Gaussian 09 GINC-KIMIK2028 CBGUSER 000038547 EM64L-G09RevD.01 6-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 285.5027999999998 0 1 AuxInfo=1/0/N:11,8,15,16,7,13,14,10,5,4,6,9,12,1,2,3/CRV:3.3,4.3,6.3,7.3,12.3,13.3/rA:35BrClNCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s6;s2s7;s8;s1s9;s9;s12;s13;s14s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29430.inp" -scrdir="/scratch/" chk=000038547.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000038547 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 79 35 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 13 13 14 14 15 15 16 12 10 4 5 6 7 17 18 8 19 20 9 21 22 10 23 24 11 25 26 12 13 27 28 29 30 31 14 15 32 16 33 16 34 35 1.8966 1.7787 1.4625 1.4624 1.4624 1.5279 1.0977 1.0934 1.5266 1.0983 1.0953 1.5055 1.095 1.0925 1.5237 1.0945 1.0988 1.5209 1.0937 1.0982 1.3891 1.3898 1.0929 1.0944 1.095 1.0938 1.095 1.3949 1.3949 1.0865 1.3949 1.087 1.3949 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 3 3 3 7 7 17 3 3 3 8 8 19 3 3 3 9 9 21 4 4 4 10 10 23 5 5 5 11 11 25 6 6 12 2 2 2 7 7 27 8 8 8 29 29 30 1 1 9 9 9 15 12 12 16 13 13 16 14 14 15 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 5 6 6 7 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 11 25 26 25 26 26 12 13 13 7 27 28 27 28 28 29 30 31 30 31 31 9 14 14 15 32 32 16 33 33 16 34 34 15 35 35 110.4595 110.4501 110.4563 110.3451 111.5814 112.6492 109.4936 105.3472 107.177 110.309 111.1434 112.56 108.9271 107.0282 106.6879 111.8763 112.0711 108.7233 103.7897 113.6206 106.6191 110.9532 112.883 107.5541 111.8698 108.4576 104.7501 111.3579 113.8773 107.4129 111.3585 107.6764 104.6689 121.5143 117.711 120.7746 110.4504 106.4378 107.5876 112.4183 111.2134 108.5023 111.2471 112.1981 109.7973 108.4096 107.6681 107.3401 121.9262 118.4536 119.6202 119.6074 121.9159 118.4687 120.0012 121.0586 118.9402 120.0017 120.0115 119.9864 119.9949 120.0152 119.9898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 3 3 3 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 3 3 21 21 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 13 13 6 6 12 12 1 1 9 9 9 9 32 32 12 12 33 33 13 13 34 34 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 7 17 18 7 17 18 8 19 20 8 19 20 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 11 25 26 11 25 26 11 25 26 12 13 12 13 12 13 2 27 28 2 27 28 2 27 28 29 30 31 29 30 31 29 30 31 1 14 1 14 15 32 15 32 16 33 16 33 16 34 16 34 15 35 15 35 14 35 14 35 176.4452 -61.5893 59.0199 -61.0595 60.906 -178.4848 -58.9188 62.009 -178.3829 178.5895 -60.4828 59.1253 177.5012 61.3993 -56.2008 -60.0016 -176.1035 66.2964 -59.6039 66.8779 -178.0749 177.2064 -56.3118 58.7354 62.2441 -171.2741 -56.2269 -59.12 67.8046 -176.7871 178.6376 -54.4378 60.9706 63.6444 -169.4311 -54.0227 134.9837 -44.9973 -103.9869 76.0321 11.4019 -168.5791 179.4375 60.717 -61.178 52.3973 -66.3232 171.7817 -62.6393 178.6402 56.7452 -53.3895 68.2534 -172.4712 178.3234 -60.0337 59.2417 64.1181 -174.2389 -54.9636 0.0056 -179.9751 179.986 0.0053 179.9758 -1.075 -0.0054 178.9439 -179.982 0.023 -0.0007 -179.9957 0.0007 179.7777 -178.9846 0.7923 -0.0039 -179.9529 179.9913 0.0423 0.0038 179.9529 -179.7731 0.1759 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 210 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 35 35 35 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= 9453 NPrTT= 45828 LenC2= 8768 LenP2D= 28510. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 207 RedAO= T EigKep= 7.24D-04 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00066 0.00187 0.00293 0.00417 0.00465 0.00601 0.00938 0.01157 0.01736 0.02150 0.02155 0.02157 0.02159 0.02172 0.02212 0.02266 0.02397 0.02688 0.03576 0.03684 0.04400 0.04759 0.04896 0.04912 0.05104 0.05170 0.05584 0.05614 0.05678 0.05700 0.05773 0.06641 0.08261 0.08671 0.09316 0.09869 0.10325 0.12147 0.12437 0.12781 0.13295 0.13550 0.15122 0.15494 0.15870 0.15986 0.16001 0.16003 0.16031 0.16037 0.16121 0.17604 0.18861 0.19195 0.21300 0.21904 0.22059 0.22253 0.22364 0.22778 0.24201 0.24560 0.24887 0.25935 0.26728 0.29111 0.29958 0.30371 0.30565 0.31906 0.33066 0.33893 0.33922 0.33954 0.34130 0.34164 0.34243 0.34260 0.34291 0.34320 0.34394 0.34444 0.34490 0.34647 0.34768 0.35179 0.35265 0.35290 0.35334 0.37383 0.38714 0.39345 0.40658 0.42500 0.43929 0.46147 0.46565 0.48726 0.49679 RFO step: Lambda=-5.90817257D-09. 1 2 0.00051836 0.00000020 0.00000013 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 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 3.73989 3.58313 2.81307 2.82242 2.80557 2.92561 2.11525 2.08807 2.92006 2.11721 2.09052 2.88701 2.09177 2.11023 2.88920 2.08910 2.09075 2.91573 2.09369 2.09462 2.67618 2.68228 2.07538 2.08107 2.09041 2.08731 2.08874 2.66429 2.66508 2.06850 2.67066 2.06694 2.67022 2.06991 2.06954 1.96912 1.95374 1.93196 1.98454 1.94776 1.88069 1.89637 1.89170 1.85772 2.00521 1.92794 1.86699 1.90568 1.89027 1.86169 1.98982 1.89656 1.94030 1.88316 1.90488 1.84241 1.94660 1.94147 1.89024 1.90815 1.91462 1.86062 1.98792 1.92919 1.86960 1.91368 1.91277 1.84470 2.13946 2.10587 2.03714 1.92273 1.84333 1.83567 1.96103 1.96410 1.92891 1.93543 1.93453 1.93896 1.88124 1.88324 1.88832 2.09925 2.04195 2.14187 2.12506 2.03869 2.11944 2.07930 2.09806 2.10581 2.09429 2.09197 2.09693 2.08868 2.08652 2.10798 2.79852 -1.33205 0.70144 -1.29166 0.86096 2.89445 -1.21413 0.95087 2.97052 2.86435 -1.25384 0.76581 2.70535 0.60454 -1.41574 -1.36459 2.81779 0.79751 -1.03139 1.10402 -3.13992 3.07139 -1.07638 0.96286 1.05946 -3.08832 -1.04908 -1.06205 1.10152 3.10314 3.04440 -1.07521 0.92641 1.02359 -3.09602 -1.09441 2.85054 -0.33286 -1.32435 1.77544 0.66947 -2.51393 -3.09063 1.14251 -1.04825 1.03810 -1.01194 3.08049 -0.99640 -3.04645 1.04598 -1.03038 1.05846 -3.12465 3.08089 -1.11346 0.98662 1.06345 -3.13090 -1.03082 -0.01460 3.11003 -3.11593 0.00869 -3.10904 0.03409 -0.00688 3.13625 3.12121 -0.01681 -0.00394 3.14123 0.00044 3.13998 3.14042 -0.00322 -0.00292 3.14154 3.13507 -0.00365 0.00462 -3.13988 -3.13492 0.00377 0.00000 -0.00002 0.00002 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00001 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 0.00000 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 0.00000 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 0.00000 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 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00005 0.00009 0.00001 0.00003 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00004 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-0.00005 0.00032 0.00029 0.00034 0.00031 0.00028 0.00033 0.00028 0.00025 0.00030 0.00017 0.00013 0.00016 0.00020 0.00017 0.00019 0.00018 0.00015 0.00017 -0.00003 0.00000 -0.00004 -0.00001 0.00000 0.00002 0.00001 0.00003 0.00003 0.00004 0.00001 0.00002 0.00000 0.00001 -0.00002 -0.00002 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00003 -0.00004 0.00001 0.00003 0.00003 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 -0.00001 -0.00003 0.00001 -0.00002 0.00001 0.00000 0.00004 -0.00001 -0.00002 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00001 -0.00001 -0.00001 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0.00000 0.00001 -0.00001 0.00000 0.00005 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00003 -0.00004 -0.00002 -0.00006 -0.00004 -0.00004 0.00003 0.00005 0.00006 0.00000 -0.00001 0.00000 0.00003 0.00000 -0.00002 -0.00004 -0.00002 0.00000 0.00005 0.00001 0.00001 0.00002 0.00002 -0.00004 0.00001 -0.00001 0.00000 -0.00003 -0.00001 0.00004 -0.00001 0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00002 0.00002 0.00005 0.00002 -0.00002 -0.00004 -0.00002 -0.00001 0.00001 -0.00002 0.00001 0.00002 0.00000 0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00003 0.00003 0.00035 0.00032 0.00035 0.00027 0.00023 0.00026 0.00000 0.00002 0.00000 0.00009 0.00011 0.00009 -0.00002 -0.00003 -0.00003 -0.00010 -0.00012 -0.00012 0.00057 0.00061 0.00059 0.00064 0.00068 0.00067 0.00052 0.00056 0.00055 0.00002 -0.00003 -0.00001 0.00001 -0.00003 -0.00001 0.00001 -0.00003 -0.00001 0.00015 0.00017 0.00013 0.00015 0.00017 0.00019 0.00051 0.00049 0.00054 0.00047 0.00045 0.00050 0.00047 0.00045 0.00050 0.00022 0.00018 0.00022 0.00026 0.00023 0.00026 0.00026 0.00022 0.00025 0.00000 -0.00002 -0.00001 -0.00003 0.00001 0.00009 0.00003 0.00011 0.00000 0.00000 0.00002 0.00002 0.00000 0.00001 -0.00009 -0.00007 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00003 -0.00001 3.73988 3.58304 2.81317 2.82245 2.80563 2.92557 2.11523 2.08806 2.92003 2.11721 2.09053 2.88701 2.09176 2.11021 2.88922 2.08911 2.09075 2.91574 2.09368 2.09462 2.67623 2.68226 2.07538 2.08107 2.09041 2.08731 2.08873 2.66427 2.66508 2.06850 2.67067 2.06695 2.67020 2.06990 2.06954 1.96909 1.95370 1.93194 1.98448 1.94772 1.88065 1.89640 1.89175 1.85778 2.00520 1.92793 1.86699 1.90571 1.89027 1.86167 1.98978 1.89653 1.94030 1.88320 1.90489 1.84242 1.94663 1.94149 1.89020 1.90815 1.91460 1.86062 1.98789 1.92918 1.86964 1.91367 1.91278 1.84471 2.13948 2.10587 2.03713 1.92271 1.84335 1.83571 1.96105 1.96408 1.92887 1.93541 1.93453 1.93898 1.88122 1.88325 1.88835 2.09926 2.04196 2.14185 2.12508 2.03867 2.11944 2.07932 2.09806 2.10580 2.09428 2.09195 2.09695 2.08867 2.08649 2.10802 2.79887 -1.33174 0.70179 -1.29139 0.86119 2.89471 -1.21413 0.95089 2.97052 2.86443 -1.25373 0.76590 2.70533 0.60451 -1.41578 -1.36469 2.81768 0.79739 -1.03082 1.10463 -3.13933 3.07203 -1.07570 0.96353 1.05998 -3.08776 -1.04853 -1.06204 1.10149 3.10313 3.04441 -1.07524 0.92639 1.02360 -3.09605 -1.09442 2.85069 -0.33269 -1.32422 1.77558 0.66964 -2.51374 -3.09012 1.14300 -1.04770 1.03857 -1.01150 3.08099 -0.99593 -3.04600 1.04648 -1.03016 1.05864 -3.12443 3.08115 -1.11324 0.98688 1.06371 -3.13068 -1.03056 -0.01460 3.11001 -3.11594 0.00866 -3.10903 0.03419 -0.00685 3.13636 3.12120 -0.01681 -0.00393 3.14125 0.00043 3.13999 3.14033 -0.00330 -0.00291 3.14153 3.13508 -0.00366 0.00460 -3.13988 -3.13494 0.00376 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.003043 0.000518 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.997473e-09 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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 13 13 14 14 15 15 16 12 10 4 5 6 7 17 18 8 19 20 9 21 22 10 23 24 11 25 26 12 13 27 28 29 30 31 14 15 32 16 33 16 34 35 1.9791 1.8961 1.4886 1.4936 1.4846 1.5482 1.1193 1.105 1.5452 1.1204 1.1063 1.5277 1.1069 1.1167 1.5289 1.1055 1.1064 1.5429 1.1079 1.1084 1.4162 1.4194 1.0982 1.1013 1.1062 1.1046 1.1053 1.4099 1.4103 1.0946 1.4133 1.0938 1.413 1.0953 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 3 3 3 7 7 17 3 3 3 8 8 19 3 3 3 9 9 21 4 4 4 10 10 23 5 5 5 11 11 25 6 6 12 2 2 2 7 7 27 8 8 8 29 29 30 1 1 9 9 9 15 12 12 16 13 13 16 14 14 15 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 5 6 6 7 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 11 25 26 25 26 26 12 13 13 7 27 28 27 28 28 29 30 31 30 31 31 9 14 14 15 32 32 16 33 33 16 34 34 15 35 35 112.8223 111.9409 110.6933 113.7059 111.5984 107.7555 108.654 108.3863 106.4393 114.89 110.463 106.9704 109.1877 108.3047 106.6669 114.008 108.6648 111.1711 107.897 109.1418 105.5624 111.5321 111.2382 108.3029 109.3287 109.6994 106.6059 113.8992 110.5344 107.1203 109.646 109.5936 105.6936 122.582 120.6577 116.7196 110.1645 105.6152 105.1759 112.3589 112.5347 110.5184 110.892 110.8406 111.0945 107.7871 107.9017 108.1929 120.2783 116.9949 122.7201 121.7567 116.8082 121.435 119.1353 120.2103 120.6541 119.9938 119.861 120.1451 119.6724 119.5488 120.7785 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 6 6 6 4 4 4 6 6 6 4 4 4 5 5 5 3 3 3 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 3 3 21 21 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 6 6 13 13 6 6 12 12 1 1 9 9 9 9 32 32 12 12 33 33 13 13 34 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 7 17 18 7 17 18 8 19 20 8 19 20 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 11 25 26 11 25 26 11 25 26 12 13 12 13 12 13 2 27 28 2 27 28 2 27 28 29 30 31 29 30 31 29 30 31 1 14 1 14 15 32 15 32 16 33 16 33 16 34 16 34 15 35 15 35 14 35 14 160.3434 -76.321 40.1897 -74.0066 49.3291 165.8397 -69.5645 54.4809 170.1984 164.115 -71.8396 43.8779 155.005 34.6378 -81.116 -78.1852 161.4476 45.6939 -59.0944 63.2555 -179.9044 175.9778 -61.6723 55.1678 60.7025 -176.9477 -60.1076 -60.8511 63.1126 177.7968 174.4314 -61.6049 53.0794 58.6472 -177.3891 -62.7049 163.3239 -19.0713 -75.8797 101.7251 38.3578 -144.0374 -177.0801 65.4609 -60.0602 59.4789 -57.9801 176.4988 -57.0897 -174.5487 59.9302 -59.0362 60.645 -179.0291 176.522 -63.7968 56.5291 60.9314 -179.3874 -59.0615 -0.8364 178.1914 -178.5297 0.4981 -178.1347 1.9535 -0.3942 179.694 178.8319 -0.963 -0.2259 179.9792 0.025 179.9076 179.9328 -0.1847 -0.1675 179.9969 179.6264 -0.2091 0.2648 -179.9017 -179.6174 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 285.5027999999998 AuxInfo=1/0/N:11,8,15,16,7,13,14,10,5,4,6,9,12,1,2,3/CRV:3.3,4.3,6.3,7.3,12.3,13.3/rA:35BrClNCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s6;s2s7;s8;s1s9;s9;s12;s13;s14s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.670560 0.000000 4.403001 4.569261 0.000000 5.211493 4.100505 1.462527 0.000000 4.463607 5.962091 1.462358 2.402633 0.000000 3.195682 4.790808 1.462438 2.402563 2.402514 0.000000 5.780422 2.716532 2.455055 1.527904 3.757936 2.881606 0.000000 5.971974 6.280519 2.453270 2.858125 1.526563 3.757115 4.233195 0.000000 2.883215 5.717746 2.458887 3.752129 2.887682 1.505536 4.242900 4.279577 0.000000 6.632760 1.778732 2.931490 2.514219 4.250330 3.508255 1.523721 4.502007 4.521708 0.000000 6.825750 5.912634 2.931053 3.464426 2.516886 4.268541 4.475297 1.520913 4.585078 4.212452 0.000000 1.896598 6.938549 3.636657 4.839315 3.755647 2.526337 5.386885 5.224184 1.389055 5.831163 5.714785 0.000000 4.182219 5.634567 2.875149 4.259771 3.283090 2.478766 4.650234 4.351553 1.389828 4.469590 4.193209 2.415921 0.000000 2.839714 7.926262 4.765965 6.081123 4.730840 3.800210 6.620526 6.081458 2.406389 6.873306 6.397527 1.394944 2.789689 0.000000 4.685944 6.813916 4.213684 5.630806 4.365118 3.768713 6.036278 5.350464 2.406827 5.763348 5.084480 2.789758 1.394860 2.415975 0.000000 4.152721 7.872043 4.997962 6.412794 4.985549 4.283972 6.894990 6.136109 2.778976 6.844671 6.125750 2.416122 2.415991 1.394937 1.394862 0.000000 4.911846 4.873543 2.127185 1.097691 2.690825 2.685264 2.158416 3.270423 4.099045 3.462100 4.225472 4.943548 4.882166 6.267397 6.219037 6.811726 0.000000 6.180218 4.345930 2.136849 1.093401 2.684572 3.375527 2.101030 2.504075 4.586940 2.705370 2.991154 5.722397 4.888288 6.890561 6.215180 7.100804 1.763337 0.000000 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4.377607 0.000000 2.957787 5.911510 2.526623 3.799460 3.168482 1.527742 4.285098 4.418926 0.000000 6.850234 1.896111 3.036659 2.543981 4.245383 3.849437 1.528900 4.400576 4.569836 0.000000 7.220859 5.953661 3.130120 3.883051 2.588473 4.355348 4.710803 1.542937 4.533969 4.225086 0.000000 1.979067 7.034702 3.839459 5.027868 4.330998 2.582580 5.472323 5.662439 1.416174 5.859776 5.824584 0.000000 4.263419 5.691240 2.890374 4.233876 3.413525 2.561281 4.582576 4.243169 1.419404 4.387899 3.873165 2.414096 0.000000 2.904740 7.840191 4.993546 6.268429 5.378898 3.888743 6.626097 6.554298 2.480286 6.789919 6.469691 1.409880 2.817668 0.000000 4.777178 6.640795 4.292346 5.639402 4.658373 3.868192 5.898857 5.356385 2.471998 5.547991 4.760312 2.799195 1.410297 2.443575 0.000000 4.238401 7.663159 5.173085 6.523036 5.511684 4.391037 6.806036 6.419590 2.863776 6.654074 6.010622 2.434185 2.444988 1.413253 1.413020 0.000000 5.328324 4.994914 2.166932 1.119340 2.907029 2.672146 2.181355 3.780654 4.177647 3.499185 4.776573 5.208092 4.906942 6.553114 6.309887 7.022299 0.000000 6.524999 4.512175 2.107158 1.104957 2.563726 3.388210 2.167237 2.669122 4.615961 2.775537 3.481818 5.907413 4.845836 7.092715 6.221562 7.224161 1.781543 0.000000 5.172992 6.774498 2.157775 2.715795 1.120380 2.815932 4.233396 2.186544 3.769320 4.933205 3.539071 4.734480 4.312687 5.889834 5.548916 6.235063 2.700903 2.774887 0.000000 4.752237 6.726724 2.102148 3.404962 1.106253 2.531909 4.634561 2.164550 2.715227 4.915142 2.808980 3.714842 2.886984 4.600052 3.948238 4.693230 3.802178 3.625386 1.786057 0.000000 3.369969 4.758893 2.116905 2.521930 3.381012 1.106915 2.694515 4.665163 2.144440 3.556071 5.112803 2.973194 3.136864 4.262971 4.374104 4.831623 2.633684 3.599110 3.678698 3.611241 0.000000 2.827974 6.283857 2.156073 2.919029 2.615274 1.116686 3.853850 4.144843 2.167904 4.779842 4.950643 2.760389 3.397232 4.140936 4.590345 4.889642 2.716142 3.779725 2.538548 2.650722 1.770733 0.000000 5.388595 2.977383 2.853650 2.204302 4.298408 2.909544 1.105507 5.101483 3.950503 2.162996 5.411680 4.953571 4.430955 6.104269 5.678174 6.412870 2.543636 3.097744 4.650361 4.913488 2.111816 3.612783 0.000000 6.862277 2.961210 3.470604 2.167190 4.626185 4.101393 1.106378 5.024039 5.335454 2.168408 5.469174 6.474309 5.686322 7.669619 7.005030 7.899406 2.456504 2.478139 4.840113 5.519489 3.582209 4.643464 1.773503 0.000000 7.293088 5.979733 2.864760 2.889016 2.194603 4.278245 4.065306 1.107931 5.117001 4.154024 2.181201 6.409545 5.028104 7.404848 6.229039 7.323387 3.485291 2.073887 2.539993 3.092089 4.922372 4.571181 4.949695 4.495457 0.000000 7.131974 7.380659 3.475145 4.090395 2.150524 4.588925 5.418901 1.108428 5.075295 5.506359 2.180896 6.181662 4.936322 7.009256 5.923003 6.892016 4.546306 3.582349 2.431385 2.475610 5.507315 4.691469 6.120127 6.016595 1.766490 0.000000 6.366642 2.433607 2.785075 2.866232 3.983422 3.460515 2.195716 4.217899 3.841857 1.098246 3.801739 5.133266 3.439181 5.924961 4.511063 5.661079 3.886370 3.226839 4.838947 4.431891 3.303853 4.511953 2.518799 3.098966 4.248367 5.312942 0.000000 7.673854 2.429250 3.407823 2.827115 4.317777 4.517638 2.200190 4.090140 5.267247 1.101254 3.847492 6.629407 4.960023 7.545232 6.106915 7.316781 3.825124 2.607115 5.005471 5.083561 4.408727 5.379913 3.099834 2.541328 3.667048 5.159901 1.807414 0.000000 6.944810 6.574274 3.486660 4.547714 2.851792 4.426898 5.381905 2.195821 4.250368 4.897631 1.106195 5.403235 3.429579 5.854028 4.072231 5.278550 5.392859 4.342237 3.840392 2.622377 5.287843 4.999888 5.923193 6.253009 3.105678 2.538085 4.267224 4.688003 0.000000 7.071495 4.905588 2.834961 3.469188 2.862703 4.059631 3.970968 2.193935 4.255020 3.255686 1.104557 5.621350 3.513547 6.283497 4.466228 5.793225 4.502625 3.186849 3.894835 3.189300 4.627366 4.850857 4.655278 4.769663 2.555751 3.104342 2.775107 2.927650 1.786119 0.000000 8.320302 6.444146 4.142318 4.687986 3.544137 5.432778 5.446157 2.197717 5.632668 4.827391 1.105312 6.915783 4.902253 7.508098 5.678561 6.961229 5.578863 4.086889 4.368214 3.813899 6.153343 6.006183 6.251955 6.081050 2.513246 2.528650 4.513504 4.230220 1.788032 1.790006 0.000000 5.105526 5.026096 2.459998 3.701198 3.014297 2.713401 4.022959 3.534217 2.148091 3.603544 2.972266 3.395247 1.094601 3.911971 2.190269 3.446551 4.556564 4.139758 4.054144 2.745998 3.271971 3.667017 4.106359 5.106446 4.235720 4.350693 2.645654 4.026399 2.706883 2.463591 3.969416 0.000000 2.973436 8.771717 5.964362 7.193724 6.313201 4.758182 7.546688 7.542038 3.463387 7.792437 7.520703 2.176236 3.911355 1.093779 3.440090 2.184006 7.375426 8.055157 6.717426 5.511858 5.057778 4.847504 6.946588 8.557538 8.397281 7.936405 6.954687 8.583886 6.878379 7.368085 8.556762 5.005527 0.000000 5.872437 6.790200 4.904675 6.205922 5.201521 4.734877 6.390183 5.617903 3.457833 5.790241 4.737752 3.894498 2.174166 3.438201 1.095348 2.179666 6.995533 6.659167 6.186235 4.529610 5.230473 5.527534 6.277491 7.482379 6.486358 6.169087 4.707760 6.230339 3.983305 4.423814 5.507485 2.526590 4.350051 0.000000 5.076747 8.498646 6.237769 7.593628 6.519991 5.486155 7.835024 7.340282 3.958902 7.590693 6.817429 3.426246 3.442348 2.173294 2.186260 1.095152 8.114334 8.268754 7.256006 5.654808 5.903304 5.964355 7.432669 8.930500 8.277197 7.757929 6.561420 8.234526 5.999891 6.623646 7.698583 4.362199 2.511039 2.523517 0.000000 0.4038878 0.1764938 0.1662598 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= 203 203 203 203 203 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 9453 NPrTT= 45828 LenC2= 8737 LenP2D= 28156. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 207 RedAO= T EigKep= 7.92D-04 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 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= 202 202 202 202 202 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1033.75415338547 -1033.83792434884 -0.083770963367 -1034.05514581494 -0.217221466105 -1034.05468319980 0.000462615139 -1034.06791533393 -0.013232134125 -1034.06838390650 -0.000468572576 -1034.06843237433 -0.000048467825 -1034.06843531893 -0.000002944603 -1034.06843569529 -0.000000376356 -1034.06843574890 -0.000000053611 -1034.06843575489 -0.000000005995 -1034.06843575521 -0.000000000317 -1034.06843575521 0.000000000000 -1034.06843575519 0.000000000024 -1034.06843576 14 1.021999199328e+03 -4.801886682482e+03 1.555325770705e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=236387159. IVT= 149651 IEndB= 149651 NGot= 939524096 MDV= 707636290 LenX= 707636290 LenY= 707593000 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= 21528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 2.51545642e-01 9.96720195e-01 -3.28107954e-03 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 35 17 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004526997 -0.004430341 0.025620695 -0.018676078 -0.038928654 -0.011187667 -0.000501539 0.002055155 -0.008586898 -0.007424904 -0.015713899 -0.007603681 -0.009606663 0.013310619 -0.000562218 0.001930481 -0.007045288 -0.007663503 -0.011214378 0.000144430 0.005072025 0.009778095 0.012277355 -0.002505830 -0.023939552 0.002456190 0.021515136 0.015406563 0.024143678 0.006100731 -0.008905042 0.004566503 -0.004933118 0.009417765 0.002114673 -0.014646158 0.006083168 -0.000835969 -0.019266155 0.016389133 -0.000992730 0.003733890 -0.002065898 0.001598716 -0.011912141 0.008412532 0.001430234 -0.005482678 0.001586098 0.001219520 0.014577215 0.001343717 0.008714455 -0.003165099 0.003817374 0.000421654 0.014712390 0.004615121 -0.005099615 -0.004315602 -0.009881669 -0.004939215 -0.000134484 0.007558382 -0.002040582 0.013087647 0.004718713 -0.004570227 -0.001387709 -0.006014720 -0.001112399 0.002285865 -0.005521602 -0.002607392 0.004154273 0.003667510 0.006197043 0.002706193 0.004931261 0.003008650 0.000087438 -0.002789145 0.004543374 -0.000519592 0.005661068 -0.001325925 -0.003260773 -0.001229370 -0.006491467 -0.001657137 -0.004126907 0.005872023 -0.004088645 -0.007673895 0.001370378 0.003742767 0.003899498 -0.000723255 0.004087287 -0.000159778 0.000892084 -0.006444936 0.005987662 0.000520225 -0.002159525 0.038928654 0.009131165 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1034.09271738033 -1034.09272180931 -0.000004428978 -1034.09272180630 0.000000003008 -1034.09272182018 -0.000000013873 -1034.09272182122 -0.000000001038 -1034.09272182155 -0.000000000333 -1034.09272182155 0.000000000000 -1034.09272182 7 1.020841394239e+03 -4.743097988829e+03 1.526619245631e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=236387159. IVT= 149651 IEndB= 149651 NGot= 939524096 MDV= 707636290 LenX= 707636290 LenY= 707593000 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= 21528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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-1.36198 0.15532 2.00383 -0.13089 0.00185 0.00399 -0.00168 -0.33477 0.00201 -0.08741 0.01737 -0.00300 -0.10058 -0.05834 -0.03520 -0.01302 0.01727 0.00874 0.02700 -0.03529 0.07086 -0.02791 0.00395 -0.00052 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.21384 0.78579 1.35721 1.31546 0.99021 0.52977 0.52792 0.23440 0.03085 0.02386 0.01136 0.74382 1.22405 0.97393 1.01227 1.07972 0.92902 1.79987 1.78757 1.80012 0.22813 0.22899 0.22808 0.88028 0.72494 0.88346 0.92816 0.68069 0.94950 1.15940 0.83087 0.82531 0.78994 0.89157 0.90327 1.20956 0.06287 0.06048 0.42421 1.17434 0.81419 0.73032 0.64156 0.82635 0.89743 0.90218 0.08083 0.10307 0.17300 1.17436 0.81419 0.73196 0.63410 0.92510 0.78065 0.91552 0.15789 0.02708 0.16679 1.17428 0.81410 0.72611 0.69864 0.83741 0.90866 0.90478 0.07727 0.17388 0.16692 1.17429 0.81422 0.72672 0.60674 0.92575 0.89051 0.84841 0.18980 0.14194 0.03489 1.17430 0.81425 0.72506 0.61640 0.89887 0.89508 0.85941 0.16968 0.16966 0.06672 1.17440 0.81391 0.75674 0.38328 0.89156 0.78541 0.90566 -0.20675 0.16210 -0.18446 1.17448 0.81410 0.73532 0.76919 0.93584 0.74851 0.89110 0.25190 0.12258 0.12669 1.17425 0.81438 0.72475 0.68489 0.91782 0.92270 0.86213 0.22378 0.21980 0.13096 1.17453 0.81385 0.74023 0.76517 0.93865 0.82781 0.75412 0.10708 0.25155 0.04239 1.17438 0.81392 0.75353 0.56086 0.94598 0.77437 0.89305 0.15830 0.23531 0.04106 1.17439 0.81407 0.75683 0.51558 0.92483 0.78703 0.90183 0.13585 0.21778 -0.03057 1.17440 0.81413 0.75404 0.52730 0.90458 0.77153 0.93235 -0.02804 0.23268 0.16091 1.17442 0.81416 0.75618 0.53334 0.92487 0.77269 0.90615 0.08496 0.21885 0.05337 0.51217 0.28376 0.51699 0.27742 0.51239 0.29510 0.51567 0.26011 0.51228 0.24326 0.50809 0.26080 0.51301 0.26461 0.51009 0.26302 0.51594 0.28880 0.51254 0.27938 0.51075 0.20651 0.51173 0.23835 0.51067 0.27716 0.51146 0.26481 0.51111 0.27394 0.51099 0.21651 0.51251 0.23726 0.51536 0.25145 0.51477 0.24916 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 Br Cl N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.020657 -0.082582 -0.157469 -0.343268 -0.327635 -0.482046 -0.353275 -0.389446 0.518145 -0.569722 -0.675467 -0.415378 -0.350773 -0.197622 -0.243864 -0.238996 0.204072 0.205594 0.192508 0.224214 0.244462 0.231107 0.222377 0.226893 0.195254 0.208079 0.282742 0.249922 0.212172 0.223730 0.214949 0.272497 0.250231 0.233186 0.236067 0.00000 7.86528285e-02 1.22754390e+00 1.48062284e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1999 3.1201 0.3763 3.1491 -115.3897 -121.2880 -113.3263 -9.2910 -12.5443 -3.6834 1.2783 -4.6200 3.3417 -9.2910 -12.5443 -3.6834 73.5554 108.4162 -40.9317 20.6411 55.7818 -12.4521 16.1258 34.3930 1.8517 17.5926 -4596.9463 -1940.7652 -1532.0312 -198.1558 -503.7194 -64.3662 9.2043 -379.5623 2.5396 -1211.3435 -1051.6460 -603.9036 -40.2395 -140.6867 -20.2447 0 -1034.0927218 6.61E-9 8.556E-6 0.9503864,-3.4348235,2.4844371,-6.9076343,-9.3264032,-2.7384898 C01 [X(C13H19Br1Cl1N1)] 0.0786528 1.2275439 0.1480623 @ 0.000003875 0.000000985 0.000002812 0.000006858 0.000012117 0.000010438 -0.000001899 -0.000001492 -0.000031322 -0.000038269 -0.000015054 0.000024524 -0.000007409 0.000017489 0.000001193 0.000022017 -0.000012291 0.000018396 0.000014527 0.000009550 0.000000416 0.000006717 -0.000003718 0.000006889 -0.000020886 0.000008209 -0.000002563 -0.000008226 -0.000018688 -0.000011531 -0.000007646 -0.000001842 -0.000007729 0.000018557 0.000001489 -0.000005469 0.000002472 -0.000005841 0.000001201 -0.000004459 0.000000088 0.000008352 0.000006529 -0.000002135 0.000001490 -0.000006209 0.000004303 -0.000008998 0.000006621 0.000000754 -0.000006144 0.000003894 0.000001765 -0.000002362 0.000000815 -0.000000515 -0.000003332 0.000001999 0.000003334 -0.000000793 -0.000003151 0.000004690 0.000001780 -0.000003757 -0.000001047 -0.000010616 0.000002172 -0.000000035 0.000001680 0.000000032 0.000000110 0.000002814 0.000002412 -0.000002606 -0.000002168 -0.000004139 0.000002380 -0.000001366 0.000000077 -0.000000149 0.000002996 0.000003392 -0.000001215 0.000002512 -0.000000082 -0.000003076 -0.000000438 0.000000314 -0.000000332 0.000000850 0.000001792 -0.000002719 0.000000621 0.000001699 0.000003995 0.000003308 0.000000839 0.000002549 -0.000000615 -0.000002857 -0.000000955 0.000000912 0.000001381 -0.000000095 0.000002263 285.5027999999998 AuxInfo=1/0/N:11,8,15,16,7,13,14,10,5,4,6,9,12,1,2,3/CRV:3.3,4.3,6.3,7.3,12.3,13.3/rA:35BrClNCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s6;s2s7;s8;s1s9;s9;s12;s13;s14s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000038547 EM64L-G09RevD.01 6-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C13H19BrClN)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 285.5027999999998 0 1 AuxInfo=1/0/N:11,8,15,16,7,13,14,10,5,4,6,9,12,1,2,3/CRV:3.3,4.3,6.3,7.3,12.3,13.3/rA:35BrClNCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s6;s2s7;s8;s1s9;s9;s12;s13;s14s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30296.inp" -scrdir="/scratch/" chk=000038547-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 000038547 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 79 35 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000320 0.000069 0.094757 0.029136 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.962741e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1161.5446393437 207 467 207 64 64 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 35 35 35 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 0 285.5027999999998 AuxInfo=1/0/N:11,8,15,16,7,13,14,10,5,4,6,9,12,1,2,3/CRV:3.3,4.3,6.3,7.3,12.3,13.3/rA:35BrClNCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s6;s2s7;s8;s1s9;s9;s12;s13;s14s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.954074 0.000000 4.710883 4.818554 0.000000 5.556265 4.234192 1.488613 0.000000 5.182258 6.114858 1.493559 2.484237 0.000000 3.264158 5.338502 1.484643 2.464083 2.449896 0.000000 6.051973 2.816276 2.542816 1.548169 3.849410 3.152222 0.000000 6.693490 6.276086 2.561469 3.147992 1.545229 3.841827 4.377606 0.000000 2.957787 5.911510 2.526623 3.799459 3.168482 1.527743 4.285098 4.418926 0.000000 6.850234 1.896111 3.036659 2.543981 4.245383 3.849437 1.528900 4.400575 4.569836 0.000000 7.220859 5.953661 3.130120 3.883051 2.588473 4.355348 4.710804 1.542937 4.533969 4.225086 0.000000 1.979067 7.034703 3.839459 5.027868 4.330997 2.582580 5.472323 5.662439 1.416175 5.859777 5.824584 0.000000 4.263419 5.691240 2.890375 4.233876 3.413525 2.561281 4.582576 4.243169 1.419404 4.387900 3.873165 2.414096 0.000000 2.904741 7.840191 4.993546 6.268429 5.378898 3.888743 6.626097 6.554298 2.480286 6.789919 6.469691 1.409880 2.817668 0.000000 4.777178 6.640795 4.292346 5.639402 4.658372 3.868191 5.898857 5.356385 2.471998 5.547991 4.760312 2.799195 1.410297 2.443575 0.000000 4.238401 7.663159 5.173086 6.523036 5.511683 4.391038 6.806036 6.419590 2.863776 6.654074 6.010622 2.434184 2.444989 1.413252 1.413021 0.000000 5.328324 4.994915 2.166932 1.119340 2.907029 2.672146 2.181355 3.780654 4.177646 3.499185 4.776573 5.208092 4.906942 6.553114 6.309887 7.022299 0.000000 6.524999 4.512174 2.107158 1.104957 2.563727 3.388210 2.167237 2.669122 4.615961 2.775536 3.481819 5.907414 4.845837 7.092716 6.221562 7.224162 1.781542 0.000000 5.172992 6.774498 2.157775 2.715795 1.120380 2.815932 4.233396 2.186544 3.769321 4.933205 3.539070 4.734481 4.312687 5.889835 5.548916 6.235064 2.700902 2.774887 0.000000 4.752237 6.726724 2.102148 3.404962 1.106253 2.531908 4.634561 2.164550 2.715228 4.915142 2.808980 3.714842 2.886984 4.600052 3.948238 4.693230 3.802178 3.625386 1.786057 0.000000 3.369968 4.758894 2.116905 2.521930 3.381011 1.106915 2.694514 4.665163 2.144439 3.556071 5.112803 2.973194 3.136864 4.262971 4.374103 4.831623 2.633684 3.599110 3.678698 3.611241 0.000000 2.827973 6.283857 2.156072 2.919028 2.615274 1.116685 3.853850 4.144843 2.167904 4.779842 4.950643 2.760389 3.397232 4.140937 4.590344 4.889642 2.716141 3.779725 2.538549 2.650722 1.770732 0.000000 5.388594 2.977384 2.853650 2.204302 4.298408 2.909544 1.105507 5.101483 3.950503 2.162997 5.411680 4.953572 4.430956 6.104269 5.678174 6.412870 2.543636 3.097745 4.650361 4.913488 2.111816 3.612783 0.000000 6.862277 2.961210 3.470605 2.167190 4.626185 4.101393 1.106378 5.024039 5.335454 2.168408 5.469175 6.474310 5.686323 7.669619 7.005030 7.899406 2.456504 2.478139 4.840113 5.519490 3.582209 4.643464 1.773503 0.000000 7.293088 5.979733 2.864760 2.889016 2.194603 4.278245 4.065306 1.107931 5.117001 4.154024 2.181201 6.409546 5.028104 7.404849 6.229039 7.323387 3.485291 2.073887 2.539993 3.092089 4.922371 4.571181 4.949695 4.495457 0.000000 7.131974 7.380659 3.475145 4.090395 2.150524 4.588924 5.418901 1.108428 5.075295 5.506359 2.180895 6.181662 4.936321 7.009255 5.923002 6.892015 4.546306 3.582350 2.431385 2.475609 5.507314 4.691469 6.120128 6.016596 1.766491 0.000000 6.366641 2.433607 2.785075 2.866231 3.983421 3.460515 2.195716 4.217898 3.841857 1.098246 3.801740 5.133266 3.439181 5.924961 4.511063 5.661080 3.886370 3.226839 4.838946 4.431891 3.303852 4.511953 2.518799 3.098966 4.248366 5.312941 0.000000 7.673853 2.429250 3.407823 2.827115 4.317777 4.517638 2.200190 4.090139 5.267247 1.101254 3.847492 6.629407 4.960023 7.545232 6.106915 7.316781 3.825124 2.607115 5.005470 5.083561 4.408727 5.379912 3.099834 2.541328 3.667048 5.159900 1.807414 0.000000 6.944810 6.574274 3.486660 4.547714 2.851792 4.426898 5.381905 2.195821 4.250368 4.897631 1.106195 5.403235 3.429579 5.854028 4.072231 5.278550 5.392859 4.342238 3.840392 2.622377 5.287842 4.999888 5.923193 6.253009 3.105678 2.538084 4.267224 4.688003 0.000000 7.071495 4.905588 2.834961 3.469188 2.862703 4.059631 3.970969 2.193934 4.255020 3.255686 1.104557 5.621351 3.513547 6.283497 4.466228 5.793225 4.502625 3.186849 3.894835 3.189300 4.627366 4.850857 4.655279 4.769663 2.555751 3.104341 2.775107 2.927650 1.786119 0.000000 8.320301 6.444146 4.142318 4.687986 3.544137 5.432778 5.446158 2.197717 5.632668 4.827391 1.105312 6.915783 4.902253 7.508098 5.678560 6.961228 5.578863 4.086889 4.368214 3.813899 6.153342 6.006183 6.251956 6.081051 2.513247 2.528649 4.513504 4.230220 1.788031 1.790006 0.000000 5.105526 5.026096 2.459999 3.701198 3.014297 2.713402 4.022959 3.534217 2.148091 3.603544 2.972267 3.395247 1.094601 3.911971 2.190269 3.446551 4.556565 4.139758 4.054145 2.745998 3.271970 3.667018 4.106360 5.106446 4.235721 4.350693 2.645654 4.026399 2.706883 2.463592 3.969417 0.000000 2.973436 8.771717 5.964362 7.193724 6.313201 4.758182 7.546688 7.542038 3.463387 7.792437 7.520703 2.176235 3.911355 1.093779 3.440090 2.184006 7.375426 8.055157 6.717426 5.511858 5.057778 4.847504 6.946588 8.557538 8.397281 7.936405 6.954687 8.583886 6.878379 7.368085 8.556761 5.005527 0.000000 5.872437 6.790200 4.904675 6.205921 5.201521 4.734877 6.390183 5.617903 3.457833 5.790241 4.737752 3.894498 2.174166 3.438200 1.095348 2.179666 6.995532 6.659167 6.186235 4.529610 5.230473 5.527534 6.277491 7.482380 6.486358 6.169087 4.707760 6.230339 3.983305 4.423814 5.507485 2.526590 4.350051 0.000000 5.076747 8.498646 6.237769 7.593627 6.519991 5.486156 7.835024 7.340282 3.958902 7.590693 6.817429 3.426246 3.442348 2.173294 2.186260 1.095152 8.114334 8.268755 7.256007 5.654809 5.903304 5.964355 7.432669 8.930501 8.277197 7.757928 6.561420 8.234526 5.999891 6.623647 7.698583 4.362199 2.511039 2.523517 0.000000 C13H19BrClN 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 0 285.5027999999998 AuxInfo=1/0/N:11,8,15,16,7,13,14,10,5,4,6,9,12,1,2,3/CRV:3.3,4.3,6.3,7.3,12.3,13.3/rA:35BrClNCCCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s3;s4;s5;s6;s2s7;s8;s1s9;s9;s12;s13;s14s15;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s11;s11;s13;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4038878 0.1764938 0.1662598 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= 9453 NPrTT= 45828 LenC2= 8737 LenP2D= 28156. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 207 RedAO= T EigKep= 7.92D-04 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 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= 202 202 202 202 202 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1033.80919930796 -1033.87897813333 -0.069778825371 -1034.07716216062 -0.198184027290 -1034.07336281810 0.003799342524 -1034.08942734300 -0.016064524903 -1034.09259089465 -0.003163551651 -1034.09265400711 -0.000063112457 -1034.09265810973 -0.000004102621 -1034.09265891964 -0.000000809910 -1034.09265901992 -0.000000100280 -1034.09265902881 -0.000000008892 -1034.09265902919 -0.000000000376 -1034.09265902923 -0.000000000044 -1034.09265902925 -0.000000000022 -1034.09265903 14 1.020841748280e+03 -4.743098431464e+03 1.526619384811e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=236387503. IVT= 149995 IEndB= 149995 NGot= 939524096 MDV= 707635946 LenX= 707635946 LenY= 707592656 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= 21528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523535 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=236247929. 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= 21528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 107 vectors produced by pass 0 Test12= 9.15D-15 1.00D-09 XBig12= 2.49D+02 7.65D+00. AX will form 107 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 9.15D-15 1.00D-09 XBig12= 5.34D+01 1.54D+00. 105 vectors produced by pass 2 Test12= 9.15D-15 1.00D-09 XBig12= 1.86D-01 4.37D-02. 105 vectors produced by pass 3 Test12= 9.15D-15 1.00D-09 XBig12= 5.82D-05 6.17D-04. 55 vectors produced by pass 4 Test12= 9.15D-15 1.00D-09 XBig12= 5.99D-09 6.41D-06. 3 vectors produced by pass 5 Test12= 9.15D-15 1.00D-09 XBig12= 8.86D-13 9.09D-08. 2 vectors produced by pass 6 Test12= 9.15D-15 1.00D-09 XBig12= 5.03D-16 1.55D-09. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 482 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 189.962 9.841 147.718 0.966 20.156 172.135 307.351 25.074 237.461 10.818 53.101 307.700 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2645.600S Sat May 6 01:31:28 2017 -100.67764 -14.00268 -9.96465 -9.95032 -9.93539 -9.93392 -9.93254 -9.92473 -9.92245 -9.91883 -9.91573 -9.91251 -9.91125 -9.90175 -9.88625 -9.15637 -6.98195 -6.96860 -6.96842 -0.85219 -0.80153 -0.76507 -0.74827 -0.71466 -0.71062 -0.68528 -0.67194 -0.63021 -0.61766 -0.58238 -0.55417 -0.54124 -0.53786 -0.50695 -0.46736 -0.44665 -0.43991 -0.42504 -0.41403 -0.40889 -0.40678 -0.39592 -0.38569 -0.38044 -0.37524 -0.36231 -0.35789 -0.34865 -0.33921 -0.32975 -0.32219 -0.31560 -0.31343 -0.31257 -0.30699 -0.29516 -0.28970 -0.27868 -0.25703 -0.24563 -0.24417 -0.23269 -0.22084 -0.17840 -0.05058 -0.04962 -0.04859 -0.02038 0.03451 0.04470 0.05215 0.06722 0.07380 0.08027 0.09158 0.09436 0.09975 0.10961 0.11572 0.12146 0.12426 0.12892 0.13111 0.14088 0.14422 0.14648 0.15437 0.16188 0.16589 0.17116 0.18719 0.18897 0.19659 0.19955 0.20276 0.20883 0.21497 0.22102 0.22463 0.23481 0.24762 0.25336 0.25755 0.27125 0.27692 0.28163 0.28766 0.29061 0.30782 0.31868 0.32762 0.33337 0.33848 0.34596 0.35198 0.35667 0.36142 0.36981 0.37500 0.37644 0.38245 0.38873 0.40575 0.41314 0.41413 0.42207 0.42377 0.43057 0.44015 0.44330 0.45531 0.46638 0.47201 0.47991 0.49037 0.50924 0.52345 0.53725 0.54031 0.55808 0.58073 0.59545 0.61531 0.63226 0.65675 0.66539 0.71189 0.71947 0.73784 0.74459 0.75431 0.79024 0.82441 0.86812 0.87157 0.88974 0.91415 0.91623 0.92674 0.94175 0.95568 0.96073 0.99726 1.00395 1.02327 1.03536 1.05177 1.06243 1.07511 1.08731 1.09672 1.11431 1.13369 1.14251 1.16826 1.17858 1.19109 1.20543 1.21242 1.26362 1.29450 1.34069 1.38322 1.40582 1.43885 1.48563 1.56647 5.91329 5.91716 5.93473 7.94572 8.69204 22.30395 22.48157 22.51414 22.52194 22.56642 22.57689 22.61803 22.64010 22.64563 22.65253 22.66489 22.69567 22.78292 31.54615 217.56924 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 Br Cl N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.020665 -0.082577 -0.157229 -0.343359 -0.327780 -0.482144 -0.353275 -0.389334 0.518269 -0.569836 -0.675422 -0.415375 -0.350884 -0.197541 -0.243939 -0.238984 0.204032 0.205610 0.192538 0.224247 0.244454 0.231103 0.222403 0.226917 0.195231 0.208051 0.282774 0.249960 0.212139 0.223723 0.214929 0.272464 0.250211 0.233223 0.236064 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 Br Cl N C C C C C C C C C C C C C -0.020665 -0.082577 -0.157229 0.066283 0.089005 -0.006587 0.096046 0.013948 0.518269 -0.037102 -0.024630 -0.415375 -0.078420 0.052670 -0.010716 -0.002921 0.00000 -5.37231765e-02 1.13680476e+00 -4.89101695e-01 1.89962244e+02 9.84068592e+00 1.47718399e+02 9.66017402e-01 2.01559813e+01 1.72135136e+02 -9.9497 -4.1808 0.0011 0.0016 0.0021 3.7755 13.5650 24.8457 30.8382 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.4553 24.7027 30.5090 51.8537 68.4078 69.9785 95.0585 123.5071 133.5807 169.6158 194.5938 219.1002 230.1392 244.0945 277.7501 290.7100 319.4257 332.3166 357.3399 410.4865 439.5130 490.2798 500.4386 536.8394 597.0777 655.1646 681.3772 700.3514 728.5431 762.3006 780.7595 799.3864 821.9438 859.5004 875.0353 881.8104 910.5259 935.7895 960.7640 987.3453 998.6523 1003.2000 1018.2274 1034.9565 1059.3504 1068.7426 1091.2381 1099.4981 1109.4684 1118.9106 1152.5642 1167.0596 1193.4566 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