Gaussian 09 GINC-KIMIK2029 CBGUSER 000293709 EM64L-G09RevD.01 23-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 266.0491999999998 0 1 AuxInfo=1/0/N:10,7,8,15,13,16,12,5,6,11,14,9,4,1,3,2/E:(2,3)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,15.2/rA:32BrON2CCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s4;s2s5;s4;s4;s2s3;s6;s9;s11;s11;s1s12;s13;s14s15;s5;s5;s6;s7;s7;s7;s8;s8;s8;s10;s10;s10;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16210.inp" -scrdir="/scratch/" chk=000293709.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000293709 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 79 16 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 78.9183361 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 10 10 10 11 11 12 12 13 13 14 15 15 16 14 6 9 4 9 5 7 8 6 17 18 10 19 20 21 22 23 24 25 11 26 27 28 12 13 14 29 15 30 16 16 31 32 1.9119 1.4707 1.3915 1.484 1.2882 1.5558 1.5387 1.537 1.5278 1.1079 1.1037 1.5195 1.1135 1.0945 1.0989 1.0936 1.0929 1.0988 1.0963 1.4845 1.0952 1.0983 1.0988 1.4051 1.4044 1.3952 1.0964 1.3968 1.0938 1.397 1.3991 1.0897 1.0908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 4 3 3 3 5 5 7 4 4 4 6 6 17 2 2 2 5 5 10 4 4 4 20 20 21 4 4 4 23 23 24 2 2 3 6 6 6 26 26 27 9 9 12 11 11 14 11 11 15 1 1 12 13 13 16 14 14 15 2 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 9 9 5 7 8 7 8 8 6 17 18 17 18 18 5 10 19 10 19 19 20 21 22 21 22 22 23 24 25 24 25 25 3 11 11 26 27 28 27 28 28 12 13 13 14 29 29 15 30 30 12 16 16 16 31 31 15 32 32 117.264 122.3015 110.3805 108.3672 106.9671 110.7787 109.788 110.4779 111.0621 109.3423 110.4858 110.017 110.3185 105.464 111.0717 103.291 104.4497 113.6285 111.6735 112.0205 112.1701 110.5801 111.4899 106.6828 108.1419 107.5423 111.6242 110.6328 111.7201 108.0296 108.3541 106.2585 126.0419 109.6622 124.293 111.5901 111.6178 110.8699 108.0503 108.0868 106.4068 119.502 120.2981 120.1999 118.6917 119.886 121.4223 119.9861 119.4842 120.5298 119.094 119.0952 121.8108 120.3931 119.8957 119.7112 118.9185 120.8778 120.2037 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 6 6 9 9 9 4 4 3 3 3 7 7 7 8 8 8 3 3 3 5 5 5 8 8 8 3 3 3 5 5 5 7 7 7 4 4 4 17 17 17 18 18 18 2 2 2 5 5 5 19 19 19 2 2 3 3 9 9 13 13 9 9 12 12 11 11 29 29 11 11 30 30 1 1 12 12 13 13 31 31 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 6 6 6 9 9 4 4 4 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 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 5 10 19 3 11 5 7 8 2 11 6 17 18 6 17 18 6 17 18 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 2 10 19 2 10 19 2 10 19 26 27 28 26 27 28 26 27 28 12 13 12 13 14 29 14 29 15 30 15 30 1 16 1 16 16 31 16 31 15 32 15 32 14 32 14 32 33.5863 155.7517 -86.9442 -6.3963 174.2134 -19.5441 101.93 -138.946 -0.8252 178.4798 45.4397 -76.1565 168.1979 -74.5934 163.8105 48.1649 163.1181 41.522 -74.1236 -64.3518 54.6033 174.1966 56.877 175.8321 -64.5747 178.7621 -62.2828 57.3105 -179.1511 -58.8183 59.3469 61.0655 -178.6017 -60.4365 -61.4015 58.9312 177.0964 -52.8485 -168.7916 63.3115 68.3523 -47.5908 -175.4877 -175.7032 68.3537 -59.5433 176.1293 -62.8555 55.5851 -63.4344 57.5809 176.0215 64.2833 -174.7015 -56.2609 -179.0908 0.9575 1.5059 -178.4457 -179.9998 -0.0346 -0.0481 179.9171 179.9622 -0.0134 0.0109 -179.9647 -179.961 0.0476 0.0743 -179.9171 0.0286 -179.9782 -179.9961 -0.0029 179.9996 -0.0062 -0.0091 179.9851 -0.0295 179.9763 179.9772 -0.017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 185 192 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 32 32 32 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= 8128 NPrTT= 40555 LenC2= 7560 LenP2D= 24993. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 193 RedAO= T EigKep= 7.97D-04 NBF= 193 NBsUse= 193 1.00D-06 EigRej= -1.00D+00 NBFU= 193 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00225 0.00271 0.00307 0.00499 0.00586 0.00962 0.01707 0.01861 0.02042 0.02078 0.02093 0.02109 0.02113 0.02120 0.02128 0.02142 0.03287 0.03812 0.04164 0.04445 0.04690 0.04987 0.05415 0.05515 0.05543 0.05626 0.05632 0.05649 0.05741 0.07737 0.08077 0.08280 0.09691 0.13577 0.15036 0.15877 0.15989 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16012 0.16018 0.16048 0.16107 0.16327 0.17663 0.17969 0.18956 0.22013 0.22248 0.23540 0.24447 0.24993 0.25021 0.26298 0.28141 0.28401 0.29020 0.29234 0.30619 0.32262 0.32777 0.32835 0.33333 0.33745 0.33809 0.33825 0.33883 0.34060 0.34097 0.34182 0.34267 0.34350 0.34391 0.34460 0.34639 0.34842 0.34957 0.38842 0.41874 0.42101 0.44496 0.45215 0.45733 0.46165 0.48072 0.66975 RFO step: Lambda=-1.59630147D-07. 1 2 0.00058249 0.00000019 0.00000233 0.00000233 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 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 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 3.72131 2.83261 2.67851 2.82587 2.46038 2.94273 2.93310 2.92347 2.90609 2.09317 2.09009 2.88582 2.09599 2.08783 2.08539 2.08943 2.08974 2.08550 2.08718 2.81858 2.08842 2.08634 2.08541 2.68493 2.67950 2.65162 2.06554 2.66777 2.06507 2.66815 2.67230 2.06965 2.06692 2.01810 2.11579 1.94187 1.87959 1.85993 1.94855 1.92229 1.90892 1.94589 1.90798 1.92617 1.89290 1.90928 1.88014 1.91212 1.84950 1.85145 1.99652 1.92289 1.92443 1.95145 1.91426 1.92590 1.87860 1.89681 1.89540 1.93158 1.91828 1.93226 1.90000 1.89681 1.88392 2.21676 1.94407 2.12234 1.92245 1.93013 1.93114 1.89527 1.89221 1.89167 2.06967 2.12183 2.09169 2.07678 2.06847 2.13793 2.09327 2.07990 2.11002 2.07603 2.07560 2.13155 2.10808 2.09478 2.08033 2.06500 2.10746 2.11073 0.66388 2.82605 -1.41132 -0.15918 2.98653 -0.27512 1.86556 -2.37090 -0.04902 3.08807 0.78257 -1.31015 2.90817 -1.31789 2.87258 0.80771 2.84103 0.74831 -1.31655 -1.17942 0.90310 2.99044 0.95716 3.03967 -1.15617 3.08913 -1.11154 0.97580 -3.12015 -1.02096 1.05869 1.05467 -3.12932 -1.04968 -1.09297 1.00622 3.08587 -0.97570 -3.04903 1.05478 1.12589 -0.94743 -3.12681 -3.11105 1.09881 -1.08057 3.06387 -1.12425 0.97196 -1.11095 0.98412 3.08032 1.06762 -3.12050 -1.02429 3.10333 -0.03715 -0.03441 3.10830 3.14055 0.00051 -0.00213 3.14100 3.14016 -0.00192 -0.00030 3.14081 -3.13992 0.00318 0.00006 -3.14003 0.00181 -3.14021 -3.13929 0.00188 3.14140 -0.00027 -0.00169 3.13981 -0.00084 3.14084 3.14118 -0.00033 -0.00004 -0.00007 0.00006 -0.00014 -0.00002 0.00007 -0.00003 0.00003 0.00001 0.00001 -0.00001 0.00001 0.00002 0.00004 0.00002 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00004 0.00003 0.00005 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00004 0.00000 0.00004 -0.00003 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00003 0.00001 -0.00004 -0.00002 0.00001 0.00001 0.00001 0.00004 -0.00004 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00004 0.00000 -0.00002 -0.00002 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 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 0.00006 -0.00013 -0.00011 -0.00020 -0.00010 0.00016 -0.00017 -0.00008 0.00000 0.00003 0.00003 -0.00005 0.00001 0.00006 0.00005 0.00002 0.00003 0.00005 0.00004 -0.00001 -0.00001 0.00006 0.00007 -0.00004 0.00004 0.00021 0.00000 0.00008 0.00002 0.00011 0.00007 0.00001 0.00004 0.00006 0.00013 -0.00006 -0.00006 0.00007 -0.00017 0.00005 0.00018 0.00002 0.00011 -0.00006 0.00012 0.00008 -0.00029 0.00000 -0.00004 0.00007 -0.00001 0.00001 -0.00002 0.00002 0.00011 0.00005 -0.00008 -0.00004 -0.00007 0.00009 0.00003 0.00004 -0.00006 0.00001 -0.00013 -0.00006 0.00004 0.00002 0.00024 -0.00009 0.00002 0.00000 -0.00002 -0.00016 -0.00003 0.00001 0.00002 0.00013 0.00006 -0.00019 -0.00003 0.00003 0.00000 0.00013 0.00012 -0.00024 -0.00002 -0.00004 0.00006 0.00014 -0.00003 -0.00011 -0.00006 -0.00010 -0.00010 -0.00006 0.00010 0.00004 -0.00024 -0.00002 0.00008 -0.00009 -0.00018 -0.00042 -0.00010 0.00005 -0.00019 0.00012 -0.00010 -0.00034 -0.00002 0.00031 0.00030 0.00031 0.00010 0.00009 0.00010 0.00017 0.00016 0.00017 -0.00007 -0.00006 -0.00017 -0.00007 -0.00006 -0.00017 -0.00001 0.00000 -0.00011 0.00019 0.00025 0.00028 0.00042 0.00048 0.00051 0.00019 0.00025 0.00028 0.00017 0.00026 0.00002 0.00013 0.00022 -0.00002 0.00011 0.00021 -0.00004 0.00008 0.00007 0.00023 0.00022 -0.00004 -0.00001 -0.00002 0.00000 0.00006 0.00006 0.00005 0.00005 0.00000 -0.00001 -0.00002 -0.00003 -0.00004 -0.00003 -0.00004 -0.00003 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00040 -0.00012 0.00020 -0.00029 0.00000 0.00020 -0.00002 0.00008 -0.00002 0.00000 -0.00003 0.00005 0.00005 0.00005 0.00002 0.00003 0.00000 0.00001 0.00000 0.00004 -0.00002 0.00001 -0.00001 -0.00011 0.00003 -0.00004 0.00002 -0.00006 -0.00004 -0.00007 -0.00005 0.00000 0.00001 -0.00020 0.00002 0.00014 0.00001 0.00017 -0.00037 -0.00005 0.00012 -0.00031 0.00007 -0.00013 0.00017 -0.00008 0.00030 -0.00005 0.00003 0.00008 0.00002 -0.00017 0.00010 -0.00008 0.00015 -0.00008 0.00004 -0.00002 0.00000 -0.00003 0.00011 -0.00003 -0.00007 -0.00006 0.00007 -0.00007 0.00003 0.00004 -0.00018 0.00002 0.00001 0.00005 0.00006 0.00004 0.00002 -0.00003 0.00001 0.00004 0.00008 -0.00012 -0.00007 0.00001 0.00006 -0.00004 0.00008 -0.00004 0.00005 0.00005 -0.00010 0.00001 0.00002 -0.00003 0.00087 0.00089 0.00105 -0.00044 -0.00017 0.00043 0.00007 0.00030 -0.00024 -0.00053 -0.00008 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0.00000 0.00001 -0.00004 -0.00001 0.00015 0.00001 -0.00016 0.00008 -0.00005 0.00027 -0.00003 -0.00004 -0.00006 -0.00008 0.00006 0.00015 0.00001 -0.00012 -0.00005 -0.00006 -0.00013 0.00007 0.00006 0.00006 -0.00007 0.00004 0.00005 0.00004 -0.00012 -0.00001 -0.00002 0.00003 0.00018 0.00013 -0.00031 -0.00010 0.00005 0.00005 0.00009 0.00020 -0.00029 0.00002 0.00001 -0.00003 0.00015 -0.00001 -0.00014 0.00082 0.00079 0.00095 -0.00050 -0.00007 0.00047 -0.00017 0.00027 -0.00016 -0.00063 -0.00025 -0.00056 -0.00057 0.00011 -0.00020 -0.00021 0.00009 -0.00021 -0.00023 -0.00011 -0.00002 0.00003 -0.00037 -0.00028 -0.00023 -0.00052 -0.00043 -0.00038 -0.00036 -0.00038 -0.00035 -0.00060 -0.00062 -0.00059 -0.00013 -0.00015 -0.00012 -0.00036 -0.00032 -0.00030 -0.00012 -0.00007 -0.00005 0.00006 0.00010 0.00012 0.00083 0.00088 0.00071 0.00077 0.00082 0.00065 0.00062 0.00068 0.00050 -0.00001 -0.00001 0.00040 0.00039 -0.00005 -0.00001 -0.00004 0.00000 0.00007 0.00000 0.00006 0.00000 0.00007 0.00002 0.00002 -0.00003 -0.00006 -0.00005 0.00001 0.00002 -0.00006 -0.00002 -0.00001 0.00003 0.00003 -0.00001 0.00002 -0.00002 3.72097 2.83237 2.67860 2.82538 2.46027 2.94309 2.93291 2.92347 2.90608 2.09320 2.09009 2.88583 2.09605 2.08794 2.08545 2.08948 2.08977 2.08557 2.08722 2.81860 2.08840 2.08641 2.08546 2.68478 2.67957 2.65179 2.06556 2.66779 2.06506 2.66819 2.67232 2.06966 2.06696 2.01799 2.11595 1.94196 1.87955 1.86017 1.94801 1.92230 1.90922 1.94561 1.90816 1.92598 1.89319 1.90928 1.88016 1.91208 1.84948 1.85160 1.99653 1.92273 1.92451 1.95139 1.91453 1.92587 1.87856 1.89674 1.89532 1.93163 1.91843 1.93227 1.89988 1.89676 1.88386 2.21663 1.94414 2.12240 1.92251 1.93005 1.93118 1.89532 1.89226 1.89155 2.06966 2.12180 2.09172 2.07696 2.06860 2.13762 2.09317 2.07994 2.11007 2.07612 2.07580 2.13127 2.10810 2.09479 2.08030 2.06515 2.10745 2.11059 0.66469 2.82684 -1.41037 -0.15969 2.98645 -0.27465 1.86539 -2.37063 -0.04918 3.08744 0.78232 -1.31071 2.90760 -1.31778 2.87238 0.80750 2.84112 0.74810 -1.31678 -1.17953 0.90308 2.99047 0.95679 3.03939 -1.15640 3.08861 -1.11197 0.97542 -3.12051 -1.02133 1.05834 1.05407 -3.12995 -1.05027 -1.09310 1.00607 3.08575 -0.97606 -3.04934 1.05448 1.12578 -0.94750 -3.12687 -3.11099 1.09891 -1.08045 3.06470 -1.12337 0.97267 -1.11018 0.98494 3.08098 1.06824 -3.11982 -1.02379 3.10332 -0.03716 -0.03401 3.10869 3.14051 0.00050 -0.00218 3.14100 3.14023 -0.00191 -0.00024 3.14080 -3.13985 0.00319 0.00009 -3.14005 0.00175 -3.14025 -3.13928 0.00190 3.14134 -0.00030 -0.00170 3.13984 -0.00081 3.14083 3.14120 -0.00035 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000145 0.000020 0.002784 0.000583 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.380014e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 10 10 10 11 11 12 12 13 13 14 15 15 16 14 6 9 4 9 5 7 8 6 17 18 10 19 20 21 22 23 24 25 11 26 27 28 12 13 14 29 15 30 16 16 31 32 1.9692 1.499 1.4174 1.4954 1.302 1.5572 1.5521 1.547 1.5378 1.1077 1.106 1.5271 1.1092 1.1048 1.1035 1.1057 1.1058 1.1036 1.1045 1.4915 1.1051 1.104 1.1036 1.4208 1.4179 1.4032 1.093 1.4117 1.0928 1.4119 1.4141 1.0952 1.0938 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 4 3 3 3 5 5 7 4 4 4 6 6 17 2 2 2 5 5 10 4 4 4 20 20 21 4 4 4 23 23 24 2 2 3 6 6 6 26 26 27 9 9 12 11 11 14 11 11 15 1 1 12 13 13 16 14 14 15 2 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 9 9 5 7 8 7 8 8 6 17 18 17 18 18 5 10 19 10 19 19 20 21 22 21 22 22 23 24 25 24 25 25 3 11 11 26 27 28 27 28 28 12 13 13 14 29 29 15 30 30 12 16 16 16 31 31 15 32 32 115.6287 121.2259 111.261 107.6927 106.5663 111.6435 110.1394 109.3732 111.4911 109.3192 110.3616 108.4551 109.3935 107.7244 109.5564 105.9683 106.0803 114.3924 110.1736 110.2617 111.8096 109.6791 110.3462 107.6357 108.6791 108.5984 110.6711 109.9094 110.7102 108.8622 108.6791 107.9404 127.011 111.3872 121.6013 110.1484 110.5881 110.6461 108.5908 108.4159 108.3845 118.5834 121.5717 119.8449 118.9909 118.5146 122.4945 119.9355 119.1693 120.8952 118.9477 118.9233 122.1289 120.7838 120.022 119.1941 118.3157 120.7485 120.9358 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 6 6 9 9 9 4 4 3 3 3 7 7 7 8 8 8 3 3 3 5 5 5 8 8 8 3 3 3 5 5 5 7 7 7 4 4 4 17 17 17 18 18 18 2 2 2 5 5 5 19 19 19 2 2 3 3 9 9 13 13 9 9 12 12 11 11 29 29 11 11 30 30 1 1 12 12 13 13 31 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 6 6 6 9 9 4 4 4 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 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 5 10 19 3 11 5 7 8 2 11 6 17 18 6 17 18 6 17 18 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 2 10 19 2 10 19 2 10 19 26 27 28 26 27 28 26 27 28 12 13 12 13 14 29 14 29 15 30 15 30 1 16 1 16 16 31 16 31 15 32 15 32 14 32 14 38.0373 161.9206 -80.8625 -9.1205 171.1153 -15.7633 106.8889 -135.8425 -2.8088 176.9335 44.8379 -75.066 166.6258 -75.5094 164.5867 46.2785 162.7791 42.8752 -75.4329 -67.5756 51.7439 171.3397 54.841 174.1605 -66.2437 176.9941 -63.6865 55.9093 -178.7715 -58.4965 60.6582 60.428 -179.297 -60.1423 -62.6227 57.6523 176.807 -55.9037 -174.6964 60.4342 64.509 -54.2838 -179.1531 -178.2503 62.9569 -61.9124 175.5468 -64.4148 55.6891 -63.6527 56.3857 176.4896 61.17 -178.7916 -58.6877 177.8075 -2.1286 -1.9714 178.0924 179.9405 0.029 -0.1223 179.9663 179.918 -0.1097 -0.0173 179.9549 -179.9042 0.182 0.0035 -179.9102 0.1039 -179.9206 -179.8679 0.1076 179.9892 -0.0157 -0.097 179.898 -0.0481 179.9568 179.9762 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 266.0491999999998 AuxInfo=1/0/N:10,7,8,15,13,16,12,5,6,11,14,9,4,1,3,2/E:(2,3)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,15.2/rA:32BrON2CCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s4;s2s5;s4;s4;s2s3;s6;s9;s11;s11;s1s12;s13;s14s15;s5;s5;s6;s7;s7;s7;s8;s8;s8;s10;s10;s10;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.505668 0.000000 5.549417 2.388494 0.000000 6.982638 2.902811 1.483962 0.000000 7.931336 2.472382 2.496148 1.555809 0.000000 7.785257 1.470704 2.838590 2.542243 1.527756 0.000000 7.545018 3.714088 2.451284 1.538711 2.546904 3.168407 0.000000 7.315286 4.193939 2.428070 1.536952 2.530178 3.868018 2.526771 0.000000 5.353051 1.391472 1.288183 2.429937 2.772397 2.444194 3.322070 3.553805 0.000000 8.810791 2.345107 4.210635 3.908878 2.550290 1.519543 4.601813 5.031825 3.618225 0.000000 4.174339 2.351606 2.453180 3.829549 4.228493 3.725251 4.621644 4.772102 1.484512 4.655000 0.000000 2.862853 3.662105 2.906730 4.390434 5.155374 4.923749 5.095359 5.038227 2.496478 5.975237 1.405081 0.000000 4.693239 2.663090 3.701668 4.931947 4.983116 4.126068 5.700561 5.975885 2.505913 4.670158 1.404370 2.435503 0.000000 1.911908 4.757757 4.299617 5.783451 6.483968 6.124593 6.450996 6.395155 3.768694 7.039183 2.408948 1.395167 2.781338 0.000000 4.171576 4.059384 4.875684 6.207794 6.357117 5.519867 6.940956 7.155881 3.786592 5.992410 2.425689 2.809245 1.396767 2.408178 0.000000 2.864377 4.937810 5.127259 6.577162 7.014132 6.393682 7.273699 7.346161 4.291010 7.068199 2.806500 2.439865 2.426041 1.397022 1.399063 0.000000 7.993526 2.801076 2.878109 2.188589 1.107942 2.172642 3.485019 2.624727 3.073569 2.719827 4.387001 5.286183 5.081684 6.559992 6.405682 7.058014 0.000000 8.962541 3.426360 3.444653 2.200130 1.103688 2.173286 2.710039 2.899263 3.826032 2.880436 5.296252 6.207307 6.021399 7.550753 7.407316 8.090311 1.760044 0.000000 8.031023 2.054312 3.182198 2.840739 2.197847 1.113523 2.889261 4.309509 2.871121 2.194942 4.084068 5.224192 4.481598 6.407831 5.833721 6.685122 3.110723 2.539507 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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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 1.21258 0.79057 1.22035 1.10214 1.35195 0.40457 0.30476 0.54887 0.02383 0.01419 0.02075 1.13233 0.85931 0.94493 0.90068 1.02978 1.12701 1.28429 0.22289 0.30860 0.47228 1.15967 0.83034 0.87081 0.76303 0.96863 1.07810 0.90102 0.04545 0.16775 0.29809 1.17440 0.81400 0.73515 0.48290 0.77793 0.88503 0.88514 -0.00772 0.01716 0.00683 1.17425 0.81416 0.72218 0.64182 0.90960 0.86655 0.90661 0.24267 0.05406 0.16053 1.17445 0.81401 0.74700 0.53255 0.67687 0.92014 0.94910 0.00674 0.03835 0.14969 1.17423 0.81424 0.72809 0.68497 0.91957 0.93252 0.86988 0.22011 0.24776 0.14165 1.17424 0.81422 0.72815 0.68789 0.92400 0.88699 0.90906 0.21664 0.17921 0.21568 1.17446 0.81389 0.78782 0.30219 0.91960 0.81404 0.79833 -0.04133 0.15617 0.19444 1.17420 0.81426 0.72723 0.68942 0.92947 0.88739 0.91474 0.22246 0.16802 0.20851 1.17433 0.81380 0.75731 0.45713 0.89689 0.93364 0.79000 -0.05863 -0.24339 0.21845 1.17435 0.81391 0.75335 0.55294 0.90918 0.95928 0.75998 0.00422 0.19246 0.19669 1.17435 0.81399 0.75272 0.55155 0.93790 0.93752 0.75141 0.04089 0.14614 0.22939 1.17446 0.81396 0.74707 0.65758 0.89689 0.84028 0.82495 -0.00403 -0.02646 0.27607 1.17438 0.81411 0.75642 0.50612 0.92706 0.93583 0.76011 -0.02885 0.12593 0.24206 1.17437 0.81407 0.75712 0.50542 0.95404 0.90223 0.76927 0.17359 -0.06715 0.21576 0.51055 0.26325 0.51209 0.26862 0.51574 0.25275 0.51693 0.26036 0.51047 0.24642 0.51490 0.27142 0.51578 0.27931 0.51111 0.25267 0.51367 0.25855 0.51265 0.27120 0.51057 0.25787 0.51088 0.25248 0.50568 0.20581 0.51115 0.21507 0.51773 0.24568 0.51438 0.23373 3.6939 2.4025 -0.2991 4.4166 -95.6129 -102.3887 -106.7564 -5.5953 0.7690 -0.1957 5.9731 -0.8027 -5.1704 -5.5953 0.7690 -0.1957 120.5751 77.2426 -32.7274 28.6202 53.3245 -12.2627 40.8327 21.1384 -9.9739 -0.4837 -5209.9642 -1664.7870 -359.4752 -367.5562 157.3123 -268.9433 93.3147 151.8882 107.7215 -1134.2862 -995.1702 -355.5284 31.8283 51.0066 -83.4223 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.0491999999998 AuxInfo=1/0/N:10,7,8,15,13,16,12,5,6,11,14,9,4,1,3,2/E:(2,3)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,15.2/rA:32BrON2CCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s4;s2s5;s4;s4;s2s3;s6;s9;s11;s11;s1s12;s13;s14s15;s5;s5;s6;s7;s7;s7;s8;s8;s8;s10;s10;s10;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.623495 0.000000 5.526953 2.434331 0.000000 6.952060 2.934711 1.495384 0.000000 7.946008 2.480933 2.519908 1.557224 0.000000 7.877925 1.498952 2.872709 2.558234 1.537837 0.000000 7.521675 3.808480 2.460905 1.552129 2.572350 3.216916 0.000000 7.205674 4.211959 2.438999 1.547036 2.545032 3.894524 2.528928 0.000000 5.414175 1.417406 1.301977 2.439257 2.777776 2.468573 3.370936 3.553418 0.000000 9.023967 2.416278 4.300620 3.943240 2.576191 1.527112 4.625446 5.089274 3.710500 0.000000 4.250717 2.403246 2.440281 3.829604 4.246302 3.778171 4.656851 4.747578 1.491528 4.805556 0.000000 2.919180 3.716939 2.857194 4.349883 5.141838 4.963616 5.082301 4.953308 2.504221 6.116646 1.420805 0.000000 4.775756 2.753460 3.724351 4.978330 5.062526 4.239919 5.781493 5.997228 2.539634 4.902831 1.417930 2.456493 0.000000 1.969233 4.835255 4.259458 5.752671 6.491786 6.193230 6.442288 6.309751 3.789221 7.227573 2.433128 1.403178 2.806523 0.000000 4.245451 4.164952 4.889520 6.247927 6.442347 5.650596 7.012602 7.159462 3.827541 6.259582 2.449759 2.829499 1.411725 2.426396 0.000000 2.925891 5.045112 5.123091 6.591605 7.074265 6.510083 7.313702 7.310938 4.334345 7.318851 2.843091 2.463682 2.456863 1.411926 1.414122 0.000000 7.976416 2.744969 2.892184 2.189322 1.107657 2.161089 3.508891 2.647741 3.039919 2.770969 4.364921 5.237236 5.119093 6.531770 6.450269 7.079193 0.000000 8.967171 3.438352 3.464225 2.201542 1.106026 2.172052 2.722419 2.924278 3.833368 2.851923 5.315775 6.191772 6.106198 7.556399 7.499323 8.152999 1.787772 0.000000 8.084973 2.097160 3.153529 2.810519 2.184406 1.109150 2.897172 4.295389 2.861677 2.176106 4.105864 5.228320 4.572873 6.442790 5.943537 6.774358 3.087517 2.526398 0.000000 7.689598 3.522818 2.794478 2.214490 2.805963 2.898982 1.104831 3.507357 3.330323 4.264287 4.556588 5.159043 5.498774 6.456796 6.740789 7.171805 3.866690 2.959682 2.236085 0.000000 7.001679 4.445949 2.632878 2.186437 3.522453 4.136311 1.103540 2.793534 3.695708 5.609047 4.748764 4.872356 5.984024 6.168307 7.080457 7.176724 4.346740 3.775855 3.797551 1.782475 0.000000 8.545533 4.617519 3.426597 2.196592 2.874981 3.739297 1.105679 2.740416 4.346556 4.959205 5.698930 6.140797 6.799035 7.513219 8.065432 8.395043 3.779372 2.591404 3.424573 1.796009 1.794053 0.000000 8.295807 4.914993 3.417247 2.196367 2.798828 4.287153 2.799078 1.105843 4.472727 5.326252 5.761975 6.042999 6.959152 7.408253 8.174381 8.387849 2.926279 2.748283 4.635034 3.802328 3.198861 2.552394 0.000000 6.736001 4.849840 2.663752 2.184959 3.506389 4.712272 2.745416 1.103601 3.925747 6.024010 4.914619 4.816587 6.272040 6.111925 7.310619 7.259709 3.691275 3.904635 4.975328 3.783344 2.553388 3.037109 1.797198 0.000000 7.035663 4.220203 2.694253 2.195847 2.796520 4.104319 3.499556 1.104490 3.586649 5.128247 4.638997 4.839236 5.818911 6.125378 6.926329 7.075264 2.447634 3.337863 4.741522 4.372446 3.787265 3.778538 1.795864 1.785707 0.000000 9.978474 3.393772 4.974665 4.315772 2.866091 2.171653 4.786985 5.379233 4.588748 1.105147 5.794479 7.060116 5.969300 8.226646 7.335902 8.376247 3.162254 2.698425 2.524030 4.424844 5.850974 4.883460 5.395201 6.357118 5.526406 0.000000 9.036002 2.697560 4.523175 4.231330 2.816356 2.176406 5.202172 5.136805 3.908566 1.104045 4.905295 6.186736 4.959702 7.252279 6.263600 7.314981 2.555047 3.194297 3.096561 5.025976 6.153248 5.532112 5.392221 6.124898 4.942559 1.793944 0.000000 9.124658 2.624463 4.846216 4.729548 3.524838 2.176767 5.290756 5.995099 4.029500 1.103551 4.877864 6.267168 4.685227 7.242396 5.957160 7.141600 3.770490 3.861851 2.514704 4.747376 6.211517 5.724744 6.317336 6.858743 6.043861 1.791574 1.790326 0.000000 3.050623 4.065564 2.495105 3.901484 4.961887 5.081547 4.568097 4.277431 2.679071 6.377278 2.167060 1.093035 3.436667 2.193518 3.922260 3.463936 5.094878 5.947168 5.314600 4.836131 4.201559 5.581691 5.370689 3.955898 4.246145 7.224479 6.469259 6.684790 0.000000 5.868472 2.371948 4.045546 5.066702 4.830048 3.768658 5.863535 6.210557 2.749741 4.150833 2.171437 3.441516 1.092789 3.899248 2.184361 3.450406 4.892428 5.803025 4.128343 5.467243 6.247802 6.805790 7.070498 6.648890 6.045880 5.225227 4.228292 3.777608 4.328504 0.000000 5.096112 4.800951 5.858794 7.152591 7.189094 6.253097 7.909277 8.119951 4.713523 6.650275 3.442939 3.924701 2.177067 3.419081 1.095211 2.170278 7.172021 8.217503 6.540013 7.554550 8.042622 8.943504 9.104448 8.335269 7.861680 7.728010 6.630108 6.195173 5.017467 2.520831 0.000000 3.026727 6.111459 6.191836 7.668671 8.165147 7.584335 8.366965 8.343162 5.428003 8.344997 3.936834 3.451635 3.451224 2.183801 2.187768 1.093766 8.147044 9.245634 7.835120 8.217592 8.179863 9.453716 9.429503 8.242461 8.081382 9.412205 8.317973 8.113805 4.367889 4.360385 2.510677 0.000000 0.7435936 0.1804660 0.1506060 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= 190 190 190 190 190 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 8128 NPrTT= 40555 LenC2= 7546 LenP2D= 24898. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 193 RedAO= T EigKep= 8.68D-04 NBF= 193 NBsUse= 193 1.00D-06 EigRej= -1.00D+00 NBFU= 193 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= 190 190 190 190 190 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -647.158856137133 -647.236151042204 -0.077294905071 -647.417931740851 -0.181780698647 -646.801004067265 0.616927673586 -647.397491053566 -0.596486986301 -647.480148586592 -0.082657533026 -647.480351671236 -0.000203084644 -647.480463766789 -0.000112095553 -647.480475406864 -0.000011640075 -647.480476129301 -0.000000722436 -647.480476215276 -0.000000085975 -647.480476220654 -0.000000005379 -647.480476220984 -0.000000000330 -647.480476220988 -0.000000000003 -647.480476221000 -0.000000000012 -647.480476221 15 6.358976860551e+02 -3.608208179731e+03 1.271254596535e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=179030553. IVT= 132677 IEndB= 132677 NGot= 939524096 MDV= 764144139 LenX= 764144139 LenY= 764106449 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= 18721 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.45328656e+00 9.45212977e-01 -1.17660482e-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 35 8 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 -0.012042300 -0.015913016 0.002093802 -0.005044167 0.009730475 -0.002620042 -0.004763860 -0.018220809 0.004075780 0.001710646 0.004586631 -0.005752715 0.003709193 -0.005181934 -0.002654554 0.004483288 0.006829621 0.000568509 -0.003162231 -0.004631730 0.004228917 -0.003898404 -0.004906813 0.001320170 -0.004414055 0.003174469 -0.000797932 0.003462927 0.007235021 0.001240953 0.009299071 -0.005199589 0.000111519 0.002480430 -0.010741155 0.000921859 0.005820928 0.011676550 -0.001388221 0.004691309 0.001684649 -0.000249957 -0.002396409 0.007695710 -0.000788887 -0.012237581 0.003903535 -0.000081136 -0.003445594 0.001491909 0.000467125 0.001295044 0.001160582 0.002935912 0.004920378 0.000111482 -0.004131934 -0.001265259 0.006088354 0.003042272 -0.002666019 -0.002979274 0.000165977 0.007861571 -0.001118253 -0.002062890 0.008689339 0.000082677 -0.000045778 -0.001765127 -0.002168480 0.003467915 -0.002018048 0.003219459 -0.004812455 0.006667697 0.000489046 0.000996422 -0.001100983 -0.004061812 -0.003417374 -0.001166248 0.002361563 0.003371383 0.001071566 0.002703477 -0.000369454 -0.000324688 -0.001530445 0.000315649 -0.002015728 0.003063501 -0.000301553 -0.002436688 -0.000635402 0.000150720 0.018220809 0.004977617 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -647.486652939522 -647.486672393037 -0.000019453515 -647.486671858828 0.000000534209 -647.486672694490 -0.000000835661 -647.486672729678 -0.000000035189 -647.486672746616 -0.000000016938 -647.486672748495 -0.000000001879 -647.486672748612 -0.000000000117 -647.486672748603 0.000000000009 -647.486672749 9 6.353277727122e+02 -3.588152671217e+03 1.261575783249e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=179030553. IVT= 132677 IEndB= 132677 NGot= 939524096 MDV= 764144139 LenX= 764144139 LenY= 764106449 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= 18721 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 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 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-0.00231 0.00526 0.02467 0.09097 -0.01850 -0.05800 -0.01327 -0.00987 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 1.21400 0.78469 1.23287 1.07736 1.35056 0.43014 0.30223 0.55624 0.02462 0.01371 0.02199 1.13240 0.85927 0.94851 0.91095 1.01826 1.11525 1.27910 0.23073 0.31975 0.47101 1.15974 0.83028 0.87554 0.77958 0.96701 1.05741 0.89877 0.07198 0.15655 0.30215 1.17443 0.81399 0.73464 0.49263 0.77366 0.88100 0.87969 0.00664 0.02232 0.01069 1.17427 0.81416 0.72263 0.64262 0.90818 0.86199 0.90570 0.23795 0.05111 0.16287 1.17448 0.81401 0.74563 0.54188 0.66808 0.91532 0.94711 0.01128 0.03763 0.14379 1.17427 0.81426 0.72692 0.69336 0.91252 0.92614 0.86486 0.21578 0.24179 0.14238 1.17427 0.81424 0.72720 0.69507 0.91832 0.87973 0.90526 0.21387 0.17221 0.21231 1.17451 0.81390 0.78725 0.32562 0.91006 0.80762 0.79107 -0.04431 0.14563 0.19726 1.17422 0.81429 0.72591 0.69724 0.91944 0.88459 0.91668 0.20953 0.16568 0.21119 1.17437 0.81383 0.75589 0.47904 0.89013 0.92573 0.78615 -0.06460 -0.23665 0.22189 1.17437 0.81392 0.75458 0.56054 0.90663 0.95532 0.75573 -0.00629 0.18550 0.20024 1.17438 0.81402 0.75271 0.56178 0.92833 0.93492 0.74893 0.04920 0.14887 0.23251 1.17453 0.81397 0.74779 0.66803 0.89171 0.81261 0.81850 -0.00228 -0.00981 0.27116 1.17441 0.81414 0.75638 0.51695 0.91966 0.92815 0.75757 -0.01842 0.11680 0.24515 1.17441 0.81410 0.75754 0.52081 0.95044 0.89310 0.76521 0.16933 -0.06240 0.22125 0.51047 0.26404 0.51113 0.27538 0.51726 0.25992 0.51272 0.27177 0.50844 0.25040 0.51035 0.28234 0.51075 0.28882 0.50913 0.25799 0.51058 0.26602 0.50827 0.27875 0.50840 0.26452 0.50851 0.25552 0.50591 0.20002 0.51164 0.21822 0.51492 0.25175 0.51233 0.23587 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 Br O 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 -0.008411 -0.285222 -0.099000 0.210302 -0.481474 0.000801 -0.712269 -0.712495 0.091385 -0.718775 0.254239 -0.300531 -0.345652 -0.186202 -0.210786 -0.203770 0.225495 0.213497 0.222818 0.215507 0.241163 0.207308 0.200429 0.232876 0.223400 0.212978 0.227077 0.235972 0.294065 0.270146 0.233327 0.251801 0.00000 1.51259990e+00 9.69407650e-01 -1.26447951e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8446 2.4640 -0.3214 4.5778 -95.1044 -102.7879 -107.5125 -6.0740 0.8423 0.2502 6.6972 -0.9863 -5.7109 -6.0740 0.8423 0.2502 121.8051 82.1421 -33.4482 31.4273 60.1762 -12.6604 41.2350 22.8681 -9.1719 -0.3472 -5242.3650 -1741.5915 -364.8426 -425.7028 168.0047 -320.4615 105.0834 162.0913 119.8713 -1158.8182 -1011.1146 -371.1883 37.8077 56.8336 -100.3135 0 -647.4866727 7.639E-9 4.16E-5 4.9791763,-0.7332946,-4.2458817,-4.5158485,0.6262163,0.18604 C01 [X(C13H16Br1N1O1)] 1.5125999 0.9694077 -0.126448 @ 0.000029838 0.000029394 -0.000005133 0.000083186 0.000062931 -0.000022807 0.000137218 0.000017797 0.000007732 -0.000196445 -0.000086391 0.000036223 0.000069951 0.000078679 -0.000059698 -0.000075437 -0.000017576 0.000027146 -0.000029131 0.000032189 -0.000051253 0.000000683 0.000015940 -0.000011123 -0.000007787 -0.000069466 0.000043107 0.000013008 0.000017096 0.000005631 -0.000026578 -0.000071691 -0.000002250 0.000092292 0.000086788 -0.000012760 0.000006898 0.000049581 -0.000013703 -0.000109282 -0.000092238 0.000013503 0.000009550 -0.000000265 0.000008038 0.000035955 0.000003911 -0.000003125 -0.000001315 -0.000011694 -0.000008629 -0.000009545 -0.000004747 0.000022707 0.000008223 -0.000012742 0.000019814 -0.000001343 0.000030918 0.000016107 -0.000000470 -0.000016127 0.000015411 0.000014464 -0.000006212 -0.000011665 0.000009688 -0.000007021 -0.000007591 0.000003275 -0.000020709 -0.000003572 -0.000002125 0.000002199 -0.000015365 -0.000002862 -0.000015187 0.000005771 -0.000014851 0.000000609 -0.000011533 -0.000003667 0.000009693 0.000009159 -0.000017905 -0.000012957 -0.000000754 0.000001618 -0.000002798 0.000005402 -0.000007469 0.000002379 0.000003823 -0.000009637 0.000007716 0.000001389 266.0491999999998 AuxInfo=1/0/N:10,7,8,15,13,16,12,5,6,11,14,9,4,1,3,2/E:(2,3)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,15.2/rA:32BrON2CCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s4;s2s5;s4;s4;s2s3;s6;s9;s11;s11;s1s12;s13;s14s15;s5;s5;s6;s7;s7;s7;s8;s8;s8;s10;s10;s10;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000293709 EM64L-G09RevD.01 23-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C13H16BrNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.0491999999998 0 1 AuxInfo=1/0/N:10,7,8,15,13,16,12,5,6,11,14,9,4,1,3,2/E:(2,3)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,15.2/rA:32BrON2CCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s4;s2s5;s4;s4;s2s3;s6;s9;s11;s11;s1s12;s13;s14s15;s5;s5;s6;s7;s7;s7;s8;s8;s8;s10;s10;s10;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16757.inp" -scrdir="/scratch/" chk=000293709-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 000293709 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 79 16 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 78.9183361 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000138 0.000047 0.021050 0.007414 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.099688e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1043.7624443223 193 443 193 58 58 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 32 32 32 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 0 266.0491999999998 AuxInfo=1/0/N:10,7,8,15,13,16,12,5,6,11,14,9,4,1,3,2/E:(2,3)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,15.2/rA:32BrON2CCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s4;s2s5;s4;s4;s2s3;s6;s9;s11;s11;s1s12;s13;s14s15;s5;s5;s6;s7;s7;s7;s8;s8;s8;s10;s10;s10;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.623494 0.000000 5.526953 2.434330 0.000000 6.952060 2.934711 1.495385 0.000000 7.946009 2.480933 2.519908 1.557224 0.000000 7.877926 1.498953 2.872709 2.558234 1.537837 0.000000 7.521675 3.808480 2.460905 1.552129 2.572350 3.216916 0.000000 7.205675 4.211959 2.439000 1.547037 2.545032 3.894525 2.528929 0.000000 5.414176 1.417405 1.301977 2.439257 2.777775 2.468573 3.370935 3.553419 0.000000 9.023968 2.416279 4.300621 3.943240 2.576192 1.527112 4.625446 5.089275 3.710500 0.000000 4.250717 2.403246 2.440281 3.829604 4.246302 3.778172 4.656851 4.747579 1.491529 4.805557 0.000000 2.919180 3.716939 2.857194 4.349884 5.141839 4.963617 5.082301 4.953309 2.504222 6.116647 1.420805 0.000000 4.775756 2.753459 3.724350 4.978329 5.062526 4.239919 5.781493 5.997228 2.539633 4.902831 1.417929 2.456493 0.000000 1.969233 4.835254 4.259457 5.752670 6.491786 6.193230 6.442288 6.309751 3.789221 7.227573 2.433127 1.403177 2.806523 0.000000 4.245452 4.164951 4.889519 6.247926 6.442346 5.650596 7.012601 7.159462 3.827541 6.259582 2.449759 2.829499 1.411725 2.426397 0.000000 2.925891 5.045111 5.123090 6.591605 7.074265 6.510083 7.313702 7.310938 4.334345 7.318851 2.843091 2.463682 2.456863 1.411926 1.414122 0.000000 7.976416 2.744969 2.892183 2.189321 1.107657 2.161089 3.508891 2.647741 3.039918 2.770970 4.364921 5.237236 5.119092 6.531770 6.450268 7.079193 0.000000 8.967171 3.438353 3.464226 2.201542 1.106026 2.172052 2.722419 2.924279 3.833368 2.851923 5.315776 6.191773 6.106197 7.556399 7.499323 8.153000 1.787772 0.000000 8.084974 2.097161 3.153529 2.810519 2.184406 1.109150 2.897171 4.295389 2.861677 2.176106 4.105865 5.228321 4.572873 6.442791 5.943537 6.774359 3.087518 2.526398 0.000000 7.689598 3.522819 2.794479 2.214490 2.805963 2.898983 1.104831 3.507358 3.330323 4.264287 4.556588 5.159043 5.498773 6.456796 6.740789 7.171805 3.866690 2.959683 2.236085 0.000000 7.001679 4.445949 2.632878 2.186438 3.522453 4.136311 1.103540 2.793535 3.695708 5.609048 4.748764 4.872356 5.984023 6.168306 7.080456 7.176723 4.346740 3.775855 3.797551 1.782475 0.000000 8.545533 4.617518 3.426597 2.196592 2.874980 3.739296 1.105679 2.740417 4.346555 4.959205 5.698930 6.140797 6.799033 7.513218 8.065431 8.395042 3.779371 2.591404 3.424572 1.796008 1.794053 0.000000 8.295808 4.914993 3.417248 2.196367 2.798827 4.287152 2.799078 1.105843 4.472727 5.326252 5.761976 6.043000 6.959152 7.408253 8.174380 8.387849 2.926278 2.748283 4.635034 3.802328 3.198862 2.552394 0.000000 6.736001 4.849840 2.663752 2.184960 3.506389 4.712272 2.745416 1.103600 3.925748 6.024010 4.914619 4.816588 6.272039 6.111925 7.310619 7.259709 3.691274 3.904635 4.975328 3.783344 2.553388 3.037109 1.797198 0.000000 7.035663 4.220202 2.694253 2.195848 2.796520 4.104320 3.499556 1.104490 3.586649 5.128248 4.638997 4.839236 5.818910 6.125377 6.926328 7.075264 2.447634 3.337864 4.741522 4.372447 3.787265 3.778538 1.795864 1.785707 0.000000 9.978474 3.393772 4.974665 4.315771 2.866091 2.171652 4.786985 5.379233 4.588747 1.105146 5.794480 7.060116 5.969299 8.226646 7.335901 8.376247 3.162255 2.698425 2.524030 4.424843 5.850974 4.883460 5.395201 6.357117 5.526406 0.000000 9.036003 2.697561 4.523175 4.231330 2.816356 2.176406 5.202172 5.136806 3.908565 1.104045 4.905296 6.186737 4.959703 7.252279 6.263600 7.314982 2.555047 3.194297 3.096562 5.025976 6.153249 5.532111 5.392220 6.124898 4.942559 1.793944 0.000000 9.124658 2.624463 4.846216 4.729548 3.524838 2.176767 5.290755 5.995099 4.029499 1.103551 4.877865 6.267168 4.685226 7.242396 5.957159 7.141600 3.770490 3.861851 2.514704 4.747376 6.211517 5.724744 6.317335 6.858742 6.043861 1.791574 1.790326 0.000000 3.050623 4.065564 2.495104 3.901485 4.961887 5.081547 4.568097 4.277432 2.679072 6.377278 2.167060 1.093035 3.436667 2.193518 3.922259 3.463935 5.094878 5.947168 5.314600 4.836132 4.201558 5.581691 5.370689 3.955898 4.246145 7.224479 6.469260 6.684790 0.000000 5.868473 2.371948 4.045546 5.066702 4.830048 3.768658 5.863535 6.210558 2.749741 4.150833 2.171437 3.441516 1.092789 3.899248 2.184360 3.450406 4.892428 5.803025 4.128344 5.467243 6.247802 6.805790 7.070498 6.648890 6.045880 5.225227 4.228292 3.777608 4.328504 0.000000 5.096112 4.800950 5.858793 7.152591 7.189093 6.253097 7.909277 8.119951 4.713523 6.650275 3.442939 3.924701 2.177067 3.419081 1.095211 2.170278 7.172020 8.217503 6.540014 7.554550 8.042621 8.943503 9.104448 8.335269 7.861680 7.728010 6.630108 6.195173 5.017466 2.520831 0.000000 3.026727 6.111458 6.191835 7.668671 8.165147 7.584335 8.366965 8.343163 5.428004 8.344997 3.936834 3.451634 3.451224 2.183801 2.187768 1.093765 8.147044 9.245633 7.835120 8.217592 8.179862 9.453715 9.429503 8.242461 8.081381 9.412205 8.317973 8.113804 4.367889 4.360385 2.510677 0.000000 C13H16BrNO 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 0 266.0491999999998 AuxInfo=1/0/N:10,7,8,15,13,16,12,5,6,11,14,9,4,1,3,2/E:(2,3)/CRV:4.3,5.3,6.3,7.3,10.3,11.3,12.3,15.2/rA:32BrON2CCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;s3;s4;s2s5;s4;s4;s2s3;s6;s9;s11;s11;s1s12;s13;s14s15;s5;s5;s6;s7;s7;s7;s8;s8;s8;s10;s10;s10;s12;s13;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7435936 0.1804660 0.1506060 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= 8128 NPrTT= 40555 LenC2= 7546 LenP2D= 24898. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 193 RedAO= T EigKep= 8.68D-04 NBF= 193 NBsUse= 193 1.00D-06 EigRej= -1.00D+00 NBFU= 193 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= 190 190 190 190 190 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -647.180126014230 -647.247037274118 -0.066911259888 -647.418142228644 -0.171104954526 -646.695712426666 0.722429801978 -647.387290642672 -0.691578216007 -647.486084569699 -0.098793927027 -647.486506062559 -0.000421492860 -647.486651378233 -0.000145315674 -647.486668337854 -0.000016959620 -647.486669356238 -0.000001018384 -647.486669456682 -0.000000100445 -647.486669464490 -0.000000007808 -647.486669464953 -0.000000000462 -647.486669464995 -0.000000000043 -647.486669465019 -0.000000000024 -647.486669465 15 6.353278043820e+02 -3.588152448483e+03 1.261575530314e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=179030873. IVT= 132997 IEndB= 132997 NGot= 939524096 MDV= 764143819 LenX= 764143819 LenY= 764106129 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= 18721 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523579 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=178907487. 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= 18721 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 98 vectors produced by pass 0 Test12= 7.91D-15 1.01D-09 XBig12= 3.56D+02 8.97D+00. AX will form 98 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 7.91D-15 1.01D-09 XBig12= 1.57D+02 2.34D+00. 96 vectors produced by pass 2 Test12= 7.91D-15 1.01D-09 XBig12= 5.02D-01 1.64D-01. 96 vectors produced by pass 3 Test12= 7.91D-15 1.01D-09 XBig12= 3.10D-04 2.15D-03. 59 vectors produced by pass 4 Test12= 7.91D-15 1.01D-09 XBig12= 3.54D-08 2.14D-05. 5 vectors produced by pass 5 Test12= 7.91D-15 1.01D-09 XBig12= 5.42D-12 2.91D-07. 2 vectors produced by pass 6 Test12= 7.91D-15 1.01D-09 XBig12= 1.48D-15 3.25D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 452 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 170.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.100 -0.312 184.921 1.427 0.681 93.911 365.229 0.992 363.165 4.346 1.148 148.571 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2065.800S 2018-04-23T13:24:10.000+02:00 -18.79490 -13.98578 -9.99252 -9.96962 -9.96113 -9.94953 -9.92870 -9.92125 -9.91769 -9.91526 -9.91230 -9.90745 -9.89912 -9.88991 -9.88462 -0.97544 -0.83740 -0.79897 -0.75789 -0.74016 -0.69899 -0.68925 -0.66874 -0.63266 -0.62255 -0.59799 -0.55828 -0.54635 -0.52472 -0.48637 -0.46957 -0.45113 -0.42931 -0.41487 -0.41303 -0.40276 -0.39335 -0.38638 -0.37731 -0.37220 -0.35912 -0.35601 -0.34930 -0.34151 -0.33638 -0.32866 -0.32001 -0.31814 -0.31229 -0.30373 -0.29393 -0.28807 -0.27021 -0.24930 -0.24045 -0.21720 -0.21397 -0.20646 -0.07450 -0.04481 -0.04271 0.00905 0.04658 0.05300 0.05749 0.06177 0.07668 0.08349 0.09688 0.10292 0.10637 0.11303 0.11941 0.12203 0.13312 0.13577 0.14143 0.14593 0.15123 0.16153 0.16726 0.17416 0.18194 0.18791 0.18939 0.19553 0.20016 0.20579 0.21186 0.21605 0.22001 0.23367 0.24312 0.25688 0.26034 0.26931 0.28030 0.28118 0.28995 0.29836 0.31170 0.31379 0.31844 0.32897 0.33956 0.34483 0.34864 0.35339 0.35894 0.36413 0.37224 0.38421 0.38631 0.38715 0.38960 0.40337 0.40588 0.41118 0.41691 0.42231 0.42870 0.44271 0.45560 0.46121 0.48137 0.48652 0.49398 0.50680 0.50991 0.53333 0.55073 0.57751 0.58989 0.60230 0.61173 0.62783 0.65622 0.67182 0.69216 0.71448 0.75084 0.76616 0.78509 0.82508 0.85367 0.88089 0.89865 0.91069 0.94077 0.94808 0.95782 0.95879 0.98563 0.99719 1.02035 1.02630 1.05517 1.06718 1.07466 1.08493 1.10011 1.12019 1.13299 1.13978 1.15302 1.17259 1.20811 1.23760 1.25870 1.26804 1.27975 1.29301 1.37209 1.38829 1.46070 1.56509 1.79595 7.54896 22.28494 22.47932 22.50077 22.53667 22.55957 22.61124 22.62483 22.63805 22.64566 22.66065 22.68440 22.69229 22.77420 31.58678 41.55896 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 Br O 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 -0.008433 -0.285194 -0.098939 0.210474 -0.481575 0.000904 -0.712376 -0.712535 0.091203 -0.718796 0.254246 -0.300484 -0.345699 -0.186163 -0.210813 -0.203763 0.225506 0.213503 0.222798 0.215521 0.241170 0.207310 0.200429 0.232877 0.223409 0.212981 0.227092 0.235975 0.294076 0.270155 0.233342 0.251799 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 O N C C C C C C C C C C C C C -0.008433 -0.285194 -0.098939 0.210474 -0.042566 0.223702 -0.048375 -0.055820 0.091203 -0.042748 0.254246 -0.006408 -0.075544 -0.186163 0.022530 0.048036 0.00000 1.71288993e+00 5.52907549e-01 6.34137285e-02 2.33099665e+02 -3.11988990e-01 1.84920563e+02 1.42686944e+00 6.80636509e-01 9.39106558e+01 -9.6474 -3.1519 -0.0002 0.0002 0.0004 1.7006 23.7463 64.1193 70.1618 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.7114 64.0911 70.1602 87.2229 135.6428 157.3238 170.9526 186.1981 195.5074 205.9802 227.0785 250.0214 280.5157 294.3098 313.3300 338.1607 366.0306 415.9553 444.9557 453.4763 482.0650 487.5515 511.3532 533.8583 637.8699 664.5710 679.3011 702.7003 774.8580 798.2944 802.2543 826.5076 880.5403 902.0067 924.5271 925.4317 933.5811 941.3700 971.8970 981.7843 990.8098 994.0105 1033.9809 1037.9360 1064.0938 1083.4690 1089.7547 1142.4196 1169.0788 1175.9305 1191.0130 1222.7397 1238.6851 1262.8628 1282.1231 1293.2232 1330.9335 1360.4057 1371.6258 1377.8120 1388.7586 1393.0225 1412.7266 1440.5948 1453.4095 1456.0066 1461.4072 1464.6663 1469.1668 1476.1706 1483.6910 1566.3631 1598.8524 1609.5456 2979.5559 2981.8340 2984.8293 2990.8851 2992.5683 3054.3781 3076.5090 3082.6414 3089.8789 3091.0613 3096.1504 3098.5887 3142.7514 3170.8547 3175.7570 3184.1534 4.5681 3.9198 5.3551 4.4693 2.5521 4.6659 5.2004 1.2060 1.9851 1.2770 1.2607 2.3960 3.8250 3.5340 2.6523 3.2113 3.9885 3.0950 3.6910 3.4686 2.7183 3.4274 3.5271 4.9039 6.4462 5.2849 6.5931 2.5424 3.8691 1.8597 2.7534 3.6492 2.3397 2.3041 1.3824 1.6809 1.6265 1.4486 1.7308 5.6763 1.3445 1.2851 4.7095 1.8248 1.8872 2.1567 1.5520 1.8502 1.8824 1.2083 2.6598 2.8778 1.9398 1.8421 1.5038 1.5108 1.3377 1.5725 1.2172 8.9155 1.2249 1.2540 2.8815 1.0813 1.0570 2.4997 1.0474 1.0506 1.0608 1.0512 1.0549 7.0188 7.6026 9.7470 1.0408 1.0519 1.0544 1.0494 1.0528 1.1026 1.1001 1.0995 1.0994 1.0996 1.0993 1.1005 1.0879 1.0939 1.0924 1.0968 0.0015 0.0095 0.0155 0.0200 0.0277 0.0680 0.0895 0.0246 0.0447 0.0319 0.0383 0.0882 0.1773 0.1804 0.1534 0.2164 0.3148 0.3155 0.4306 0.4203 0.3722 0.4800 0.5434 0.8235 1.5453 1.3752 1.7925 0.7397 1.3687 0.6983 1.0441 1.4687 1.0688 1.1045 0.6962 0.8482 0.8352 0.7563 0.9632 3.2236 0.7777 0.7481 2.9665 1.1582 1.2590 1.4917 1.0859 1.4228 1.5158 0.9844 2.2230 2.5350 1.7536 1.7309 1.4564 1.4887 1.3962 1.7147 1.3493 9.9718 1.3919 1.4337 3.3883 1.3221 1.3155 3.1222 1.3179 1.3279 1.3491 1.3496 1.3683 10.1461 11.4507 14.8774 5.4438 5.5107 5.5347 5.5306 5.5551 6.0608 6.1350 6.1558 6.1844 6.1902 6.2086 6.2254 6.3307 6.4802 6.4914 6.5521 0.0259 2.2837 0.9289 0.4891 0.0641 0.0526 0.6850 0.0657 0.1164 0.2533 0.2681 0.0803 1.2229 1.7051 1.3895 1.3493 0.9612 2.5528 6.4237 1.6177 2.7638 2.6877 4.0965 6.5233 3.9637 0.3239 42.0075 41.9076 11.5180 29.2546 17.2731 46.4916 27.0276 9.1773 0.0721 1.4147 1.2881 13.2097 5.2249 0.6552 0.5001 2.6797 98.5856 2.1654 33.3552 11.4762 4.0092 35.9590 91.5972 2.2827 51.4802 7.8551 158.8189 49.7201 20.0646 19.7779 4.7004 13.3030 18.4360 0.0248 11.1633 22.6311 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