Gaussian 09 GINC-KIMIK2021 CBGUSER 000221518 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 524.0946999999998 0 1 AuxInfo=1/0/N:28,29,24,27,16,21,14,15,17,19,18,20,11,12,10,23,25,13,9,22,26,1,2,5,8,4,6,7,3/E:(27,28)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,25.1,27.1,28.1/rA:45BrBrSOOO1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;;s3;s3;;;s9;s9;s9;s3s10;s11;s12;s10;s11;s14;s12;s15;s13;s5s18;s1s17s22;s16;s2s19;s8s20s25;s21s24;s18;s20;s14;s15;s16;s17;s19;s21;s24;s27;s28;s28;s28;s29;s29;s29;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7345.inp" -scrdir="/scratch/" chk=000221518.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000221518 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 79 79 32 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 R47 1 2 3 3 3 3 4 5 5 8 9 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 24 24 25 27 28 28 28 29 29 29 23 25 4 6 7 13 44 22 45 26 10 11 12 13 16 14 17 15 19 21 18 30 20 31 24 32 23 33 22 28 25 34 26 29 27 35 23 27 36 26 37 38 39 40 41 42 43 1.899 1.8956 1.6853 1.4436 1.4356 1.7219 0.9714 1.3651 0.9984 1.2084 1.4896 1.4796 1.3571 1.4008 1.4069 1.4093 1.3991 1.4691 1.4748 1.405 1.3928 1.0914 1.3455 1.0947 1.3953 1.0907 1.3969 1.102 1.4224 1.4898 1.3411 1.0958 1.5036 1.4881 1.3943 1.0993 1.4027 1.4002 1.0921 1.499 1.09 1.1005 1.098 1.1033 1.0976 1.1016 1.1046 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 6 6 7 3 22 10 10 11 9 9 13 9 9 14 9 9 15 3 3 10 11 11 18 12 12 20 10 10 24 11 11 23 14 14 22 12 12 25 15 15 26 13 13 27 5 5 18 1 1 17 16 16 27 2 2 19 8 8 20 21 21 24 18 18 18 38 38 39 20 20 20 41 41 42 3 3 3 3 3 3 4 5 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 6 7 13 7 13 13 44 45 11 12 12 13 16 16 14 17 17 15 19 19 10 21 21 18 30 30 20 31 31 24 32 32 23 33 33 22 28 28 25 34 34 26 29 29 27 35 35 18 23 23 17 22 22 27 36 36 19 26 26 20 25 25 24 37 37 38 39 40 39 40 40 41 42 43 42 43 43 103.1328 106.5937 100.4289 120.6479 113.5623 109.9058 116.1792 112.8983 114.4247 122.0473 123.476 123.0231 117.318 119.6589 119.8476 119.879 120.2706 122.4057 121.2963 116.2974 123.6681 116.7468 119.5779 121.0569 119.4774 119.4657 122.9124 116.6618 120.4257 120.2965 119.6951 120.0079 119.4984 119.6294 120.8654 118.1986 121.5345 120.2638 121.5777 116.994 121.4263 121.3338 123.0295 115.6366 120.6786 119.8121 119.5079 115.283 123.9878 120.7291 119.5211 120.237 120.2416 120.128 119.9231 119.9485 121.2542 115.9138 122.832 122.837 122.6841 114.4747 119.6589 120.1341 120.207 111.0478 112.126 111.8455 107.7422 106.6525 107.1464 112.6525 110.8648 111.712 107.4751 107.3692 106.4564 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 13 4 4 6 6 7 7 45 45 11 11 12 12 10 10 12 12 10 10 11 11 9 9 16 16 9 9 13 13 9 9 17 17 9 9 14 14 9 9 19 19 9 9 15 15 3 3 10 10 11 11 30 30 12 12 31 31 10 10 32 32 11 11 33 33 14 14 28 28 14 14 14 22 22 22 12 12 34 34 15 15 29 29 15 15 15 26 26 26 13 13 35 35 5 5 18 18 16 16 36 36 2 2 19 19 3 3 3 3 3 3 3 3 3 5 5 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 4 4 4 13 13 13 13 13 13 22 22 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 14 14 14 14 17 17 17 17 15 15 15 15 19 19 19 19 21 21 21 21 18 18 18 18 20 20 20 20 24 24 24 24 23 23 23 23 22 22 22 22 28 28 28 28 28 28 25 25 25 25 26 26 26 26 29 29 29 29 29 29 27 27 27 27 23 23 23 23 27 27 27 27 26 26 26 26 44 44 44 10 21 10 21 10 21 18 23 13 16 13 16 14 17 14 17 15 19 15 19 3 21 3 21 24 32 24 32 18 30 18 30 23 33 23 33 20 31 20 31 25 34 25 34 27 35 27 35 22 28 22 28 26 29 26 29 27 36 27 36 1 22 1 22 5 23 5 23 38 39 40 38 39 40 2 26 2 26 8 25 8 25 41 42 43 41 42 43 24 37 24 37 1 17 1 17 21 37 21 37 8 20 8 20 19.8191 -108.1855 137.2268 -86.9271 92.0871 22.4818 -158.504 161.0189 -19.967 179.647 -0.3455 79.2453 -100.8559 -103.2897 76.6091 62.8614 -116.5353 -114.5625 66.0407 -175.8041 3.9197 1.4286 -178.8476 -1.1062 179.9061 178.9973 0.0096 179.8048 -0.4273 -0.2928 179.4751 -179.6943 0.3385 -0.2999 179.7329 179.061 0.0037 -0.3332 -179.3905 174.2545 -5.6659 -5.4822 174.5974 -173.9169 6.5852 5.823 -173.6749 -178.9039 1.538 0.1527 -179.4054 0.5272 179.8878 -179.5056 -0.145 -0.8006 179.0405 179.1169 -1.042 0.4152 -179.809 -179.3519 0.4239 -179.0663 0.7198 -0.0208 179.7653 179.8706 -0.1367 0.5015 -179.5057 -75.2502 45.3431 165.7322 104.0974 -135.3093 -14.9202 -179.9835 0.0946 -0.5079 179.5702 -172.7748 6.4985 7.3729 -173.3537 38.7075 -81.7767 159.6624 -141.443 98.0728 -20.4881 -0.0324 179.9848 179.527 -0.4557 -0.7118 179.5037 179.2961 -0.4884 -0.2517 179.731 179.9725 -0.0448 -6.8371 173.8884 173.0887 -6.1859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 241 270 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= 21736 NPrTT= 109437 LenC2= 18885 LenP2D= 57772. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 332 RedAO= T EigKep= 3.52D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00067 0.00107 0.00129 0.00790 0.00865 0.01222 0.01327 0.01389 0.01461 0.01549 0.01676 0.01779 0.01812 0.01859 0.01916 0.01939 0.01996 0.02002 0.02058 0.02067 0.02076 0.02090 0.02097 0.02099 0.02110 0.02121 0.02131 0.02138 0.02153 0.02169 0.02193 0.02375 0.02569 0.03181 0.05016 0.05071 0.07120 0.07224 0.07384 0.07504 0.10659 0.13111 0.14775 0.15389 0.15631 0.15968 0.15987 0.15989 0.15993 0.15998 0.15999 0.16004 0.16005 0.16013 0.16023 0.16039 0.16061 0.16087 0.16169 0.17664 0.18281 0.18647 0.20875 0.21958 0.22115 0.22580 0.23065 0.23498 0.23564 0.23958 0.24233 0.24843 0.24950 0.24976 0.24987 0.24997 0.25009 0.25055 0.25248 0.25360 0.25861 0.26535 0.27520 0.31352 0.31917 0.32391 0.32982 0.33155 0.33294 0.33438 0.33477 0.33498 0.33671 0.33745 0.33811 0.33907 0.33938 0.34096 0.34219 0.34546 0.34642 0.34645 0.34723 0.34803 0.34966 0.35401 0.36964 0.38638 0.40878 0.41469 0.41570 0.43593 0.44301 0.44849 0.45377 0.45704 0.46144 0.46441 0.47793 0.48894 0.50917 0.52362 0.52848 0.53688 0.53934 0.57855 0.67215 0.98851 0.99877 RFO step: Lambda=-5.06433657D-08. 1 2 0.00056049 0.00000042 0.00000040 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 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 3.72427 3.68388 3.51685 3.05211 3.05909 3.57928 1.89315 2.62872 1.88188 2.40993 2.83094 2.79303 2.66131 2.67755 2.69408 2.69325 2.69217 2.75825 2.75881 2.65288 2.65651 2.06988 2.60533 2.06916 2.66624 2.06925 2.64228 2.06378 2.69409 2.85868 2.59620 2.06680 2.81920 2.85232 2.66954 2.06866 2.68222 2.67004 2.06889 2.80752 2.06779 2.08839 2.08340 2.08819 2.08434 2.08889 2.08876 1.91746 1.87299 1.69222 2.08316 1.96088 1.89498 1.86723 1.92708 2.03400 2.09317 2.15441 2.19055 2.07957 2.01206 2.10731 2.10581 2.06948 2.13316 2.10509 2.04491 2.11991 1.98548 2.17366 2.13917 2.07979 2.06416 2.14474 2.06125 2.07560 2.12563 2.05848 2.09888 2.07928 2.09256 2.10894 2.06187 2.13969 2.08160 2.11017 2.07726 2.09447 2.10708 2.14637 2.02957 2.06579 2.09340 2.12344 2.04378 2.15383 2.08552 2.09233 2.06002 2.13061 2.10329 2.08508 2.09481 2.09761 2.03781 2.14767 2.11892 2.15271 2.01148 2.08569 2.09061 2.10682 1.93524 1.93654 1.94068 1.89433 1.85676 1.89781 1.94631 1.92751 1.93306 1.90329 1.90523 1.84549 1.21738 -1.07238 -3.02667 -1.59057 1.64440 0.41396 -2.63426 2.75644 -0.29177 -3.13682 -0.00736 1.05691 -2.03409 -2.14361 1.04857 0.66504 -2.43896 -2.41534 0.76384 -2.85037 0.28521 0.22803 -2.91957 0.16735 -3.07803 -3.02310 0.01470 3.07484 -0.04526 -0.02121 -3.14131 -3.13856 0.01572 -0.03379 3.12049 3.12756 0.05968 0.02275 -3.04513 3.14112 0.06083 0.00534 -3.07495 3.12533 0.03829 -0.02197 -3.10901 3.04883 -0.05744 0.00395 -3.10232 0.02089 -3.12907 -3.13328 -0.00006 0.01534 -3.10637 3.09515 -0.02656 0.00952 -3.13526 3.12912 -0.01565 -3.11857 -0.00025 -0.05141 3.06691 3.13249 0.00252 -0.00102 -3.13098 -2.09051 0.01601 2.13063 1.04261 -3.13405 -1.01943 -3.10796 0.01787 -0.02145 3.10437 3.13600 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0.00007 -0.00011 -0.00001 0.00000 0.00002 0.00002 -0.00001 -0.00004 0.00005 0.00004 -0.00003 -0.00002 0.00005 0.00000 -0.00003 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00004 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00002 -0.00003 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00006 0.00000 0.00002 0.00000 -0.00003 -0.00001 0.00000 0.00001 -0.00014 0.00005 0.00019 0.00000 -0.00003 -0.00004 0.00012 0.00003 0.00004 -0.00005 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00002 0.00002 0.00004 0.00000 -0.00004 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00003 0.00000 -0.00003 0.00003 -0.00002 0.00003 -0.00001 0.00000 0.00005 -0.00005 0.00003 -0.00002 -0.00001 0.00005 -0.00003 -0.00002 0.00001 -0.00004 0.00003 -0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00001 -0.00005 0.00004 0.00000 0.00000 -0.00001 0.00001 -0.00004 0.00000 0.00003 -0.00008 0.00003 0.00007 0.00003 0.00001 -0.00002 0.00003 -0.00001 -0.00005 0.00032 0.00038 0.00034 0.00026 0.00032 0.00019 0.00026 0.00014 0.00020 -0.00019 -0.00020 -0.00012 -0.00027 -0.00005 -0.00020 -0.00011 -0.00007 -0.00017 -0.00013 0.00022 0.00014 0.00029 0.00022 -0.00010 -0.00016 0.00005 -0.00002 0.00013 0.00012 -0.00001 -0.00001 0.00009 0.00010 0.00005 0.00006 -0.00005 -0.00004 -0.00001 0.00000 0.00004 0.00004 0.00012 0.00012 -0.00009 -0.00005 -0.00016 -0.00013 -0.00003 -0.00002 0.00003 0.00004 -0.00003 -0.00012 -0.00004 -0.00013 0.00006 0.00004 0.00006 0.00004 0.00002 0.00001 0.00003 0.00001 -0.00002 -0.00003 -0.00004 -0.00005 -0.00003 -0.00002 0.00006 0.00007 0.00199 0.00187 0.00197 0.00190 0.00177 0.00187 0.00001 0.00003 -0.00002 0.00000 0.00006 -0.00019 0.00008 -0.00017 0.00024 0.00017 0.00024 0.00022 0.00015 0.00022 -0.00001 -0.00001 -0.00003 -0.00002 0.00005 0.00006 0.00004 0.00005 -0.00001 -0.00001 0.00000 0.00000 -0.00009 0.00016 -0.00011 0.00014 3.72428 3.68387 3.51621 3.05219 3.05915 3.57918 1.89313 2.62872 1.88190 2.40994 2.83093 2.79300 2.66136 2.67758 2.69405 2.69323 2.69223 2.75825 2.75878 2.65287 2.65652 2.06988 2.60533 2.06915 2.66624 2.06925 2.64224 2.06377 2.69408 2.85868 2.59622 2.06680 2.81922 2.85229 2.66954 2.06866 2.68221 2.67002 2.06889 2.80746 2.06778 2.08841 2.08339 2.08816 2.08433 2.08889 2.08877 1.91733 1.87304 1.69241 2.08316 1.96085 1.89494 1.86735 1.92710 2.03403 2.09312 2.15442 2.19055 2.07956 2.01207 2.10730 2.10582 2.06947 2.13316 2.10508 2.04494 2.11995 1.98548 2.17362 2.13918 2.07978 2.06416 2.14472 2.06127 2.07561 2.12564 2.05849 2.09886 2.07927 2.09255 2.10897 2.06187 2.13966 2.08163 2.11015 2.07729 2.09445 2.10708 2.14642 2.02953 2.06582 2.09338 2.12343 2.04383 2.15380 2.08550 2.09233 2.05998 2.13065 2.10328 2.08508 2.09482 2.09758 2.03782 2.14769 2.11887 2.15275 2.01148 2.08568 2.09060 2.10683 1.93521 1.93654 1.94071 1.89425 1.85679 1.89788 1.94634 1.92752 1.93305 1.90332 1.90523 1.84543 1.21770 -1.07200 -3.02634 -1.59031 1.64473 0.41415 -2.63400 2.75658 -0.29157 -3.13701 -0.00755 1.05679 -2.03436 -2.14366 1.04837 0.66494 -2.43903 -2.41552 0.76370 -2.85015 0.28535 0.22833 -2.91935 0.16726 -3.07819 -3.02305 0.01468 3.07497 -0.04513 -0.02122 -3.14132 -3.13848 0.01581 -0.03374 3.12055 3.12750 0.05964 0.02273 -3.04513 3.14116 0.06087 0.00546 -3.07484 3.12524 0.03824 -0.02214 -3.10914 3.04880 -0.05746 0.00397 -3.10228 0.02086 -3.12920 -3.13332 -0.00019 0.01540 -3.10633 3.09521 -0.02651 0.00954 -3.13525 3.12915 -0.01563 -3.11859 -0.00029 -0.05145 3.06686 3.13246 0.00250 -0.00096 -3.13091 -2.08852 0.01788 2.13259 1.04451 -3.13228 -1.01756 -3.10794 0.01790 -0.02147 3.10437 3.13606 -0.01940 -0.02412 3.10361 -0.01421 -2.13348 2.11132 -3.13676 1.02716 -1.01123 -0.01672 3.13772 3.08889 -0.03985 -0.02317 3.14130 3.10601 -0.01270 0.01032 3.13894 -3.12807 0.00055 -0.02655 3.12921 3.13029 0.00287 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000140 0.000011 0.003575 0.000560 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.922227e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 3 3 4 5 5 8 9 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 24 24 25 27 28 28 28 29 29 29 23 25 4 6 7 13 44 22 45 26 10 11 12 13 16 14 17 15 19 21 18 30 20 31 24 32 23 33 22 28 25 34 26 29 27 35 23 27 36 26 37 38 39 40 41 42 43 1.9708 1.9494 1.861 1.6151 1.6188 1.8941 1.0018 1.3911 0.9958 1.2753 1.4981 1.478 1.4083 1.4169 1.4256 1.4252 1.4246 1.4596 1.4599 1.4038 1.4058 1.0953 1.3787 1.095 1.4109 1.095 1.3982 1.0921 1.4257 1.5127 1.3738 1.0937 1.4919 1.5094 1.4127 1.0947 1.4194 1.4129 1.0948 1.4857 1.0942 1.1051 1.1025 1.105 1.103 1.1054 1.1053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 6 6 7 3 22 10 10 11 9 9 13 9 9 14 9 9 15 3 3 10 11 11 18 12 12 20 10 10 24 11 11 23 14 14 22 12 12 25 15 15 26 13 13 27 5 5 18 1 1 17 16 16 27 2 2 19 8 8 20 21 21 24 18 18 18 38 38 39 20 20 20 41 41 42 3 3 3 3 3 3 4 5 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 6 7 13 7 13 13 44 45 11 12 12 13 16 16 14 17 17 15 19 19 10 21 21 18 30 30 20 31 31 24 32 32 23 33 33 22 28 28 25 34 34 26 29 29 27 35 35 18 23 23 17 22 22 27 36 36 19 26 26 20 25 25 24 37 37 38 39 40 39 40 40 41 42 43 42 43 43 109.8625 107.3143 96.9572 119.3563 112.3502 108.5741 106.9844 110.4133 116.5393 119.9298 123.4384 125.509 119.1508 115.2825 120.7398 120.6538 118.5723 122.2211 120.613 117.165 121.4617 113.7599 124.5416 122.5655 119.1631 118.2675 122.8846 118.1011 118.9232 121.7898 117.942 120.2567 119.1342 119.895 120.8335 118.1363 122.5952 119.2668 120.9038 119.0183 120.004 120.727 122.9778 116.2861 118.3611 119.9427 121.6641 117.0999 123.4052 119.4912 119.8814 118.0304 122.0752 120.5095 119.4665 120.0238 120.1839 116.7577 123.0526 121.405 123.3411 115.2491 119.501 119.7831 120.7118 110.8813 110.9556 111.1928 108.537 106.3846 108.7367 111.5155 110.4381 110.7563 109.0504 109.1618 105.7387 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 7 13 4 4 6 6 7 7 45 45 11 11 12 12 10 10 12 12 10 10 11 11 9 9 16 16 9 9 13 13 9 9 17 17 9 9 14 14 9 9 19 19 9 9 15 15 3 3 10 10 11 11 30 30 12 12 31 31 10 10 32 32 11 11 33 33 14 14 28 28 14 14 14 22 22 22 12 12 34 34 15 15 29 29 15 15 15 26 26 26 13 13 35 35 5 5 18 18 16 16 36 36 2 2 19 3 3 3 3 3 3 3 3 3 5 5 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 4 4 4 13 13 13 13 13 13 22 22 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 14 14 14 14 17 17 17 17 15 15 15 15 19 19 19 19 21 21 21 21 18 18 18 18 20 20 20 20 24 24 24 24 23 23 23 23 22 22 22 22 28 28 28 28 28 28 25 25 25 25 26 26 26 26 29 29 29 29 29 29 27 27 27 27 23 23 23 23 27 27 27 27 26 26 26 44 44 44 10 21 10 21 10 21 18 23 13 16 13 16 14 17 14 17 15 19 15 19 3 21 3 21 24 32 24 32 18 30 18 30 23 33 23 33 20 31 20 31 25 34 25 34 27 35 27 35 22 28 22 28 26 29 26 29 27 36 27 36 1 22 1 22 5 23 5 23 38 39 40 38 39 40 2 26 2 26 8 25 8 25 41 42 43 41 42 43 24 37 24 37 1 17 1 17 21 37 21 37 8 20 8 69.7507 -61.4429 -173.4156 -91.133 94.2173 23.7179 -150.9318 157.9325 -16.7172 -179.7268 -0.4215 60.5567 -116.5447 -122.8199 60.0787 38.1042 -139.7423 -138.389 43.7645 -163.3145 16.3414 13.0653 -167.2789 9.5886 -176.3582 -173.2109 0.8422 176.1754 -2.593 -1.2153 -179.9838 -179.8265 0.9005 -1.9359 178.791 179.1957 3.4194 1.3033 -174.473 179.9729 3.4852 0.3058 -176.1819 179.0683 2.1939 -1.259 -178.1334 174.685 -3.291 0.2261 -177.7499 1.1971 -179.2827 -179.5236 -0.0034 0.8789 -177.9818 177.3391 -1.5216 0.5452 -179.637 179.2856 -0.8966 -178.6809 -0.0146 -2.9454 175.7209 179.4782 0.1445 -0.0583 -179.3921 -119.7775 0.9173 122.076 59.7374 -179.5678 -58.409 -178.0729 1.0237 -1.229 177.8675 179.6797 -1.1009 -1.3863 177.8332 -0.828 -122.2492 120.956 -179.7357 58.8431 -57.9517 -0.9574 179.7788 176.982 -2.2818 -1.3304 179.9796 177.9591 -0.7308 0.5916 179.8484 -179.2252 0.0316 -1.516 179.2815 179.3587 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 524.0946999999998 AuxInfo=1/0/N:28,29,24,27,16,21,14,15,17,19,18,20,11,12,10,23,25,13,9,22,26,1,2,5,8,4,6,7,3/E:(27,28)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,25.1,27.1,28.1/rA:45BrBrSOOO1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;;s3;s3;;;s9;s9;s9;s3s10;s11;s12;s10;s11;s14;s12;s15;s13;s5s18;s1s17s22;s16;s2s19;s8s20s25;s21s24;s18;s20;s14;s15;s16;s17;s19;s21;s24;s27;s28;s28;s28;s29;s29;s29;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.808464 0.000000 5.497262 6.661769 0.000000 4.601838 8.108425 1.685302 0.000000 3.163365 10.719313 6.616147 5.414746 0.000000 4.774112 6.151423 1.443607 2.455566 6.366672 0.000000 6.557267 7.220903 1.435628 2.506630 7.833951 2.501594 0.000000 8.867197 3.062404 7.603602 8.709180 9.833661 6.636815 8.529139 0.000000 5.343426 5.297323 3.172688 3.701439 5.634586 2.851864 4.521152 5.479852 0.000000 6.299147 5.475006 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6.463471 5.058762 4.125722 7.613491 6.034338 2.667582 6.939236 4.627237 6.557439 4.929176 2.171633 8.918555 6.206057 5.272411 8.339938 4.684184 3.495085 9.239338 7.816375 1.102987 6.642212 2.412712 6.346582 4.256410 6.003876 9.773975 8.841639 10.309573 8.659783 8.181027 7.816493 0.000000 6.574601 5.620830 8.194665 8.859554 8.526776 6.899124 9.562250 2.790404 5.730331 7.048119 6.046563 4.539715 8.114174 7.232721 3.269454 7.544420 5.569764 7.904649 4.883191 2.159946 9.392985 7.522440 6.399251 8.898408 4.219713 2.821667 9.745816 9.263928 1.105391 7.815993 3.536473 7.007018 4.892223 5.953060 10.198294 9.405960 10.796344 10.051205 9.601749 9.386606 1.798439 0.000000 7.370645 5.608978 8.643489 9.225631 8.744282 7.582458 10.079303 2.799191 5.712872 6.930183 6.117930 4.522243 8.183431 7.103659 3.265939 7.117529 5.980057 7.844596 4.854698 2.163910 9.371819 7.713166 6.828923 8.441257 4.199487 2.820097 9.484740 9.052947 1.105326 7.503292 3.513888 6.368691 5.567651 5.930288 10.296785 8.773412 10.500569 9.968561 9.245341 9.092335 1.799631 1.762518 0.000000 5.107506 9.130236 2.357183 1.001810 4.854954 3.085634 2.972599 9.676344 4.628408 4.545926 3.976935 5.799199 3.702843 3.985431 6.581674 5.808052 4.011338 4.089806 6.602077 7.829192 4.391923 4.130862 4.076971 6.285454 7.827524 8.467831 5.687119 4.863479 8.850783 4.447040 6.379046 6.602741 4.425798 6.388047 4.226274 7.344591 6.411566 4.550146 5.192659 5.843593 8.574520 9.248592 9.764677 0.000000 2.534041 11.092868 6.637632 5.314455 0.995849 6.345910 7.907930 10.110874 6.160017 7.067646 4.698994 6.935203 7.264564 4.399195 6.653379 8.100363 3.923833 3.248470 8.339568 7.750493 8.357346 1.973096 2.532384 9.098362 9.237810 9.063688 9.217265 3.793092 7.940677 5.356717 5.725109 8.258182 4.642094 8.780700 8.700699 9.939913 10.128305 3.722189 4.879002 3.711149 7.087306 8.398046 8.777590 5.177810 0.000000 0.1376174 0.0748607 0.0578767 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= 320 320 320 320 320 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 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 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 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= 21736 NPrTT= 109437 LenC2= 18704 LenP2D= 57014. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 332 RedAO= T EigKep= 4.10D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 319 319 319 320 320 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1608.12090425694 -1607.59065196693 0.530252290013 -1607.84467877682 -0.254026809884 -1605.93482000992 1.909858766895 -1608.82962931917 -2.894809309247 -1608.80165984713 0.027969472041 -1608.82575216412 -0.024092316993 -1608.89729624344 -0.071544079316 -1608.90068765827 -0.003391414839 -1608.90107025474 -0.000382596470 -1608.90114912873 -0.000078873990 -1608.90115372170 -0.000004592966 -1608.90115526513 -0.000001543430 -1608.90115551712 -0.000000251991 -1608.90115552807 -0.000000010948 -1608.90115553029 -0.000000002220 -1608.90115553067 -0.000000000387 -1608.90115553082 -0.000000000150 -1608.90115553081 0.000000000017 -1608.90115553 19 1.587034877905e+03 -9.555434096003e+03 3.461413555442e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353296 IEndB= 353296 NGot= 939524096 MDV= 939297997 LenX= 939297997 LenY= 939187332 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 2.22966092e+00 8.33286948e-01 1.79923508e+00 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 35 16 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011605277 -0.004857292 -0.021337057 -0.020269156 0.004824237 0.001946253 0.058251453 0.000754747 0.086874819 0.050895218 0.029583812 0.025517140 0.027006261 -0.004974960 -0.008008561 -0.031994242 -0.171420547 -0.076026849 -0.071711132 0.155648798 -0.088663046 -0.059585642 -0.064650072 -0.000532709 0.016726942 0.014858930 0.001363096 -0.000028302 -0.018669569 -0.000846360 -0.006863916 -0.000120949 0.003130376 -0.027755006 -0.025355856 -0.006518053 -0.015065939 0.013494417 0.061403729 -0.004494402 0.003614309 -0.000005459 0.018236275 0.025159225 0.004702055 -0.001547107 -0.000611106 0.003207092 -0.003825001 -0.006009434 -0.016494269 -0.000424179 -0.001972901 -0.005297286 0.026463005 0.022843363 0.002872238 -0.019998608 -0.012210993 -0.000813021 0.000946644 0.014466413 -0.012399074 -0.004502633 0.002348587 0.008972689 -0.011299943 0.003015946 0.012604234 -0.002432718 0.003065397 0.011809852 -0.002330537 -0.020070680 -0.004037138 0.057860328 0.062641232 0.000640915 -0.002505778 0.006626398 0.004687610 0.014648769 -0.002759886 0.008139902 0.000115976 -0.016676184 -0.001388511 -0.000241699 0.000392139 0.002700842 0.000156941 -0.002283756 0.001379401 -0.000401718 -0.003120618 -0.000356176 0.004002233 0.000013170 0.005647657 -0.001717020 -0.001233069 0.000666791 0.000178253 -0.003119962 0.000076477 -0.000681472 0.000103616 0.001994012 -0.000584652 0.002713484 0.000233492 0.000193967 0.003801915 0.001751053 -0.003827988 -0.000773589 0.003120245 -0.001509679 0.000831167 -0.000745449 0.004891295 0.000518387 0.000973685 0.000322425 -0.000416071 -0.003772742 -0.000743374 0.002606923 -0.000146501 0.007197938 -0.013625016 -0.012536136 -0.003357356 0.001005898 0.003508744 0.171420547 0.029522029 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1609.00117356207 -1609.00118780082 -0.000014238754 -1609.00118394433 0.000003856494 -1609.00118784769 -0.000003903365 -1609.00118798927 -0.000000141576 -1609.00118801189 -0.000000022625 -1609.00118801509 -0.000000003194 -1609.00118801544 -0.000000000350 -1609.00118801560 -0.000000000165 -1609.00118801561 -0.000000000007 -1609.00118802 10 1.584473947737e+03 -9.427646999189e+03 3.399609597301e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 353296 IEndB= 353296 NGot= 939524096 MDV= 939297997 LenX= 939297997 LenY= 939187332 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.11548 -0.01976 -0.09931 0.01992 -0.06976 0.05183 0.02770 0.05174 0.15641 -0.03060 -0.14748 0.14381 0.03055 -0.04086 -0.05821 -0.14907 0.10949 0.21740 -0.13600 0.30692 0.00750 -0.02910 0.25337 -0.20911 0.09808 -0.03468 0.14008 0.13959 -0.01240 -0.01670 -0.05432 0.05983 0.37313 0.09242 -0.08833 0.29060 0.17137 0.12046 -0.04191 0.27358 -0.17674 -0.14080 -0.19556 0.06170 0.06357 -0.07081 0.01839 0.24429 -0.02122 -0.04946 -0.08120 -0.04461 0.09396 0.34390 -0.15880 0.06392 -0.03603 0.04476 -0.14303 -0.07518 0.12304 0.07991 0.00191 0.15940 -0.05034 0.00083 -0.02075 0.06413 -0.02296 0.15598 -0.10240 0.10183 0.00202 -0.03076 0.02573 -0.38216 -0.54110 0.03570 0.42672 0.11696 0.13182 -0.24349 0.11750 -0.61410 -0.29911 -0.44208 0.49193 1.28101 -0.84087 -0.02289 -0.20655 -0.03245 0.00643 0.01514 0.13151 -0.13952 -0.05330 -0.42694 -0.47028 -0.52188 -0.05955 0.13237 -0.02225 -0.84394 0.09755 0.01495 0.04763 -0.07227 0.15488 0.20795 0.30772 -0.67671 -0.11872 -0.26435 0.31904 0.27182 -0.15791 -0.01541 0.39579 -0.09216 -0.01257 -0.08025 0.21972 0.04202 -0.38719 -0.11151 -0.06346 0.01800 -0.04259 -0.08372 0.01416 0.02667 0.02743 0.11807 0.34988 0.01374 0.00487 -0.00944 -0.02801 -0.14713 -0.70037 -0.00493 -0.01991 -0.00458 0.01466 -0.00492 0.00986 0.05824 0.00863 -0.01594 0.00918 -0.04833 -0.00242 0.00269 0.01261 0.01379 0.01799 0.00555 -0.00440 -0.01243 0.02177 0.01755 0.00091 -0.00133 0.00096 -0.00829 -0.00004 -0.00190 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.21554 0.79141 1.30768 1.27816 1.07051 0.48820 0.47887 0.29528 0.01955 0.02162 0.01343 1.21430 0.78711 0.96267 1.34244 1.34650 0.20071 0.49571 0.54189 0.01146 0.03279 0.02182 0.74108 1.22731 0.97854 1.00429 1.15757 0.57996 1.79524 1.79661 1.79769 0.21056 0.20766 0.20887 0.65973 0.71011 0.70948 0.51848 0.25909 0.48313 1.13265 0.85919 0.96515 0.96121 0.92281 1.32643 1.08729 0.31929 0.56660 0.41533 1.13230 0.85942 0.94888 0.90155 1.04737 1.24679 1.16279 0.29752 0.45521 0.34196 1.13288 0.85885 0.98425 1.01695 1.16618 0.96513 1.12483 0.46458 0.34049 0.42731 1.13288 0.85884 0.98465 1.01076 1.17464 0.87974 1.20254 0.46954 0.31251 0.47223 1.13256 0.85910 0.97873 0.87056 1.19787 1.19326 0.96264 0.31458 0.32872 0.35187 1.17438 0.81365 0.75089 0.48181 0.92011 0.87512 0.77764 -0.07705 -0.05475 0.19907 1.17435 0.81371 0.74865 0.49505 0.80449 0.90613 0.88631 0.14639 -0.17975 -0.11718 1.17430 0.81379 0.74550 0.47105 0.89623 0.83459 0.88702 -0.11848 0.16460 -0.18295 1.17435 0.81378 0.75130 0.47923 0.90494 0.91295 0.78619 -0.17880 -0.21724 0.23160 1.17445 0.81361 0.74300 0.70910 0.83836 0.95355 0.77072 0.20412 0.03030 0.03796 1.17438 0.81384 0.75105 0.59587 0.91457 0.80212 0.89608 0.13253 0.21478 0.26036 1.17437 0.81381 0.75032 0.57965 0.95012 0.90082 0.76716 0.20052 0.17022 0.23948 1.17441 0.81392 0.75588 0.56298 0.77803 0.95157 0.87545 0.19481 0.16341 0.09238 1.17437 0.81384 0.75532 0.55130 0.91742 0.79149 0.90887 0.06388 0.20603 0.15372 1.17437 0.81392 0.75586 0.38508 0.92425 0.80487 0.86141 -0.12030 0.10893 -0.10588 1.17437 0.81384 0.75442 0.53840 0.89922 0.95157 0.76805 0.00780 0.16277 0.18564 1.17444 0.81384 0.75796 0.42394 0.89501 0.91769 0.74996 -0.21728 -0.06314 0.20876 1.17438 0.81398 0.75587 0.56275 0.77675 0.94403 0.89415 0.17491 0.12579 0.00508 1.17442 0.81383 0.76957 0.35653 0.77046 0.84739 0.92044 0.03520 0.11838 -0.05907 1.17444 0.81390 0.72908 0.77044 0.92980 0.84396 0.77633 0.16578 0.23515 0.01627 1.17443 0.81411 0.75846 0.53766 0.77999 0.91351 0.90759 0.21334 -0.04388 0.16706 1.17457 0.81378 0.74077 0.78930 0.78880 0.91338 0.81131 0.00629 0.10720 0.28116 1.17453 0.81376 0.78303 0.36592 0.89553 0.87730 0.72949 0.02753 0.03630 0.16898 1.17442 0.81412 0.75643 0.56194 0.78037 0.94477 0.87680 0.19310 0.08292 0.05049 1.17418 0.81431 0.72369 0.72979 0.91473 0.92657 0.89541 0.18846 0.22364 0.19504 1.17418 0.81432 0.72401 0.72846 0.93312 0.86939 0.93474 0.22213 0.14983 0.23690 0.51571 0.23480 0.51491 0.21318 0.51192 0.20561 0.50915 0.18660 0.51151 0.22080 0.50454 0.19731 0.51314 0.23852 0.51260 0.23476 0.50559 0.24730 0.51111 0.26954 0.50596 0.25003 0.51118 0.27548 0.50415 0.24391 0.50465 0.24714 0.47346 0.14238 0.47229 0.16980 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 Br Br S O O O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.019743 0.042604 0.954612 -0.555946 -0.393792 -0.481456 -0.498322 -0.189899 0.139139 0.321829 0.314353 0.341706 -0.275160 -0.555583 -0.546475 -0.362846 -0.336251 0.397495 -0.256064 0.338818 -0.227708 0.252856 -0.455166 -0.222267 -0.426563 0.127624 -0.235362 -0.785818 -0.787065 0.249498 0.271912 0.282466 0.304252 0.267688 0.298149 0.248336 0.252646 0.247111 0.219349 0.244005 0.213348 0.251943 0.248203 0.384159 0.357902 0.00000 2.44879816e+00 1.23279209e+00 2.12341074e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.2242 3.1334 5.3972 8.8141 -210.5990 -197.6392 -188.0377 -22.8605 -16.8723 13.2243 -11.8404 1.1195 10.7209 -22.8605 -16.8723 13.2243 210.6578 95.3936 154.5494 76.3922 127.8730 30.9334 21.8967 28.2923 97.2732 -4.8408 -10400.7609 -6508.1554 -2452.4696 -1088.1998 49.2446 -823.2964 -285.9182 219.9956 -392.5203 -3071.2797 -1958.4912 -1471.2408 -208.7565 -85.3463 -204.6889 0 -1609.001188 4.739E-9 2.27E-5 -8.803017,0.8322861,7.9707309,-16.9962299,-12.5441135,9.8319423 C01 [X(C21H16Br2O5S1)] 2.4487982 1.2327921 2.1234107 @ 0.000005794 -0.000001463 0.000003633 0.000006284 0.000001400 -0.000003669 0.000153917 0.000008901 0.000102935 -0.000134802 -0.000006032 -0.000056066 -0.000001045 0.000002162 0.000001821 -0.000004698 -0.000044320 -0.000025350 -0.000009220 0.000039493 -0.000016697 -0.000017486 -0.000027841 -0.000007060 -0.000007468 0.000014790 0.000012449 0.000004686 -0.000013233 -0.000003193 0.000011980 0.000008791 0.000013766 -0.000007409 -0.000012321 -0.000007677 0.000002545 0.000014656 -0.000014732 -0.000016391 0.000003704 -0.000005532 -0.000001665 -0.000000594 0.000005346 -0.000004247 -0.000001353 -0.000008076 0.000015170 -0.000009859 -0.000017819 0.000002556 -0.000004759 -0.000001303 0.000006425 0.000010524 0.000000595 0.000008559 -0.000009917 0.000002685 0.000000797 -0.000012820 -0.000003086 -0.000001893 -0.000002089 0.000002242 -0.000008579 0.000011149 0.000020238 -0.000000564 0.000008218 -0.000004695 -0.000002644 -0.000023978 -0.000006848 0.000017716 0.000048812 -0.000002366 -0.000006023 -0.000003200 0.000003908 -0.000004306 -0.000001398 0.000007565 0.000003251 0.000008999 -0.000004057 -0.000001099 -0.000001011 0.000001595 -0.000003337 -0.000000364 -0.000000302 -0.000002679 0.000001944 -0.000000307 0.000002107 -0.000000335 0.000002522 -0.000000017 -0.000000573 -0.000003280 -0.000000835 0.000001604 -0.000002192 -0.000003537 -0.000000879 -0.000003755 -0.000000190 0.000000180 -0.000003110 -0.000003503 0.000001110 0.000005277 -0.000001441 0.000000352 0.000001681 -0.000001564 0.000001223 0.000002172 -0.000003601 0.000000262 0.000001356 -0.000001606 -0.000001742 0.000000579 -0.000001484 -0.000000976 -0.000001499 0.000005834 -0.000000242 0.000010998 0.000005717 -0.000006974 -0.000000691 524.0946999999998 AuxInfo=1/0/N:28,29,24,27,16,21,14,15,17,19,18,20,11,12,10,23,25,13,9,22,26,1,2,5,8,4,6,7,3/E:(27,28)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,25.1,27.1,28.1/rA:45BrBrSOOO1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;;s3;s3;;;s9;s9;s9;s3s10;s11;s12;s10;s11;s14;s12;s15;s13;s5s18;s1s17s22;s16;s2s19;s8s20s25;s21s24;s18;s20;s14;s15;s16;s17;s19;s21;s24;s27;s28;s28;s28;s29;s29;s29;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000221518 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C21H16Br2O5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 524.0946999999998 0 1 AuxInfo=1/0/N:28,29,24,27,16,21,14,15,17,19,18,20,11,12,10,23,25,13,9,22,26,1,2,5,8,4,6,7,3/E:(27,28)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,25.1,27.1,28.1/rA:45BrBrSOOO1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;;s3;s3;;;s9;s9;s9;s3s10;s11;s12;s10;s11;s14;s12;s15;s13;s5s18;s1s17s22;s16;s2s19;s8s20s25;s21s24;s18;s20;s14;s15;s16;s17;s19;s21;s24;s27;s28;s28;s28;s29;s29;s29;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9160.inp" -scrdir="/scratch/" chk=000221518-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 000221518 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 79 79 32 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 78.9183361 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000243 0.000057 0.089760 0.020305 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.682374e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2834.5622321670 332 762 332 106 106 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 0 524.0946999999998 AuxInfo=1/0/N:28,29,24,27,16,21,14,15,17,19,18,20,11,12,10,23,25,13,9,22,26,1,2,5,8,4,6,7,3/E:(27,28)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,25.1,27.1,28.1/rA:45BrBrSOOO1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;;s3;s3;;;s9;s9;s9;s3s10;s11;s12;s10;s11;s14;s12;s15;s13;s5s18;s1s17s22;s16;s2s19;s8s20s25;s21s24;s18;s20;s14;s15;s16;s17;s19;s21;s24;s27;s28;s28;s28;s29;s29;s29;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.585816 0.000000 5.985140 6.984999 0.000000 5.299932 8.493893 1.861038 0.000000 3.164855 10.850379 6.273881 4.852126 0.000000 5.110479 6.293796 1.615109 2.848605 6.180764 0.000000 7.293342 7.723712 1.618799 2.806632 7.564980 2.791520 0.000000 8.417733 3.137997 8.018636 9.125440 10.038072 6.930533 9.168543 0.000000 5.446537 5.379794 3.307793 3.843521 5.713861 3.045436 4.822454 5.617568 0.000000 6.624073 5.532162 2.897676 3.624311 6.499244 3.306703 4.143720 6.493084 1.498067 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5.057844 5.645591 7.616453 5.323732 6.198058 6.077090 2.690639 2.166671 3.767787 2.956675 3.395162 3.993211 4.010009 1.094998 5.058405 5.347907 3.056007 4.859850 3.919910 6.310138 6.165030 2.178672 4.093547 4.963726 3.444009 6.096729 6.143528 3.397057 4.438263 0.000000 3.039980 6.618984 4.001879 4.166934 4.641562 2.869174 5.502297 5.918736 2.742591 4.043854 2.184763 2.914448 4.545705 3.442044 2.781959 5.253694 1.092103 3.954490 4.100401 3.829125 5.944126 3.453788 2.170964 6.505750 4.857279 4.823696 6.803732 5.466643 4.562665 4.347299 2.463308 5.374712 0.000000 7.680360 2.993413 4.268236 5.646803 8.400387 3.940636 5.209014 4.569956 2.719959 2.564980 4.178633 2.208301 3.338427 5.163517 3.484614 2.767730 4.934581 6.517439 1.093705 3.971377 4.125920 7.010814 6.312840 3.662350 2.141593 3.501952 4.263145 7.680689 5.479280 5.071261 4.386096 2.890409 4.661256 0.000000 8.553598 7.679895 2.825593 3.557086 8.103149 4.307662 2.480821 9.445403 4.760007 3.472306 5.267397 5.784888 2.168692 5.269556 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4.871878 2.168288 8.238969 8.663214 6.492050 2.845591 4.181785 7.107220 9.448146 9.737037 7.071488 1.105128 9.308090 3.519357 6.619624 6.911664 5.928819 8.320821 6.804951 7.809432 7.747886 0.000000 6.371923 10.241373 5.899354 4.576261 3.890564 6.572572 7.061664 10.197336 5.050585 5.053376 4.092369 6.261552 5.292089 2.668884 6.681696 5.370532 4.895070 2.167217 7.418939 8.000673 5.800169 3.456650 4.623895 5.856578 8.624824 8.980691 6.057188 1.102486 8.731796 2.403587 6.081592 5.585985 5.966849 7.472986 6.333082 6.405314 6.727276 1.792058 0.000000 5.603056 10.997581 6.857257 5.435108 2.760599 7.205104 8.141646 10.454471 5.768743 6.183463 4.527453 6.807657 6.552927 3.299462 6.863389 6.651906 4.880592 2.172117 8.139443 8.111520 7.286740 2.841415 4.186354 7.365128 9.219177 9.302635 7.659673 1.105021 8.557408 3.542852 6.033000 6.710173 5.960772 8.401768 7.816327 7.932540 8.411991 1.769557 1.794215 0.000000 5.646553 6.417507 7.812466 8.137823 7.143590 6.697731 9.327263 3.927930 5.051649 6.463471 5.058761 4.125721 7.613491 6.034337 2.667581 6.939236 4.627237 6.557439 4.929176 2.171633 8.918554 6.206056 5.272411 8.339937 4.684184 3.495085 9.239339 7.816375 1.102987 6.642212 2.412712 6.346582 4.256409 6.003876 9.773975 8.841639 10.309573 8.659783 8.181026 7.816493 0.000000 6.574600 5.620830 8.194665 8.859554 8.526776 6.899124 9.562250 2.790404 5.730331 7.048120 6.046564 4.539715 8.114175 7.232721 3.269454 7.544419 5.569764 7.904649 4.883192 2.159946 9.392985 7.522439 6.399251 8.898408 4.219713 2.821668 9.745817 9.263928 1.105391 7.815994 3.536473 7.007018 4.892222 5.953060 10.198294 9.405960 10.796344 10.051205 9.601748 9.386606 1.798439 0.000000 7.370645 5.608978 8.643489 9.225631 8.744283 7.582459 10.079304 2.799191 5.712873 6.930183 6.117930 4.522243 8.183432 7.103660 3.265940 7.117529 5.980058 7.844597 4.854699 2.163910 9.371819 7.713167 6.828924 8.441257 4.199487 2.820097 9.484741 9.052948 1.105327 7.503293 3.513889 6.368691 5.567651 5.930289 10.296786 8.773413 10.500569 9.968561 9.245342 9.092336 1.799632 1.762518 0.000000 5.107505 9.130236 2.357184 1.001810 4.854954 3.085634 2.972599 9.676345 4.628408 4.545926 3.976935 5.799199 3.702843 3.985432 6.581673 5.808053 4.011338 4.089805 6.602077 7.829192 4.391924 4.130862 4.076970 6.285455 7.827525 8.467830 5.687120 4.863479 8.850782 4.447040 6.379046 6.602742 4.425798 6.388047 4.226274 7.344592 6.411567 4.550147 5.192658 5.843594 8.574520 9.248592 9.764677 0.000000 2.534042 11.092868 6.637632 5.314455 0.995848 6.345910 7.907930 10.110874 6.160017 7.067646 4.698993 6.935202 7.264564 4.399195 6.653379 8.100363 3.923833 3.248470 8.339568 7.750493 8.357346 1.973096 2.532384 9.098363 9.237811 9.063688 9.217265 3.793092 7.940677 5.356716 5.725109 8.258182 4.642094 8.780700 8.700699 9.939913 10.128306 3.722189 4.879001 3.711149 7.087306 8.398046 8.777590 5.177810 0.000000 C21H16Br2O5S 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 0 524.0946999999998 AuxInfo=1/0/N:28,29,24,27,16,21,14,15,17,19,18,20,11,12,10,23,25,13,9,22,26,1,2,5,8,4,6,7,3/E:(27,28)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,25.1,27.1,28.1/rA:45BrBrSOOO1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;;s3;s3;;;s9;s9;s9;s3s10;s11;s12;s10;s11;s14;s12;s15;s13;s5s18;s1s17s22;s16;s2s19;s8s20s25;s21s24;s18;s20;s14;s15;s16;s17;s19;s21;s24;s27;s28;s28;s28;s29;s29;s29;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1376174 0.0748607 0.0578767 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= 21736 NPrTT= 109437 LenC2= 18704 LenP2D= 57014. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 332 RedAO= T EigKep= 4.10D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 319 319 319 320 320 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1608.16760579181 -1607.16618283288 1.001422958937 -1607.56620008384 -0.400017250969 -1605.59245289855 1.973747185293 -1608.65207970287 -3.059626804318 -1608.75673954877 -0.104659845906 -1608.97907881786 -0.222339269088 -1608.98043648268 -0.001357664816 -1608.99650431640 -0.016067833717 -1609.00003413968 -0.003529823286 -1609.00105701778 -0.001022878098 -1609.00108476444 -0.000027746663 -1609.00110497331 -0.000020208869 -1609.00110653926 -0.000001565946 -1609.00110927431 -0.000002735052 -1609.00110988420 -0.000000609892 -1609.00111005208 -0.000000167879 -1609.00111007622 -0.000000024141 -1609.00111007772 -0.000000001500 -1609.00111007792 -0.000000000195 -1609.00111007767 0.000000000251 -1609.00111007768 -0.000000000011 -1609.00111008 22 1.584474283635e+03 -9.427647238310e+03 3.399609612430e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 353836 IEndB= 353836 NGot= 939524096 MDV= 939297457 LenX= 939297457 LenY= 939186792 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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= 939523310 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 138 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 136 vectors produced by pass 0 Test12= 2.40D-14 1.00D-09 XBig12= 3.19D+03 4.26D+01. AX will form 136 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 2.40D-14 1.00D-09 XBig12= 1.26D+03 4.44D+00. 135 vectors produced by pass 2 Test12= 2.40D-14 1.00D-09 XBig12= 4.32D+00 2.96D-01. 135 vectors produced by pass 3 Test12= 2.40D-14 1.00D-09 XBig12= 5.41D-03 4.93D-03. 116 vectors produced by pass 4 Test12= 2.40D-14 1.00D-09 XBig12= 7.63D-07 4.98D-05. 28 vectors produced by pass 5 Test12= 2.40D-14 1.00D-09 XBig12= 1.22D-10 8.81D-07. 4 vectors produced by pass 6 Test12= 2.40D-14 1.00D-09 XBig12= 2.89D-14 1.35D-08. 3 vectors produced by pass 7 Test12= 2.40D-14 1.00D-09 XBig12= 1.37D-15 2.59D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 692 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 367.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 498.604 41.510 381.438 7.633 27.160 221.951 1239.320 315.456 916.681 63.175 92.051 449.762 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12188.500S Mon Dec 4 23:59:01 2017 -88.33529 -18.82254 -18.81673 -18.80031 -18.79739 -18.74758 -10.00277 -9.99446 -9.98674 -9.98403 -9.97875 -9.96713 -9.96613 -9.96131 -9.95618 -9.95573 -9.95522 -9.95182 -9.94653 -9.94375 -9.94019 -9.93594 -9.93293 -9.93261 -9.92638 -9.90660 -9.89394 -7.92559 -5.94518 -5.94429 -5.94273 -1.01816 -1.00482 -0.93953 -0.93245 -0.91468 -0.84415 -0.82338 -0.80580 -0.78285 -0.76765 -0.75218 -0.74494 -0.72838 -0.71361 -0.70207 -0.67982 -0.66520 -0.64532 -0.63907 -0.62238 -0.59593 -0.58742 -0.57142 -0.56191 -0.54130 -0.52957 -0.52114 -0.50388 -0.49168 -0.47831 -0.47213 -0.46294 -0.45693 -0.44985 -0.43479 -0.42811 -0.42431 -0.41620 -0.40826 -0.40710 -0.39827 -0.39090 -0.38858 -0.38749 -0.38242 -0.37869 -0.36859 -0.36532 -0.36518 -0.36255 -0.35631 -0.35521 -0.35014 -0.34172 -0.33223 -0.32987 -0.32394 -0.32122 -0.31679 -0.30270 -0.29728 -0.28986 -0.28842 -0.28535 -0.28233 -0.27723 -0.27483 -0.27062 -0.26152 -0.24782 -0.24003 -0.23629 -0.22920 -0.20513 -0.20147 -0.14279 -0.13331 -0.10581 -0.09008 -0.07382 -0.06201 -0.05809 -0.05490 -0.04704 -0.04123 -0.02300 -0.00936 -0.00411 0.00943 0.01916 0.03550 0.04942 0.05045 0.05369 0.05572 0.06158 0.06307 0.07070 0.08522 0.08784 0.09155 0.09300 0.10320 0.10508 0.11370 0.11574 0.12472 0.13410 0.13812 0.14866 0.15007 0.15399 0.15977 0.16165 0.16510 0.16873 0.17075 0.17565 0.17952 0.18923 0.19664 0.20237 0.21097 0.21611 0.22485 0.22759 0.23301 0.23974 0.24187 0.24633 0.24924 0.25507 0.25999 0.27041 0.27374 0.28071 0.28353 0.29295 0.29655 0.29838 0.30907 0.31407 0.31846 0.32503 0.32895 0.33168 0.33718 0.33912 0.34136 0.34407 0.35178 0.35421 0.36029 0.36725 0.36893 0.37102 0.37441 0.38121 0.38386 0.39077 0.39641 0.39769 0.40208 0.41057 0.41118 0.41194 0.41580 0.41825 0.42811 0.43142 0.43384 0.44063 0.44813 0.45302 0.45427 0.46181 0.46858 0.47247 0.48212 0.49182 0.49486 0.50728 0.51330 0.52642 0.52997 0.53235 0.54530 0.55312 0.55648 0.56089 0.56442 0.56864 0.57347 0.58271 0.59463 0.60019 0.60951 0.61146 0.61650 0.62170 0.63592 0.64976 0.66200 0.66739 0.67801 0.69744 0.70137 0.71208 0.72565 0.73548 0.74664 0.76256 0.77155 0.78674 0.79133 0.79775 0.80644 0.81252 0.83319 0.83816 0.85231 0.85457 0.85954 0.87087 0.88226 0.88534 0.89882 0.90970 0.92101 0.92493 0.93916 0.95172 0.96019 0.97622 0.98311 1.00568 1.01028 1.03697 1.04632 1.05342 1.06391 1.06682 1.06826 1.07734 1.09245 1.09941 1.11234 1.13184 1.14190 1.15395 1.16312 1.17360 1.18605 1.20937 1.25275 1.28788 1.29208 1.30447 1.34520 1.35984 1.37597 1.40197 1.43785 1.46034 1.47089 1.60238 1.71669 1.72233 5.01923 5.04612 5.09146 7.33889 7.79449 8.06862 22.23931 22.37605 22.39218 22.50214 22.53027 22.53464 22.55032 22.56025 22.59831 22.60281 22.61796 22.62605 22.63103 22.64807 22.67853 22.70447 22.72643 22.74128 22.75128 22.78088 22.78983 41.35232 41.40142 41.44201 41.50143 41.56732 191.57679 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 Br Br S O O O O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.019747 0.042547 0.954497 -0.555966 -0.393808 -0.481440 -0.498315 -0.189883 0.139211 0.321603 0.314639 0.341759 -0.275026 -0.555667 -0.546408 -0.362788 -0.336428 0.397555 -0.256240 0.338653 -0.227519 0.252824 -0.455255 -0.222361 -0.426256 0.127507 -0.235354 -0.785825 -0.787059 0.249523 0.271953 0.282407 0.304325 0.267701 0.298115 0.248363 0.252627 0.247113 0.219356 0.244002 0.213371 0.251953 0.248207 0.384160 0.357878 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Br Br S O O O O O C C C C C C C C C C C C C C C C C C C C C 0.019747 0.042547 0.954497 -0.171806 -0.035930 -0.481440 -0.498315 -0.189883 0.139211 0.321603 0.314639 0.341759 -0.275026 -0.306143 -0.274455 -0.080381 -0.032103 0.397555 0.011462 0.338653 0.070596 0.252824 -0.455255 0.026002 -0.426256 0.127507 0.017273 -0.075354 -0.073527 0.00000 2.30223218e+00 1.69179412e+00 1.96577877e+00 4.98604457e+02 4.15102136e+01 3.81437505e+02 7.63288797e+00 2.71602891e+01 2.21951302e+02 -6.8949 -2.8481 -0.4396 -0.0017 -0.0010 -0.0009 19.8805 22.6075 27.4021 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 19.7329 22.5911 27.3826 37.1170 40.3512 45.8968 58.8651 82.0089 99.9318 104.2571 115.9373 116.7359 123.7403 127.0277 133.5450 148.7302 164.3228 177.7541 182.7188 198.4054 202.8351 211.7755 226.9798 245.6744 252.3619 265.6259 284.9055 293.5750 294.7380 311.4445 327.5323 331.5021 344.9932 353.9910 395.0287 422.4903 447.3314 460.8865 470.8598 478.9869 483.6655 498.4661 499.3380 540.5411 548.0681 553.2992 570.9496 587.1408 618.8285 630.4527 656.6987 690.2666 702.3959 726.9008 740.4977 775.4700 785.4342 788.1464 797.7684 825.3573 833.0124 861.8999 884.1090 893.7252 896.5535 904.6268 922.4080 949.3090 961.0653 973.5344 981.6168 991.5355 1004.6685 1007.5406 1025.4133 1045.8047 1049.5055 1049.9086 1054.8691 1096.8212 1100.9508 1120.2781 1174.8695 1177.5761 1213.5731 1224.6515 1240.6489 1259.5252 1282.7250 1305.1014 1316.9061 1343.0643 1357.0026 1371.6351 1384.6293 1399.5292 1401.4014 1413.6842 1419.5276 1444.9052 1450.4596 1456.9608 1458.6583 1461.2057 1480.5329 1492.0330 1541.2137 1553.4094 1555.8511 1561.0743 1596.6132 1604.1664 1630.2412 2986.7086 2989.2809 3066.3851 3069.3396 3097.1499 3100.1121 3140.7398 3142.9739 3143.3465 3153.1165 3158.2965 3161.8428 3177.6142 3184.2322 3465.9454 3474.0856 10.3603 9.9302 11.4236 6.5477 8.4039 7.5738 8.3886 5.9777 5.3518 4.2274 5.0774 1.6976 2.4675 1.1031 6.3587 1.4312 5.6162 5.2050 5.2069 5.5504 4.9144 8.7781 3.4966 4.3383 8.2828 6.2954 4.5910 4.4541 5.3448 6.1848 7.2214 6.8341 6.6720 5.9771 6.8508 10.2155 4.5587 3.6676 5.1144 1.9504 3.1974 4.7370 1.9617 5.4946 7.9496 4.8044 5.4862 4.5668 5.2890 5.8516 7.0976 5.5193 7.1941 4.1538 4.3340 1.3161 5.7533 6.7162 6.2732 4.8120 12.9248 5.6308 1.4167 1.3995 1.4417 1.4495 1.3763 3.0892 9.9933 1.4915 2.9489 3.1310 1.4076 2.1495 2.0568 1.8652 1.5308 1.5394 1.2442 2.4084 2.7045 1.8071 1.8426 1.0930 1.9821 2.5315 1.9329 1.5595 2.0979 1.8446 2.0226 2.8631 4.5120 3.8636 4.5063 1.3016 1.3240 2.9798 2.3864 1.0458 2.5775 1.0503 2.1235 1.2406 1.5867 5.7986 8.8869 5.7410 7.0675 6.2299 6.9853 6.3610 6.5719 1.0363 1.0366 1.0960 1.0970 1.1011 1.1005 1.0910 1.0895 1.0889 1.0897 1.0921 1.0949 1.1008 1.0932 1.0647 1.0661 0.0024 0.0030 0.0050 0.0053 0.0081 0.0094 0.0171 0.0237 0.0315 0.0271 0.0402 0.0136 0.0223 0.0105 0.0668 0.0187 0.0893 0.0969 0.1024 0.1287 0.1191 0.2320 0.1061 0.1543 0.3108 0.2617 0.2196 0.2262 0.2736 0.3535 0.4564 0.4425 0.4679 0.4413 0.6299 1.0743 0.5375 0.4590 0.6681 0.2636 0.4407 0.6935 0.2882 0.9459 1.4069 0.8666 1.0537 0.9276 1.1933 1.3703 1.8034 1.5494 2.0912 1.2931 1.4002 0.4663 2.0912 2.4580 2.3523 1.9313 5.2842 2.4645 0.6524 0.6586 0.6828 0.6989 0.6900 1.6403 5.4383 0.8329 1.6741 1.8137 0.8371 1.2856 1.2742 1.2020 0.9934 0.9998 0.8157 1.7071 1.9314 1.3362 1.4985 0.8930 1.7199 2.2369 1.7529 1.4577 2.0338 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