Gaussian 09 GINC-KIMIK2034 CBGUSER 000096742 EM64L-G09RevD.01 29-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 356.10879999999975 0 1 AuxInfo=1/0/N:16,15,13,12,10,9,11,19,20,21,22,7,17,23,6,8,18,14,1,5,4,3,2/E:(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1/rA:36BrO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s6;s6;s6;s7;s8;s7;s10s11;s2s4s8;s9;s12s15;;s3s5s17;s17;s17;s19;s20;s1s21s22;s9;s10;s11;s12;s13;s15;s16;s4;s5;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21493.inp" -scrdir="/scratch/" chk=000096742.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 000096742 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 79 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 14.0030740 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 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 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 15 15 16 17 17 17 19 19 20 20 21 21 22 22 23 14 18 5 14 31 18 32 7 8 9 10 12 11 14 15 24 13 25 13 26 16 27 28 16 29 30 18 19 20 21 33 22 34 23 35 23 36 1.8899 1.2414 1.2286 1.3751 1.3932 1.0152 1.3817 1.0142 1.4152 1.4044 1.4045 1.4045 1.4044 1.3953 1.4601 1.3952 1.0873 1.3953 1.0881 1.3917 1.0872 1.3952 1.088 1.0861 1.3916 1.0861 1.0862 1.4861 1.3793 1.3793 1.3949 1.0859 1.395 1.085 1.3949 1.087 1.3947 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 14 4 4 18 7 7 8 6 6 10 6 6 11 6 6 15 7 7 13 8 8 13 7 7 16 10 10 11 2 2 4 9 9 16 12 12 15 18 18 19 3 3 5 17 17 21 17 17 22 19 19 23 20 20 23 1 1 21 4 4 4 5 5 5 6 6 6 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 14 31 31 18 32 32 8 9 9 10 12 12 11 14 14 15 24 24 13 25 25 13 26 26 16 27 27 11 28 28 4 8 8 16 29 29 15 30 30 19 20 20 5 17 17 21 33 33 22 34 34 23 35 35 23 36 36 21 22 22 119.6506 117.1873 123.1519 118.6943 116.099 125.0105 119.2686 119.275 121.4564 119.2841 119.2812 121.4347 120.6849 122.4303 116.8848 120.6706 121.6631 117.6663 120.6801 120.5412 118.7787 120.0469 120.7776 119.1754 120.6727 120.535 118.7923 120.0355 119.9434 120.0211 122.9466 120.4077 116.6406 120.0535 119.9567 119.9898 120.0469 119.9422 120.0109 118.8647 118.8456 122.2897 124.946 119.3622 115.6867 118.8472 122.0325 119.1195 118.8534 123.319 117.7988 120.009 119.0782 120.9127 120.0046 119.1027 120.8914 119.9989 120.005 119.9961 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 31 31 5 5 31 31 4 4 32 32 8 8 9 9 7 7 9 9 7 7 8 8 6 6 12 12 6 6 10 10 6 6 14 14 6 6 11 11 6 6 24 24 7 7 25 25 8 8 26 26 7 7 27 27 9 9 29 29 19 19 20 20 18 18 20 20 18 18 19 19 17 17 33 33 17 17 34 34 19 19 35 35 20 20 36 36 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 5 5 5 5 14 14 14 14 18 18 18 18 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 18 32 18 32 2 8 2 8 3 17 3 17 10 12 10 12 11 14 11 14 15 24 15 24 13 25 13 25 16 27 16 27 13 26 13 26 2 4 2 4 16 29 16 29 11 28 11 28 10 28 10 28 15 30 15 30 12 30 12 30 3 5 3 5 21 33 21 33 22 34 22 34 23 35 23 35 23 36 23 36 1 22 1 22 1 21 1 21 -152.5657 32.2673 28.5555 -146.6115 0.0074 -179.178 178.8162 -0.3692 -0.0052 -179.1783 174.6944 -4.4787 -0.0032 -179.9903 179.9862 -0.0009 -0.0201 -179.9985 179.9908 0.0123 0.0102 179.9369 179.9993 -0.0739 0.0116 -179.9924 179.9984 -0.0056 -0.0167 179.9949 179.9965 0.0081 0.0352 -179.9689 -179.9852 0.0107 90.7772 -90.0154 -89.202 90.0054 -0.0019 179.9798 -179.9315 0.0502 0.0033 179.9928 -179.9928 -0.0033 -0.0266 179.9838 179.9774 -0.0122 0.0252 -179.9877 -179.9862 0.0009 -0.0158 179.9971 -179.9975 0.0155 -26.2868 152.9354 153.786 -26.9918 -179.94 -0.2691 -0.0155 179.6555 179.9423 -2.0547 0.0178 178.0207 0.004 179.9169 -179.6767 0.2362 -0.0086 179.576 -178.1222 1.4624 179.9651 0.0046 0.0538 -179.9067 -179.9628 -0.0023 0.4602 -179.5793 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 196 216 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 36 36 36 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= 13366 NPrTT= 68772 LenC2= 11005 LenP2D= 34823. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 257 RedAO= T EigKep= 4.29D-04 NBF= 257 NBsUse= 257 1.00D-06 EigRej= -1.00D+00 NBFU= 257 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00375 0.00512 0.00741 0.01095 0.01633 0.01814 0.01890 0.01910 0.01988 0.01998 0.02020 0.02080 0.02089 0.02093 0.02095 0.02108 0.02116 0.02156 0.02157 0.02157 0.02158 0.02167 0.02169 0.02179 0.02182 0.02191 0.02203 0.02257 0.02267 0.02280 0.02342 0.04248 0.05479 0.14079 0.15485 0.15709 0.15993 0.15999 0.16000 0.16001 0.16005 0.16007 0.16022 0.16041 0.16091 0.16380 0.18543 0.21580 0.21941 0.22037 0.22068 0.22134 0.22336 0.22647 0.22946 0.23878 0.24361 0.24552 0.24836 0.25013 0.25235 0.25511 0.27789 0.30390 0.33227 0.34895 0.35040 0.35104 0.35145 0.35164 0.35209 0.35257 0.35265 0.35276 0.35444 0.35509 0.35982 0.37789 0.39200 0.41776 0.42479 0.42794 0.43278 0.43763 0.45085 0.45162 0.45285 0.45691 0.45719 0.45842 0.46384 0.46457 0.46658 0.46790 0.47477 0.48785 0.48995 0.49756 0.50840 0.52802 0.85640 0.89084 RFO step: Lambda=-2.47083137D-08. 1 2 3 0.00128793 0.00000109 0.00000000 0.00000066 0.00000028 0.00000028 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 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 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 3.70331 2.42129 2.41857 2.63788 2.62147 1.93786 2.61026 1.93864 2.74484 2.73860 2.71391 2.70819 2.71068 2.65896 2.82764 2.64053 2.06427 2.63636 2.07192 2.69236 2.07114 2.63593 2.07208 2.06864 2.70223 2.07020 2.06997 2.82612 2.67976 2.68340 2.66297 2.06837 2.66569 2.07089 2.66645 2.06619 2.66733 2.06628 2.05400 1.98411 2.24033 2.06152 1.96182 2.25848 2.06377 2.06520 2.15413 2.09196 2.08538 2.10584 2.09215 2.11523 2.07566 2.10689 2.07367 2.10226 2.10773 2.07364 2.10179 2.11802 2.09343 2.07087 2.10854 2.07092 2.10372 2.09250 2.10468 2.08596 2.06533 2.20574 2.01210 2.10956 2.08787 2.08574 2.09080 2.10075 2.09163 2.03938 2.16547 2.07833 2.08058 2.15393 2.04867 2.11041 2.06241 2.11037 2.10564 2.12341 2.05407 2.07475 2.10396 2.10448 2.07734 2.10204 2.10381 2.08297 2.08032 2.11989 -3.09722 -0.00645 -0.05143 3.03933 0.03069 -3.10514 -2.99894 0.14841 0.00240 3.14006 -3.07837 0.05928 0.01487 -3.12602 -3.14071 0.00159 -0.02495 3.13470 3.13139 0.00787 -0.00391 3.10873 3.12292 -0.04762 0.00166 3.13484 -3.14065 -0.00746 0.00133 3.14156 -3.13955 0.00067 0.01895 -3.07725 -3.14030 0.04669 0.58212 -2.56577 -2.54158 0.59372 0.00335 3.13815 -3.10882 0.02598 -0.00839 3.12269 -3.14143 -0.01035 -0.00201 -3.13320 3.09476 -0.03643 -0.00199 3.14105 3.14100 0.00085 -0.00035 3.13981 -3.13516 0.00500 0.08318 -3.05429 -3.05407 0.09164 3.13907 -0.00333 -0.00663 3.13415 -3.13955 0.01531 0.00647 -3.12186 0.00139 -3.13994 -3.13937 0.00249 -0.00109 -3.13939 3.12774 -0.01055 -3.13963 0.00417 0.00170 -3.13768 3.13948 -0.00432 -0.00541 3.13397 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00002 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 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 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 0.00004 0.00004 0.00002 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-0.00021 0.00107 0.00091 0.00000 0.00000 0.00000 0.00000 0.00001 0.00006 0.00001 0.00006 0.00000 -0.00003 0.00000 -0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00008 -0.00007 0.00002 -0.00047 -0.00027 -0.00042 -0.00022 0.00000 -0.00002 0.00003 0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00003 0.00002 -0.00007 -0.00008 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00196 0.00213 0.00207 0.00224 -0.00001 -0.00006 -0.00011 -0.00016 -0.00002 0.00029 0.00010 0.00040 0.00004 0.00003 0.00009 0.00008 0.00000 0.00007 -0.00030 -0.00023 -0.00001 0.00006 -0.00001 0.00006 0.00000 -0.00007 -0.00008 -0.00015 3.70334 2.42132 2.41857 2.63792 2.62144 1.93786 2.61028 1.93868 2.74489 2.73861 2.71392 2.70820 2.71067 2.65896 2.82770 2.64053 2.06427 2.63635 2.07193 2.69237 2.07114 2.63593 2.07208 2.06865 2.70223 2.07020 2.06998 2.82610 2.67980 2.68341 2.66297 2.06838 2.66569 2.07090 2.66646 2.06619 2.66733 2.06628 2.05396 1.98412 2.24035 2.06151 1.96178 2.25848 2.06375 2.06519 2.15415 2.09194 2.08537 2.10587 2.09217 2.11521 2.07567 2.10689 2.07364 2.10229 2.10774 2.07362 2.10179 2.11800 2.09344 2.07087 2.10855 2.07092 2.10371 2.09251 2.10466 2.08597 2.06527 2.20578 2.01213 2.10955 2.08787 2.08574 2.09080 2.10073 2.09165 2.03941 2.16545 2.07832 2.08059 2.15402 2.04857 2.11041 2.06240 2.11037 2.10564 2.12333 2.05414 2.07474 2.10396 2.10449 2.07734 2.10204 2.10380 2.08297 2.08031 2.11990 -3.09711 -0.00728 -0.05131 3.03852 0.03077 -3.10525 -2.99888 0.14829 0.00235 3.13984 -3.07730 0.06019 0.01487 -3.12602 -3.14071 0.00159 -0.02494 3.13477 3.13140 0.00793 -0.00391 3.10870 3.12292 -0.04766 0.00167 3.13483 -3.14064 -0.00748 0.00133 3.14156 -3.13955 0.00068 0.01893 -3.07717 -3.14037 0.04672 0.58165 -2.56604 -2.54200 0.59350 0.00335 3.13813 -3.10878 0.02600 -0.00841 3.12269 -3.14144 -0.01034 -0.00198 -3.13318 3.09469 -0.03651 -0.00199 3.14104 3.14099 0.00084 -0.00035 3.13981 -3.13514 0.00503 0.08514 -3.05216 -3.05200 0.09388 3.13907 -0.00339 -0.00674 3.13399 -3.13957 0.01559 0.00656 -3.12146 0.00143 -3.13991 -3.13928 0.00257 -0.00110 -3.13932 3.12745 -0.01077 -3.13965 0.00423 0.00169 -3.13762 3.13948 -0.00439 -0.00549 3.13382 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000007 0.007764 0.001288 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.370136e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 15 15 16 17 17 17 19 19 20 20 21 21 22 22 23 14 18 5 14 31 18 32 7 8 9 10 12 11 14 15 24 13 25 13 26 16 27 28 16 29 30 18 19 20 21 33 22 34 23 35 23 36 1.9597 1.2813 1.2799 1.3959 1.3872 1.0255 1.3813 1.0259 1.4525 1.4492 1.4361 1.4331 1.4344 1.4071 1.4963 1.3973 1.0924 1.3951 1.0964 1.4247 1.096 1.3949 1.0965 1.0947 1.43 1.0955 1.0954 1.4955 1.4181 1.42 1.4092 1.0945 1.4106 1.0959 1.411 1.0934 1.4115 1.0934 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 14 4 4 18 7 7 8 6 6 10 6 6 11 6 6 15 7 7 13 8 8 13 7 7 16 10 10 11 2 2 4 9 9 16 12 12 15 18 18 19 3 3 5 17 17 21 17 17 22 19 19 23 20 20 23 1 1 21 4 4 4 5 5 5 6 6 6 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 14 31 31 18 32 32 8 9 9 10 12 12 11 14 14 15 24 24 13 25 25 13 26 26 16 27 27 11 28 28 4 8 8 16 29 29 15 30 30 19 20 20 5 17 17 21 33 33 22 34 34 23 35 35 23 36 36 21 22 22 117.6855 113.6809 128.3613 118.1165 112.4042 129.4011 118.2452 118.327 123.4226 119.8603 119.4836 120.656 119.8715 121.1939 118.9266 120.7158 118.8124 120.4509 120.7638 118.8106 120.4238 121.3536 119.9444 118.6521 120.8105 118.6551 120.5343 119.8913 120.5891 119.5169 118.3344 126.3799 115.2848 120.8686 119.6262 119.5041 119.7941 120.3642 119.8417 116.8477 124.0722 119.0796 119.2084 123.4112 117.38 120.9173 118.1673 120.9153 120.6442 121.6623 117.6894 118.8743 120.5478 120.5779 119.0225 120.4378 120.5394 119.3456 119.1937 121.4606 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 31 31 5 5 31 31 4 4 32 32 8 8 9 9 7 7 9 9 7 7 8 8 6 6 12 12 6 6 10 10 6 6 14 14 6 6 11 11 6 6 24 24 7 7 25 25 8 8 26 26 7 7 27 27 9 9 29 29 19 19 20 20 18 18 20 20 18 18 19 19 17 17 33 33 17 17 34 34 19 19 35 35 20 20 36 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 5 5 5 5 14 14 14 14 18 18 18 18 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 18 32 18 32 2 8 2 8 3 17 3 17 10 12 10 12 11 14 11 14 15 24 15 24 13 25 13 25 16 27 16 27 13 26 13 26 2 4 2 4 16 29 16 29 11 28 11 28 10 28 10 28 15 30 15 30 12 30 12 30 3 5 3 5 21 33 21 33 22 34 22 34 23 35 23 35 23 36 23 36 1 22 1 22 1 21 1 -177.4576 -0.3696 -2.947 174.141 1.7586 -177.9116 -171.8266 8.5032 0.1377 179.912 -176.3776 3.3967 0.8521 -179.1076 -179.9494 0.0909 -1.4296 179.6053 179.4157 0.4506 -0.224 178.1173 178.9301 -2.7286 0.095 179.6131 -179.9457 -0.4277 0.0763 179.998 -179.883 0.0386 1.0857 -176.3132 -179.9258 2.6753 33.353 -147.0075 -145.6216 34.0179 0.192 179.8027 -178.1221 1.4886 -0.4805 178.9171 -179.9908 -0.5931 -0.1149 -179.5191 177.3167 -2.0875 -0.1139 179.9686 179.966 0.0485 -0.0202 179.8978 -179.6313 0.2867 4.7659 -174.998 -174.9856 5.2505 179.8557 -0.1908 -0.3798 179.5737 -179.8832 0.877 0.3705 -178.8693 0.0798 -179.9052 -179.8724 0.1426 -0.0627 -179.8736 179.2066 -0.6043 -179.8878 0.2391 0.0972 -179.7759 179.8792 -0.2474 -0.3101 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 356.10879999999975 AuxInfo=1/0/N:16,15,13,12,10,9,11,19,20,21,22,7,17,23,6,8,18,14,1,5,4,3,2/E:(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1/rA:36BrO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s6;s6;s6;s7;s8;s7;s10s11;s2s4s8;s9;s12s15;;s3s5s17;s17;s17;s19;s20;s1s21s22;s9;s10;s11;s12;s13;s15;s16;s4;s5;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.862507 0.000000 6.821431 4.773838 0.000000 8.211849 2.315886 2.752923 0.000000 6.846478 2.752921 2.315876 1.375121 0.000000 11.271359 3.265018 5.411738 3.318259 4.573423 0.000000 12.642976 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AuxInfo=1/0/N:16,15,13,12,10,9,11,19,20,21,22,7,17,23,6,8,18,14,1,5,4,3,2/E:(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1/rA:36BrO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s6;s6;s6;s7;s8;s7;s10s11;s2s4s8;s9;s12s15;;s3s5s17;s17;s17;s19;s20;s1s21s22;s9;s10;s11;s12;s13;s15;s16;s4;s5;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.047361 0.000000 7.011587 4.761020 0.000000 8.438747 2.292008 2.666128 0.000000 7.067345 2.646372 2.295946 1.395904 0.000000 11.840178 3.083180 6.219912 3.712259 4.896536 0.000000 13.185553 4.504734 7.213281 4.875825 6.164568 1.452504 0.000000 10.773869 2.480936 4.919689 2.436499 3.722369 1.449205 2.490442 0.000000 11.772445 2.976235 6.824571 4.275683 5.191554 1.436137 2.480298 2.540756 0.000000 13.510579 5.229066 7.125508 5.073589 6.448974 2.497278 1.433115 2.852125 3.793854 0.000000 11.213361 3.647332 4.850812 2.863365 4.222982 2.472086 2.838186 1.407060 3.807887 2.440757 0.000000 14.293627 5.473963 8.517720 6.145898 7.370462 2.493643 1.434428 3.803550 2.839988 2.491532 4.272610 0.000000 12.608057 4.893581 6.068439 4.258397 5.632776 2.870538 2.458749 2.468977 4.305573 1.395101 1.424736 3.768514 0.000000 9.347916 1.281293 4.051473 1.387222 2.381665 2.566212 3.876667 1.496322 3.016357 4.347679 2.501106 5.059158 3.825110 0.000000 12.990677 4.295187 8.162954 5.656375 6.558166 2.462713 2.840128 3.808261 1.397309 4.273242 4.933890 2.443897 5.128597 4.413394 0.000000 14.210752 5.397214 8.933736 6.471785 7.541136 2.864540 2.460271 4.312684 2.459182 3.768433 5.129317 1.394875 4.918823 5.277090 1.429956 0.000000 4.778923 4.921216 2.445918 3.739696 2.458572 7.335160 8.586967 6.154089 7.548393 8.792492 6.487313 9.790663 7.862218 4.839278 8.874934 9.921251 0.000000 6.272130 4.025927 1.279853 2.381986 1.381292 6.061648 7.235291 4.817646 6.449372 7.358176 5.054003 8.486469 6.405159 3.636881 7.804244 8.735854 1.495519 0.000000 4.239206 6.283828 2.849146 4.863122 3.725129 8.516516 9.698933 7.298472 8.801647 9.795750 7.479634 10.929560 8.791460 6.081991 10.120734 11.120798 1.418068 2.482547 0.000000 4.240492 4.841976 3.742096 4.324090 2.928795 7.631468 8.983262 6.570125 7.630334 9.353191 7.109513 10.103062 8.527642 5.123367 8.908786 10.076061 1.419996 2.575352 2.446358 0.000000 2.922627 7.338601 4.257933 6.152277 4.914235 9.765749 10.997947 8.583437 9.945969 11.150154 8.828312 12.198944 10.161662 7.294013 11.241475 12.312456 2.459713 3.795602 1.409183 2.832452 0.000000 2.920818 6.141097 4.904324 5.733190 4.337716 8.999901 10.368935 7.969858 8.919767 10.761717 8.515602 11.460280 9.933574 6.511282 10.157418 11.372188 2.459309 3.856932 2.828340 1.410623 2.462158 0.000000 1.959707 7.260058 5.091769 6.498034 5.140381 9.962743 11.282318 8.859494 9.981100 11.570053 9.268808 12.423029 10.658316 7.459052 11.240973 12.409735 2.819220 4.312719 2.428401 2.431897 1.411023 1.411491 0.000000 10.851734 2.239840 6.407145 3.892659 4.560142 2.183548 3.468308 2.772820 1.092364 4.674647 4.168591 3.932037 4.952314 2.659020 2.166301 3.451189 6.815410 5.857924 8.112011 6.762252 9.177359 8.001605 9.111389 0.000000 14.575774 6.309301 8.084317 6.139921 7.523046 3.483890 2.184125 3.948523 4.662369 1.096415 3.439863 2.706726 2.167395 5.444072 4.897044 4.097142 9.840146 8.390068 10.804669 10.434017 12.172640 11.843615 12.630097 5.620474 0.000000 10.586094 3.877639 4.144071 2.586279 3.821963 3.467520 3.933196 2.172691 4.706161 3.422101 1.096001 5.367551 2.174524 2.702479 5.920141 6.203985 5.878774 4.452766 6.782735 6.601125 8.134700 7.983476 8.645962 4.889906 4.331055 0.000000 15.293309 6.510950 9.316009 7.038547 8.314589 3.480521 2.183657 4.671846 3.936452 2.704531 4.893622 1.096496 4.095182 6.019009 3.444513 2.168431 10.727823 9.380226 11.826481 11.101104 13.125271 12.472242 13.403904 5.028474 2.455611 5.967098 0.000000 13.040506 5.801792 6.348700 4.900557 6.233398 3.964988 3.454741 3.451065 5.400136 2.167701 2.182885 4.656659 1.094678 4.683731 6.197547 5.893310 8.304891 6.842198 9.121211 9.072159 10.502862 10.460785 11.093764 6.030091 2.507396 2.489845 4.798130 0.000000 13.090087 4.702894 8.759093 6.290556 7.026357 3.453188 3.935595 4.696892 2.160098 5.368708 5.914474 3.431010 6.200704 5.057145 1.095503 2.188123 9.229434 8.286174 10.495645 9.128485 11.532075 10.295597 11.424842 2.492613 5.973669 6.853543 4.344414 7.276924 0.000000 15.154432 6.394769 9.991842 7.545192 8.585350 3.959829 3.455417 5.408056 3.444846 4.654869 6.197936 2.165699 5.892176 6.346241 2.191685 1.095382 10.941606 9.783179 12.142973 11.057286 13.314800 12.326939 13.382226 4.348065 4.797599 7.279549 2.505665 6.815744 2.514551 0.000000 8.741194 3.261890 2.229461 1.025472 2.037158 4.041153 4.991063 2.723133 4.816079 4.951164 2.713787 6.316586 3.992628 2.177547 6.149341 6.805057 3.963014 2.475142 4.852986 4.825693 6.225516 6.204464 6.781717 4.602042 5.953129 2.262077 7.111992 4.476355 6.870354 7.880187 0.000000 6.950676 2.178593 3.271655 2.023018 1.025887 4.931648 6.302295 3.932073 4.978256 6.768911 4.679098 7.406887 6.091499 2.447510 6.304849 7.413843 2.773072 2.181592 4.167744 2.717477 5.166798 4.079703 5.112472 4.188906 7.862821 4.422325 8.410095 6.792144 6.647363 8.421296 2.896252 0.000000 5.106357 6.643728 2.471716 4.910296 4.007210 8.549475 9.625072 7.293679 8.972206 9.593941 7.309067 10.889222 8.534709 6.233978 10.292032 11.189562 2.162008 2.636163 1.094535 3.428709 2.183732 3.922623 3.430289 8.389351 10.552645 6.563251 11.724519 8.767496 10.749669 12.222434 4.669753 4.661988 0.000000 5.071410 4.025949 4.120693 3.985489 2.656396 6.973417 8.365180 6.005657 6.869441 8.838701 6.685535 9.428223 8.108646 4.519505 8.120801 9.328327 2.202491 2.849602 3.453066 1.095866 3.927789 2.151146 3.412366 5.955986 9.931276 6.288174 10.451750 8.737604 8.297607 10.289750 4.685645 2.089084 4.349866 0.000000 3.026423 8.361641 4.904502 7.041123 5.872061 10.679765 11.868561 9.476336 10.907827 11.955087 9.636899 13.085575 10.927839 8.242669 12.201189 13.239780 3.451490 4.661254 2.178874 3.925821 1.093379 3.451603 2.180854 10.169598 12.951126 8.902143 13.985261 11.202514 12.510249 14.244121 7.005039 6.201838 2.527244 5.021069 0.000000 3.022450 6.433702 5.876178 6.386012 5.005860 9.416559 10.822457 8.476988 9.207691 11.309055 9.126368 11.847647 10.551084 6.989306 10.387127 11.660058 3.451355 4.749953 3.921746 2.179040 3.451304 1.093426 2.180905 8.230333 12.400850 8.656927 12.886712 11.132987 10.432185 12.575966 6.972643 4.549748 5.016034 2.473955 4.352688 0.000000 0.7388198 0.0540659 0.0511084 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= 245 245 245 245 245 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 13366 NPrTT= 68772 LenC2= 10781 LenP2D= 33943. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 257 RedAO= T EigKep= 4.26D-04 NBF= 257 NBsUse= 257 1.00D-06 EigRej= -1.00D+00 NBFU= 257 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= 240 240 241 241 241 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -965.375974867445 -965.136034482986 0.239940384458 -965.678776234772 -0.542741751785 -965.758775855875 -0.079999621103 -965.789256955508 -0.030481099634 -965.793901993289 -0.004645037781 -965.794712056087 -0.000810062797 -965.794778936259 -0.000066880172 -965.794792323649 -0.000013387390 -965.794792730479 -0.000000406830 -965.794793069417 -0.000000338939 -965.794793101157 -0.000000031740 -965.794793106026 -0.000000004869 -965.794793106545 -0.000000000518 -965.794793106667 -0.000000000122 -965.794793106669 -0.000000000002 -965.794793107 16 9.537728683151e+02 -5.550810431472e+03 1.978221930305e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=558383761. IVT= 219853 IEndB= 219853 NGot= 939524096 MDV= 389726963 LenX= 389726963 LenY= 389660473 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= 33153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -5.02012260e-01 4.95594581e-01 5.20663605e-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 35 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.024549559 0.000427093 -0.006708564 0.023818502 0.007790931 -0.037274918 -0.033989770 -0.025810873 0.046701660 -0.022017363 0.006793311 -0.009484592 0.007475557 -0.003297193 0.006652328 0.009214001 -0.005062884 -0.004089680 -0.010640815 0.001855170 0.002553681 -0.002258674 0.022959943 0.019590186 0.005247461 -0.024629728 -0.006186795 -0.005783608 0.021594677 0.006485970 0.016357949 0.000157003 -0.004245489 -0.011245912 -0.020284621 -0.001133756 -0.024756675 0.000610110 0.006250068 0.005676334 -0.012281298 0.019602449 0.024039076 -0.000093568 -0.006963748 -0.025081925 0.003231807 0.007980802 -0.038538867 0.008989603 -0.000070466 0.029825961 0.016439003 -0.031382944 0.016825685 -0.004213868 0.013705337 0.015593716 0.004126971 -0.020169819 0.008931900 -0.003757518 0.013037992 0.002512077 0.003380077 -0.017770166 -0.009380073 0.000263792 0.002151147 0.005752565 0.003368408 -0.001327027 -0.005556465 -0.002031368 0.001320163 0.005011611 0.003227296 -0.000765271 -0.005002898 0.003068636 0.002039493 -0.002321530 0.005331153 0.001771814 0.002704940 -0.005239998 -0.001962084 -0.004129341 -0.004828775 0.000132220 -0.000800164 -0.003461838 0.006786697 0.001088214 0.003046093 -0.004781829 -0.005620901 -0.001473347 0.003248911 -0.005860154 -0.000192267 -0.003352771 0.004955077 -0.000575536 0.002123943 0.003404950 0.000573603 -0.004464941 0.046701660 0.013343060 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -965.827834066437 -965.827846547144 -0.000012480707 -965.827846503810 0.000000043334 -965.827846583691 -0.000000079880 -965.827846608024 -0.000000024333 -965.827846610697 -0.000000002673 -965.827846610758 -0.000000000061 -965.827846610749 0.000000000009 -965.827846610777 -0.000000000028 -965.827846611 9 9.522652148889e+02 -5.475390825140e+03 1.941399512228e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=558383761. IVT= 219853 IEndB= 219853 NGot= 939524096 MDV= 389726963 LenX= 389726963 LenY= 389660473 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= 33153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.753855 -18.753158 -14.084150 -14.082708 -10.024310 -10.023158 -9.981352 -9.946484 -9.942940 -9.939556 -9.939456 -9.936559 -9.933763 -9.932281 -9.930187 -9.928652 -9.923812 -9.922581 -9.916234 -9.915841 -9.914221 -9.908147 -1.003496 -0.960287 -0.914236 -0.819901 -0.811207 -0.794247 -0.765632 -0.757140 -0.721203 -0.707847 -0.698139 -0.684889 -0.668831 -0.617751 -0.609868 -0.583523 -0.579833 -0.566377 -0.562843 -0.542216 -0.507179 -0.499764 -0.479444 -0.471801 -0.457454 -0.443571 -0.436691 -0.430492 -0.427166 -0.413159 -0.406173 -0.404026 -0.394480 -0.385647 -0.377921 -0.374411 -0.368535 -0.365330 -0.360945 -0.348791 -0.343213 -0.341095 -0.332388 -0.310616 -0.309252 -0.305938 -0.297365 -0.283058 -0.266155 -0.265806 -0.256533 -0.238183 -0.235615 -0.234964 -0.222552 -0.213084 -0.202686 -0.102093 -0.088815 -0.066061 -0.057365 -0.055333 -0.046462 -0.008140 0.002415 0.036169 0.038267 0.040326 0.048511 0.052594 0.065831 0.088432 0.091530 0.094329 0.099559 0.104316 0.115172 0.124401 0.128473 0.135386 0.143073 0.146003 0.149922 0.151507 0.160701 0.169563 0.179198 0.184745 0.186135 0.197330 0.199950 0.212175 0.219406 0.229348 0.230894 0.238244 0.244595 0.249359 0.253553 0.254356 0.269569 0.276088 0.285639 0.289990 0.290726 0.298619 0.304695 0.309611 0.316729 0.322527 0.326697 0.328543 0.335447 0.340605 0.341164 0.350298 0.351647 0.355206 0.357750 0.364132 0.364924 0.376081 0.376977 0.377890 0.381439 0.386421 0.388674 0.392330 0.397690 0.403843 0.406539 0.410427 0.412592 0.416834 0.417680 0.422463 0.431519 0.439915 0.444253 0.452683 0.455220 0.465150 0.471696 0.476325 0.479874 0.487334 0.509559 0.530262 0.535245 0.537194 0.559990 0.574641 0.580772 0.589416 0.593215 0.597606 0.602934 0.621030 0.631488 0.639734 0.642055 0.650418 0.661788 0.693330 0.709005 0.715378 0.722976 0.746140 0.760524 0.766904 0.784035 0.789070 0.814373 0.824818 0.827648 0.866551 0.889940 0.900262 0.909494 0.917848 0.927250 0.941387 0.947017 0.953370 0.963824 0.979426 0.987424 0.998994 1.003044 1.026164 1.032371 1.046798 1.074746 1.117549 1.127827 1.158853 1.167692 1.189973 1.209113 1.224015 1.232734 1.246737 1.262754 1.299240 1.328774 1.352044 1.430718 1.433114 1.465519 1.479922 1.684976 1.701631 7.457639 22.247671 22.254297 22.462849 22.464478 22.517520 22.540787 22.553307 22.564733 22.581224 22.601033 22.636361 22.660019 22.673340 22.683590 22.715707 22.751512 22.754695 22.780580 31.410465 31.495441 41.542701 41.548938 29.117786 29.117982 22.044506 22.044787 15.956564 15.956079 15.957468 15.953909 15.954747 15.953311 15.954784 15.954731 15.953651 15.954359 15.953515 15.954437 15.954149 15.955387 15.954760 15.955169 15.955515 15.953813 2.102185 2.519843 2.600007 1.461862 1.556518 1.861088 1.066859 1.496124 1.606396 1.629526 1.495810 1.647525 1.665247 1.737235 1.660102 1.511690 1.510793 1.529263 1.475019 1.523459 1.387621 1.537385 1.437052 1.321325 1.244687 1.384180 1.384836 1.430922 1.326066 1.398163 1.332677 1.228854 1.555951 1.370057 1.361267 1.913350 1.620046 1.558920 1.158311 1.226930 1.463924 1.394010 1.465641 1.499095 1.454363 1.155320 1.311108 1.374762 1.317150 0.768857 1.151406 2.065516 1.267151 1.357590 2.416372 1.603228 1.720553 1.662017 1.604458 1.402893 1.438541 1.433497 1.710721 1.815388 1.887287 0.955603 1.650121 1.200149 0.308670 0.377090 1.683653 1.855653 2.001819 1.219493 1.296280 1.363394 1.225888 1.760691 1.246501 1.297443 1.336395 1.312401 1.409313 1.493531 1.374419 1.296268 1.577110 1.620638 1.312679 1.248007 1.531797 1.233517 1.353552 1.393657 1.411412 1.373884 1.513736 1.454637 1.459714 1.470616 1.647503 1.384376 1.328809 1.686399 1.333342 1.356786 1.556094 1.342347 1.805071 1.764557 1.777706 1.742378 1.632051 1.586301 1.549099 1.774200 1.675139 1.923618 1.589605 1.768991 2.071266 1.554895 1.698814 1.668267 1.781034 1.721538 1.837040 2.112077 1.765439 2.011099 2.055829 1.558692 2.291330 2.096569 1.720847 1.921939 2.286467 1.770696 2.183868 1.801021 1.459267 1.939030 1.812788 1.634048 2.494857 1.713097 2.572215 2.054386 2.037474 2.324699 1.997397 2.179474 2.312856 2.356964 3.258687 2.220687 2.212208 2.614904 3.027603 2.331793 2.542985 2.386032 2.211227 2.556571 2.485711 2.482837 2.517086 2.406115 2.029545 2.326016 2.531588 2.404876 2.369106 2.600747 2.537938 2.820509 2.751499 2.915098 2.765427 2.833271 2.914398 2.867973 2.912180 2.924264 2.952139 2.899648 2.862112 2.872712 2.923608 3.012447 2.842240 2.843308 2.843316 2.652595 2.889367 2.550618 2.769154 2.816009 3.007179 2.893750 2.879414 3.003368 2.773399 3.091136 2.892277 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0.90120 0.78429 0.93000 -0.06398 0.21621 0.15801 1.17456 0.81400 0.75306 0.65267 0.77493 0.81403 0.92643 -0.01003 0.24668 0.05906 0.50935 0.19853 0.51516 0.24129 0.51567 0.23506 0.51564 0.24532 0.51525 0.24901 0.51557 0.25297 0.51575 0.25281 0.47277 0.16239 0.47465 0.17057 0.50751 0.20837 0.51684 0.26240 0.51150 0.23119 0.51160 0.23179 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 Br O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.029245 -0.321262 -0.316804 -0.330135 -0.346345 0.190167 0.399663 0.192766 -0.364960 -0.432082 -0.401939 -0.424813 -0.253248 0.159426 -0.247893 -0.240123 0.288384 0.201615 -0.336553 -0.326900 -0.181149 -0.192675 -0.205386 0.292111 0.243547 0.249273 0.239034 0.235742 0.231452 0.231445 0.364831 0.354781 0.284118 0.220760 0.257304 0.256601 0.00000 -8.76657350e-01 -1.07339206e-02 1.11454041e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2282 -0.0273 0.2833 2.2463 -127.1395 -138.9577 -145.2753 -0.6440 -6.5962 5.9392 9.9846 -1.8335 -8.1511 -0.6440 -6.5962 5.9392 -442.2111 3.0024 3.8082 -124.6969 -7.9427 40.6015 -56.7660 -2.1053 -3.4082 -22.2598 -18366.7014 -1024.6561 -1036.8239 -168.1298 134.5160 -315.3826 -276.8405 3.3816 -337.0055 -3312.3156 -3220.4167 -320.1574 106.0155 38.7497 -131.7097 0 -965.8278466 3.474E-9 1.182E-5 7.4233303,-1.3631817,-6.0601485,-0.4788097,-4.9040765,4.4156541 C01 [X(C18H13Br1N2O2)] -0.8766573 -0.0107339 0.111454 @ 0.000013878 0.000000290 0.000005045 -0.000006049 0.000012143 0.000011960 -0.000004683 -0.000005476 0.000003077 0.000008808 -0.000019284 -0.000001543 -0.000036315 0.000004188 -0.000015117 0.000006501 -0.000009842 -0.000002005 0.000006654 0.000003899 -0.000004697 -0.000012271 0.000033168 0.000015258 -0.000014260 -0.000022061 -0.000012418 0.000001493 0.000001863 -0.000002348 0.000009409 -0.000027600 -0.000015726 -0.000001393 -0.000011373 -0.000011094 -0.000011511 0.000003685 -0.000008720 0.000017709 -0.000010409 -0.000009777 0.000017828 0.000007418 0.000000292 -0.000009165 0.000004961 0.000002818 -0.000019426 -0.000009349 0.000006294 0.000029028 0.000030570 0.000001377 0.000013396 -0.000006024 0.000011030 0.000009424 -0.000006772 -0.000008272 0.000007522 0.000005518 0.000013191 0.000017387 0.000000800 0.000004878 -0.000044195 0.000005726 0.000010200 0.000003751 0.000003777 0.000002493 -0.000001956 -0.000004237 -0.000007181 -0.000007569 0.000005678 -0.000002018 0.000001753 0.000001388 -0.000005170 0.000001644 -0.000002146 -0.000003386 -0.000000768 -0.000002197 -0.000001578 0.000006453 -0.000003990 -0.000007230 -0.000001465 0.000009725 -0.000004055 0.000016154 -0.000016642 0.000008482 -0.000006196 0.000004705 0.000002402 -0.000012783 0.000015096 0.000011786 -0.000002221 0.000001741 0.000001736 0.000003434 0.000001063 0.000010017 356.10879999999975 AuxInfo=1/0/N:16,15,13,12,10,9,11,19,20,21,22,7,17,23,6,8,18,14,1,5,4,3,2/E:(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1/rA:36BrO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s6;s6;s6;s7;s8;s7;s10s11;s2s4s8;s9;s12s15;;s3s5s17;s17;s17;s19;s20;s1s21s22;s9;s10;s11;s12;s13;s15;s16;s4;s5;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000096742 EM64L-G09RevD.01 29-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C18H13BrN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 356.10879999999975 0 1 AuxInfo=1/0/N:16,15,13,12,10,9,11,19,20,21,22,7,17,23,6,8,18,14,1,5,4,3,2/E:(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1/rA:36BrO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s6;s6;s6;s7;s8;s7;s10s11;s2s4s8;s9;s12s15;;s3s5s17;s17;s17;s19;s20;s1s21s22;s9;s10;s11;s12;s13;s15;s16;s4;s5;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22510.inp" -scrdir="/scratch/" chk=000096742-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 000096742 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 79 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 14.0030740 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 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 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000131 0.000040 0.102569 0.028817 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.414903e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1615.8982624697 257 599 257 79 79 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 36 36 36 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 0 356.10879999999975 AuxInfo=1/0/N:16,15,13,12,10,9,11,19,20,21,22,7,17,23,6,8,18,14,1,5,4,3,2/E:(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1/rA:36BrO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s6;s6;s6;s7;s8;s7;s10s11;s2s4s8;s9;s12s15;;s3s5s17;s17;s17;s19;s20;s1s21s22;s9;s10;s11;s12;s13;s15;s16;s4;s5;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.047361 0.000000 7.011587 4.761021 0.000000 8.438747 2.292008 2.666129 0.000000 7.067345 2.646373 2.295946 1.395905 0.000000 11.840177 3.083179 6.219912 3.712258 4.896536 0.000000 13.185552 4.504734 7.213281 4.875824 6.164568 1.452505 0.000000 10.773869 2.480937 4.919689 2.436498 3.722369 1.449205 2.490442 0.000000 11.772445 2.976235 6.824571 4.275683 5.191554 1.436137 2.480299 2.540756 0.000000 13.510579 5.229066 7.125508 5.073589 6.448974 2.497278 1.433113 2.852125 3.793854 0.000000 11.213361 3.647332 4.850812 2.863365 4.222982 2.472086 2.838185 1.407060 3.807887 2.440757 0.000000 14.293627 5.473963 8.517720 6.145898 7.370462 2.493644 1.434428 3.803550 2.839988 2.491531 4.272609 0.000000 12.608057 4.893582 6.068440 4.258397 5.632777 2.870539 2.458748 2.468977 4.305573 1.395101 1.424737 3.768514 0.000000 9.347916 1.281294 4.051472 1.387220 2.381665 2.566212 3.876667 1.496323 3.016358 4.347679 2.501106 5.059159 3.825110 0.000000 12.990676 4.295186 8.162954 5.656374 6.558166 2.462712 2.840128 3.808261 1.397309 4.273241 4.933889 2.443897 5.128597 4.413394 0.000000 14.210752 5.397213 8.933736 6.471784 7.541135 2.864540 2.460271 4.312684 2.459181 3.768433 5.129316 1.394876 4.918823 5.277091 1.429956 0.000000 4.778922 4.921216 2.445918 3.739696 2.458572 7.335159 8.586967 6.154089 7.548393 8.792492 6.487313 9.790663 7.862219 4.839277 8.874934 9.921250 0.000000 6.272129 4.025928 1.279852 2.381987 1.381293 6.061648 7.235291 4.817646 6.449372 7.358176 5.054003 8.486469 6.405159 3.636880 7.804244 8.735854 1.495519 0.000000 4.239206 6.283829 2.849146 4.863122 3.725129 8.516516 9.698933 7.298472 8.801648 9.795750 7.479634 10.929560 8.791461 6.081991 10.120734 11.120797 1.418068 2.482547 0.000000 4.240492 4.841977 3.742096 4.324090 2.928795 7.631467 8.983262 6.570125 7.630334 9.353191 7.109513 10.103062 8.527642 5.123367 8.908786 10.076061 1.419995 2.575352 2.446359 0.000000 2.922627 7.338601 4.257932 6.152277 4.914235 9.765748 10.997947 8.583437 9.945969 11.150154 8.828311 12.198944 10.161662 7.294012 11.241475 12.312455 2.459712 3.795602 1.409183 2.832452 0.000000 2.920817 6.141098 4.904324 5.733190 4.337716 8.999901 10.368935 7.969858 8.919768 10.761717 8.515602 11.460280 9.933575 6.511282 10.157418 11.372188 2.459309 3.856932 2.828341 1.410623 2.462158 0.000000 1.959707 7.260058 5.091770 6.498035 5.140381 9.962742 11.282318 8.859495 9.981100 11.570053 9.268808 12.423029 10.658317 7.459052 11.240973 12.409735 2.819220 4.312719 2.428401 2.431898 1.411023 1.411492 0.000000 10.851734 2.239839 6.407145 3.892659 4.560142 2.183547 3.468309 2.772820 1.092365 4.674646 4.168590 3.932037 4.952314 2.659020 2.166301 3.451188 6.815410 5.857924 8.112011 6.762251 9.177358 8.001605 9.111389 0.000000 14.575773 6.309300 8.084317 6.139920 7.523046 3.483890 2.184124 3.948523 4.662368 1.096415 3.439863 2.706726 2.167394 5.444071 4.897044 4.097142 9.840145 8.390068 10.804668 10.434017 12.172639 11.843615 12.630097 5.620473 0.000000 10.586094 3.877639 4.144071 2.586279 3.821963 3.467520 3.933195 2.172691 4.706161 3.422101 1.096001 5.367550 2.174524 2.702478 5.920140 6.203985 5.878774 4.452766 6.782735 6.601125 8.134699 7.983477 8.645962 4.889905 4.331054 0.000000 15.293309 6.510950 9.316009 7.038546 8.314589 3.480521 2.183657 4.671846 3.936452 2.704531 4.893621 1.096496 4.095181 6.019009 3.444513 2.168432 10.727823 9.380226 11.826481 11.101104 13.125271 12.472242 13.403904 5.028474 2.455611 5.967098 0.000000 13.040506 5.801792 6.348700 4.900557 6.233399 3.964989 3.454740 3.451065 5.400136 2.167701 2.182885 4.656659 1.094677 4.683731 6.197547 5.893310 8.304891 6.842198 9.121211 9.072159 10.502862 10.460785 11.093764 6.030091 2.507395 2.489846 4.798130 0.000000 13.090087 4.702893 8.759093 6.290556 7.026357 3.453188 3.935595 4.696892 2.160098 5.368707 5.914474 3.431010 6.200704 5.057146 1.095503 2.188122 9.229434 8.286175 10.495645 9.128485 11.532075 10.295598 11.424842 2.492613 5.973669 6.853543 4.344414 7.276924 0.000000 15.154431 6.394768 9.991842 7.545191 8.585350 3.959828 3.455417 5.408056 3.444846 4.654868 6.197935 2.165699 5.892175 6.346241 2.191685 1.095382 10.941606 9.783179 12.142973 11.057286 13.314799 12.326938 13.382226 4.348065 4.797599 7.279548 2.505665 6.815743 2.514550 0.000000 8.741194 3.261890 2.229461 1.025473 2.037159 4.041153 4.991063 2.723133 4.816080 4.951164 2.713787 6.316586 3.992628 2.177546 6.149341 6.805057 3.963014 2.475142 4.852985 4.825693 6.225515 6.204465 6.781717 4.602042 5.953129 2.262078 7.111992 4.476355 6.870354 7.880186 0.000000 6.950676 2.178594 3.271656 2.023019 1.025886 4.931647 6.302295 3.932074 4.978256 6.768911 4.679098 7.406887 6.091500 2.447510 6.304849 7.413843 2.773072 2.181592 4.167744 2.717477 5.166798 4.079703 5.112473 4.188906 7.862820 4.422325 8.410095 6.792144 6.647363 8.421296 2.896253 0.000000 5.106357 6.643729 2.471716 4.910297 4.007211 8.549475 9.625073 7.293680 8.972206 9.593941 7.309068 10.889223 8.534710 6.233978 10.292033 11.189562 2.162009 2.636163 1.094535 3.428709 2.183732 3.922624 3.430289 8.389352 10.552646 6.563251 11.724520 8.767497 10.749670 12.222434 4.669753 4.661988 0.000000 5.071410 4.025950 4.120693 3.985489 2.656396 6.973417 8.365180 6.005657 6.869441 8.838701 6.685535 9.428224 8.108646 4.519505 8.120801 9.328327 2.202491 2.849602 3.453067 1.095867 3.927789 2.151146 3.412366 5.955986 9.931276 6.288174 10.451750 8.737604 8.297607 10.289750 4.685646 2.089084 4.349867 0.000000 3.026424 8.361642 4.904502 7.041124 5.872061 10.679765 11.868560 9.476336 10.907827 11.955086 9.636898 13.085574 10.927839 8.242668 12.201188 13.239779 3.451490 4.661253 2.178873 3.925821 1.093379 3.451604 2.180854 10.169597 12.951126 8.902143 13.985261 11.202514 12.510249 14.244121 7.005038 6.201837 2.527243 5.021069 0.000000 3.022449 6.433702 5.876178 6.386012 5.005860 9.416558 10.822457 8.476988 9.207691 11.309055 9.126368 11.847647 10.551084 6.989306 10.387128 11.660057 3.451355 4.749953 3.921746 2.179040 3.451303 1.093425 2.180905 8.230333 12.400850 8.656927 12.886712 11.132988 10.432185 12.575966 6.972643 4.549748 5.016034 2.473954 4.352688 0.000000 C18H13BrN2O2 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 0 356.10879999999975 AuxInfo=1/0/N:16,15,13,12,10,9,11,19,20,21,22,7,17,23,6,8,18,14,1,5,4,3,2/E:(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,22.1,23.1/rA:36BrO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;;s6;s6;s6;s7;s8;s7;s10s11;s2s4s8;s9;s12s15;;s3s5s17;s17;s17;s19;s20;s1s21s22;s9;s10;s11;s12;s13;s15;s16;s4;s5;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7388197 0.0540659 0.0511084 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= 13366 NPrTT= 68772 LenC2= 10781 LenP2D= 33943. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 257 RedAO= T EigKep= 4.26D-04 NBF= 257 NBsUse= 257 1.00D-06 EigRej= -1.00D+00 NBFU= 257 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= 240 240 241 241 241 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -965.428886628089 -965.116664393624 0.312222234465 -965.719779526300 -0.603115132676 -965.808434280902 -0.088654754602 -965.822816327079 -0.014382046177 -965.827198821295 -0.004382494215 -965.827813259834 -0.000614438539 -965.827842812848 -0.000029553014 -965.827853599491 -0.000010786643 -965.827854615122 -0.000001015631 -965.827854858585 -0.000000243462 -965.827854891150 -0.000000032565 -965.827854897505 -0.000000006356 -965.827854898183 -0.000000000677 -965.827854898345 -0.000000000162 -965.827854898346 -0.000000000001 -965.827854898 16 9.522652171707e+02 -5.475391036813e+03 1.941399702274e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=558384181. IVT= 220273 IEndB= 220273 NGot= 939524096 MDV= 389726543 LenX= 389726543 LenY= 389660053 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= 33153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523475 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=558174965. 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= 33153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.41D-14 1.00D-09 XBig12= 1.03D+03 2.06D+01. AX will form 111 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.41D-14 1.00D-09 XBig12= 2.34D+02 2.32D+00. 108 vectors produced by pass 2 Test12= 1.41D-14 1.00D-09 XBig12= 1.02D+00 1.96D-01. 108 vectors produced by pass 3 Test12= 1.41D-14 1.00D-09 XBig12= 8.57D-04 3.99D-03. 95 vectors produced by pass 4 Test12= 1.41D-14 1.00D-09 XBig12= 2.14D-07 6.44D-05. 18 vectors produced by pass 5 Test12= 1.41D-14 1.00D-09 XBig12= 2.62D-11 4.57D-07. 2 vectors produced by pass 6 Test12= 1.41D-14 1.00D-09 XBig12= 4.59D-15 4.05D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 550 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 265.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 450.045 6.618 240.982 -5.139 4.077 105.890 709.611 13.815 577.372 -12.004 29.474 186.506 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3111.500S 2017-06-29T02:45:03.000+02:00 -18.75384 -18.75316 -14.08415 -14.08270 -10.02431 -10.02316 -9.98135 -9.94648 -9.94294 -9.93955 -9.93946 -9.93655 -9.93376 -9.93228 -9.93019 -9.92865 -9.92381 -9.92258 -9.91623 -9.91584 -9.91423 -9.90814 -1.00349 -0.96028 -0.91423 -0.81990 -0.81121 -0.79425 -0.76563 -0.75714 -0.72120 -0.70785 -0.69814 -0.68489 -0.66883 -0.61775 -0.60987 -0.58352 -0.57983 -0.56638 -0.56284 -0.54222 -0.50718 -0.49976 -0.47944 -0.47180 -0.45746 -0.44357 -0.43669 -0.43049 -0.42716 -0.41316 -0.40617 -0.40403 -0.39448 -0.38564 -0.37792 -0.37441 -0.36853 -0.36533 -0.36094 -0.34879 -0.34321 -0.34110 -0.33239 -0.31061 -0.30925 -0.30594 -0.29736 -0.28306 -0.26615 -0.26581 -0.25653 -0.23818 -0.23562 -0.23497 -0.22255 -0.21308 -0.20268 -0.10209 -0.08881 -0.06606 -0.05736 -0.05532 -0.04646 -0.00814 0.00242 0.03618 0.03827 0.04034 0.04859 0.05259 0.06583 0.08844 0.09153 0.09433 0.09956 0.10431 0.11518 0.12440 0.12848 0.13539 0.14307 0.14601 0.14992 0.15151 0.16070 0.16957 0.17921 0.18475 0.18613 0.19733 0.19996 0.21219 0.21941 0.22935 0.23091 0.23829 0.24463 0.24939 0.25357 0.25437 0.26957 0.27612 0.28565 0.28998 0.29073 0.29867 0.30472 0.30961 0.31676 0.32255 0.32675 0.32856 0.33548 0.34061 0.34117 0.35030 0.35166 0.35521 0.35776 0.36413 0.36493 0.37606 0.37698 0.37790 0.38145 0.38645 0.38865 0.39234 0.39770 0.40384 0.40655 0.41044 0.41261 0.41685 0.41767 0.42248 0.43152 0.43989 0.44425 0.45269 0.45524 0.46515 0.47170 0.47632 0.47989 0.48732 0.50957 0.53024 0.53530 0.53721 0.55999 0.57464 0.58077 0.58943 0.59323 0.59761 0.60294 0.62104 0.63149 0.63966 0.64203 0.65040 0.66181 0.69334 0.70899 0.71538 0.72296 0.74612 0.76046 0.76685 0.78405 0.78909 0.81437 0.82482 0.82764 0.86655 0.88994 0.90026 0.90950 0.91786 0.92724 0.94141 0.94706 0.95338 0.96383 0.97941 0.98742 0.99898 1.00305 1.02612 1.03236 1.04679 1.07481 1.11759 1.12785 1.15886 1.16774 1.19004 1.20921 1.22402 1.23275 1.24674 1.26276 1.29925 1.32878 1.35205 1.43073 1.43312 1.46549 1.47992 1.68498 1.70165 7.45758 22.24767 22.25430 22.46285 22.46448 22.51752 22.54079 22.55331 22.56473 22.58123 22.60103 22.63636 22.66002 22.67335 22.68360 22.71571 22.75152 22.75469 22.78058 31.41047 31.49544 41.54271 41.54895 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 Br O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.029250 -0.321288 -0.316830 -0.330068 -0.346354 0.190211 0.399693 0.192551 -0.364979 -0.432131 -0.401745 -0.424816 -0.253223 0.159449 -0.247906 -0.240083 0.288398 0.201686 -0.336411 -0.327129 -0.181147 -0.192560 -0.205463 0.292081 0.243561 0.249240 0.239037 0.235736 0.231441 0.231424 0.364830 0.354795 0.284040 0.220839 0.257308 0.256565 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Br O O N N C C C C C C C C C C C C C C C C C C 0.029250 -0.321288 -0.316830 0.034763 0.008441 0.190211 0.399693 0.192551 -0.072898 -0.188570 -0.152505 -0.185779 -0.017487 0.159449 -0.016465 -0.008659 0.288398 0.201686 -0.052372 -0.106290 0.076161 0.064004 -0.205463 0.00000 -8.78833773e-01 7.26106103e-02 5.91586824e-02 4.50045483e+02 6.61797301e+00 2.40982305e+02 -5.13874366e+00 4.07710782e+00 1.05889750e+02 -5.1480 -0.0005 -0.0002 -0.0001 1.4045 4.1722 8.5920 19.5944 28.9858 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.4632 19.5461 28.9346 35.2231 76.1364 82.7220 106.8623 122.9119 146.5367 178.9885 182.0663 203.6003 241.6434 261.3362 285.4255 310.8349 327.9718 358.9949 400.9306 404.4180 424.9800 459.7657 472.4361 474.3176 488.2457 508.4180 526.1375 572.9420 594.6514 609.0179 622.0562 636.4305 652.1086 672.9815 691.4936 716.6360 734.6968 752.1278 760.8729 787.6767 792.1210 821.5772 823.4472 831.3821 855.9828 887.3118 910.8192 930.9001 954.4391 970.6991 990.7748 993.7986 994.5762 997.0899 1000.2206 1030.7175 1054.6943 1066.9428 1083.4541 1114.6778 1128.1029 1156.3918 1176.5794 1188.2143 1196.3022 1213.7406 1236.7306 1244.4922 1271.2686 1287.4012 1306.0896 1363.4582 1369.7214 1392.9656 1400.2007 1409.3496 1414.4209 1440.3363 1454.9314 1474.9402 1515.9706 1516.6594 1528.2091 1556.7819 1584.5794 1590.1685 1596.1498 1598.8063 1631.0813 3124.4088 3127.2445 3134.9701 3135.8589 3139.0142 3157.7057 3159.4682 3162.9310 3172.7861 3177.7449 3181.2270 3487.4960 3506.8088 3.9246 7.5649 8.4454 7.5067 6.7206 7.2188 9.3709 6.1209 8.6901 6.3902 4.4403 5.1961 7.4218 7.2673 7.0702 6.9946 6.3395 6.6375 2.9627 3.6321 4.7907 5.6096 3.2797 3.7992 5.2803 4.5573 6.7732 4.2078 1.4224 1.1091 6.7175 3.5401 6.4424 3.6202 6.8656 3.1796 3.2720 1.5193 6.3564 4.0488 2.0780 1.6309 1.4205 6.0209 1.4638 1.6702 5.5822 1.4353 1.3827 1.3714 1.4065 1.6845 2.8821 4.2749 1.3495 2.4362 4.3525 2.2830 2.2530 1.4105 2.1074 1.4102 1.1212 1.2984 1.2458 2.5805 1.7632 1.6915 1.7297 1.8590 1.4857 3.2416 3.2157 4.0504 3.1521 2.6137 6.2473 2.4258 2.5039 2.4407 4.9035 3.8569 3.4106 6.4909 7.2537 6.9755 5.8595 5.5610 6.5862 1.0867 1.0865 1.0916 1.0895 1.0906 1.0888 1.0975 1.0989 1.0955 1.0972 1.0960 1.0789 1.0795 0.0002 0.0017 0.0042 0.0055 0.0230 0.0291 0.0630 0.0545 0.1099 0.1206 0.0867 0.1269 0.2553 0.2924 0.3394 0.3982 0.4018 0.5040 0.2806 0.3500 0.5098 0.6986 0.4313 0.5036 0.7416 0.6941 1.1047 0.8138 0.2963 0.2424 1.5315 0.8448 1.6141 0.9660 1.9342 0.9621 1.0406 0.5064 2.1681 1.4801 0.7682 0.6486 0.5675 2.4520 0.6319 0.7748 2.7285 0.7328 0.7421 0.7614 0.8135 0.9802 1.6797 2.5040 0.7955 1.5249 2.8526 1.5312 1.5583 1.0326 1.5801 1.1110 0.9145 1.0801 1.0505 2.2398 1.5889 1.5435 1.6470 1.8154 1.4933 3.5505 3.5546 4.6305 3.6411 3.0587 7.3638 2.9651 3.1229 3.1284 6.6396 5.2272 4.6930 9.2686 10.7310 10.3924 8.7955 8.3752 10.3237 6.2503 6.2606 6.3212 6.3122 6.3315 6.3967 6.4548 6.4772 6.4975 6.5281 6.5353 7.7314 7.8216 0.0067 0.2286 0.8700 0.0571 0.7512 0.1994 9.6161 2.8451 1.0054 8.7297 3.5070 12.4329 1.5254 0.9233 23.9076 0.4361 18.9065 3.4000 0.3689 2.6475 4.3527 4.0904 1.6466 13.1592 22.4804 19.1559 3.3242 14.3151 1.1071 198.1753 3.0935 2.0371 7.6875 16.1485 9.8429 0.0193 25.3523 1.8299 15.3692 12.1134 71.4305 65.7374 14.6786 8.9416 36.5165 2.9759 1.1710 1.5173 0.2605 1.9804 3.9085 21.9922 50.1688 6.9024 0.5820 14.2213 17.3886 22.4365 6.2184 29.2467 10.4935 1.1179 7.6972 9.5324 9.6452 1.4472 6.1990 2.6622 10.2408 5.8586 3.3841 188.3568 111.7885 53.2805 157.4227 761.3298 1.8653 38.2456 66.1740 39.0495 179.1247 65.1017 114.0927 3.0779 16.9147 29.1828 61.2606 23.1570 2.7108 1.0149 0.2887 15.9306 12.0307 21.9641 0.4440 32.3229 21.2876 4.3429 2.9899 15.4268 30.9568 159.1232 35 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.01 0.02 -0.02 -0.01 0.00 -0.01 0.01 -0.02 0.01 0.00 -0.02 0.05 0.00 -0.03 0.04 -0.01 0.00 -0.01 -0.01 0.01 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