804678 6.827626 4.428719 3.453165 5.459943 2.883649 6.684278 2.231170 6.657187 1.102798 2.121464 6.587602 2.778263 3.832546 4.367509 5.733717 6.041323 6.664695 7.406436 7.225800 4.106715 5.140823 2.947939 4.263744 5.153853 5.984226 3.894307 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5.710714 7.378362 9.084653 8.248538 7.349466 8.438011 8.669259 7.955623 7.191842 7.760753 6.501696 6.029550 5.006271 4.683602 3.476261 2.618711 0.000000 4.093121 3.179095 5.947554 6.180950 5.363863 7.189136 5.723128 6.925816 5.239900 5.878934 4.949301 3.883765 4.199541 2.677849 2.164614 1.105834 2.165790 2.679383 4.194771 5.020242 5.548533 6.995960 5.304348 6.788088 4.340040 6.068607 8.108579 7.584628 5.731095 6.809735 7.911759 6.899256 5.523547 5.989203 6.127141 5.026083 4.713769 4.674471 2.440787 3.129581 1.782790 0.000000 6.885953 5.221414 6.582424 6.157339 5.997686 7.193722 6.925387 7.390713 7.099084 6.321999 5.969300 6.097555 5.231901 4.147603 2.879671 2.237958 1.102765 2.125323 2.778936 3.920554 6.615738 7.665259 5.113712 6.378283 4.919470 6.231895 8.194282 7.163841 6.838881 7.955386 8.293148 7.788848 7.410837 8.031654 6.065378 6.522125 6.073554 5.049411 4.675512 2.741177 2.570413 3.130831 0.000000 7.816272 5.469114 6.695384 6.343761 5.741984 7.645846 6.616868 8.275522 7.241220 7.567306 7.450131 6.490949 7.102361 6.037327 4.985302 4.195367 2.673640 2.159747 1.107378 2.189906 7.080658 7.633289 5.526862 6.175799 4.818420 5.571527 8.466204 7.623296 6.244062 7.547980 9.236102 8.639333 7.795954 8.093384 7.372722 7.880200 8.060861 7.001265 6.361066 4.969034 4.681201 4.672123 2.435668 0.000000 7.440652 4.869977 7.037171 7.063963 5.796501 8.504167 6.272577 9.093895 6.845808 8.475278 8.182343 6.023525 7.882703 6.623017 5.702606 4.582693 3.248933 2.157389 1.110187 2.175292 7.391180 7.906875 6.372049 6.927462 4.929726 5.656385 9.234975 8.679946 5.646808 7.215777 10.134548 9.260468 7.603675 7.512499 8.481398 8.396611 8.762751 8.002244 6.660699 5.989716 5.038519 4.679293 3.521371 1.778792 0.000000 4.892189 2.530818 5.440732 5.759920 4.332391 7.124649 4.654888 7.363715 4.761852 6.671637 6.102896 3.673604 5.817937 4.454220 3.853228 2.773732 2.121182 1.101234 2.231913 2.871741 5.470405 6.402832 5.035999 6.011688 3.322284 4.689324 7.902888 7.525909 4.282310 5.741438 8.444816 7.347532 5.419715 5.484854 6.911200 6.139947 6.593086 6.203449 4.247121 4.529424 3.543179 2.435816 3.098255 3.126029 2.597336 0.000000 6.887031 4.535459 4.495704 4.235877 3.509015 5.681235 4.568697 6.559668 5.528876 6.256540 6.367890 5.258273 6.552253 5.736041 5.167156 4.829001 3.633449 2.832001 2.200195 1.105265 5.124495 5.302359 3.708383 3.903737 2.841322 3.119371 6.325458 5.813516 4.340135 5.345767 7.549908 6.835412 6.030063 6.432174 6.259539 6.651098 7.603065 6.620109 5.926187 5.319477 5.736021 5.016731 3.820862 2.542226 3.100811 3.231375 0.000000 8.066585 5.446055 6.018970 5.888578 4.823694 7.348139 5.554376 8.309661 6.621600 8.049304 8.127209 6.330800 8.237210 7.289702 6.587115 5.939079 4.567084 3.507627 2.206011 1.105891 6.710284 6.690013 5.469005 5.400629 4.293269 4.239818 7.890210 7.456307 5.002930 6.250070 9.293014 8.547031 7.312525 7.354081 8.035644 8.363642 9.261657 8.299774 7.407482 6.743217 6.686118 6.076770 4.685661 2.545338 2.503215 3.882782 1.793086 0.000000 6.397127 3.731632 4.959026 5.231402 3.564403 6.770352 4.015532 7.533536 4.949683 7.292188 7.166037 4.610803 7.344513 6.299725 5.817903 5.124243 4.041812 2.796409 2.201046 1.106409 5.505089 5.662793 4.853945 4.999314 2.984380 3.252990 7.303539 7.126970 3.390142 4.835244 8.595413 7.568128 5.729491 5.635613 7.502657 7.206510 8.294283 7.630386 6.191410 6.246768 5.989265 4.971279 4.567884 3.111900 2.546456 2.674596 1.786442 1.790269 0.000000 C18H29ClO 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 0 0 0 0 267.64499999999987 AuxInfo=1/0/N:20,19,18,17,16,15,14,13,11,10,8,6,4,3,5,7,9,12,1,2/CRV:3.3,4.3,6.3,7.3,9.3,10.3,18.3,20.1/rA:49ClO1CCCCCCCC3C3C3CC3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s10;s1s2s9;s11;s13;s14;s15;s16;s17;s18;s19;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s11;s13;s13;s14;s15;s16;s16;s17;s19;s19;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2396545 0.1981925 0.1891022 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= 81509 LenC2= 14934 LenP2D= 45390. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 1.93D-03 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 255 257 257 257 257 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1236.86931827244 -1234.75613936918 2.113178903260 -1237.15409959330 -2.397960224116 -1237.34946299770 -0.195363404405 -1237.38165555051 -0.032192552811 -1237.38596963382 -0.004314083305 -1237.38631540577 -0.000345771955 -1237.38637083075 -0.000055424980 -1237.38637347396 -0.000002643204 -1237.38638611075 -0.000012636788 -1237.38638624741 -0.000000136667 -1237.38638654426 -0.000000296846 -1237.38638692681 -0.000000382549 -1237.38638697507 -0.000000048259 -1237.38638698251 -0.000000007439 -1237.38638698268 -0.000000000176 -1237.38638698274 -0.000000000060 -1237.38638698273 0.000000000007 -1237.38638698 18 1.231762581850e+03 -6.285995627375e+03 2.123102851929e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=640284820. IVT= 234556 IEndB= 234556 NGot= 939524096 MDV= 308756225 LenX= 308756225 LenY= 308685028 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= 35511 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 939523336 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=640064420. 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.50D-14 1.00D-09 XBig12= 2.73D+02 6.76D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 1.53D+02 3.40D+00. 147 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 4.38D-01 6.50D-02. 147 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 9.26D-05 9.36D-04. 63 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 5.70D-09 5.73D-06. 3 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 1.97D-13 4.96D-08. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 654 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 205.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 214.832 -1.125 192.332 -7.480 -17.008 210.191 346.118 -9.191 318.832 -34.220 -18.098 375.373 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5389.100S 2017-07-25T03:10:57.000+02:00 -100.69731 -18.82177 -10.05913 -9.94316 -9.91548 -9.89589 -9.89370 -9.89352 -9.89262 -9.89195 -9.89127 -9.89120 -9.88887 -9.88783 -9.88783 -9.88771 -9.88599 -9.88567 -9.88200 -9.87761 -9.17597 -7.00009 -6.98984 -6.98808 -1.02706 -0.76782 -0.74290 -0.73348 -0.72364 -0.71152 -0.69530 -0.67945 -0.65661 -0.63487 -0.61237 -0.58604 -0.56413 -0.53693 -0.53103 -0.50606 -0.49165 -0.48743 -0.47883 -0.47473 -0.45342 -0.44757 -0.41928 -0.41455 -0.40744 -0.39962 -0.39377 -0.39330 -0.38335 -0.37976 -0.37870 -0.36950 -0.36129 -0.35710 -0.35205 -0.34580 -0.33494 -0.33224 -0.32255 -0.31590 -0.31080 -0.30865 -0.30307 -0.29757 -0.29147 -0.28886 -0.28519 -0.27922 -0.27625 -0.27534 -0.27323 -0.26975 -0.26915 -0.26235 -0.20731 -0.20162 -0.19514 -0.09617 -0.04393 -0.02093 -0.00192 0.01309 0.06367 0.07242 0.08428 0.09479 0.09624 0.10247 0.10507 0.11281 0.11559 0.12208 0.12752 0.13185 0.13357 0.13566 0.14278 0.14567 0.14952 0.15057 0.15369 0.15864 0.16272 0.16543 0.17042 0.17148 0.17662 0.17945 0.18220 0.18490 0.18894 0.19399 0.19670 0.20193 0.20528 0.20727 0.21358 0.21520 0.22043 0.22248 0.23362 0.23648 0.23943 0.24975 0.25946 0.26290 0.26962 0.27400 0.28330 0.28726 0.28857 0.30121 0.30235 0.31049 0.31447 0.31768 0.32983 0.33281 0.33742 0.34159 0.34550 0.35130 0.35265 0.35666 0.36397 0.36548 0.37846 0.38463 0.38666 0.39695 0.40044 0.41051 0.41554 0.42113 0.42968 0.43857 0.44101 0.44507 0.45169 0.46294 0.47061 0.47320 0.48222 0.48470 0.48957 0.49941 0.50458 0.51653 0.52466 0.53373 0.54078 0.54244 0.54755 0.56097 0.58362 0.59367 0.61678 0.62130 0.62785 0.63900 0.64199 0.65672 0.67134 0.68723 0.70168 0.72024 0.73336 0.75414 0.77495 0.80020 0.80766 0.83684 0.85337 0.86410 0.87497 0.88858 0.90199 0.90804 0.92524 0.94217 0.96586 0.97284 0.97815 1.00015 1.01764 1.02136 1.02960 1.03896 1.05521 1.07979 1.08001 1.08998 1.09640 1.10209 1.11590 1.12329 1.12940 1.13577 1.14215 1.14835 1.15474 1.16904 1.21999 1.22935 1.25249 1.26777 1.27438 1.31186 1.32848 1.34046 1.34643 1.36851 1.38935 1.40745 1.41582 1.44974 1.47740 1.65676 5.89315 5.90546 5.91861 8.71793 22.35863 22.38292 22.43734 22.46896 22.49943 22.55557 22.56935 22.60102 22.62703 22.63815 22.65419 22.66385 22.66801 22.67662 22.68786 22.71522 22.73871 22.76830 41.47723 217.60062 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 46 47 48 49 Cl O 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 H H H H H H -0.115397 -0.097609 -0.391694 -0.352420 -0.368744 -0.412661 -0.408092 -0.471039 -0.422036 -0.173529 -0.160736 -0.000466 -0.540405 -0.158983 -0.164305 -0.527482 -0.185329 -0.161741 -0.443189 -0.666512 0.208437 0.190747 0.218818 0.184620 0.230611 0.195238 0.196907 0.200108 0.223958 0.207105 0.200655 0.204594 0.272151 0.268659 0.222217 0.213263 0.207670 0.201388 0.229674 0.214035 0.205318 0.221324 0.213618 0.203441 0.201423 0.247059 0.218607 0.210499 0.210226 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 Cl O C C C C C C C C C C C C C C C C C C -0.115397 -0.097609 0.007490 0.051018 0.057105 -0.015647 0.022971 -0.065789 0.118774 0.048688 0.052526 -0.000466 -0.131347 0.070692 0.049730 -0.100840 0.028289 0.085318 -0.038325 -0.027179 0.00000 -6.90069981e-01 9.09166872e-01 -9.05743461e-01 2.14831890e+02 -1.12491906e+00 1.92331927e+02 -7.48017922e+00 -1.70075616e+01 2.10190754e+02 -8.8958 -4.8759 -1.4570 0.0009 0.0017 0.0022 11.7898 18.5977 24.1430 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.8421 18.0169 24.0494 30.2946 32.9868 42.8788 50.5739 62.2206 77.3755 86.4896 99.7633 111.1018 121.7027 146.1392 156.1842 165.2664 193.6469 204.9197 217.2715 236.2368 248.8603 258.6751 275.6395 294.3023 314.3864 354.4035 383.6869 388.0663 399.6130 416.3267 440.3923 463.5729 473.9675 482.0030 508.3262 524.6386 666.8104 717.0272 752.0581 762.9344 772.8981 790.0353 803.3485 817.9490 838.9602 864.2189 882.3442 888.2964 909.0647 911.8572 936.4561 948.7945 964.6530 968.2997 976.0320 980.9144 995.7528 1010.3136 1029.3607 1037.7930 1051.5824 1066.5598 1068.5837 1078.4859 1086.8539 1099.1034 1105.7698 1118.0150 1131.7719 1133.2284 1162.3655 1177.7851 1188.7596 1201.0292 1228.6116 1239.3621 1241.9173 1248.4223 1262.3741 1270.6611 1283.0807 1285.5836 1289.2388 1292.9712 1298.9711 1300.6787 1303.1789 1319.6222 1327.0574 1337.4510 1343.8291 1346.4560 1350.4158 1353.1866 1361.4758 1382.5381 1432.0437 1452.7160 1453.4888 1457.5303 1458.7087 1460.7202 1462.9528 1465.3109 1471.5986 1474.1620 1478.9660 1487.6467 1675.9514 1682.6893 1687.2248 1760.8408 2940.3315 2948.2011 2953.3647 2956.7491 2961.0576 2963.8365 2972.3125 2973.4304 2976.8869 2982.8343 2995.3127 3004.0706 3010.4883 3020.9388 3024.5941 3030.2492 3032.7644 3036.0807 3040.6026 3049.7755 3061.3560 3062.6189 3068.9027 3069.3935 3070.1877 3071.9071 3076.5918 3083.8161 3090.9926 7.1810 4.6855 4.8738 7.1887 4.3501 3.4161 4.3878 5.8005 2.4362 2.5806 2.4463 2.6296 2.5978 2.0131 2.6594 2.6896 2.5836 1.7332 1.8429 2.0941 2.9679 2.6635 1.7787 2.6560 3.4295 3.0911 11.8303 2.6379 2.6594 2.1343 2.2040 2.6789 3.6530 2.3734 2.1109 3.0594 3.1696 1.1817 1.4034 1.3606 1.5538 1.4617 1.5512 1.8578 2.4853 2.4919 2.0206 2.0114 1.8757 1.9925 1.9962 1.8718 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