Gaussian 09 GINC-KIMIK2072 CBGUSER 000050503 EM64L-G09RevD.01 16-May-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 330.09139999999974 0 1 AuxInfo=1/0/N:15,16,21,19,20,17,18,9,13,7,14,5,6,12,8,11,10,1,4,3,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:37BrOONC3C3CC3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s4s5;s2s6;s5s8;s3s5;s1s6s10;s2;s6s12;s12;s4;s4;s14;s14;s17;s18;s19s20;s7;s7;s9;s13;s15;s15;s15;s16;s16;s16;s17;s18;s3;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8745.inp" -scrdir="/scratch/" chk=000050503.chk nprocshared=4 mem=3GB #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 000050503 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 79 16 16 14 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 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 (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 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 10 12 12 13 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 11 8 12 10 34 7 15 16 7 9 10 8 11 13 22 23 9 24 11 13 14 25 17 18 26 27 28 29 30 31 19 32 20 33 21 35 21 36 37 1.896 1.3628 1.3585 1.3675 0.9719 1.4623 1.4625 1.4625 1.4958 1.3981 1.3971 1.3911 1.4059 1.4199 1.0954 1.098 1.3937 1.0841 1.4016 1.3757 1.4357 1.0813 1.3984 1.3984 1.0958 1.0962 1.0958 1.0968 1.0939 1.0968 1.3949 1.087 1.3949 1.0872 1.3947 1.0861 1.395 1.0861 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 10 7 7 15 7 7 9 8 8 11 4 4 4 5 5 22 2 2 6 5 5 8 3 3 5 1 1 6 2 2 13 6 6 12 12 12 17 4 4 4 26 26 27 4 4 4 29 29 30 14 14 19 14 14 20 17 17 21 18 18 21 19 19 20 2 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 12 34 15 16 16 9 10 10 11 13 13 5 22 23 22 23 23 6 9 9 8 24 24 5 11 11 6 10 10 13 14 14 12 25 25 17 18 18 26 27 28 27 28 28 29 30 31 30 31 31 19 32 32 20 33 33 21 35 35 21 36 36 20 37 37 106.875 108.8215 110.4612 110.4683 110.4462 118.3702 120.3808 121.2491 118.5411 105.7727 135.6862 112.2322 108.1191 109.8527 112.3874 107.4154 106.6778 110.2306 125.6622 124.1073 116.3868 122.9533 120.6525 118.8455 120.0956 121.0589 120.2965 121.0466 118.6569 110.7535 115.3253 133.9212 106.3683 127.0687 126.563 120.2904 120.2127 119.4969 110.5666 112.3498 110.5339 108.3576 106.5415 108.2819 112.1382 113.3193 109.976 108.4586 107.4941 105.0641 120.2525 121.5542 118.1934 120.2556 122.0029 117.7415 119.995 120.0235 119.9815 119.9909 120.0416 119.9675 120.0091 119.9957 119.9952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 8 8 34 34 15 15 15 16 16 16 7 7 7 16 16 16 7 7 7 15 15 15 9 9 9 10 10 10 7 7 10 10 7 7 9 9 11 11 13 13 8 8 13 13 8 8 11 11 2 2 6 6 3 3 5 5 2 2 14 14 2 2 13 13 12 12 18 18 12 12 17 17 14 14 32 32 14 14 33 33 17 17 35 35 18 18 36 36 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 8 8 12 12 10 10 7 7 7 7 7 7 15 15 15 15 15 15 16 16 16 16 16 16 7 7 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 13 13 13 13 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 6 9 13 14 5 11 5 22 23 5 22 23 26 27 28 26 27 28 29 30 31 29 30 31 4 22 23 4 22 23 8 24 8 24 3 11 3 11 2 9 2 9 1 10 1 10 12 25 12 25 5 24 5 24 1 6 1 6 6 25 6 25 17 18 17 18 19 32 19 32 20 33 20 33 21 35 21 35 21 36 21 36 20 37 20 37 19 37 19 37 0.0133 -179.9599 -0.0159 179.9938 -42.8292 137.1777 179.9966 55.4781 -60.5741 57.5004 -67.0181 176.9297 58.9627 -62.2337 176.6899 -178.5282 60.2754 -60.801 56.5702 -66.6322 176.1208 -65.9348 170.8628 53.6158 45.0007 167.1227 -75.8444 -135.0224 -12.9004 104.1325 179.9762 0.9663 -0.0005 -179.0103 0.0143 -179.9927 179.9905 -0.0165 179.9856 -0.0407 -0.0059 179.9678 -179.9707 0.0216 0.0177 -179.99 -0.0037 179.9978 -179.993 0.0085 179.9993 -0.9665 0.0297 179.0639 -0.0094 179.9984 179.9977 0.0055 0.0122 -179.9893 -179.9999 -0.0014 179.9841 0.0418 -0.0034 -179.9457 -179.9491 0.0481 -0.0064 179.9908 179.9502 -0.0468 0.0075 -179.9896 0.0081 179.9955 -179.9892 -0.0018 -0.0104 -179.9955 179.9869 0.0017 -0.0109 179.9935 -179.9983 0.0062 0.0121 -179.9924 179.9972 -0.0073 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 222 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 37 37 37 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= 12403 NPrTT= 62955 LenC2= 10557 LenP2D= 33677. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 243 RedAO= T EigKep= 2.33D-04 NBF= 243 NBsUse= 243 1.00D-06 EigRej= -1.00D+00 NBFU= 243 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00171 0.00546 0.00638 0.00865 0.00895 0.01476 0.01620 0.01959 0.01980 0.02017 0.02045 0.02061 0.02080 0.02113 0.02123 0.02130 0.02135 0.02145 0.02153 0.02156 0.02157 0.02157 0.02157 0.02175 0.02216 0.02237 0.02314 0.03352 0.04958 0.06575 0.07074 0.07162 0.07491 0.07542 0.10512 0.13291 0.15238 0.15808 0.15988 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16009 0.16036 0.16043 0.16137 0.16399 0.17988 0.18417 0.18611 0.21999 0.22004 0.22977 0.23377 0.23534 0.23900 0.24361 0.24686 0.24965 0.25007 0.25066 0.25248 0.26844 0.30094 0.33026 0.33906 0.33984 0.34076 0.34123 0.34133 0.34147 0.34361 0.34672 0.35143 0.35185 0.35259 0.35267 0.35338 0.35515 0.35852 0.36224 0.36704 0.37379 0.39267 0.40386 0.40888 0.42027 0.42107 0.42333 0.43696 0.44905 0.45616 0.46019 0.46416 0.46502 0.46584 0.47431 0.48661 0.51346 0.51839 0.52225 0.53095 RFO step: Lambda=-8.07798550D-08. 1 2 3 0.00181563 0.00000245 0.00000000 0.00000111 0.00000013 0.00000013 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 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 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 3.67724 2.66464 2.69856 2.65465 1.87316 2.78586 2.79051 2.79384 2.88873 2.67017 2.71570 2.69671 2.67026 2.73036 2.13593 2.09540 2.63725 2.06521 2.67045 2.62756 2.76136 2.05464 2.69082 2.68994 2.08711 2.11498 2.08647 2.11495 2.08398 2.08587 2.66113 2.07034 2.66400 2.06737 2.67587 2.07024 2.67331 2.07040 2.07014 1.85331 1.93086 1.96543 1.97022 1.96281 2.08797 2.09922 2.09497 2.05763 1.85920 2.36636 1.97748 1.92534 1.87941 1.92611 1.90513 1.84491 1.91275 2.20613 2.16431 2.05220 2.07908 2.15189 2.13267 2.04023 2.11015 2.09706 2.09904 2.08709 1.92316 2.03318 2.32684 1.87636 2.19859 2.20824 2.10026 2.10730 2.07562 1.91782 1.97962 1.90865 1.88879 1.88551 1.88091 1.96719 1.91773 1.91266 1.88770 1.88881 1.88786 2.10241 2.09304 2.08774 2.10037 2.07836 2.10446 2.10007 2.08873 2.09439 2.10162 2.08790 2.09367 2.08629 2.09770 2.09919 -0.00141 3.13845 0.00194 -3.13842 0.13399 -3.02469 -2.80404 1.30993 -0.69538 1.23319 -0.93603 -2.94134 0.99349 -1.12302 3.06033 -3.03989 1.12679 -0.97306 1.14115 -0.96547 -3.03755 -1.10615 3.07041 0.99833 0.50741 2.67621 -1.58664 -2.68262 -0.51382 1.50651 3.09861 -0.04911 0.00534 3.14081 0.02392 -3.09991 3.11687 -0.00696 -3.14101 0.00227 0.00041 -3.13951 3.14054 -0.00361 -0.00080 3.13823 0.00079 -3.14100 -3.14103 0.00036 3.14042 0.00522 -0.00314 -3.13834 0.02032 -3.11871 -3.13812 0.00603 -0.00171 3.14009 3.13837 -0.00302 3.13247 -0.00772 -0.00753 3.13546 -3.14046 -0.00017 -0.00025 3.14004 3.14028 -0.00059 0.00007 -3.14080 0.00026 3.14112 -3.14004 0.00082 0.00010 -3.14127 3.14096 -0.00041 -0.00009 3.14119 -3.14094 0.00033 -0.00009 -3.14137 3.14127 -0.00001 -0.00002 -0.00005 0.00003 -0.00004 -0.00001 -0.00005 -0.00008 -0.00006 0.00003 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 -0.00002 0.00002 -0.00004 0.00002 0.00002 0.00000 -0.00002 0.00004 0.00000 0.00000 -0.00002 -0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 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0.00005 0.00013 0.00003 -0.00016 -0.00003 -0.00011 0.00014 0.00001 0.00001 -0.00002 -0.00004 0.00003 0.00000 0.00010 0.00010 0.00007 -0.00001 -0.00019 -0.00009 0.00010 0.00008 0.00009 0.00007 -0.00007 -0.00030 0.00002 0.00006 -0.00008 0.00000 0.00013 -0.00013 -0.00002 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00003 -0.00002 -0.00007 -0.00006 -0.00007 0.00011 -0.00087 -0.00084 0.00186 0.00192 0.00173 0.00126 0.00132 0.00113 -0.00034 -0.00046 -0.00047 0.00030 0.00017 0.00017 0.00179 0.00158 0.00183 0.00107 0.00085 0.00111 -0.00280 -0.00274 -0.00289 -0.00299 -0.00293 -0.00307 -0.00009 0.00035 0.00011 0.00055 0.00029 0.00026 0.00010 0.00007 0.00002 0.00000 0.00017 0.00016 0.00004 0.00018 -0.00018 -0.00003 -0.00021 -0.00035 -0.00001 -0.00015 -0.00016 -0.00063 -0.00015 -0.00061 -0.00010 -0.00025 -0.00008 -0.00022 0.00017 0.00031 -0.00004 0.00009 0.00203 0.00206 0.00225 0.00229 0.00015 0.00032 0.00012 0.00029 -0.00010 -0.00010 -0.00007 -0.00007 -0.00008 0.00002 -0.00025 -0.00015 -0.00003 0.00000 -0.00002 0.00001 -0.00001 0.00003 -0.00011 -0.00007 0.00006 0.00002 0.00004 -0.00001 3.67709 2.66458 2.69873 2.65459 1.87311 2.78570 2.79022 2.79363 2.88887 2.67017 2.71556 2.69665 2.67030 2.73036 2.13587 2.09543 2.63728 2.06519 2.67049 2.62754 2.76133 2.05465 2.69080 2.68989 2.08713 2.11496 2.08652 2.11487 2.08399 2.08595 2.66115 2.07034 2.66402 2.06736 2.67587 2.07023 2.67332 2.07040 2.07014 1.85327 1.93103 1.96577 1.97039 1.96292 2.08818 2.09889 2.09509 2.05773 1.85921 2.36624 1.97770 1.92537 1.87952 1.92593 1.90485 1.84500 1.91280 2.20605 2.16434 2.05206 2.07906 2.15205 2.13256 2.04030 2.11020 2.09718 2.09907 2.08693 1.92313 2.03308 2.32698 1.87637 2.19859 2.20822 2.10023 2.10734 2.07562 1.91792 1.97972 1.90872 1.88878 1.88532 1.88083 1.96729 1.91781 1.91276 1.88777 1.88874 1.88756 2.10243 2.09309 2.08766 2.10037 2.07849 2.10433 2.10004 2.08873 2.09441 2.10163 2.08790 2.09366 2.08628 2.09773 2.09917 -0.00148 3.13840 0.00187 -3.13831 0.13312 -3.02553 -2.80218 1.31185 -0.69365 1.23445 -0.93471 -2.94021 0.99315 -1.12348 3.05986 -3.03959 1.12696 -0.97289 1.14294 -0.96389 -3.03571 -1.10509 3.07126 0.99944 0.50461 2.67347 -1.58953 -2.68561 -0.51675 1.50343 3.09851 -0.04875 0.00544 3.14136 0.02420 -3.09966 3.11697 -0.00689 -3.14099 0.00227 0.00058 -3.13934 3.14058 -0.00343 -0.00098 3.13820 0.00058 -3.14135 -3.14104 0.00021 3.14026 0.00460 -0.00329 -3.13895 0.02022 -3.11895 -3.13820 0.00581 -0.00153 3.14040 3.13832 -0.00293 3.13449 -0.00567 -0.00528 3.13775 -3.14031 0.00015 -0.00013 3.14033 3.14018 -0.00069 0.00000 -3.14087 0.00017 3.14114 -3.14029 0.00067 0.00008 -3.14126 3.14094 -0.00040 -0.00010 3.14123 -3.14106 0.00027 -0.00003 -3.14135 3.14131 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000014 0.009209 0.001815 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.084747e-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 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 10 12 12 13 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 21 11 8 12 10 34 7 15 16 7 9 10 8 11 13 22 23 9 24 11 13 14 25 17 18 26 27 28 29 30 31 19 32 20 33 21 35 21 36 37 1.9459 1.4101 1.428 1.4048 0.9912 1.4742 1.4767 1.4784 1.5286 1.413 1.4371 1.427 1.413 1.4448 1.1303 1.1088 1.3956 1.0929 1.4131 1.3904 1.4612 1.0873 1.4239 1.4235 1.1045 1.1192 1.1041 1.1192 1.1028 1.1038 1.4082 1.0956 1.4097 1.094 1.416 1.0955 1.4147 1.0956 1.0955 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 8 10 7 7 15 7 7 9 8 8 11 4 4 4 5 5 22 2 2 6 5 5 8 3 3 5 1 1 6 2 2 13 6 6 12 12 12 17 4 4 4 26 26 27 4 4 4 29 29 30 14 14 19 14 14 20 17 17 21 18 18 21 19 19 20 2 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 12 34 15 16 16 9 10 10 11 13 13 5 22 23 22 23 23 6 9 9 8 24 24 5 11 11 6 10 10 13 14 14 12 25 25 17 18 18 26 27 28 27 28 28 29 30 31 30 31 31 19 32 32 20 33 33 21 35 35 21 36 36 20 37 37 106.187 110.6299 112.6106 112.8852 112.4608 119.6319 120.2767 120.0331 117.8933 106.5244 135.5824 113.3011 110.314 107.6823 110.3581 109.1558 105.7053 109.5923 126.4017 124.006 117.5822 119.1225 123.2943 122.1932 116.8968 120.9027 120.1525 120.2659 119.5815 110.1889 116.4927 133.3184 107.5073 125.9697 126.523 120.3362 120.7396 118.9241 109.8829 113.4238 109.3575 108.2199 108.0316 107.7685 112.7114 109.8778 109.5874 108.1573 108.2207 108.1664 120.4591 119.9222 119.6187 120.3423 119.0812 120.5764 120.3249 119.6755 119.9996 120.4139 119.6278 119.9583 119.5356 120.1896 120.2748 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 8 8 34 34 15 15 15 16 16 16 7 7 7 16 16 16 7 7 7 15 15 15 9 9 9 10 10 10 7 7 10 10 7 7 9 9 11 11 13 13 8 8 13 13 8 8 11 11 2 2 6 6 3 3 5 5 2 2 14 14 2 2 13 13 12 12 18 18 12 12 17 17 14 14 32 32 14 14 33 33 17 17 35 35 18 18 36 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 10 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 8 8 12 12 10 10 7 7 7 7 7 7 15 15 15 15 15 15 16 16 16 16 16 16 7 7 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 13 13 13 13 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 6 9 13 14 5 11 5 22 23 5 22 23 26 27 28 26 27 28 29 30 31 29 30 31 4 22 23 4 22 23 8 24 8 24 3 11 3 11 2 9 2 9 1 10 1 10 12 25 12 25 5 24 5 24 1 6 1 6 6 25 6 25 17 18 17 18 19 32 19 32 20 33 20 33 21 35 21 35 21 36 21 36 20 37 20 37 19 37 19 -0.0807 179.82 0.1112 -179.818 7.6771 -173.302 -160.6596 75.0534 -39.8426 70.6566 -53.6304 -168.5263 56.9229 -64.3441 175.3437 -174.1728 64.5602 -55.752 65.3833 -55.3172 -174.0385 -63.378 175.9215 57.2002 29.0725 153.3356 -90.908 -153.703 -29.4399 86.3164 177.537 -2.8135 0.3057 179.9551 1.3703 -177.612 178.5836 -0.3987 -179.9664 0.13 0.0233 -179.8804 179.9397 -0.2068 -0.0461 179.8074 0.0455 -179.9661 -179.9676 0.0208 179.933 0.2993 -0.1798 -179.8134 1.1645 -178.6888 -179.8012 0.3455 -0.0978 179.9139 179.8151 -0.1732 179.4771 -0.4426 -0.4315 179.6488 -179.9353 -0.0098 -0.0142 179.9113 179.9247 -0.0338 0.0039 -179.9546 0.0148 179.9728 -179.9109 0.0471 0.0058 -179.9813 179.9636 -0.0234 -0.005 179.9771 -179.9629 0.0191 -0.0053 -179.9873 179.9817 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 330.09139999999974 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201.7371 -103.4723 19.3678 29.4222 36.3345 -1921.4980 -1658.6852 -541.0483 40.8608 10.0919 -34.4217 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.09139999999974 AuxInfo=1/0/N:15,16,21,19,20,17,18,9,13,7,14,5,6,12,8,11,10,1,4,3,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:37BrOONC3C3CC3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s4s5;s2s6;s5s8;s3s5;s1s6s10;s2;s6s12;s12;s4;s4;s14;s14;s17;s18;s19s20;s7;s7;s9;s13;s15;s15;s15;s16;s16;s16;s17;s18;s3;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.228925 0.000000 3.059612 5.577602 0.000000 6.700142 5.247986 4.336395 0.000000 4.277748 3.745909 2.487920 2.508570 0.000000 2.923279 2.318232 3.701287 5.162408 2.848776 0.000000 5.487372 5.044384 2.959294 1.474215 1.528648 4.376611 0.000000 4.244779 1.410064 4.182489 4.263811 2.402135 1.427036 3.808387 0.000000 4.815961 2.504297 3.766310 2.886743 1.412991 2.492327 2.543462 1.395571 0.000000 2.924969 4.177064 1.404781 3.798850 1.437086 2.442366 2.572378 2.778448 2.468680 0.000000 1.945909 3.633290 2.401348 4.957609 2.479545 1.413041 3.875230 2.433069 2.870083 1.413139 0.000000 4.834632 1.428015 5.969296 6.473203 4.631579 2.286837 6.074686 2.269401 3.629556 4.648336 3.689164 0.000000 3.487700 2.311509 5.039012 6.455627 4.255925 1.444845 5.779920 2.301496 3.649472 3.859344 2.645894 1.390444 0.000000 6.095079 2.456855 7.427851 7.695030 6.030998 3.735499 7.428375 3.633386 4.918695 6.109272 5.123280 1.461246 2.618471 0.000000 7.935391 6.553085 5.314431 1.476676 3.800752 6.537225 2.455158 5.624193 4.229006 5.014569 6.263359 7.823943 7.839709 9.008339 0.000000 6.895544 5.472843 4.724475 1.478438 3.098770 5.405580 2.460543 4.569432 3.376201 4.198662 5.234265 6.633603 6.622921 7.809623 2.456526 0.000000 6.346214 3.771339 8.178116 8.957238 7.108484 4.515086 8.571064 4.771135 6.129339 6.957272 5.787753 2.502921 3.141885 1.423923 10.300975 9.040003 0.000000 7.335063 2.826385 8.305088 7.845136 6.570644 4.724767 7.822499 4.217805 5.283803 6.926197 6.137543 2.507551 3.856470 1.423454 9.063706 7.955638 2.452425 0.000000 7.720616 4.914900 9.580393 10.149538 8.425745 5.904664 9.857348 6.050015 7.367110 8.344080 7.193476 3.794216 4.547904 2.458364 11.464118 10.207477 1.408208 2.826413 0.000000 8.550707 4.236031 9.689801 9.186824 7.979515 6.066888 9.216794 5.625995 6.683040 8.319293 7.477967 3.797681 5.067212 2.457838 10.370839 9.264626 2.824437 1.409729 2.445675 0.000000 8.727041 5.108586 10.269317 10.259511 8.815279 6.571314 10.152638 6.414904 7.612104 8.954054 7.942663 4.306220 5.354407 2.844981 11.503316 10.315438 2.449843 2.451076 1.416012 1.414657 0.000000 5.443570 5.885821 2.584063 2.146582 2.194648 4.890719 1.130288 4.572990 3.438678 2.715880 4.112174 6.795320 6.327619 8.195564 2.857008 2.688438 9.259206 8.693491 10.585334 10.096733 10.969772 0.000000 5.849803 5.467732 3.298345 2.096631 2.163030 4.830622 1.108840 4.277397 3.059460 3.052750 4.317340 6.492858 6.206308 7.824082 2.534024 3.388879 8.961358 8.196971 10.235234 9.576049 10.517970 1.784823 0.000000 5.908592 2.840928 4.649475 2.523684 2.166555 3.492758 2.727006 2.194635 1.092864 3.454342 3.962790 4.181195 4.490755 5.286569 3.732979 3.085708 6.610256 5.363136 7.737773 6.707741 7.787363 3.751111 3.169389 0.000000 3.287663 3.362237 5.458822 7.405449 5.101536 2.261667 6.626860 3.354189 4.659431 4.459955 3.094656 2.216970 1.087270 3.045913 8.791358 7.539485 3.063727 4.430933 4.433045 5.465884 5.475011 7.069404 7.037031 5.548824 0.000000 8.066048 6.650670 5.476894 2.123615 3.985784 6.660703 2.690711 5.747168 4.379625 5.178232 6.403074 7.916132 7.944894 9.083883 1.104454 3.407557 10.373152 9.127189 11.525379 10.422361 11.555243 3.248248 2.298694 3.880841 8.894165 0.000000 8.156514 7.402520 5.320807 2.178801 4.291721 7.117762 2.808650 6.360885 4.983398 5.303712 6.646476 8.605274 8.483601 9.853841 1.119201 2.810385 11.101204 10.000008 12.310608 11.331526 12.422987 2.760648 2.903486 4.647755 9.375121 1.801499 0.000000 8.804122 6.887979 6.299679 2.116712 4.590701 7.179832 3.401248 6.130230 4.764385 5.888794 7.059668 8.229929 8.401390 9.309046 1.104111 2.673182 10.653297 9.208528 11.740647 10.452121 11.657327 3.843506 3.561935 4.067844 9.398615 1.787124 1.796075 0.000000 7.055585 6.375007 4.678627 2.171642 3.625590 5.996613 2.812797 5.361916 4.214500 4.467719 5.595955 7.437238 7.268060 8.668446 2.791001 1.119183 9.832978 8.913176 11.040789 10.233588 11.229189 2.567751 3.736913 4.095509 8.102963 3.815043 2.683239 3.102096 0.000000 6.186737 4.686213 4.424275 2.123835 2.734740 4.587458 2.684415 3.812924 2.833379 3.705346 4.527091 5.753805 5.727600 6.924337 3.406741 1.102797 8.107559 7.145784 9.280740 8.456925 9.443100 2.966523 3.730588 2.744213 6.622157 4.229945 3.824598 3.667685 1.799436 0.000000 7.886056 5.866998 5.817085 2.120922 4.030630 6.169324 3.405965 5.178866 4.024936 5.216205 6.169308 7.106946 7.280540 8.152562 2.688322 1.103796 9.438501 8.115969 10.515257 9.350762 10.483387 3.727764 4.205718 3.477822 8.242002 3.672356 3.143736 2.429449 1.800963 1.787052 0.000000 5.648024 4.138869 7.798200 9.113037 7.059337 4.286682 8.569226 4.866515 6.261341 6.687832 5.401319 2.726327 2.842218 2.187279 10.488070 9.195668 1.095578 3.448123 2.169867 3.919995 3.439399 9.158544 8.961674 6.898180 2.401170 10.566554 11.211428 10.935876 9.900262 8.240551 9.703717 0.000000 7.463752 2.444154 8.017901 7.049082 6.048973 4.655158 7.172302 3.837520 4.682741 6.615043 6.032935 2.718678 4.103646 2.176437 8.201632 7.187354 3.441016 1.094004 3.920388 2.180190 3.445132 8.100398 7.537888 4.576649 4.882194 8.265782 9.176984 8.274584 8.197052 6.456781 7.264907 4.349390 0.000000 4.045004 6.055740 0.991235 3.807677 2.540110 4.421098 2.458097 4.646288 3.941900 1.984231 3.240223 6.626054 5.820507 8.085777 4.611209 4.236250 8.935185 8.851899 10.325167 10.254509 10.929298 1.806469 2.787322 4.652945 6.332608 4.813907 4.479848 5.627723 4.059040 4.151758 5.331938 8.627813 8.459171 0.000000 8.131223 5.891262 10.241138 11.106601 9.275999 6.633162 10.741364 6.940589 8.292463 9.070777 7.840137 4.671459 5.216576 3.448315 12.441630 11.149820 2.170435 3.921933 1.095523 3.439800 2.180943 11.421328 11.116899 8.729837 4.892255 12.501994 13.258828 12.754485 11.942480 10.198027 11.496712 2.492050 5.015901 11.036983 0.000000 9.493606 4.864798 10.422691 9.501072 8.546051 6.888645 9.677953 6.274857 7.189112 9.030407 8.300000 4.676630 6.007514 3.447795 10.600251 9.575308 3.920045 2.171358 3.439820 1.095610 2.179352 10.606042 10.018816 7.054376 6.489187 10.642959 11.604095 10.575921 10.587738 8.833307 9.542278 5.015605 2.507886 10.919451 4.347276 0.000000 9.772202 6.175805 11.363877 11.283107 9.896677 7.665033 11.217749 7.498726 8.675188 10.049480 9.032499 5.401686 6.433066 3.940450 12.504174 11.323376 3.441968 3.443691 2.182938 2.182630 1.095469 12.046908 11.574671 8.806402 6.500749 12.549343 13.442124 12.616470 12.248933 10.457899 11.443364 4.342379 4.351371 12.024404 2.514637 2.514052 0.000000 0.2966071 0.1381731 0.0962338 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= 231 231 231 231 231 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 12403 NPrTT= 62955 LenC2= 10447 LenP2D= 33155. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 243 RedAO= T EigKep= 2.62D-04 NBF= 243 NBsUse= 243 1.00D-06 EigRej= -1.00D+00 NBFU= 243 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= 231 232 232 232 232 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -874.490940967293 -874.584561227995 -0.093620260703 -874.767579855737 -0.183018627741 -874.780305143959 -0.012725288222 -874.802165073569 -0.021859929610 -874.804041401575 -0.001876328006 -874.804135085677 -0.000093684102 -874.804166982236 -0.000031896559 -874.804168942241 -0.000001960005 -874.804169134903 -0.000000192662 -874.804169160602 -0.000000025699 -874.804169162875 -0.000000002272 -874.804169163008 -0.000000000134 -874.804169163006 0.000000000002 -874.804169163 14 8.631742072566e+02 -5.086702226164e+03 1.821588559795e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 198687 IEndB= 198687 NGot= 402653184 MDV= 402530430 LenX= 402530430 LenY= 402470940 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. 3.00130013e-01 -8.15019906e-01 3.84234724e-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 35 8 8 7 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 -0.000177220 0.018114028 -0.002588738 0.005229856 -0.041841588 0.007237035 0.014018918 0.028582874 -0.008399308 -0.007041679 -0.009806435 0.000305271 -0.003088492 -0.022488441 0.001434785 0.008418678 0.022551333 -0.004790600 -0.000321616 -0.004777910 0.008222368 0.034993266 -0.020178406 0.005608350 -0.012806862 0.001577275 0.003530566 -0.019675000 0.004615017 0.000647647 0.000201217 -0.005855359 -0.001304327 -0.025673915 0.017751540 -0.004594255 -0.012007474 0.017342124 -0.003752641 0.004484558 0.005450946 -0.000411144 -0.003528636 -0.010199288 0.005647267 -0.003985578 -0.010493089 -0.010929375 -0.009290023 0.012100467 -0.002670559 -0.001028660 -0.018672587 0.002929181 -0.003645966 0.008890651 -0.001696216 -0.000733550 -0.007375904 0.001157614 -0.014673444 -0.005406297 -0.000231060 0.010066147 0.013515122 -0.003235423 0.004296301 -0.006014802 0.006635115 0.004715915 -0.005645202 -0.000515203 -0.001119845 0.003385601 -0.000720290 0.000225659 0.000564350 0.006588480 0.012344350 0.007612999 -0.004118847 -0.000477745 -0.003824523 -0.004105176 0.008040577 0.010247487 -0.005986701 -0.004868954 0.004351251 0.003860544 0.002881063 -0.005674933 -0.000984116 0.004318878 0.004890449 -0.000492089 0.006889112 0.000988656 0.000335533 0.014822874 -0.000847706 0.007703937 -0.004301676 0.004510501 -0.001056856 -0.001101170 -0.006130593 0.000920496 -0.006399863 -0.001809609 -0.000181265 0.041841588 0.010111057 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -874.828955519257 -874.828967521969 -0.000012002712 -874.828967393317 0.000000128652 -874.828967580020 -0.000000186703 -874.828967594363 -0.000000014343 -874.828967596674 -0.000000002311 -874.828967597046 -0.000000000372 -874.828967597089 -0.000000000042 -874.828967597117 -0.000000000028 -874.828967597 9 8.616677412441e+02 -5.019772987452e+03 1.789076543261e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 198687 IEndB= 198687 NGot= 402653184 MDV= 402530430 LenX= 402530430 LenY= 402470940 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 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 -18.826275 -18.798142 -14.008943 -9.979539 -9.972301 -9.964768 -9.958844 -9.950131 -9.929842 -9.929787 -9.929304 -9.924076 -9.919080 -9.914545 -9.913986 -9.913216 -9.912517 -9.911795 -9.911247 -9.909836 -1.014823 -0.978373 -0.855853 -0.800287 -0.786176 -0.752633 -0.734710 -0.714251 -0.681515 -0.678770 -0.671984 -0.649236 -0.634400 -0.587126 -0.574798 -0.553237 -0.545839 -0.531445 -0.516939 -0.502216 -0.476611 -0.461089 -0.441983 -0.437707 -0.431088 -0.412918 -0.408179 -0.407720 -0.405465 -0.393452 -0.385615 -0.379548 -0.375373 -0.369935 -0.358217 -0.356378 -0.352258 -0.340003 -0.337260 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-0.01882 -0.04644 -0.05507 0.09468 0.00541 0.02742 -0.00620 0.02447 -0.00516 -0.06484 0.01741 -0.02395 0.00394 0.06922 -0.03243 0.05979 -0.00289 -0.00025 -0.00010 -0.00313 -0.00276 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 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 1.21338 0.79105 1.37828 0.92276 1.35408 0.52199 0.17959 0.54834 0.03297 0.01230 0.02482 1.13238 0.85926 0.95255 0.90967 0.98674 1.18265 1.25030 0.19853 0.35068 0.45910 1.13231 0.85941 0.94936 0.90438 0.98179 1.15809 1.31281 0.19795 0.38199 0.52416 1.15939 0.83096 0.83173 0.72888 1.11693 0.96147 0.93359 0.31679 0.14993 0.07160 1.17432 0.81397 0.74314 0.42258 0.89908 0.88605 0.81623 -0.13588 -0.24267 0.26072 1.17428 0.81388 0.75241 0.39939 0.92020 0.90222 0.81708 -0.16612 -0.28241 0.21403 1.17432 0.81413 0.72509 0.69263 0.89351 0.81795 0.92665 0.12922 0.09238 0.20432 1.17434 0.81379 0.76442 0.34014 0.81945 0.88541 0.86009 -0.01212 -0.01340 0.20645 1.17428 0.81399 0.74215 0.59662 0.89914 0.96332 0.78436 0.09837 0.22643 0.23250 1.17439 0.81387 0.76257 0.36972 0.82451 0.87891 0.83943 0.02962 -0.04434 0.18362 1.17438 0.81392 0.71959 0.85217 0.92640 0.76372 0.87159 0.25769 -0.05538 0.29637 1.17446 0.81377 0.77348 0.37563 0.86183 0.82559 0.83714 -0.12628 -0.02148 0.22081 1.17425 0.81403 0.73946 0.56855 0.89021 0.94109 0.82309 0.08509 0.16911 0.25671 1.17433 0.81383 0.75307 0.47014 0.89701 0.93041 0.78964 -0.12295 -0.23539 0.21789 1.17429 0.81432 0.73449 0.68818 0.84478 0.90218 0.92798 0.13695 0.18337 0.20822 1.17428 0.81434 0.73269 0.69983 0.94682 0.94946 0.78236 0.21800 0.23028 0.08151 1.17437 0.81401 0.75066 0.56125 0.91704 0.93537 0.76185 0.04352 0.17457 0.24147 1.17437 0.81401 0.75176 0.55620 0.94068 0.92027 0.75166 0.10450 0.12372 0.23675 1.17441 0.81410 0.75394 0.53123 0.92728 0.92550 0.75280 0.07895 0.03595 0.24538 1.17441 0.81412 0.75396 0.53461 0.91486 0.93943 0.75077 -0.03643 0.13762 0.24567 1.17442 0.81415 0.75609 0.53081 0.93731 0.91126 0.75059 0.13207 -0.00882 0.24446 0.51236 0.33234 0.51107 0.23777 0.50551 0.19222 0.50959 0.22151 0.51316 0.25626 0.50918 0.30002 0.51259 0.25895 0.50849 0.30039 0.51214 0.23262 0.51305 0.25822 0.51706 0.25425 0.51339 0.22237 0.48226 0.17318 0.51589 0.25555 0.51596 0.25577 0.51563 0.25331 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 Br O O N 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 0.020431 -0.281854 -0.402250 -0.101257 0.362476 0.455036 -0.470196 0.161413 -0.531157 0.167703 -0.620450 0.265037 -0.461585 0.312012 -0.614769 -0.629566 -0.374122 -0.373909 -0.239543 -0.229021 -0.242351 0.155303 0.251158 0.302268 0.268898 0.230588 0.190797 0.228456 0.191122 0.255235 0.228726 0.228690 0.264246 0.344559 0.228552 0.228266 0.231060 0.00000 6.58422848e-01 -1.17885391e+00 -1.60118835e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6735 -2.9963 -0.4070 3.4561 -96.1283 -134.2608 -136.9651 -11.9684 0.2660 -0.0579 26.3231 -11.8094 -14.5137 -11.9684 0.2660 -0.0579 -32.1689 -146.7809 -3.2001 -62.4326 -72.0982 -2.6589 3.9616 -41.0328 -7.9536 1.2845 -8203.6445 -3105.7127 -329.4722 -106.0492 58.5133 -162.7777 -82.4748 7.3282 -85.8314 -2001.6747 -1756.2343 -602.4534 -31.8348 -17.0171 -46.2770 0 -874.8289676 3.351E-9 2.835E-5 19.5706005,-8.780006,-10.7905945,-8.8981791,0.1977707,-0.0430829 C01 [X(C17H16Br1N1O2)] 0.6584228 -1.1788539 -0.1601188 @ 0.000006849 -0.000014467 -0.000001878 0.000065079 -0.000004477 -0.000006565 -0.000019939 -0.000051737 -0.000020391 0.000097981 0.000036299 -0.000021392 -0.000046128 0.000048662 0.000001924 0.000034112 -0.000044742 -0.000005747 0.000001572 -0.000095263 -0.000034184 -0.000081690 -0.000006250 0.000003987 0.000022241 -0.000025855 -0.000014750 0.000062282 -0.000000219 0.000018019 -0.000044865 0.000061194 0.000001826 -0.000024008 0.000031910 -0.000017568 0.000004543 0.000014539 0.000016466 -0.000005226 -0.000024124 0.000001334 -0.000094202 0.000060521 -0.000040799 0.000013442 0.000021145 0.000101298 0.000018700 -0.000004272 -0.000006189 0.000024669 0.000030276 0.000010086 -0.000009650 0.000004385 -0.000000087 -0.000006485 -0.000009160 -0.000000521 -0.000003508 0.000001941 -0.000001467 0.000001322 0.000013284 -0.000002687 -0.000007860 0.000017148 0.000010521 -0.000003724 0.000004194 0.000013847 -0.000003263 0.000001252 0.000001491 0.000008644 -0.000009103 0.000009441 0.000008869 -0.000004266 0.000001984 0.000008585 -0.000015067 0.000009928 -0.000001694 -0.000017697 -0.000003531 0.000000912 -0.000009969 -0.000011608 -0.000013291 -0.000013813 -0.000016175 -0.000005449 0.000003076 -0.000005915 -0.000008644 -0.000009737 -0.000000299 -0.000002352 0.000010577 0.000011619 0.000002186 0.000001482 -0.000002402 0.000000502 0.000000396 0.000000582 -0.000000510 -0.000002065 -0.000000198 330.09139999999974 AuxInfo=1/0/N:15,16,21,19,20,17,18,9,13,7,14,5,6,12,8,11,10,1,4,3,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:37BrOONC3C3CC3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s4s5;s2s6;s5s8;s3s5;s1s6s10;s2;s6s12;s12;s4;s4;s14;s14;s17;s18;s19s20;s7;s7;s9;s13;s15;s15;s15;s16;s16;s16;s17;s18;s3;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000050503 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C17H16BrNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 330.09139999999974 0 1 AuxInfo=1/0/N:15,16,21,19,20,17,18,9,13,7,14,5,6,12,8,11,10,1,4,3,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:37BrOONC3C3CC3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s4s5;s2s6;s5s8;s3s5;s1s6s10;s2;s6s12;s12;s4;s4;s14;s14;s17;s18;s19s20;s7;s7;s9;s13;s15;s15;s15;s16;s16;s16;s17;s18;s3;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11888.inp" -scrdir="/scratch/" chk=000050503-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 000050503 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 79 16 16 14 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 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 (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| 0.000157 0.000051 0.086161 0.028097 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.008150e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1494.1997490355 243 563 243 74 74 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 37 37 37 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 0 330.09139999999974 AuxInfo=1/0/N:15,16,21,19,20,17,18,9,13,7,14,5,6,12,8,11,10,1,4,3,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:37BrOONC3C3CC3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s4s5;s2s6;s5s8;s3s5;s1s6s10;s2;s6s12;s12;s4;s4;s14;s14;s17;s18;s19s20;s7;s7;s9;s13;s15;s15;s15;s16;s16;s16;s17;s18;s3;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.228925 0.000000 3.059612 5.577602 0.000000 6.700142 5.247986 4.336394 0.000000 4.277748 3.745910 2.487920 2.508569 0.000000 2.923279 2.318233 3.701287 5.162408 2.848776 0.000000 5.487372 5.044384 2.959294 1.474214 1.528648 4.376611 0.000000 4.244779 1.410064 4.182490 4.263811 2.402135 1.427037 3.808387 0.000000 4.815961 2.504298 3.766309 2.886743 1.412991 2.492327 2.543461 1.395571 0.000000 2.924968 4.177064 1.404781 3.798850 1.437085 2.442366 2.572378 2.778448 2.468679 0.000000 1.945910 3.633291 2.401348 4.957608 2.479545 1.413041 3.875229 2.433069 2.870083 1.413138 0.000000 4.834632 1.428015 5.969296 6.473203 4.631579 2.286837 6.074685 2.269401 3.629556 4.648335 3.689164 0.000000 3.487699 2.311509 5.039012 6.455627 4.255925 1.444845 5.779920 2.301496 3.649472 3.859344 2.645894 1.390444 0.000000 6.095080 2.456855 7.427851 7.695030 6.030999 3.735499 7.428375 3.633386 4.918696 6.109272 5.123281 1.461247 2.618471 0.000000 7.935391 6.553085 5.314431 1.476676 3.800751 6.537225 2.455157 5.624193 4.229006 5.014569 6.263359 7.823943 7.839709 9.008339 0.000000 6.895544 5.472843 4.724475 1.478438 3.098770 5.405580 2.460542 4.569432 3.376201 4.198662 5.234265 6.633603 6.622922 7.809623 2.456525 0.000000 6.346214 3.771338 8.178115 8.957238 7.108484 4.515085 8.571064 4.771134 6.129339 6.957272 5.787753 2.502921 3.141885 1.423923 10.300975 9.040002 0.000000 7.335063 2.826384 8.305088 7.845135 6.570644 4.724767 7.822498 4.217805 5.283803 6.926196 6.137542 2.507551 3.856471 1.423454 9.063706 7.955637 2.452426 0.000000 7.720616 4.914900 9.580393 10.149538 8.425745 5.904663 9.857347 6.050014 7.367110 8.344080 7.193476 3.794216 4.547904 2.458364 11.464119 10.207477 1.408209 2.826413 0.000000 8.550708 4.236031 9.689801 9.186824 7.979515 6.066888 9.216794 5.625995 6.683040 8.319293 7.477967 3.797682 5.067213 2.457839 10.370840 9.264626 2.824438 1.409729 2.445676 0.000000 8.727042 5.108585 10.269317 10.259511 8.815280 6.571314 10.152637 6.414904 7.612104 8.954054 7.942664 4.306220 5.354407 2.844981 11.503316 10.315438 2.449844 2.451076 1.416012 1.414657 0.000000 5.443570 5.885821 2.584063 2.146581 2.194648 4.890719 1.130288 4.572990 3.438678 2.715880 4.112174 6.795320 6.327619 8.195564 2.857007 2.688438 9.259205 8.693490 10.585334 10.096733 10.969772 0.000000 5.849803 5.467733 3.298345 2.096630 2.163030 4.830622 1.108841 4.277397 3.059461 3.052751 4.317339 6.492858 6.206308 7.824083 2.534024 3.388879 8.961358 8.196970 10.235234 9.576050 10.517971 1.784822 0.000000 5.908592 2.840928 4.649475 2.523684 2.166556 3.492759 2.727006 2.194635 1.092865 3.454342 3.962790 4.181195 4.490755 5.286569 3.732980 3.085708 6.610255 5.363135 7.737773 6.707741 7.787362 3.751111 3.169390 0.000000 3.287663 3.362237 5.458822 7.405448 5.101536 2.261666 6.626860 3.354189 4.659431 4.459954 3.094657 2.216970 1.087270 3.045913 8.791358 7.539485 3.063727 4.430933 4.433045 5.465885 5.475011 7.069404 7.037031 5.548824 0.000000 8.066048 6.650671 5.476894 2.123614 3.985783 6.660703 2.690711 5.747168 4.379625 5.178232 6.403074 7.916131 7.944894 9.083883 1.104454 3.407557 10.373152 9.127188 11.525379 10.422361 11.555242 3.248248 2.298694 3.880841 8.894165 0.000000 8.156514 7.402521 5.320807 2.178801 4.291722 7.117763 2.808651 6.360885 4.983399 5.303713 6.646476 8.605274 8.483601 9.853841 1.119200 2.810385 11.101204 10.000008 12.310608 11.331526 12.422987 2.760648 2.903486 4.647756 9.375121 1.801500 0.000000 8.804122 6.887979 6.299678 2.116712 4.590700 7.179832 3.401248 6.130230 4.764385 5.888794 7.059667 8.229929 8.401390 9.309046 1.104111 2.673181 10.653297 9.208527 11.740646 10.452121 11.657327 3.843506 3.561935 4.067843 9.398614 1.787124 1.796074 0.000000 7.055585 6.375007 4.678627 2.171643 3.625591 5.996614 2.812797 5.361917 4.214500 4.467719 5.595955 7.437238 7.268061 8.668447 2.791001 1.119184 9.832978 8.913176 11.040789 10.233589 11.229189 2.567751 3.736913 4.095509 8.102963 3.815044 2.683240 3.102096 0.000000 6.186736 4.686213 4.424274 2.123835 2.734740 4.587458 2.684414 3.812924 2.833378 3.705346 4.527090 5.753805 5.727600 6.924337 3.406741 1.102797 8.107558 7.145784 9.280739 8.456925 9.443100 2.966523 3.730588 2.744213 6.622156 4.229945 3.824598 3.667685 1.799436 0.000000 7.886056 5.866999 5.817085 2.120923 4.030630 6.169324 3.405965 5.178866 4.024936 5.216206 6.169308 7.106945 7.280541 8.152563 2.688322 1.103796 9.438501 8.115969 10.515257 9.350762 10.483386 3.727764 4.205718 3.477822 8.242002 3.672357 3.143736 2.429449 1.800964 1.787053 0.000000 5.648024 4.138868 7.798200 9.113037 7.059337 4.286681 8.569226 4.866515 6.261341 6.687832 5.401320 2.726327 2.842218 2.187279 10.488070 9.195668 1.095577 3.448124 2.169867 3.919995 3.439400 9.158544 8.961674 6.898180 2.401170 10.566553 11.211429 10.935876 9.900262 8.240551 9.703717 0.000000 7.463751 2.444153 8.017901 7.049082 6.048973 4.655158 7.172301 3.837520 4.682741 6.615042 6.032934 2.718677 4.103645 2.176437 8.201633 7.187353 3.441016 1.094004 3.920388 2.180190 3.445132 8.100397 7.537889 4.576649 4.882193 8.265782 9.176984 8.274583 8.197052 6.456780 7.264907 4.349389 0.000000 4.045004 6.055741 0.991235 3.807677 2.540110 4.421099 2.458098 4.646289 3.941901 1.984232 3.240223 6.626054 5.820508 8.085778 4.611209 4.236251 8.935185 8.851899 10.325167 10.254510 10.929299 1.806470 2.787322 4.652946 6.332608 4.813907 4.479849 5.627723 4.059041 4.151758 5.331939 8.627814 8.459171 0.000000 8.131223 5.891261 10.241138 11.106600 9.275999 6.633162 10.741363 6.940588 8.292462 9.070777 7.840137 4.671459 5.216576 3.448314 12.441630 11.149819 2.170435 3.921933 1.095522 3.439800 2.180943 11.421327 11.116898 8.729837 4.892254 12.501993 13.258827 12.754484 11.942480 10.198027 11.496711 2.492049 5.015900 11.036983 0.000000 9.493606 4.864797 10.422690 9.501072 8.546051 6.888644 9.677952 6.274856 7.189112 9.030407 8.299999 4.676629 6.007513 3.447794 10.600251 9.575307 3.920045 2.171358 3.439819 1.095609 2.179351 10.606042 10.018816 7.054375 6.489187 10.642958 11.604095 10.575920 10.587737 8.833307 9.542277 5.015604 2.507886 10.919451 4.347276 0.000000 9.772203 6.175805 11.363877 11.283107 9.896678 7.665033 11.217749 7.498726 8.675189 10.049480 9.032500 5.401687 6.433067 3.940450 12.504175 11.323375 3.441969 3.443692 2.182938 2.182630 1.095469 12.046908 11.574672 8.806402 6.500749 12.549343 13.442124 12.616470 12.248933 10.457899 11.443364 4.342380 4.351371 12.024405 2.514637 2.514052 0.000000 C17H16BrNO2 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 0 330.09139999999974 AuxInfo=1/0/N:15,16,21,19,20,17,18,9,13,7,14,5,6,12,8,11,10,1,4,3,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3/rA:37BrOONC3C3CC3C3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;s4s5;s2s6;s5s8;s3s5;s1s6s10;s2;s6s12;s12;s4;s4;s14;s14;s17;s18;s19s20;s7;s7;s9;s13;s15;s15;s15;s16;s16;s16;s17;s18;s3;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2966072 0.1381731 0.0962338 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= 12403 NPrTT= 62955 LenC2= 10447 LenP2D= 33155. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 243 RedAO= T EigKep= 2.62D-04 NBF= 243 NBsUse= 243 1.00D-06 EigRej= -1.00D+00 NBFU= 243 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= 232 232 232 232 232 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -874.544426735943 -874.622731175490 -0.078304439547 -874.791213014024 -0.168481838534 -874.802227207904 -0.011014193880 -874.826316580152 -0.024089372248 -874.828820522790 -0.002503942638 -874.828927488376 -0.000106965586 -874.828959866712 -0.000032378336 -874.828962690572 -0.000002823860 -874.828962989598 -0.000000299026 -874.828963017744 -0.000000028146 -874.828963021205 -0.000000003461 -874.828963021345 -0.000000000140 -874.828963021364 -0.000000000019 -874.828963021368 -0.000000000005 -874.828963021 15 8.616678206276e+02 -5.019773201701e+03 1.789076669016e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=446919838. IVT= 199087 IEndB= 199087 NGot= 939524096 MDV= 499867529 LenX= 499867529 LenY= 499808039 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= 29646 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523479 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=446731931. 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= 29646 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 113 vectors produced by pass 0 Test12= 1.25D-14 1.00D-09 XBig12= 1.06D+03 2.63D+01. AX will form 113 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.25D-14 1.00D-09 XBig12= 1.77D+02 2.35D+00. 111 vectors produced by pass 2 Test12= 1.25D-14 1.00D-09 XBig12= 1.12D+00 1.83D-01. 111 vectors produced by pass 3 Test12= 1.25D-14 1.00D-09 XBig12= 6.76D-04 2.36D-03. 87 vectors produced by pass 4 Test12= 1.25D-14 1.00D-09 XBig12= 1.42D-07 3.43D-05. 15 vectors produced by pass 5 Test12= 1.25D-14 1.00D-09 XBig12= 1.45D-11 3.43D-07. 2 vectors produced by pass 6 Test12= 1.25D-14 1.00D-09 XBig12= 3.40D-15 4.78D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 550 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 246.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 384.679 -14.091 251.777 7.723 6.581 101.826 674.339 -57.632 512.557 18.776 21.899 156.911 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3111.700S 2017-05-16T16:35:12.000+02:00 -18.82628 -18.79814 -14.00893 -9.97954 -9.97231 -9.96477 -9.95884 -9.95013 -9.92984 -9.92979 -9.92930 -9.92407 -9.91908 -9.91455 -9.91398 -9.91322 -9.91251 -9.91179 -9.91124 -9.90983 -1.01482 -0.97837 -0.85585 -0.80028 -0.78617 -0.75263 -0.73471 -0.71425 -0.68151 -0.67877 -0.67198 -0.64923 -0.63440 -0.58713 -0.57480 -0.55324 -0.54584 -0.53144 -0.51694 -0.50222 -0.47661 -0.46109 -0.44198 -0.43770 -0.43109 -0.41292 -0.40818 -0.40772 -0.40547 -0.39345 -0.38562 -0.37955 -0.37537 -0.36994 -0.35822 -0.35638 -0.35226 -0.34000 -0.33726 -0.33346 -0.33210 -0.32468 -0.31557 -0.30618 -0.30046 -0.29287 -0.27911 -0.25441 -0.24505 -0.23853 -0.23198 -0.19419 -0.18932 -0.17992 -0.08177 -0.04249 -0.04022 -0.03348 -0.02057 0.01399 0.02235 0.05105 0.05704 0.05993 0.06215 0.07638 0.09124 0.09296 0.09948 0.10139 0.11175 0.11482 0.12134 0.12560 0.13086 0.13496 0.13915 0.14049 0.14962 0.15275 0.16002 0.16536 0.17243 0.17818 0.18825 0.19051 0.19757 0.20778 0.20908 0.21695 0.22108 0.22287 0.23080 0.24293 0.24759 0.26009 0.26267 0.26880 0.27027 0.27498 0.28237 0.29236 0.29880 0.30328 0.30841 0.31471 0.32311 0.32540 0.32969 0.33394 0.34169 0.35230 0.35730 0.35856 0.36281 0.36547 0.37073 0.37587 0.38118 0.38777 0.39582 0.39677 0.39908 0.40306 0.40462 0.40962 0.41562 0.42306 0.42886 0.43905 0.45276 0.45794 0.45920 0.46367 0.47453 0.48167 0.48641 0.48825 0.50356 0.51413 0.53596 0.54362 0.55508 0.57731 0.58069 0.59701 0.60277 0.61446 0.64036 0.64946 0.65523 0.66958 0.69763 0.70858 0.71142 0.72265 0.74582 0.75416 0.77391 0.78663 0.79162 0.82355 0.83316 0.85575 0.88869 0.90117 0.90754 0.91793 0.92955 0.94552 0.95055 0.97483 0.97794 0.97942 1.01078 1.01537 1.03435 1.04333 1.05983 1.06194 1.06856 1.08568 1.09611 1.10601 1.12452 1.13247 1.13908 1.15239 1.17293 1.18836 1.19907 1.24377 1.26268 1.27301 1.31824 1.35012 1.38921 1.41806 1.48612 1.49633 1.71993 1.80919 8.28191 22.27376 22.40515 22.48560 22.51984 22.54069 22.55096 22.56837 22.58255 22.59638 22.61304 22.65923 22.67868 22.68986 22.73348 22.74504 22.77665 22.80895 31.50828 41.51706 41.55092 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 Br O O N 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 0.020427 -0.281853 -0.402265 -0.101283 0.362268 0.455058 -0.470130 0.161455 -0.531085 0.167814 -0.620422 0.264872 -0.461547 0.312046 -0.614664 -0.629584 -0.374080 -0.373856 -0.239562 -0.228985 -0.242365 0.155281 0.251142 0.302257 0.268904 0.230566 0.190773 0.228431 0.191117 0.255228 0.228730 0.228655 0.264229 0.344558 0.228556 0.228246 0.231068 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 Br O O N C C C C C C C C C C C C C C C C C 0.020427 -0.281853 -0.057707 -0.101283 0.362268 0.455058 -0.063707 0.161455 -0.228828 0.167814 -0.620422 0.264872 -0.192643 0.312046 0.035106 0.045491 -0.145426 -0.109627 -0.011006 -0.000739 -0.011297 0.00000 -5.99730462e-01 -1.21617798e+00 1.01704417e-01 3.84678641e+02 -1.40912167e+01 2.51777409e+02 7.72333698e+00 6.58055645e+00 1.01826208e+02 -2.4021 -0.0008 -0.0006 -0.0005 4.2579 5.0933 30.5429 35.8601 44.7758 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.4830 35.7878 44.7438 60.6121 73.9330 89.1781 105.1434 142.1970 157.8466 160.4246 208.3080 217.6626 231.1922 255.9367 263.7336 279.6594 307.9466 318.4308 338.1638 341.0886 355.2579 389.3202 401.1141 430.5327 475.1405 486.4184 498.8367 522.3971 576.2646 614.1696 617.1602 646.6075 664.8003 682.6957 695.0238 754.7502 760.8560 776.4594 813.7697 832.3705 833.4541 853.1069 881.6069 898.9869 910.1970 928.6880 977.6767 981.7720 987.6636 995.6307 999.6794 1030.3701 1035.1625 1038.4468 1080.9609 1083.7969 1092.1822 1131.4265 1144.5043 1168.5269 1170.2235 1175.7293 1177.0794 1193.6465 1236.5258 1264.9438 1266.4366 1294.1147 1310.8880 1327.1603 1346.9108 1382.0804 1391.6274 1420.8025 1430.9928 1438.8791 1446.7352 1455.0536 1462.4772 1468.2611 1473.5657 1478.5612 1482.1687 1486.0563 1568.2930 1573.7831 1589.0816 1618.1081 1635.2636 2726.8028 2860.7610 2872.6828 2987.4339 3025.6297 3036.4400 3084.5505 3095.0646 3127.9162 3135.9605 3148.7304 3161.9588 3171.7418 3173.3584 3235.3677 3532.7424 3.5708 3.8163 4.6301 4.4052 3.5882 5.5098 6.2002 5.7107 4.7161 5.5315 2.2048 2.2195 1.1437 2.9983 4.4496 4.0900 4.0197 1.8728 1.9806 4.1096 2.2659 5.2371 2.8316 2.4888 4.9530 3.9368 8.5000 4.6980 5.3223 5.2860 5.0793 4.1914 5.4714 6.4783 1.8646 4.1660 7.5684 1.8858 5.5574 1.8448 3.6437 1.2616 6.0865 3.1032 1.5943 1.4423 1.8413 1.3812 6.1071 4.7129 1.3232 2.0833 1.8994 1.8064 2.0130 2.1186 1.3421 1.4112 2.3175 1.7957 1.4328 1.1313 1.7378 1.1276 2.3080 2.8403 3.6078 1.6654 8.3960 1.3917 1.9109 6.6134 2.6216 1.1432 2.1256 1.7884 2.0237 1.1273 1.0578 2.9223 1.0981 1.1238 2.5939 1.1000 8.2892 6.8393 6.8803 6.1316 9.1155 1.0703 1.0565 1.0563 1.0829 1.0733 1.0733 1.1012 1.1011 1.0848 1.0882 1.0938 1.0969 1.0927 1.0993 1.0976 1.0654 0.0020 0.0029 0.0055 0.0095 0.0116 0.0258 0.0404 0.0680 0.0692 0.0839 0.0564 0.0620 0.0360 0.1157 0.1823 0.1885 0.2246 0.1119 0.1334 0.2817 0.1685 0.4677 0.2684 0.2718 0.6588 0.5488 1.2462 0.7554 1.0413 1.1748 1.1399 1.0325 1.4247 1.7790 0.5307 1.3982 2.5814 0.6699 2.1683 0.7531 1.4913 0.5410 2.7872 1.4776 0.7782 0.7329 1.0370 0.7844 3.5100 2.7526 0.7791 1.3031 1.1992 1.1477 1.3858 1.4662 0.9433 1.0644 1.7886 1.4446 1.1560 0.9214 1.4186 0.9466 2.0791 2.6776 3.4093 1.6433 8.5006 1.4443 2.0425 7.4429 2.9913 1.3597 2.5645 2.1816 2.4956 1.4062 1.3330 3.7118 1.4048 1.4476 3.3574 1.4313 12.0121 9.9805 10.2365 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