Gaussian 09 GINC-KIMIK2019 CBGUSER 000267157 EM64L-G09RevD.01 2-Mar-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 310.0586999999998 0 1 AuxInfo=1/0/N:14,19,17,18,15,16,7,8,10,13,6,11,9,12,1,5,2,3,4/E:(3,4)(5,6)(7,8)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,13.3,17.1,18.1,19.1/rA:35BrO1O1O1NCCCC3CCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3s4;;s6;s6s7;s2s6;s9;s10;s1s5s11;s11;s12;s13;s13;s15;s16;s17s18;s6;s7;s7;s8;s8;s10;s10;s11;s14;s14;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6186.inp" -scrdir="/scratch/" chk=000267157.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 000267157 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 79 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 4 5 6 6 6 6 7 7 7 8 8 9 10 10 10 11 11 11 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 12 9 5 5 12 7 8 9 20 8 21 22 23 24 10 11 25 26 12 13 27 14 15 16 28 29 30 17 31 18 32 19 33 19 34 35 1.962 1.2084 1.2178 1.2181 1.5398 1.5276 1.5264 1.4994 1.0961 1.5062 1.0882 1.0912 1.0936 1.0876 1.5237 1.5377 1.112 1.1077 1.5439 1.5153 1.137 1.5062 1.4039 1.4021 1.0989 1.1028 1.1064 1.3972 1.0911 1.3978 1.0883 1.3986 1.0895 1.398 1.0887 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 3 3 4 7 7 8 8 9 6 6 8 8 21 6 6 7 7 23 2 2 6 9 9 9 11 11 25 10 10 10 12 12 13 1 1 1 5 5 11 11 11 15 12 12 12 28 28 29 13 13 17 13 13 18 15 15 19 16 16 19 17 17 18 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 4 12 12 9 20 9 20 20 21 22 21 22 22 23 24 23 24 24 6 10 10 11 25 26 25 26 26 12 13 27 13 27 27 5 11 14 11 14 14 15 16 16 28 29 30 29 30 30 17 31 31 18 32 32 19 33 33 19 34 34 18 35 35 125.2395 117.4248 117.3235 118.2057 118.0409 118.5876 117.9059 114.2309 118.7779 118.9571 120.2726 119.3109 110.9258 118.2031 119.0586 119.2161 120.4637 111.1089 123.3808 122.3352 114.2758 111.1887 107.389 110.3549 110.4489 111.1567 106.1139 111.5209 112.9071 106.0467 109.642 108.1668 108.3444 91.0408 111.3894 111.8949 112.1327 111.5874 116.138 118.6834 121.842 119.4746 112.2883 111.137 112.2851 107.542 106.5628 106.6954 120.1489 120.173 119.6773 120.1888 120.32 119.4899 120.2122 119.7736 120.014 120.2 119.8453 119.9546 119.7738 120.0886 120.1374 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 4 9 9 20 20 9 9 20 20 7 7 8 8 20 20 21 21 22 22 2 2 2 6 6 6 9 9 9 25 25 25 26 26 26 10 10 10 13 13 13 27 27 27 10 10 12 12 27 27 1 1 1 5 5 5 11 11 11 11 11 16 16 11 11 15 15 13 13 31 31 13 13 32 32 15 15 33 33 16 16 34 34 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 12 12 12 12 12 12 7 7 7 7 8 8 8 8 9 9 9 9 9 9 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 1 11 14 1 11 14 21 22 21 22 23 24 23 24 2 10 2 10 2 10 23 24 23 24 11 25 26 11 25 26 12 13 27 12 13 27 12 13 27 1 5 14 1 5 14 1 5 14 15 16 15 16 15 16 28 29 30 28 29 30 28 29 30 17 31 17 31 18 32 18 32 19 33 19 33 19 34 19 34 18 35 18 35 17 35 17 35 -90.5854 155.7632 23.512 90.6148 -23.0366 -155.2877 141.373 1.0527 -3.0483 -143.3687 -1.9166 -141.8662 142.9187 2.969 57.7964 -123.2225 -10.4032 168.5779 -156.4765 22.5046 -144.1686 -0.2998 -0.849 143.0198 -20.0009 100.9329 -143.828 161.006 -78.0601 37.179 164.9185 -71.1019 47.3921 45.7995 169.7791 -71.7269 -71.7119 52.2678 170.7617 -170.2471 -69.856 60.0864 63.9499 164.341 -65.7165 -54.0079 46.3832 176.3257 138.3305 -41.6198 -96.663 83.3867 21.1842 -158.7661 176.3742 -63.1146 56.3122 76.0002 -163.4886 -44.0618 -54.2023 66.3088 -174.2643 179.5806 -0.743 -0.468 179.2084 -179.6455 0.7711 0.4046 -179.1788 0.181 -179.9701 -179.497 0.3519 -0.0539 -179.9798 179.533 -0.3929 0.1723 -179.9973 -179.6762 0.1542 -0.236 179.9337 179.6899 -0.1405 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 196 210 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10585 NPrTT= 53407 LenC2= 9691 LenP2D= 31663. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 223 RedAO= T EigKep= 9.13D-04 NBF= 223 NBsUse= 223 1.00D-06 EigRej= -1.00D+00 NBFU= 223 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00167 0.00206 0.00315 0.00490 0.00591 0.00636 0.00799 0.01618 0.01752 0.02058 0.02078 0.02090 0.02112 0.02114 0.02115 0.02118 0.02120 0.02231 0.02842 0.03010 0.03068 0.03513 0.03664 0.04002 0.04331 0.04439 0.05084 0.05407 0.05623 0.05811 0.05856 0.06277 0.06740 0.09077 0.09461 0.09860 0.10398 0.10826 0.12928 0.15445 0.15884 0.15995 0.16000 0.16000 0.16000 0.16002 0.16014 0.16134 0.16461 0.16879 0.17074 0.18512 0.19297 0.20790 0.21709 0.21999 0.22019 0.22372 0.23582 0.24206 0.24983 0.25079 0.25222 0.25442 0.26226 0.27177 0.27948 0.28787 0.29470 0.29988 0.30135 0.30490 0.31671 0.32462 0.32566 0.32821 0.32960 0.33538 0.33872 0.34082 0.34326 0.34394 0.34669 0.34711 0.34881 0.34967 0.34994 0.35048 0.35087 0.35537 0.41638 0.41871 0.45456 0.45660 0.45947 0.46008 0.74271 0.96472 0.99361 RFO step: Lambda=-1.54098381D-07. 1 2 3 0.00170700 0.00000153 0.00000000 0.00000131 0.00000066 0.00000066 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 3.87800 2.38594 2.42599 2.42224 3.00314 2.94028 2.93599 2.82078 2.06799 2.86092 2.06585 2.06630 2.06617 2.06581 2.90716 2.93579 2.09754 2.08997 2.94015 2.89755 2.08707 2.87833 2.67858 2.68210 2.08897 2.08008 2.07765 2.66745 2.06971 2.66939 2.07252 2.67166 2.07024 2.67085 2.07081 2.07050 2.18005 2.05122 2.05182 2.05122 2.04437 2.05414 2.04755 2.03105 2.03817 2.01192 2.08104 2.04894 2.02323 2.01092 2.03835 2.04773 2.08087 2.02364 2.12877 2.12975 2.02439 1.95384 1.84903 1.89582 1.95126 1.95762 1.84995 1.92650 1.95470 1.85843 1.97644 1.85974 1.88096 1.78607 1.91762 1.88208 1.87957 1.91486 2.06359 2.07936 2.13709 2.06651 1.92847 1.89891 1.93803 1.90750 1.88560 1.90505 2.11066 2.08046 2.09203 2.10940 2.10138 2.07234 2.09752 2.08979 2.09584 2.09734 2.09041 2.09543 2.08484 2.09945 2.09887 -1.83169 2.43069 0.16307 1.32400 -0.69679 -2.96441 2.49147 0.02635 -0.05824 -2.52335 -0.03116 -2.49588 2.52902 0.06430 0.61652 -2.54924 -0.54684 2.57059 -3.11247 0.00495 -2.59466 -0.00140 0.00033 2.59359 -0.18473 1.94641 -2.35593 2.98105 -1.17099 0.80985 2.79021 -1.27358 0.77835 0.71866 2.93806 -1.29319 -1.35662 0.86277 2.91470 -3.00036 -1.06803 1.11313 1.07553 3.00785 -1.09418 -0.98933 0.94300 3.12415 2.25623 -0.86229 -1.83468 1.32999 0.21783 -2.90069 3.08758 -1.10144 0.99557 1.15531 -3.03371 -0.93671 -1.00845 1.08572 -3.10046 -3.13455 -0.00254 -0.01509 3.11692 3.13301 0.00407 0.01433 -3.11461 0.00530 3.13854 -3.12665 0.00660 -0.00377 -3.14147 3.12537 -0.01233 0.00558 3.13924 -3.12764 0.00602 -0.00632 -3.13999 3.13137 -0.00230 -0.00003 -0.00011 -0.00013 0.00000 0.00003 0.00001 -0.00003 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00000 0.00002 -0.00004 0.00002 -0.00005 -0.00006 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00001 0.00000 -0.00006 0.00002 0.00005 -0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00004 -0.00004 0.00001 0.00004 -0.00006 0.00002 -0.00003 0.00002 -0.00001 0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00004 0.00004 0.00003 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00002 -0.00002 0.00003 0.00003 0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00015 -0.00005 -0.00003 0.00000 0.00002 -0.00009 -0.00015 0.00004 0.00000 0.00014 -0.00001 -0.00002 -0.00001 -0.00004 -0.00004 -0.00012 -0.00001 0.00001 -0.00019 0.00001 0.00005 0.00000 0.00001 -0.00005 -0.00003 0.00002 -0.00001 -0.00004 -0.00002 -0.00003 -0.00001 -0.00003 -0.00001 -0.00003 -0.00002 -0.00002 -0.00006 0.00008 -0.00002 -0.00002 -0.00004 0.00007 0.00003 -0.00007 0.00003 -0.00004 0.00005 0.00011 -0.00007 -0.00005 -0.00002 -0.00003 -0.00008 0.00013 0.00007 -0.00004 -0.00004 -0.00001 0.00008 -0.00006 -0.00008 -0.00007 0.00015 -0.00002 -0.00005 0.00000 -0.00007 0.00007 0.00009 -0.00017 0.00012 0.00007 0.00012 -0.00012 -0.00005 0.00003 -0.00005 0.00001 -0.00018 0.00004 -0.00012 -0.00002 0.00015 0.00014 0.00000 0.00003 -0.00003 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00098 0.00088 0.00094 0.00107 0.00096 0.00102 -0.00016 -0.00001 0.00007 0.00022 0.00000 -0.00012 0.00005 -0.00007 0.00039 0.00076 0.00026 0.00062 0.00018 0.00054 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0.00016 0.00004 -0.00001 -0.00013 0.00014 0.00000 0.00003 -0.00011 -0.00005 -0.00007 0.00007 0.00006 -0.00009 -0.00008 0.00005 0.00006 -0.00017 -0.00014 -0.00011 0.00004 0.00026 -0.00020 -0.00006 0.00007 0.00000 0.00009 0.00000 0.00000 -0.00001 -0.00004 -0.00002 -0.00004 -0.00005 0.00005 -0.00024 0.00012 -0.00012 -0.00001 0.00002 -0.00004 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00002 0.00003 0.00000 -0.00003 0.00001 0.00000 -0.00012 0.00015 -0.00003 0.00021 0.00017 -0.00004 -0.00002 -0.00022 0.00015 0.00010 0.00006 -0.00004 -0.00016 0.00004 -0.00004 -0.00011 -0.00025 0.00028 0.00000 0.00004 -0.00003 0.00005 0.00014 -0.00017 0.00015 -0.00025 0.00009 0.00014 -0.00030 0.00003 0.00004 0.00014 -0.00003 -0.00052 0.00018 -0.00007 0.00047 -0.00028 0.00012 0.00006 -0.00011 0.00004 -0.00026 0.00011 -0.00013 -0.00001 0.00021 0.00009 -0.00004 0.00004 0.00000 -0.00002 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00246 0.00231 0.00201 0.00192 0.00177 0.00147 0.00011 0.00003 -0.00009 -0.00017 0.00049 0.00000 -0.00007 -0.00056 -0.00065 -0.00038 -0.00081 -0.00054 -0.00033 -0.00006 0.00023 0.00014 -0.00008 -0.00016 0.00111 0.00142 0.00151 0.00084 0.00115 0.00124 -0.00130 -0.00138 -0.00155 -0.00163 -0.00170 -0.00187 -0.00167 -0.00175 -0.00192 0.00125 0.00097 0.00109 0.00151 0.00123 0.00135 0.00143 0.00115 0.00127 -0.00042 -0.00028 -0.00045 -0.00030 -0.00028 -0.00013 0.00063 0.00052 0.00063 0.00141 0.00130 0.00141 0.00091 0.00080 0.00091 -0.00003 0.00004 -0.00017 -0.00010 -0.00004 0.00003 0.00011 0.00018 0.00010 0.00002 0.00004 -0.00005 0.00001 -0.00005 -0.00005 -0.00012 0.00002 -0.00002 0.00010 0.00006 -0.00008 -0.00004 -0.00001 0.00003 3.87783 2.38580 2.42587 2.42228 3.00340 2.94008 2.93593 2.82085 2.06799 2.86102 2.06585 2.06629 2.06617 2.06577 2.90714 2.93575 2.09748 2.09002 2.93992 2.89768 2.08695 2.87832 2.67860 2.68206 2.08897 2.08007 2.07764 2.66745 2.06969 2.66939 2.07254 2.67169 2.07024 2.67082 2.07081 2.07050 2.17993 2.05137 2.05179 2.05143 2.04453 2.05411 2.04753 2.03083 2.03832 2.01203 2.08110 2.04891 2.02307 2.01096 2.03832 2.04761 2.08062 2.02392 2.12877 2.12979 2.02436 1.95389 1.84917 1.89564 1.95141 1.95738 1.85004 1.92664 1.95440 1.85846 1.97647 1.85988 1.88094 1.78555 1.91781 1.88200 1.88004 1.91458 2.06371 2.07942 2.13698 2.06655 1.92821 1.89902 1.93790 1.90748 1.88580 1.90514 2.11062 2.08051 2.09203 2.10938 2.10141 2.07233 2.09753 2.08978 2.09584 2.09735 2.09039 2.09544 2.08484 2.09946 2.09886 -1.82923 2.43300 0.16508 1.32592 -0.69503 -2.96295 2.49158 0.02638 -0.05832 -2.52352 -0.03067 -2.49589 2.52896 0.06374 0.61586 -2.54963 -0.54765 2.57004 -3.11280 0.00489 -2.59443 -0.00126 0.00026 2.59343 -0.18362 1.94784 -2.35441 2.98189 -1.16984 0.81109 2.78890 -1.27496 0.77680 0.71704 2.93637 -1.29507 -1.35830 0.86103 2.91278 -2.99911 -1.06706 1.11422 1.07704 3.00908 -1.09283 -0.98789 0.94415 3.12543 2.25581 -0.86257 -1.83513 1.32968 0.21755 -2.90083 3.08821 -1.10091 0.99620 1.15672 -3.03240 -0.93530 -1.00754 1.08653 -3.09955 -3.13458 -0.00250 -0.01526 3.11682 3.13297 0.00411 0.01443 -3.11443 0.00540 3.13856 -3.12661 0.00655 -0.00375 -3.14152 3.12532 -0.01245 0.00560 3.13922 -3.12754 0.00608 -0.00640 -3.14003 3.13136 -0.00227 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000133 0.000021 0.008527 0.001707 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.708922e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 4 5 6 6 6 6 7 7 7 8 8 9 10 10 10 11 11 11 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 12 9 5 5 12 7 8 9 20 8 21 22 23 24 10 11 25 26 12 13 27 14 15 16 28 29 30 17 31 18 32 19 33 19 34 35 2.0522 1.2626 1.2838 1.2818 1.5892 1.5559 1.5537 1.4927 1.0943 1.5139 1.0932 1.0934 1.0934 1.0932 1.5384 1.5536 1.11 1.106 1.5559 1.5333 1.1044 1.5231 1.4174 1.4193 1.1054 1.1007 1.0994 1.4116 1.0952 1.4126 1.0967 1.4138 1.0955 1.4134 1.0958 1.0957 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 3 3 4 7 7 8 8 9 6 6 8 8 21 6 6 7 7 23 2 2 6 9 9 9 11 11 25 10 10 10 12 12 13 1 1 1 5 5 11 11 11 15 12 12 12 28 28 29 13 13 17 13 13 18 15 15 19 16 16 19 17 17 18 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 4 12 12 9 20 9 20 20 21 22 21 22 22 23 24 23 24 24 6 10 10 11 25 26 25 26 26 12 13 27 13 27 27 5 11 14 11 14 14 15 16 16 28 29 30 29 30 30 17 31 31 18 32 32 19 33 33 19 34 34 18 35 35 124.9075 117.5264 117.5607 117.5264 117.1335 117.6938 117.3157 116.3706 116.7783 115.2746 119.2346 117.3957 115.9224 115.2173 116.7891 117.326 119.225 115.9462 121.9698 122.0259 115.9892 111.9467 105.9417 108.6223 111.799 112.1635 105.9945 110.3802 111.9962 106.48 113.2414 106.5555 107.7713 102.3344 109.8717 107.835 107.6913 109.7134 118.2352 119.1386 122.4464 118.4022 110.4934 108.7995 111.0408 109.2915 108.0368 109.1511 120.9316 119.2018 119.8643 120.8597 120.4003 118.7362 120.1793 119.7363 120.0827 120.1686 119.7718 120.0593 119.4523 120.2897 120.2565 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 3 3 3 4 4 4 9 9 20 20 9 9 20 20 7 7 8 8 20 20 21 21 22 22 2 2 2 6 6 6 9 9 9 25 25 25 26 26 26 10 10 10 13 13 13 27 27 27 10 10 12 12 27 27 1 1 1 5 5 5 11 11 11 11 11 16 16 11 11 15 15 13 13 31 31 13 13 32 32 15 15 33 33 16 16 34 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 12 12 12 12 12 12 7 7 7 7 8 8 8 8 9 9 9 9 9 9 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 1 11 14 1 11 14 21 22 21 22 23 24 23 24 2 10 2 10 2 10 23 24 23 24 11 25 26 11 25 26 12 13 27 12 13 27 12 13 27 1 5 14 1 5 14 1 5 14 15 16 15 16 15 16 28 29 30 28 29 30 28 29 30 17 31 17 31 18 32 18 32 19 33 19 33 19 34 19 34 18 35 18 35 17 35 17 -104.9483 139.2686 9.3435 75.8599 -39.9233 -169.8484 142.7505 1.5097 -3.3367 -144.5775 -1.7854 -143.0036 144.9023 3.6841 35.324 -146.0609 -31.3313 147.2838 -178.3316 0.2836 -148.6631 -0.0803 0.019 148.6019 -10.584 111.5213 -134.9848 170.8017 -67.093 46.4009 159.8672 -72.9706 44.5963 41.1765 168.3387 -74.0944 -77.7288 49.4334 167.0003 -171.9078 -61.1936 63.7774 61.6232 172.3373 -62.6916 -56.6844 54.0298 179.0008 129.2725 -49.4055 -105.1194 76.2026 12.4805 -166.1975 176.9053 -63.1076 57.0417 66.1943 -173.8187 -53.6693 -57.7797 62.2073 -177.6433 -179.5965 -0.1455 -0.8648 178.5862 179.5083 0.2334 0.821 -178.4539 0.3034 179.8253 -179.1439 0.3779 -0.216 -179.9931 179.0707 -0.7064 0.3196 179.8652 -179.2006 0.345 -0.3623 -179.9081 179.4142 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 310.0586999999998 AuxInfo=1/0/N:14,19,17,18,15,16,7,8,10,13,6,11,9,12,1,5,2,3,4/E:(3,4)(5,6)(7,8)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,13.3,17.1,18.1,19.1/rA:35BrO1O1O1NCCCC3CCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3s4;;s6;s6s7;s2s6;s9;s10;s1s5s11;s11;s12;s13;s13;s15;s16;s17s18;s6;s7;s7;s8;s8;s10;s10;s11;s14;s14;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.395660 0.000000 3.102236 5.844642 0.000000 3.101797 4.210973 2.163001 0.000000 2.515986 4.707955 1.217803 1.218081 0.000000 6.749579 2.387932 6.407484 5.316750 5.536975 0.000000 7.719926 3.116578 7.753167 6.668557 6.845014 1.527571 0.000000 7.984356 2.921189 7.722093 6.391271 6.802562 1.526430 1.506190 0.000000 5.385778 1.208373 5.397713 4.102246 4.381445 1.499425 2.597477 2.601656 0.000000 4.302030 2.398224 4.063747 3.219195 3.146636 2.539403 3.728359 3.941278 1.523709 0.000000 2.905624 2.788739 3.637026 2.748329 2.558478 3.859804 4.831025 5.122179 2.525858 1.537706 0.000000 1.962021 4.253273 2.362472 2.361452 1.539775 5.082935 6.169331 6.443279 3.881964 2.547542 1.543899 0.000000 3.278791 3.245973 4.847895 4.163654 3.863339 4.334185 4.864213 5.508837 3.139263 2.544488 1.515260 2.500477 0.000000 2.884826 5.229538 2.720609 3.595145 2.519155 5.489200 6.484904 6.974527 4.585014 3.102716 2.588658 1.506207 3.107842 0.000000 3.382079 3.691982 5.637907 4.725011 4.598025 5.290537 5.660848 6.236764 4.007565 3.728347 2.511806 3.373507 1.403940 4.198723 0.000000 4.264963 4.006517 5.559730 5.241693 4.753075 4.407530 4.671080 5.641248 3.608322 3.007504 2.550223 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6.863007 6.749578 6.902001 7.017547 2.844125 2.496651 3.871039 0.000000 3.056566 5.577002 3.803323 4.572170 3.500095 5.999278 7.152916 7.468514 5.012838 3.611658 2.909529 2.147594 2.917609 1.100730 4.027144 2.714546 4.761771 3.716974 4.637447 5.829669 7.636780 7.204883 7.719521 8.136690 4.005327 3.335038 3.870029 1.799331 0.000000 3.028587 6.296113 2.508727 3.992421 2.737514 6.606711 7.974478 7.975615 5.665629 4.145084 3.575763 2.175142 4.214183 1.099446 5.272508 4.358062 6.229472 5.476777 6.320864 6.329466 8.503784 8.177784 8.179867 8.506730 4.056799 4.080117 4.321263 1.784208 1.792880 0.000000 3.469292 3.403222 5.885243 4.477524 4.656934 5.509586 6.096983 6.363835 4.074562 3.963949 2.725483 3.674043 2.173368 4.812173 1.095243 3.429247 2.175245 3.913498 3.439980 6.176568 6.994193 5.534985 6.013784 7.388839 4.746837 4.590661 2.302421 5.396634 4.638949 5.598793 0.000000 4.645568 4.436088 5.236979 5.400653 4.664946 4.524061 5.327960 6.034299 3.800002 2.891796 2.818507 3.331131 2.189210 2.946443 3.438310 1.096731 3.914854 2.165146 3.433790 4.428070 5.664783 5.306373 6.443026 6.766595 3.753568 2.204137 3.848575 2.810408 2.416054 3.975280 4.345981 0.000000 5.195656 5.139310 8.024387 6.907635 6.890723 7.001434 7.183880 7.874550 5.787061 5.795232 4.718697 5.611496 3.449308 6.322369 2.174100 3.913887 1.095525 3.436643 2.179828 7.660425 7.892358 6.402555 7.635012 8.945896 6.773609 6.066339 4.653603 6.910772 5.739089 7.128406 2.500327 5.010292 0.000000 6.034411 5.867651 7.547615 7.526162 6.882789 6.247813 6.539405 7.603830 5.588687 5.110957 4.762330 5.380787 3.451767 5.036496 3.914139 2.175651 3.436850 1.095824 2.179440 6.326883 6.738973 6.203383 7.970629 8.431798 6.106512 4.526175 5.572805 5.137806 4.142207 5.925779 5.009255 2.484040 4.345838 0.000000 6.267747 6.165258 8.703538 8.137834 7.778721 7.318351 7.388740 8.420643 6.401787 6.240935 5.479348 6.272663 3.946537 6.417355 3.442951 3.443259 2.182161 2.181421 1.095664 7.734468 7.792391 6.714447 8.498546 9.409932 7.311147 6.053579 5.889386 6.820340 5.551919 7.266830 4.346115 4.336588 2.515540 2.514323 0.000000 0.3599391 0.2324144 0.1658855 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= 215 215 215 216 216 MxSgAt= 35 MxSgA2= 35. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 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= 10585 NPrTT= 53407 LenC2= 9643 LenP2D= 31337. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 223 RedAO= T EigKep= 9.65D-04 NBF= 223 NBsUse= 223 1.00D-06 EigRej= -1.00D+00 NBFU= 223 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= 218 218 218 218 218 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -835.201222265306 -834.707163374023 0.494058891282 -833.081393892137 1.625769481886 -835.457018039537 -2.375624147399 -835.545318066045 -0.088300026508 -835.532871739079 0.012446326966 -835.666722055403 -0.133850316323 -835.677099031418 -0.010376976015 -835.678360825355 -0.001261793936 -835.678511658000 -0.000150832646 -835.678528772676 -0.000017114676 -835.678544129620 -0.000015356944 -835.678551979990 -0.000007850370 -835.678553358197 -0.000001378207 -835.678553686490 -0.000000328293 -835.678553709226 -0.000000022736 -835.678553712003 -0.000000002778 -835.678553712584 -0.000000000581 -835.678553712658 -0.000000000074 -835.678553712675 -0.000000000017 -835.678553713 20 8.240098514155e+02 -4.788528437867e+03 1.706501961655e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=317702859. IVT= 170483 IEndB= 170483 NGot= 939524096 MDV= 627440838 LenX= 627440838 LenY= 627390668 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= 24976 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -9.67504797e-01 1.45734906e+00 -1.42807729e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.038660771 0.025673460 0.015298454 0.007905935 0.015814345 0.074554735 0.041599452 -0.055496229 -0.062491343 -0.045284097 -0.027526433 0.077909939 -0.024538279 0.042790463 -0.023380782 0.005743852 -0.013703733 -0.001326283 -0.005367957 0.018668996 -0.002420134 -0.009532929 -0.004687854 0.010819530 -0.013293337 -0.012991348 -0.068346529 0.008211537 -0.004879406 -0.009886915 0.002193057 -0.012101253 0.019457300 -0.010347847 0.006886119 -0.003333910 -0.004481214 -0.007335199 0.004427298 0.013213603 0.001269633 -0.016025194 0.000650614 -0.001074799 0.005861520 -0.001723121 -0.000544079 -0.004024764 0.004716496 0.003562510 0.008924283 -0.002417815 0.005657241 -0.008676552 0.002226587 0.010193332 0.000106983 -0.000774128 0.002889558 -0.001173315 -0.003026559 -0.002926248 -0.005047721 0.003871376 -0.001730629 0.004577441 0.006079033 0.002291472 -0.000017450 -0.002536280 -0.001116786 -0.006771161 -0.001370155 0.000826436 0.000735415 -0.003571332 -0.001504284 0.002056313 0.003001486 0.005522967 -0.017841748 -0.005219020 -0.001466022 0.000857891 -0.001325489 0.000078978 0.003744772 -0.001885136 0.000323467 0.004604314 -0.000542038 -0.002263331 0.001447768 -0.002153026 -0.000719707 -0.004345931 0.001549788 0.001864605 0.003457559 -0.001068280 0.002888157 -0.003834058 0.000834452 0.004865600 0.000102275 0.077909939 0.018828776 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -835.713053260236 -835.713125013941 -0.000071753705 -835.713119001133 0.000006012808 -835.713125842277 -0.000006841144 -835.713125928494 -0.000000086217 -835.713126004851 -0.000000076357 -835.713126008270 -0.000000003420 -835.713126008379 -0.000000000108 -835.713126008440 -0.000000000062 -835.713126008428 0.000000000013 -835.713126008 10 8.228332090460e+02 -4.740957872349e+03 1.683604027544e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=317702859. IVT= 170483 IEndB= 170483 NGot= 939524096 MDV= 627440838 LenX= 627440838 LenY= 627390668 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= 24976 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 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 -18.819146 -18.817754 -18.762605 -14.219593 -10.032442 -10.000750 -9.942919 -9.931410 -9.931215 -9.928042 -9.922106 -9.920909 -9.920090 -9.916137 -9.915009 -9.913738 -9.911961 -9.910395 -1.126697 -0.973728 -0.960225 -0.815464 -0.799997 -0.782365 -0.740212 -0.706317 -0.687144 -0.682426 -0.655005 -0.631625 -0.581872 -0.554197 -0.553316 -0.544426 -0.513064 -0.494590 -0.486541 -0.480801 -0.469054 -0.461405 -0.457121 -0.434565 -0.432810 -0.416760 -0.408646 -0.402838 -0.396572 -0.381804 -0.380982 -0.373001 -0.370816 -0.350860 -0.343118 -0.343031 -0.327860 -0.324697 -0.322708 -0.309951 -0.303639 -0.285816 -0.285087 -0.274897 -0.268332 -0.258557 -0.255573 -0.251495 -0.232970 -0.229971 -0.214158 -0.146501 -0.074293 -0.071721 -0.050119 -0.044055 0.010631 0.041968 0.048915 0.061655 0.063478 0.076214 0.077512 0.080452 0.088197 0.091266 0.097249 0.102780 0.112529 0.116088 0.124042 0.125922 0.133074 0.136417 0.140487 0.154605 0.158417 0.167166 0.169894 0.178835 0.182957 0.189646 0.202675 0.211226 0.218100 0.221762 0.225661 0.228092 0.237141 0.245009 0.258855 0.264572 0.267368 0.272091 0.276458 0.279895 0.290038 0.302812 0.309454 0.316778 0.327922 0.332801 0.339345 0.346524 0.348209 0.356031 0.359350 0.363771 0.365403 0.379845 0.387890 0.393270 0.395359 0.404641 0.407477 0.415199 0.423521 0.425523 0.436516 0.440080 0.445661 0.454664 0.458026 0.477166 0.489623 0.493477 0.505378 0.510570 0.521897 0.522685 0.535182 0.548552 0.564104 0.567970 0.581923 0.608015 0.613010 0.625900 0.627064 0.652702 0.667855 0.687801 0.694836 0.705752 0.743902 0.746878 0.779264 0.785249 0.804043 0.822365 0.833362 0.846015 0.886053 0.904212 0.908409 0.921073 0.926620 0.933887 0.961765 0.966756 0.985807 1.008659 1.029344 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5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.21694 0.76717 1.02650 1.36167 1.24984 0.26507 0.52734 0.43183 0.02337 0.02612 0.03406 1.13254 0.85915 0.97570 0.87186 1.32881 0.98563 1.05356 0.44075 0.35029 0.21886 1.13277 0.85880 0.99321 0.93579 1.06779 1.15972 1.05599 0.36551 0.32994 0.28282 1.13277 0.85879 0.99309 0.93731 1.00818 1.33516 0.94044 0.32570 0.42376 0.21566 1.15978 0.83047 0.90651 0.60150 0.94390 0.99672 0.93545 0.26867 0.16057 0.05609 1.17423 0.81417 0.73249 0.58189 0.84107 0.90504 0.91639 0.01439 0.15595 0.19279 1.17427 0.81434 0.73932 0.59540 0.87801 0.85444 0.93201 0.17709 0.09204 0.21233 1.17427 0.81435 0.73894 0.59530 0.86673 0.87890 0.92066 0.16434 0.11976 0.19197 1.17467 0.81385 0.79587 0.31987 0.92649 0.67525 0.84249 0.00123 0.13935 0.02323 1.17426 0.81404 0.72077 0.70847 0.85297 0.92403 0.90458 0.11032 0.23222 0.18767 1.17428 0.81397 0.71744 0.66256 0.82398 0.86870 0.94642 -0.03046 0.01011 0.21006 1.17482 0.81362 0.74134 0.75776 0.77505 0.73420 0.88434 0.11714 0.10755 0.12184 1.17439 0.81393 0.75143 0.40823 0.78858 0.87501 0.91662 0.17240 -0.14621 -0.27070 1.17419 0.81428 0.72502 0.70397 0.94278 0.95885 0.83365 0.22056 0.22098 0.09256 1.17441 0.81399 0.75674 0.55929 0.76118 0.92046 0.92479 0.21403 0.09486 0.17544 1.17437 0.81401 0.75067 0.54565 0.78471 0.91652 0.91830 0.24835 0.04077 0.19139 1.17441 0.81413 0.75562 0.52642 0.76649 0.91178 0.92705 0.23531 0.01883 0.09755 1.17441 0.81411 0.75364 0.53509 0.76933 0.91331 0.92436 0.22283 0.05687 0.09291 1.17442 0.81416 0.75573 0.54054 0.76577 0.93162 0.90404 0.22909 0.14370 -0.01918 0.51605 0.24120 0.51306 0.23908 0.50901 0.22464 0.50870 0.22409 0.51290 0.23775 0.50604 0.23175 0.51072 0.24194 0.50467 0.16409 0.50736 0.25299 0.50548 0.22375 0.50475 0.21335 0.51515 0.23884 0.51900 0.25688 0.51566 0.25441 0.51627 0.25759 0.51564 0.25324 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Br O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.070094 -0.217132 -0.182351 -0.170871 0.140339 -0.328408 -0.469262 -0.465219 0.287705 -0.629322 -0.197064 -0.227667 0.516326 -0.686844 -0.395189 -0.384736 -0.227588 -0.256874 -0.239893 0.242749 0.247868 0.266347 0.267212 0.249352 0.262205 0.247343 0.331238 0.239653 0.270770 0.281905 0.246003 0.224120 0.229928 0.226133 0.231127 0.00000 -9.00398840e-01 1.36178121e+00 -1.42908236e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2886 3.4613 -3.6324 5.5147 -114.0416 -130.7239 -117.3379 8.4378 6.1895 0.8631 6.6595 -10.0228 3.3633 8.4378 6.1895 0.8631 -145.8631 148.5025 15.0138 -35.8195 7.3115 -2.8194 -16.6196 29.4704 14.3634 3.8402 -3924.8868 -3111.6251 -793.9175 101.5017 169.4334 243.5882 -153.6642 104.0618 -112.4096 -1185.7351 -802.3918 -635.7320 -34.7351 56.9524 55.3770 0 -835.713126 6.517E-9 3.651E-5 4.9512036,-7.4517031,2.5004995,6.2732821,4.6017097,0.6416813 C01 [X(C14H16Br1N1O3)] -0.9003988 1.3617812 -1.4290824 @ -0.000010241 -0.000040613 -0.000031995 -0.000001662 -0.000011815 -0.000109601 -0.000008207 0.000071370 0.000112020 0.000008076 -0.000009916 0.000003378 0.000017830 -0.000108695 -0.000153486 -0.000045065 0.000027489 0.000014785 -0.000025743 0.000011439 -0.000002431 0.000019484 -0.000050846 0.000026058 0.000030938 -0.000034063 0.000108112 -0.000016412 0.000015807 0.000049252 0.000058334 -0.000086110 0.000024980 -0.000077785 0.000111368 0.000009964 -0.000008469 0.000063494 -0.000038486 -0.000001533 -0.000021724 0.000032387 -0.000009038 -0.000006265 0.000026251 -0.000005973 -0.000029995 0.000003090 0.000008694 -0.000005371 0.000002322 0.000001248 0.000007046 0.000016521 0.000002526 -0.000001795 -0.000020756 0.000009378 0.000000134 0.000009740 0.000003055 0.000012317 0.000006259 0.000007046 0.000002495 -0.000001450 0.000015495 0.000015434 0.000006845 0.000003543 0.000024236 -0.000011927 0.000000885 0.000003542 -0.000007969 0.000016583 0.000028957 -0.000013284 0.000012032 0.000022833 -0.000045987 -0.000013531 0.000002914 0.000021064 0.000011875 0.000000337 -0.000009020 0.000004967 -0.000011018 0.000002886 0.000002949 0.000007933 -0.000006259 -0.000017569 -0.000008352 -0.000007640 0.000003776 -0.000001761 -0.000001540 0.000000602 -0.000001139 -0.000008170 0.000001910 0.000000332 -0.000005913 310.0586999999998 AuxInfo=1/0/N:14,19,17,18,15,16,7,8,10,13,6,11,9,12,1,5,2,3,4/E:(3,4)(5,6)(7,8)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,13.3,17.1,18.1,19.1/rA:35BrO1O1O1NCCCC3CCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3s4;;s6;s6s7;s2s6;s9;s10;s1s5s11;s11;s12;s13;s13;s15;s16;s17s18;s6;s7;s7;s8;s8;s10;s10;s11;s14;s14;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000267157 EM64L-G09RevD.01 2-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C14H16BrNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 310.0586999999998 0 1 AuxInfo=1/0/N:14,19,17,18,15,16,7,8,10,13,6,11,9,12,1,5,2,3,4/E:(3,4)(5,6)(7,8)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,13.3,17.1,18.1,19.1/rA:35BrO1O1O1NCCCC3CCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3s4;;s6;s6s7;s2s6;s9;s10;s1s5s11;s11;s12;s13;s13;s15;s16;s17s18;s6;s7;s7;s8;s8;s10;s10;s11;s14;s14;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6983.inp" -scrdir="/scratch/" chk=000267157-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 000267157 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 79 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000210 0.000061 0.054573 0.018075 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.330975e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1398.8075280427 223 515 223 69 69 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.0586999999998 AuxInfo=1/0/N:14,19,17,18,15,16,7,8,10,13,6,11,9,12,1,5,2,3,4/E:(3,4)(5,6)(7,8)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,13.3,17.1,18.1,19.1/rA:35BrO1O1O1NCCCC3CCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3s4;;s6;s6s7;s2s6;s9;s10;s1s5s11;s11;s12;s13;s13;s15;s16;s17s18;s6;s7;s7;s8;s8;s10;s10;s11;s14;s14;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.465873 0.000000 3.655359 5.704439 0.000000 3.326424 4.196285 2.274733 0.000000 2.851346 4.626188 1.283777 1.281794 0.000000 6.852487 2.412050 5.938641 5.138500 5.265543 0.000000 8.017192 2.989227 7.460528 6.516013 6.715728 1.555929 0.000000 7.983714 2.972486 6.990269 5.904329 6.297701 1.553661 1.513936 0.000000 5.472218 1.262583 5.092631 4.025693 4.198271 1.492693 2.606874 2.607224 0.000000 4.384028 2.453748 3.789365 3.231450 2.990611 2.570480 3.912858 3.918095 1.538403 0.000000 2.966922 2.822411 3.619586 2.820343 2.539491 3.922255 5.070000 5.142944 2.562559 1.553554 0.000000 2.052150 4.288962 2.461582 2.460394 1.589194 5.112403 6.418912 6.362361 3.898961 2.552988 1.555861 0.000000 3.360951 3.229551 4.948340 4.272888 3.936420 4.472971 5.269149 5.735670 3.189726 2.559102 1.533320 2.579640 0.000000 2.906197 5.337904 2.720391 3.718018 2.545292 5.654333 6.964458 7.065520 4.691692 3.183194 2.642529 1.523149 3.217771 0.000000 3.605236 3.517087 5.931198 4.872875 4.793717 5.298626 5.852838 6.336015 3.948305 3.706170 2.544948 3.542741 1.417442 4.392826 0.000000 4.275143 4.105010 5.568198 5.360739 4.786197 4.739118 5.410949 6.146033 3.782778 3.088598 2.588563 3.335029 1.419305 3.332050 2.436680 0.000000 4.632856 4.552393 7.210250 6.274532 6.127838 6.211585 6.509018 7.228556 5.010407 4.880063 3.853914 4.766106 2.461403 5.366564 1.411554 2.818419 0.000000 5.173406 5.021501 6.915228 6.662185 6.122983 5.740821 6.113639 7.062256 4.880985 4.428927 3.883669 4.614542 2.463039 4.538660 2.818350 1.412579 2.441584 0.000000 5.328427 5.218161 7.641699 7.055818 6.699889 6.412349 6.634685 7.565001 5.413408 5.179739 4.383736 5.210273 2.850873 5.431390 2.449019 2.449404 1.413781 1.413352 0.000000 7.061759 3.349026 5.709387 5.330186 5.254308 1.094333 2.274108 2.274174 2.208353 2.683250 4.203328 5.154678 4.830702 5.432960 5.863107 4.888711 6.777815 5.953414 6.823974 0.000000 8.820792 4.027503 8.115515 7.392226 7.477212 2.269072 1.093200 2.259133 3.501405 4.612643 5.855695 7.136615 5.967579 7.496189 6.635423 5.877739 7.178727 6.482994 7.115046 2.548180 0.000000 7.867738 2.690358 7.810446 6.670387 6.926866 2.251510 1.093438 2.238530 2.733408 4.129543 5.004408 6.476039 4.967283 7.129214 5.311300 5.175507 5.832727 5.708665 6.024283 3.139328 1.853589 0.000000 7.810912 2.658810 7.049761 5.643875 6.239521 2.248737 2.237678 1.093373 2.733750 4.137841 5.126737 6.382608 5.763278 7.292999 6.164953 6.396969 7.103843 7.306499 7.633480 3.139505 3.152421 2.518979 0.000000 8.769699 4.006616 7.368182 6.457634 6.829798 2.267133 2.259010 1.093179 3.502495 4.621148 5.963989 7.050697 6.661495 7.656844 7.353809 7.003171 8.270188 7.959395 8.553225 2.549319 2.581576 3.152827 1.853758 0.000000 4.608950 3.072029 3.105331 2.725080 2.513654 2.839266 4.356428 4.006622 2.129957 1.109968 2.219521 2.685972 3.522089 3.292932 4.637083 4.082957 5.888534 5.462661 6.239593 2.741696 5.031085 4.762586 4.220866 4.509202 0.000000 4.878782 3.223309 4.191252 4.141877 3.632902 2.727573 3.964024 4.250378 2.162512 1.105963 2.221048 2.975635 2.766542 3.069419 4.085643 2.744888 5.055576 4.048034 5.046979 2.512935 4.430117 4.270507 4.706623 4.862791 1.769660 0.000000 3.032541 2.467881 3.904907 2.425625 2.658781 4.105968 5.177083 5.057965 2.639713 2.146338 1.104429 2.149355 2.145827 3.532182 2.579325 3.451693 3.985644 4.600357 4.817736 4.593515 6.096555 5.015297 4.808675 5.924267 2.603758 3.082466 0.000000 3.920865 5.250346 2.805133 3.978448 2.836161 5.090639 6.438201 6.534440 4.380844 2.863181 2.905184 2.172769 3.585950 1.105437 4.919886 3.495810 5.893169 4.767647 5.835100 4.690086 6.863007 6.749578 6.902001 7.017547 2.844125 2.496651 3.871038 0.000000 3.056566 5.577002 3.803323 4.572170 3.500095 5.999278 7.152916 7.468515 5.012838 3.611658 2.909529 2.147595 2.917609 1.100729 4.027144 2.714546 4.761772 3.716974 4.637446 5.829669 7.636780 7.204883 7.719520 8.136691 4.005327 3.335038 3.870029 1.799330 0.000000 3.028586 6.296113 2.508728 3.992421 2.737514 6.606712 7.974477 7.975615 5.665629 4.145084 3.575763 2.175143 4.214183 1.099446 5.272507 4.358063 6.229472 5.476777 6.320864 6.329467 8.503784 8.177785 8.179867 8.506731 4.056798 4.080117 4.321263 1.784208 1.792880 0.000000 3.469292 3.403222 5.885243 4.477524 4.656935 5.509586 6.096983 6.363835 4.074562 3.963949 2.725483 3.674043 2.173368 4.812174 1.095243 3.429247 2.175245 3.913498 3.439980 6.176568 6.994193 5.534985 6.013784 7.388839 4.746837 4.590662 2.302421 5.396634 4.638950 5.598793 0.000000 4.645567 4.436088 5.236979 5.400653 4.664947 4.524061 5.327960 6.034299 3.800003 2.891797 2.818507 3.331131 2.189210 2.946443 3.438310 1.096731 3.914855 2.165146 3.433790 4.428071 5.664783 5.306374 6.443026 6.766595 3.753569 2.204137 3.848575 2.810408 2.416054 3.975280 4.345981 0.000000 5.195656 5.139310 8.024387 6.907634 6.890724 7.001434 7.183880 7.874551 5.787062 5.795232 4.718698 5.611496 3.449308 6.322369 2.174100 3.913887 1.095525 3.436644 2.179829 7.660425 7.892359 6.402555 7.635012 8.945897 6.773609 6.066339 4.653603 6.910772 5.739089 7.128406 2.500326 5.010293 0.000000 6.034411 5.867650 7.547615 7.526162 6.882789 6.247812 6.539404 7.603830 5.588687 5.110957 4.762330 5.380786 3.451766 5.036495 3.914139 2.175650 3.436850 1.095824 2.179439 6.326883 6.738972 6.203383 7.970628 8.431798 6.106512 4.526174 5.572805 5.137805 4.142207 5.925779 5.009255 2.484040 4.345838 0.000000 6.267747 6.165258 8.703538 8.137833 7.778722 7.318350 7.388740 8.420643 6.401787 6.240935 5.479348 6.272662 3.946537 6.417355 3.442951 3.443258 2.182161 2.181421 1.095664 7.734468 7.792391 6.714447 8.498546 9.409932 7.311148 6.053579 5.889386 6.820339 5.551919 7.266830 4.346115 4.336589 2.515540 2.514323 0.000000 C14H16BrNO3 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 0 310.0586999999998 AuxInfo=1/0/N:14,19,17,18,15,16,7,8,10,13,6,11,9,12,1,5,2,3,4/E:(3,4)(5,6)(7,8)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,10.3,13.3,17.1,18.1,19.1/rA:35BrO1O1O1NCCCC3CCCC3CC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s3s4;;s6;s6s7;s2s6;s9;s10;s1s5s11;s11;s12;s13;s13;s15;s16;s17s18;s6;s7;s7;s8;s8;s10;s10;s11;s14;s14;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3599391 0.2324144 0.1658855 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= 10585 NPrTT= 53407 LenC2= 9643 LenP2D= 31337. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 223 RedAO= T EigKep= 9.65D-04 NBF= 223 NBsUse= 223 1.00D-06 EigRej= -1.00D+00 NBFU= 223 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= 218 218 218 218 219 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -835.221991432071 -834.520055841711 0.701935590360 -835.203129827093 -0.683073985383 -832.876492661880 2.326637165213 -835.631109891711 -2.754617229831 -835.497447941273 0.133661950438 -835.631561648792 -0.134113707519 -835.710942474474 -0.079380825682 -835.712604496309 -0.001662021835 -835.713168505457 -0.000564009148 -835.713192243970 -0.000023738512 -835.713193804698 -0.000001560729 -835.713194173854 -0.000000369155 -835.713194244411 -0.000000070557 -835.713194257494 -0.000000013083 -835.713194259817 -0.000000002324 -835.713194260049 -0.000000000232 -835.713194260110 -0.000000000061 -835.713194260105 0.000000000005 -835.713194260 19 8.228326927389e+02 -4.740957396553e+03 1.683603981511e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=317703227. IVT= 170851 IEndB= 170851 NGot= 939524096 MDV= 627440470 LenX= 627440470 LenY= 627390300 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= 24976 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523519 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=317542892. 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= 24976 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 106 vectors produced by pass 0 Test12= 1.06D-14 1.00D-09 XBig12= 3.66D+02 9.24D+00. AX will form 106 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.06D-14 1.00D-09 XBig12= 1.60D+02 5.01D+00. 105 vectors produced by pass 2 Test12= 1.06D-14 1.00D-09 XBig12= 6.62D-01 7.56D-02. 105 vectors produced by pass 3 Test12= 1.06D-14 1.00D-09 XBig12= 3.76D-04 1.58D-03. 75 vectors produced by pass 4 Test12= 1.06D-14 1.00D-09 XBig12= 5.53D-08 2.77D-05. 8 vectors produced by pass 5 Test12= 1.06D-14 1.00D-09 XBig12= 7.00D-12 1.81D-07. 3 vectors produced by pass 6 Test12= 1.06D-14 1.00D-09 XBig12= 1.80D-15 4.76D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 507 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 181.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 182.936 -6.041 197.459 8.103 -9.035 162.823 276.961 -11.482 351.451 13.657 -41.617 396.981 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3151.200S Fri Mar 2 22:20:53 2018 -18.81914 -18.81775 -18.76260 -14.21959 -10.03245 -10.00075 -9.94294 -9.93141 -9.93122 -9.92805 -9.92211 -9.92091 -9.92009 -9.91614 -9.91501 -9.91374 -9.91196 -9.91040 -1.12669 -0.97373 -0.96022 -0.81547 -0.80000 -0.78237 -0.74021 -0.70632 -0.68714 -0.68243 -0.65500 -0.63163 -0.58187 -0.55420 -0.55332 -0.54443 -0.51306 -0.49459 -0.48655 -0.48080 -0.46906 -0.46141 -0.45712 -0.43457 -0.43281 -0.41676 -0.40865 -0.40284 -0.39657 -0.38180 -0.38098 -0.37300 -0.37081 -0.35086 -0.34312 -0.34303 -0.32786 -0.32470 -0.32271 -0.30995 -0.30364 -0.28581 -0.28509 -0.27490 -0.26834 -0.25855 -0.25557 -0.25149 -0.23297 -0.22997 -0.21416 -0.14650 -0.07430 -0.07172 -0.05012 -0.04406 0.01060 0.04194 0.04889 0.06154 0.06332 0.07619 0.07750 0.08044 0.08819 0.09125 0.09723 0.10277 0.11251 0.11607 0.12403 0.12592 0.13307 0.13640 0.14048 0.15458 0.15841 0.16716 0.16988 0.17883 0.18295 0.18964 0.20269 0.21121 0.21810 0.22179 0.22565 0.22809 0.23711 0.24503 0.25884 0.26457 0.26736 0.27208 0.27645 0.27989 0.29002 0.30280 0.30945 0.31677 0.32790 0.33278 0.33931 0.34653 0.34820 0.35604 0.35935 0.36377 0.36540 0.37983 0.38786 0.39328 0.39534 0.40463 0.40746 0.41520 0.42352 0.42550 0.43651 0.44009 0.44565 0.45468 0.45800 0.47716 0.48961 0.49344 0.50534 0.51054 0.52189 0.52265 0.53519 0.54855 0.56400 0.56795 0.58193 0.60801 0.61302 0.62590 0.62707 0.65273 0.66793 0.68781 0.69484 0.70577 0.74390 0.74687 0.77931 0.78522 0.80403 0.82236 0.83334 0.84601 0.88605 0.90421 0.90841 0.92108 0.92659 0.93389 0.96179 0.96675 0.98581 1.00865 1.02935 1.03610 1.06915 1.08065 1.10273 1.10953 1.11603 1.12201 1.15170 1.17438 1.18669 1.19035 1.23580 1.24162 1.25287 1.28191 1.29174 1.35247 1.37286 1.45061 1.51299 1.60098 1.68300 1.71249 7.19325 22.32128 22.40335 22.47847 22.51743 22.54941 22.55640 22.59670 22.60817 22.62432 22.63335 22.65607 22.68043 22.69016 22.77543 31.26294 41.44523 41.53135 41.54108 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Br O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.070143 -0.217156 -0.182349 -0.170883 0.140398 -0.328503 -0.469241 -0.465170 0.287824 -0.629277 -0.197695 -0.227621 0.516331 -0.686874 -0.395156 -0.384790 -0.227543 -0.256837 -0.239908 0.242777 0.247854 0.266347 0.267218 0.249334 0.262221 0.247386 0.331351 0.239677 0.270811 0.281910 0.246004 0.224219 0.229919 0.226139 0.231141 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 Br O O O N C C C C C C C C C C C C C C 0.070143 -0.217156 -0.182349 -0.170883 0.140398 -0.085727 0.044960 0.051382 0.287824 -0.119669 0.133656 -0.227621 0.516331 0.105525 -0.149152 -0.160571 0.002376 -0.030698 -0.008768 0.00000 1.16216020e+00 9.85878383e-01 1.54434485e+00 1.82935908e+02 -6.04129492e+00 1.97459121e+02 8.10295476e+00 -9.03529527e+00 1.62823275e+02 -5.4527 -0.0004 -0.0003 0.0005 6.4026 10.5358 25.2914 34.4902 41.1593 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.1625 34.4596 41.0665 42.5368 57.3565 67.5074 78.3667 96.5354 150.9382 164.1385 191.8092 205.7835 231.1988 239.7046 264.3919 267.5947 276.0895 291.0076 312.0615 342.1703 410.7250 438.0281 482.8799 518.1848 524.6558 561.5366 596.4372 616.3454 627.9069 657.5037 699.3933 710.7226 754.3751 766.1674 775.2095 783.6478 796.6958 814.8537 855.7548 859.0015 881.8591 902.3774 929.2753 963.1248 979.1705 992.5360 998.0768 1022.8118 1032.1580 1044.6546 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