Gaussian 09 GINC-KIMIK2065 CBGUSER 000224423 EM64L-G09RevD.01 2-Dec-2017 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 290.0705999999998 0 1 AuxInfo=1/0/N:18,16,17,15,14,12,13,11,10,7,6,4,8,5,9,1,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:28BrO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s5;s2s6s8;s4;s6;s7;s7;s10;s11s14;s12;s13;s16s17;s3;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32694.inp" -scrdir="/scratch/" chk=000224423.chk nprocshared=4 mem=3GB #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 000224423 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 79 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 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 0 0 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 (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 1 2 3 3 3 4 4 5 5 6 6 7 7 8 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 8 9 4 5 19 6 10 7 8 9 11 12 13 9 14 20 15 21 16 22 17 23 15 24 25 18 26 18 27 28 1.8859 1.2135 1.4135 1.403 1.0184 1.409 1.4158 1.4852 1.3622 1.4875 1.4099 1.4021 1.4021 1.4762 1.3881 1.0862 1.3884 1.0963 1.3974 1.0902 1.3974 1.0902 1.4079 1.0915 1.0883 1.399 1.0895 1.399 1.0895 1.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 3 3 6 3 3 7 4 4 9 5 5 12 1 1 5 2 2 6 4 4 14 6 6 15 7 7 16 7 7 17 10 10 15 11 11 14 12 12 18 13 13 18 16 16 17 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 5 19 19 6 10 10 7 8 8 9 11 11 12 13 13 5 9 9 6 8 8 14 20 20 15 21 21 16 22 22 17 23 23 15 24 24 14 25 25 18 26 26 18 27 27 17 28 28 120.9775 119.656 119.3664 119.5133 119.5986 120.8881 114.7475 120.9166 124.3358 121.6647 118.7725 119.5628 119.7309 119.731 120.5362 120.1336 116.901 122.9655 122.1007 123.9369 113.9624 118.8714 120.6662 120.4624 120.5852 118.2083 121.2066 119.5252 120.1264 120.3413 119.5252 120.1264 120.3414 120.8963 119.7359 119.3679 119.9866 120.3068 119.7066 120.1292 119.8418 120.0275 120.1292 119.842 120.0274 120.1524 119.9232 119.9232 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 19 19 4 4 19 19 3 3 10 10 3 3 6 6 3 3 8 8 3 3 7 7 4 4 11 11 4 4 9 9 5 5 13 13 5 5 12 12 1 1 5 5 4 4 20 20 6 6 21 21 7 7 22 22 7 7 23 23 10 10 24 24 12 12 26 26 13 13 27 27 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 4 4 4 4 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 18 18 18 18 6 10 6 10 7 8 7 8 9 11 9 11 14 20 14 20 12 13 12 13 1 9 1 9 2 8 2 8 15 21 15 21 16 22 16 22 17 23 17 23 2 6 2 6 15 24 15 24 14 25 14 25 18 26 18 26 18 27 18 27 11 25 11 25 17 28 17 28 16 28 16 28 -0.0007 179.9989 179.9953 -0.0051 -179.9997 0.0001 0.0043 -179.9959 0.0002 179.9997 -179.9994 0.0001 -179.9995 0.0004 0.0002 -180.0 -90.2611 90.2308 89.7392 -89.769 -179.9978 0.0009 0.0019 -179.9993 -179.9917 0.0007 0.0089 -179.9988 -0.0004 179.9999 179.9991 -0.0006 179.9554 -1.0094 -0.5405 178.4947 -179.9555 1.0093 0.5404 -178.4948 -0.0103 179.9975 179.9909 -0.0013 -0.0001 -179.9999 -180.0 0.0003 0.0004 -179.9997 -179.9999 0.0 0.1567 179.7262 -178.8764 0.6932 -0.1564 -179.7259 178.8767 -0.6928 -0.0002 179.9999 179.9996 -0.0003 0.2235 179.8249 -179.3453 0.2561 -0.2236 -179.825 179.3451 -0.2564 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 160 168 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 28 28 28 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= 41721 LenC2= 7349 LenP2D= 24647. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 201 RedAO= T EigKep= 6.33D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00962 0.01007 0.01239 0.01574 0.01602 0.01677 0.01725 0.01733 0.01831 0.01857 0.02021 0.02037 0.02070 0.02086 0.02089 0.02099 0.02103 0.02106 0.02109 0.02112 0.02113 0.02115 0.02128 0.02151 0.02171 0.15703 0.15996 0.15997 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16067 0.19531 0.20610 0.22000 0.22006 0.22008 0.22588 0.23505 0.23952 0.24620 0.24993 0.25000 0.25005 0.25047 0.26171 0.30377 0.33665 0.34051 0.34107 0.34646 0.34787 0.34803 0.34848 0.34867 0.34882 0.35021 0.35272 0.39278 0.40839 0.41628 0.41708 0.42417 0.43302 0.43937 0.44573 0.44697 0.45406 0.45722 0.45846 0.46337 0.46593 0.47643 0.53022 0.74259 RFO step: Lambda=-1.16820431D-06. 1 2 0.00055384 0.00000058 0.00000047 0.00000028 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 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 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 3.67440 2.40669 2.64413 2.63245 1.93142 2.69653 2.68768 2.83034 2.62597 2.82167 2.68486 2.67991 2.67991 2.78589 2.65234 2.07287 2.65208 2.06891 2.66959 2.07070 2.66960 2.07070 2.69057 2.07001 2.06873 2.67267 2.06994 2.67267 2.06994 2.07034 2.15098 2.08239 2.04982 2.07047 2.10706 2.10566 2.00972 2.08348 2.18999 2.12278 2.07211 2.08830 2.09747 2.09749 2.08799 2.09299 2.03959 2.15061 2.13032 2.16480 1.98806 2.08508 2.09528 2.10282 2.10855 2.04490 2.12974 2.09625 2.08796 2.09878 2.09625 2.08797 2.09878 2.10305 2.08691 2.09323 2.09192 2.09931 2.09195 2.09696 2.08977 2.09644 2.09696 2.08977 2.09644 2.09196 2.09560 2.09560 -0.00007 3.14150 3.14157 -0.00005 -3.14152 0.00006 0.00003 -3.14158 -0.00011 3.14154 3.14151 -0.00003 -3.14155 0.00003 0.00001 -3.14159 -1.55960 1.55876 1.58202 -1.58281 -3.14149 0.00014 0.00009 -3.14147 3.14110 0.00027 -0.00055 -3.14138 0.00002 3.14159 -3.14152 0.00005 3.12104 -0.04138 0.00255 3.12332 -3.12104 0.04139 -0.00256 -3.12331 0.00052 3.14133 -3.14110 -0.00029 0.00000 3.14159 -3.14158 0.00001 -0.00001 3.14158 -3.14157 0.00002 -0.00268 3.13266 -3.12332 0.01202 0.00269 -3.13265 3.12331 -0.01202 0.00000 -3.14159 3.14159 0.00001 0.00279 3.13741 -3.13252 0.00210 -0.00279 -3.13742 3.13252 -0.00211 -0.00027 0.00025 0.00032 0.00019 -0.00010 -0.00004 -0.00001 -0.00001 0.00005 -0.00009 -0.00010 0.00000 0.00000 -0.00004 0.00000 -0.00006 -0.00005 0.00003 -0.00001 -0.00004 0.00000 -0.00004 -0.00008 0.00000 -0.00003 -0.00004 -0.00001 -0.00004 -0.00001 -0.00003 -0.00009 0.00001 0.00009 0.00005 -0.00010 0.00005 -0.00012 0.00002 0.00009 -0.00012 -0.00001 0.00013 0.00000 0.00000 0.00000 -0.00008 0.00019 -0.00011 -0.00022 -0.00003 0.00025 -0.00007 0.00008 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00049 -0.00011 0.00001 0.00004 0.00013 -0.00007 -0.00020 0.00011 -0.00028 -0.00003 -0.00004 -0.00004 -0.00060 -0.00005 -0.00001 -0.00005 -0.00001 -0.00006 -0.00001 -0.00006 -0.00001 -0.00008 -0.00002 -0.00002 -0.00005 -0.00002 -0.00005 -0.00002 -0.00002 0.00006 -0.00001 -0.00005 -0.00005 0.00012 -0.00006 0.00008 -0.00013 0.00004 -0.00014 0.00000 0.00014 0.00001 0.00001 -0.00001 -0.00021 0.00021 0.00000 -0.00016 -0.00011 0.00026 0.00004 -0.00001 -0.00004 0.00000 -0.00013 0.00013 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00005 0.00004 0.00002 -0.00001 -0.00001 0.00001 -0.00003 0.00001 0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00004 0.00002 -0.00004 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00013 0.00002 -0.00010 0.00001 0.00013 -0.00002 0.00010 0.00004 -0.00002 0.00004 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00001 0.00007 0.00011 0.00005 0.00001 -0.00007 -0.00011 0.00000 0.00000 0.00000 0.00000 0.00009 0.00006 0.00005 0.00001 -0.00009 -0.00006 -0.00005 -0.00001 -0.00141 0.00012 0.00081 0.00042 -0.00024 -0.00014 0.00002 0.00011 0.00005 -0.00021 -0.00022 0.00004 0.00004 0.00016 0.00006 -0.00015 -0.00007 0.00009 0.00003 -0.00009 0.00003 -0.00009 -0.00012 0.00002 -0.00006 -0.00003 -0.00001 -0.00004 -0.00001 -0.00006 -0.00028 -0.00011 0.00039 0.00027 -0.00048 0.00021 -0.00051 0.00017 0.00034 -0.00046 -0.00003 0.00049 0.00001 0.00001 0.00001 -0.00023 0.00071 -0.00047 -0.00077 0.00000 0.00078 -0.00031 0.00039 -0.00008 -0.00002 -0.00001 0.00003 -0.00001 0.00006 -0.00003 -0.00001 0.00006 -0.00003 0.00013 0.00003 -0.00016 0.00001 -0.00004 0.00003 -0.00002 0.00008 -0.00007 -0.00002 0.00008 -0.00007 0.00006 -0.00003 -0.00003 0.00037 0.00052 -0.00007 0.00007 -0.00048 -0.00035 -0.00004 0.00009 0.00044 0.00024 0.00030 0.00009 -0.00020 -0.00013 -0.00006 0.00002 -0.00075 0.00067 -0.00088 0.00054 -0.00028 -0.00052 -0.00014 -0.00037 0.00191 -0.00117 0.00212 -0.00096 -0.00007 0.00004 -0.00028 -0.00016 0.00065 0.00151 -0.00076 0.00010 -0.00066 -0.00151 0.00075 -0.00009 -0.00216 0.00099 -0.00193 0.00122 0.00000 0.00003 -0.00007 -0.00004 0.00002 0.00005 -0.00010 -0.00008 0.00072 0.00040 -0.00015 -0.00047 -0.00070 -0.00039 0.00015 0.00047 0.00002 -0.00001 -0.00001 -0.00004 -0.00066 -0.00004 -0.00034 0.00028 0.00065 0.00004 0.00034 -0.00028 -0.00143 0.00061 0.00070 0.00043 -0.00020 -0.00001 -0.00005 -0.00009 0.00016 -0.00048 -0.00025 0.00000 0.00000 -0.00044 0.00001 -0.00017 -0.00012 0.00008 -0.00003 -0.00010 -0.00003 -0.00010 -0.00020 0.00000 -0.00008 -0.00009 -0.00004 -0.00009 -0.00004 -0.00008 -0.00022 -0.00012 0.00034 0.00021 -0.00036 0.00015 -0.00043 0.00005 0.00038 -0.00060 -0.00003 0.00063 0.00001 0.00002 0.00000 -0.00044 0.00092 -0.00048 -0.00093 -0.00011 0.00104 -0.00027 0.00038 -0.00012 -0.00002 -0.00014 0.00015 -0.00001 0.00005 -0.00002 -0.00001 0.00005 -0.00002 0.00013 -0.00002 -0.00012 0.00003 -0.00005 0.00002 0.00000 0.00006 -0.00006 0.00000 0.00006 -0.00006 0.00004 -0.00002 -0.00002 0.00037 0.00051 -0.00007 0.00007 -0.00047 -0.00034 -0.00004 0.00009 0.00044 0.00023 0.00030 0.00009 -0.00020 -0.00013 -0.00006 0.00002 -0.00074 0.00065 -0.00087 0.00052 -0.00027 -0.00051 -0.00013 -0.00037 0.00188 -0.00115 0.00208 -0.00094 -0.00007 0.00004 -0.00027 -0.00016 0.00064 0.00138 -0.00075 0.00000 -0.00065 -0.00138 0.00074 0.00001 -0.00212 0.00097 -0.00190 0.00120 0.00000 0.00003 -0.00007 -0.00004 0.00002 0.00004 -0.00010 -0.00008 0.00067 0.00039 -0.00008 -0.00036 -0.00065 -0.00038 0.00009 0.00036 0.00002 -0.00001 -0.00001 -0.00004 -0.00057 0.00001 -0.00029 0.00029 0.00056 -0.00002 0.00029 -0.00029 3.67297 2.40730 2.64483 2.63288 1.93122 2.69652 2.68763 2.83025 2.62613 2.82119 2.68462 2.67991 2.67991 2.78545 2.65235 2.07270 2.65196 2.06899 2.66956 2.07060 2.66957 2.07060 2.69037 2.07001 2.06866 2.67258 2.06991 2.67258 2.06991 2.07027 2.15075 2.08227 2.05016 2.07068 2.10670 2.10581 2.00929 2.08353 2.19037 2.12218 2.07208 2.08893 2.09749 2.09751 2.08798 2.09255 2.04051 2.15013 2.12939 2.16469 1.98910 2.08482 2.09566 2.10271 2.10853 2.04476 2.12989 2.09624 2.08801 2.09876 2.09624 2.08802 2.09875 2.10318 2.08689 2.09311 2.09195 2.09926 2.09197 2.09695 2.08983 2.09638 2.09695 2.08983 2.09639 2.09200 2.09558 2.09558 0.00029 -3.14118 3.14150 0.00002 3.14120 -0.00028 -0.00001 -3.14149 0.00033 -3.14141 -3.14138 0.00006 3.14143 -0.00010 -0.00004 -3.14158 -1.56033 1.55942 1.58114 -1.58229 3.14142 -0.00037 -0.00005 3.14134 -3.14021 -0.00088 0.00154 3.14086 -0.00005 -3.14156 3.14140 -0.00011 3.12168 -0.04000 0.00181 3.12332 -3.12169 0.04001 -0.00182 -3.12330 -0.00161 -3.14088 3.14018 0.00091 0.00000 -3.14157 3.14154 -0.00003 0.00001 -3.14156 3.14152 -0.00006 -0.00201 3.13305 -3.12340 0.01166 0.00204 -3.13302 3.12340 -0.01166 0.00001 3.14159 3.14158 -0.00003 0.00222 3.13743 -3.13282 0.00239 -0.00223 -3.13744 3.13281 -0.00240 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000320 0.000063 0.002214 0.000554 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.297043e-06 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 1 2 3 3 3 4 4 5 5 6 6 7 7 8 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 8 9 4 5 19 6 10 7 8 9 11 12 13 9 14 20 15 21 16 22 17 23 15 24 25 18 26 18 27 28 1.9444 1.2736 1.3992 1.393 1.0221 1.4269 1.4223 1.4978 1.3896 1.4932 1.4208 1.4181 1.4181 1.4742 1.4036 1.0969 1.4034 1.0948 1.4127 1.0958 1.4127 1.0958 1.4238 1.0954 1.0947 1.4143 1.0954 1.4143 1.0954 1.0956 -DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 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 4 4 5 3 3 6 3 3 7 4 4 9 5 5 12 1 1 5 2 2 6 4 4 14 6 6 15 7 7 16 7 7 17 10 10 15 11 11 14 12 12 18 13 13 18 16 16 17 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 5 19 19 6 10 10 7 8 8 9 11 11 12 13 13 5 9 9 6 8 8 14 20 20 15 21 21 16 22 22 17 23 23 15 24 24 14 25 25 18 26 26 18 27 27 17 28 28 123.242 119.312 117.446 118.629 120.7256 120.6454 115.1483 119.3746 125.4771 121.6262 118.723 119.6508 120.1765 120.1773 119.6329 119.9195 116.8598 123.2206 122.0585 124.034 113.9075 119.4663 120.0507 120.4829 120.8111 117.1641 122.0248 120.1063 119.6315 120.2513 120.1062 119.6319 120.2511 120.4958 119.5712 119.933 119.8584 120.2817 119.8599 120.1468 119.735 120.1172 120.1468 119.735 120.1172 119.8605 120.0692 120.0691 -DE/DX = -0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 5 19 19 4 4 19 19 3 3 10 10 3 3 6 6 3 3 8 8 3 3 7 7 4 4 11 11 4 4 9 9 5 5 13 13 5 5 12 12 1 1 5 5 4 4 20 20 6 6 21 21 7 7 22 22 7 7 23 23 10 10 24 24 12 12 26 26 13 13 27 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 4 4 4 4 5 5 5 5 6 6 6 6 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 9 9 9 9 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 18 18 18 6 10 6 10 7 8 7 8 9 11 9 11 14 20 14 20 12 13 12 13 1 9 1 9 2 8 2 8 15 21 15 21 16 22 16 22 17 23 17 23 2 6 2 6 15 24 15 24 14 25 14 25 18 26 18 26 18 27 18 27 11 25 11 25 17 28 17 28 16 28 16 -0.0042 -180.0056 179.9986 -0.0028 180.0044 0.0034 0.0016 -179.9993 -0.006 -180.0029 -180.0046 -0.0015 180.0023 0.0015 0.0008 -179.9999 -89.3582 89.3106 90.6428 -90.6883 180.0061 0.0078 0.005 180.0068 -180.0281 0.0155 -0.0313 180.0123 0.0013 -180.0004 180.0044 0.0026 178.8224 -2.3709 0.1462 178.953 -178.8226 2.3715 -0.1465 -178.9524 0.0298 -180.0148 180.028 -0.0165 0.0001 -180.0002 180.0008 0.0006 -0.0004 -180.0009 180.0014 0.001 -0.1535 179.4881 -178.9528 0.6888 0.1539 -179.4874 178.9524 -0.6889 -0.0003 180.0002 180.0 0.0004 0.1598 179.7606 -179.4804 0.1204 -0.16 -179.7608 179.4799 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 290.0705999999998 AuxInfo=1/0/N:18,16,17,15,14,12,13,11,10,7,6,4,8,5,9,1,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:28BrO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s5;s2s6s8;s4;s6;s7;s7;s10;s11s14;s12;s13;s16s17;s3;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.081863 0.000000 4.149102 4.099984 0.000000 4.716649 3.634495 1.413514 0.000000 2.826936 3.605765 1.402974 2.451080 0.000000 4.225535 2.367247 2.438395 1.409048 2.829856 0.000000 3.172570 4.894569 2.432853 3.759279 1.485215 4.310155 0.000000 1.885946 2.377433 2.405736 2.830704 1.362153 2.485088 2.518639 0.000000 2.873223 1.213525 2.886469 2.529556 2.494614 1.487511 3.885228 1.476239 0.000000 6.131656 4.822919 2.445308 1.415824 3.736426 2.457285 4.873746 4.245796 3.829257 0.000000 5.377028 2.834933 3.719047 2.426016 4.239515 1.409869 5.718374 3.791510 2.503964 2.814572 0.000000 3.742118 5.662237 3.283448 4.577149 2.497442 5.150487 1.402103 3.380962 4.715412 5.600622 6.526714 0.000000 3.742562 5.662548 3.283201 4.576948 2.497445 5.150455 1.402105 3.381176 4.715568 5.600299 6.526667 2.435049 0.000000 6.941422 5.038387 3.705132 2.414371 4.865338 2.809413 6.129293 5.090552 4.296802 1.388084 2.421491 6.863295 6.863013 0.000000 6.627757 4.222052 4.208325 2.794812 5.074165 2.430498 6.490415 4.914912 3.784078 2.432252 1.388387 7.267139 7.266976 1.407876 0.000000 4.681796 6.952101 4.522685 5.877991 3.777819 6.513879 2.418622 4.649199 6.045145 6.821615 7.900121 1.397402 2.803172 8.132253 8.612613 0.000000 4.682146 6.952350 4.522505 5.877834 3.777819 6.513852 2.418622 4.649352 6.045264 6.821350 7.900081 2.803172 1.397400 8.132015 8.612474 2.425019 0.000000 5.087792 7.514477 5.027650 6.429127 4.275838 7.097156 2.790623 5.167728 6.610133 7.354788 8.503125 2.423341 2.423340 8.695956 9.210673 1.399012 1.399013 0.000000 4.925891 5.118264 1.018354 2.111760 2.099203 3.358138 2.565920 3.316501 3.904739 2.639483 4.533326 3.259609 3.259247 4.018114 4.795264 4.316109 4.315836 4.755328 0.000000 6.725079 5.778555 2.684215 2.180151 4.083784 3.442048 4.957313 4.868377 4.707262 1.086182 3.900749 5.595638 5.595211 2.152976 3.417998 6.685365 6.685009 7.166355 2.445426 0.000000 5.441876 2.509935 4.591681 3.411405 4.866649 2.156535 6.347179 4.135228 2.682058 3.910715 1.096260 7.145157 7.145198 3.424720 2.169473 8.522564 8.522595 9.133047 5.480498 4.996896 0.000000 3.877024 5.463197 3.359852 4.463867 2.708214 4.955248 2.165389 3.411751 4.564008 5.457328 6.253017 1.090220 3.421816 6.634259 6.982691 2.163442 3.893249 3.413258 3.438086 5.519211 6.842998 0.000000 3.877785 5.463768 3.359421 4.463499 2.708217 4.955187 2.165389 3.412126 4.564295 5.456737 6.252928 3.421814 1.090219 6.633739 6.982387 3.893248 2.163439 3.413257 3.437475 5.518440 6.843072 4.320340 0.000000 8.016333 6.107204 4.590981 3.407918 5.838080 3.900845 7.022155 6.154350 5.388152 2.149677 3.404831 7.712415 7.712077 1.091496 2.163495 8.930858 8.930566 9.479733 4.731472 2.480160 4.321542 7.479383 7.478761 0.000000 7.528379 4.891031 5.296543 3.883030 6.138671 3.418344 7.567839 5.892110 4.656249 3.411624 2.153328 8.334420 8.334263 2.164468 1.088253 9.687560 9.687424 10.296405 5.866773 4.308364 2.505554 8.014449 8.014158 2.482462 0.000000 5.403608 7.673760 5.338160 6.642887 4.652948 7.272256 3.406937 5.459997 6.808168 7.533079 8.625369 2.157552 3.892671 8.823623 9.316194 1.089528 3.411993 2.160981 5.102270 7.363859 9.235394 2.490314 4.982699 9.591110 10.375198 0.000000 5.404147 7.674163 5.337892 6.642643 4.652950 7.272216 3.406938 5.460229 6.808358 7.532656 8.625306 3.892671 2.157551 8.823237 9.315969 3.411992 1.089528 2.160980 5.101864 7.363289 9.235449 4.982700 2.490314 9.590631 10.374977 4.311149 0.000000 6.023529 8.566467 6.088440 7.495908 5.365554 8.186182 3.880339 6.235500 7.686774 8.377192 9.591549 3.409775 3.409774 9.732212 10.283420 2.160024 2.160025 1.089717 5.753915 8.127396 10.221541 4.312435 4.312434 10.485337 11.370328 2.487826 2.487825 0.000000 0.5395138 0.2422942 0.1777455 -9.94746 -9.93557 -9.92359 -9.92232 -9.92230 -9.92198 -9.92138 -9.92008 -9.91977 -9.91957 -9.91280 -9.91203 -0.96141 -0.91303 -0.81025 -0.79294 -0.77750 -0.72458 -0.71536 -0.69708 -0.68769 -0.67556 -0.60453 -0.58216 -0.56813 -0.56674 -0.55082 -0.51141 -0.50068 -0.48849 -0.46302 -0.43083 -0.43063 -0.42298 -0.41217 -0.39913 -0.39834 -0.39463 -0.39238 -0.37268 -0.35443 -0.34710 -0.34604 -0.33241 -0.33192 -0.32067 -0.31758 -0.31721 -0.28038 -0.25392 -0.24626 -0.24188 -0.23526 -0.23426 -0.19489 -0.19322 -0.07980 -0.05683 -0.05460 -0.05016 -0.02960 -0.02332 0.04115 0.04444 0.05622 0.05855 0.06748 0.08094 0.09166 0.09733 0.12025 0.12429 0.12608 0.12633 0.12865 0.13354 0.15442 0.15887 0.16351 0.17743 0.19074 0.19702 0.19783 0.20615 0.21500 0.21813 0.24610 0.25090 0.25379 0.26053 0.26425 0.28093 0.28445 0.28773 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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 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.21188 0.79720 1.21724 1.09796 1.35502 0.38043 0.27624 0.53344 0.02964 0.01886 0.02456 1.13242 0.85924 0.97024 0.84632 1.29235 1.11946 1.00083 0.39661 0.22423 0.35333 1.15912 0.83113 0.82200 0.75961 0.97593 0.98376 1.16088 0.11190 0.18542 0.46959 1.17435 0.81383 0.76371 0.31890 0.81892 0.96436 0.80536 0.02272 -0.15122 0.18814 1.17434 0.81379 0.76047 0.31679 0.90593 0.87474 0.80307 -0.05674 -0.06341 0.18307 1.17428 0.81379 0.75107 0.46102 0.93018 0.90066 0.80915 -0.03509 -0.20725 0.24410 1.17429 0.81383 0.74991 0.43558 0.89269 0.80133 0.93419 -0.11304 0.25802 -0.15596 1.17436 0.81381 0.72466 0.82947 0.87147 0.84855 0.87424 0.04895 0.03163 0.32623 1.17442 0.81377 0.78420 0.22707 0.91535 0.89398 0.74238 -0.03047 0.04926 0.15561 1.17430 0.81409 0.74746 0.52157 0.92925 0.92166 0.79748 0.09357 0.15095 0.25961 1.17437 0.81398 0.75520 0.55473 0.92139 0.96639 0.73260 0.07974 0.14205 0.21327 1.17437 0.81398 0.75436 0.53482 0.92257 0.76566 0.93532 0.06274 0.21464 0.16902 1.17437 0.81398 0.75436 0.53482 0.92257 0.76566 0.93532 0.06277 0.21465 0.16900 1.17440 0.81410 0.75826 0.52471 0.92795 0.94100 0.74562 0.01187 0.07156 0.23409 1.17436 0.81412 0.75215 0.53362 0.94949 0.91416 0.76632 0.16224 -0.04783 0.24404 1.17439 0.81411 0.75616 0.51356 0.91854 0.76074 0.94155 0.02573 0.22553 0.09366 1.17439 0.81411 0.75616 0.51356 0.91853 0.76074 0.94155 0.02571 0.22558 0.09363 1.17440 0.81413 0.75680 0.52476 0.93999 0.75918 0.91795 0.14966 0.23372 -0.03567 0.49242 0.18278 0.51891 0.24134 0.50894 0.21147 0.51653 0.22968 0.51653 0.22968 0.51738 0.24834 0.51819 0.24262 0.51811 0.24469 0.51811 0.24470 0.51808 0.24411 -2.0212 6.8250 0.0020 7.1180 -94.4030 -120.6598 -109.5223 5.9372 0.0009 -0.0058 13.7920 -12.4647 -1.3273 5.9372 0.0009 -0.0058 24.8759 127.9674 0.0720 10.1049 58.6800 0.0355 -17.7799 22.1700 0.0402 0.0179 -4509.8816 -1770.5572 -345.8524 -111.8321 -0.0766 70.4680 -0.1792 -0.0605 -0.2340 -1180.9791 -919.5518 -370.7794 -0.1088 0.0557 -55.9296 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 0 290.0705999999998 AuxInfo=1/0/N:18,16,17,15,14,12,13,11,10,7,6,4,8,5,9,1,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:28BrO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s5;s2s6s8;s4;s6;s7;s7;s10;s11s14;s12;s13;s16s17;s3;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.139876 0.000000 4.202824 4.154198 0.000000 4.786363 3.711526 1.399211 0.000000 2.899502 3.689423 1.393034 2.456684 0.000000 4.284504 2.422856 2.430479 1.426941 2.847881 0.000000 3.262101 4.994158 2.440720 3.768482 1.497754 4.339637 0.000000 1.944409 2.428370 2.402207 2.841967 1.389604 2.487384 2.567124 0.000000 2.923067 1.273566 2.880657 2.549554 2.519736 1.493164 3.926938 1.474232 0.000000 6.208074 4.897337 2.452372 1.422257 3.748375 2.475464 4.884251 4.263808 3.852102 0.000000 5.442394 2.876225 3.721601 2.450171 4.268250 1.420769 5.757993 3.804304 2.519351 2.834774 0.000000 3.855333 5.785455 3.303480 4.596426 2.527798 5.196729 1.418147 3.452184 4.779804 5.614810 6.582467 0.000000 3.855980 5.785668 3.303104 4.596069 2.527809 5.196639 1.418148 3.452516 4.780113 5.614232 6.582311 2.451748 0.000000 7.032005 5.114960 3.724891 2.440637 4.897163 2.840034 6.161354 5.122708 4.333086 1.403555 2.446709 6.900365 6.899826 0.000000 6.710460 4.279108 4.224802 2.825741 5.111103 2.455769 6.533741 4.942506 3.814389 2.454667 1.403421 7.321519 7.321162 1.423790 0.000000 4.820492 7.098066 4.556158 5.905601 3.824438 6.574398 2.452889 4.742281 6.129979 6.837782 7.969327 1.412687 2.827973 8.171450 8.675140 0.000000 4.821007 7.098240 4.555888 5.905327 3.824447 6.574329 2.452890 4.742523 6.130220 6.837312 7.969201 2.827972 1.412690 8.170999 8.674843 2.447942 0.000000 5.239979 7.673414 5.069444 6.463261 4.331916 7.166815 2.834338 5.273014 6.706574 7.374908 8.581267 2.450065 2.450067 8.739340 9.280002 1.414316 1.414314 0.000000 4.972437 5.176011 1.022062 2.098246 2.073070 3.356890 2.540553 3.311584 3.902445 2.647072 4.542879 3.240796 3.240173 4.040655 4.817824 4.307403 4.306939 4.752964 0.000000 6.802559 5.861923 2.698367 2.188271 4.090249 3.467555 4.954166 4.889465 4.735333 1.096916 3.931687 5.589445 5.588706 2.176051 3.451691 6.674485 6.673872 7.156440 2.455975 0.000000 5.482611 2.512754 4.581137 3.427183 4.883007 2.153486 6.377227 4.129872 2.678900 3.929108 1.094820 7.194923 7.194912 3.453974 2.190385 8.589198 8.589191 9.209901 5.478184 5.025959 0.000000 3.973544 5.576842 3.379752 4.485934 2.734682 4.999745 2.179096 3.471808 4.622124 5.476857 6.307406 1.095765 3.443241 6.675393 7.038108 2.180849 3.923617 3.444178 3.426746 5.522133 6.890271 0.000000 3.974654 5.577236 3.379109 4.485296 2.734708 4.999586 2.179101 3.472397 4.622694 5.475818 6.307126 3.443244 1.095766 6.674415 7.037458 3.923619 2.180850 3.444178 3.425712 5.520819 6.890256 4.345966 0.000000 8.109483 6.187986 4.612927 3.433654 5.868190 3.935431 7.048683 6.188635 5.428452 2.165031 3.437641 7.740334 7.739693 1.095402 2.187132 8.956316 8.955767 9.507306 4.755673 2.500598 4.362968 7.513385 7.512224 0.000000 7.612799 4.941255 5.319527 3.920448 6.181899 3.448075 7.617985 5.923866 4.690308 3.442193 2.171967 8.395976 8.395619 2.185785 1.094726 9.757303 9.757000 10.372992 5.897163 4.351178 2.536065 8.076904 8.076256 2.515425 0.000000 5.542441 7.821032 5.373187 6.670602 4.700973 7.333312 3.443561 5.553834 6.894670 7.547658 8.694646 2.174974 3.923319 8.860134 9.377230 1.095366 3.441683 2.180549 5.097719 7.350702 9.303299 2.508047 5.018924 9.612609 10.443239 0.000000 5.543233 7.821310 5.372783 6.670173 4.700986 7.333202 3.443562 5.554199 6.895050 7.546905 8.694442 3.923318 2.174976 8.859398 9.376742 3.441684 1.095366 2.180548 5.097026 7.349716 9.303287 5.018922 2.508046 9.611702 10.442737 4.348696 0.000000 6.183268 8.734101 6.135907 7.533444 5.427492 8.261180 3.929906 6.348143 7.790893 8.398017 9.674626 3.442563 3.442564 9.775559 10.355225 2.180209 2.180207 1.095578 5.758067 8.115915 10.304937 4.349418 4.349417 10.510500 11.449232 2.512873 2.512870 0.000000 0.5108187 0.2392403 0.1730959 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= 197 197 197 197 197 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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= 41721 LenC2= 7335 LenP2D= 24532. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 201 RedAO= T EigKep= 6.63D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 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= 197 197 197 197 197 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -719.737498095387 -719.118636116066 0.618861979321 -719.764409232209 -0.645773116144 -720.000204471369 -0.235795239160 -720.009150851219 -0.008946379850 -720.019949064681 -0.010798213462 -720.020222827767 -0.000273763085 -720.020481804125 -0.000258976358 -720.020570115833 -0.000088311708 -720.020585893063 -0.000015777231 -720.020589596428 -0.000003703365 -720.020590090483 -0.000000494055 -720.020590136242 -0.000000045758 -720.020590141099 -0.000000004857 -720.020590141344 -0.000000000245 -720.020590141368 -0.000000000024 -720.020590141367 0.000000000000 -720.020590141 17 7.083294375779e+02 -3.954357753603e+03 1.383839310906e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=210338775. IVT= 142221 IEndB= 142221 NGot= 402653184 MDV= 196435513 LenX= 196435513 LenY= 196394671 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= 20301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -7.95220916e-01 2.68516262e+00 7.93330624e-04 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 35 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.012755187 -0.019262329 -0.000006242 0.033673126 -0.078216420 -0.000022536 0.010858589 -0.016062768 -0.000004960 -0.017193207 0.014044797 0.000002746 -0.003452958 0.029086029 0.000008441 -0.003239410 -0.004194952 -0.000006674 0.009837277 -0.002465278 -0.000000434 0.017848007 -0.001830465 -0.000005719 -0.029559164 0.066570257 0.000030646 -0.005229688 -0.001191436 0.000000442 0.003238011 -0.011282208 -0.000003835 0.002670481 0.000444420 0.007050972 0.002674230 0.000453389 -0.007049041 0.008384340 0.010380167 0.000003527 0.009881428 -0.000883435 0.000000237 -0.005444311 0.001128576 0.009577313 -0.005447289 0.001140184 -0.009574974 -0.011097712 0.002377615 -0.000000429 -0.002131409 0.000884694 -0.000000435 -0.003522153 0.005912353 0.000001793 -0.001992497 0.000204197 0.000000125 0.002184845 -0.000475198 0.002723596 0.002185409 -0.000472743 -0.002725060 0.001251371 0.002675468 0.000000517 0.004413196 -0.000471583 -0.000000135 -0.002032624 0.000375693 0.003463239 -0.002032132 0.000379559 -0.003463216 -0.003970570 0.000751418 0.000000095 0.078216420 0.013955860 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -720.030339932026 -720.030333353175 0.000006578851 -720.030328911444 0.000004441731 -720.030376982019 -0.000048070575 -720.030384018724 -0.000007036705 -720.030384221122 -0.000000202398 -720.030384256514 -0.000000035392 -720.030384258508 -0.000000001994 -720.030384258624 -0.000000000116 -720.030384258666 -0.000000000042 -720.030384258668 -0.000000000002 -720.030384259 11 7.075500574072e+02 -3.929796995033e+03 1.371986701423e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=210338775. IVT= 142221 IEndB= 142221 NGot= 402653184 MDV= 196435513 LenX= 196435513 LenY= 196394671 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= 20301 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 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 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23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.21366 0.78971 1.21739 1.08281 1.35495 0.39468 0.28470 0.54277 0.02975 0.01813 0.02511 1.13254 0.85915 0.97417 0.87219 1.27946 1.08339 1.00248 0.41195 0.25009 0.37055 1.15911 0.83113 0.82431 0.75027 0.98386 0.98911 1.15431 0.09801 0.18752 0.46225 1.17435 0.81386 0.76307 0.32432 0.81987 0.95987 0.80623 0.02730 -0.15278 0.18893 1.17436 0.81383 0.75986 0.35143 0.90114 0.86852 0.79980 -0.06355 -0.05697 0.19227 1.17432 0.81382 0.75003 0.47978 0.92543 0.89123 0.80341 -0.03366 -0.21319 0.24555 1.17433 0.81387 0.74853 0.45583 0.88235 0.79977 0.92637 -0.11389 0.25560 -0.15520 1.17445 0.81384 0.72577 0.83254 0.85869 0.82568 0.86413 0.04000 0.04632 0.31627 1.17450 0.81383 0.78107 0.27506 0.90202 0.87828 0.73422 -0.02741 0.03345 0.17446 1.17432 0.81411 0.74649 0.53440 0.92265 0.91387 0.79607 0.08762 0.14211 0.26242 1.17440 0.81400 0.75601 0.56342 0.91465 0.96430 0.72772 0.08045 0.13991 0.21399 1.17441 0.81401 0.75430 0.55013 0.91359 0.76173 0.92918 0.06232 0.21806 0.16389 1.17441 0.81401 0.75429 0.55014 0.91360 0.76172 0.92918 0.06238 0.21807 0.16386 1.17443 0.81413 0.75822 0.53689 0.91931 0.93613 0.74150 0.01456 0.07194 0.23742 1.17439 0.81414 0.75220 0.54546 0.94423 0.90569 0.76083 0.15777 -0.04238 0.24707 1.17442 0.81414 0.75613 0.52443 0.90869 0.75865 0.93576 0.02928 0.22713 0.09110 1.17442 0.81414 0.75613 0.52443 0.90868 0.75865 0.93576 0.02924 0.22718 0.09108 1.17443 0.81416 0.75694 0.53718 0.93324 0.75521 0.91001 0.14719 0.23534 -0.03286 0.49104 0.18022 0.51420 0.25304 0.50849 0.20845 0.51388 0.23664 0.51388 0.23665 0.51508 0.25189 0.51491 0.24886 0.51511 0.25049 0.51511 0.25049 0.51512 0.24936 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 Br O N C C C C C C C C C C C C C C C H H H H H H H H H H 0.046338 -0.235958 -0.439871 0.274977 0.259315 0.163278 0.212437 -0.497692 0.260524 -0.394077 -0.348839 -0.341619 -0.341670 -0.204531 -0.259404 -0.219727 -0.219722 -0.230850 0.328735 0.232760 0.283067 0.249477 0.249474 0.233027 0.236230 0.234401 0.234399 0.235520 0.00000 -8.93056149e-01 2.90581686e+00 1.01219100e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2699 7.3858 0.0026 7.7268 -93.8201 -122.4424 -109.8735 6.6480 0.0015 -0.0099 14.8919 -13.7304 -1.1615 6.6480 0.0015 -0.0099 20.4377 139.0483 0.0645 6.4505 66.9130 0.0358 -20.0377 25.0805 0.0396 0.0148 -4540.2679 -1877.3004 -349.8568 -104.1776 -0.0824 100.2030 -0.1730 -0.0371 -0.2159 -1212.1641 -931.6310 -388.8077 -0.1341 0.0799 -53.5482 0 -720.0303843 4.74E-9 1.484E-4 11.0717449,-10.2082122,-0.8635327,4.9426625,0.0011235,-0.0073258 C01 [X(C15H10Br1N1O1)] -0.8930561 2.9058169 0.0010122 @ 0.000101199 0.000263677 -0.000000310 0.000172253 -0.000200508 0.000038246 -0.000377901 0.000410430 -0.000000701 0.000390684 -0.000225668 0.000001422 -0.000079107 -0.000301212 0.000002146 0.000272169 -0.000231045 0.000028623 0.000037460 0.000202703 -0.000002101 -0.000071048 -0.000517155 0.000031600 -0.000335581 0.000632236 -0.000098274 -0.000155260 0.000127609 -0.000001886 -0.000064337 0.000127543 0.000002998 0.000005248 -0.000084099 0.000026465 0.000005384 -0.000081601 -0.000025893 0.000010694 -0.000111339 0.000000095 -0.000026742 0.000043948 -0.000001840 -0.000004223 0.000039815 -0.000010332 -0.000004795 0.000039344 0.000010220 0.000005197 -0.000048282 -0.000000232 0.000082993 -0.000070017 0.000000455 0.000063149 -0.000041806 0.000000163 0.000000399 -0.000030352 -0.000001046 -0.000017414 0.000029041 -0.000028097 -0.000017639 0.000028943 0.000028032 0.000012459 -0.000008928 0.000000299 -0.000027027 -0.000005102 -0.000000169 -0.000002812 0.000003699 -0.000016519 -0.000002988 0.000003542 0.000016572 0.000027584 0.000004587 0.000000062 290.0705999999998 AuxInfo=1/0/N:18,16,17,15,14,12,13,11,10,7,6,4,8,5,9,1,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:28BrO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s5;s2s6s8;s4;s6;s7;s7;s10;s11s14;s12;s13;s16s17;s3;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000224423 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C15H10BrNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 290.0705999999998 0 1 AuxInfo=1/0/N:18,16,17,15,14,12,13,11,10,7,6,4,8,5,9,1,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:28BrO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s5;s2s6s8;s4;s6;s7;s7;s10;s11s14;s12;s13;s16s17;s3;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4428.inp" -scrdir="/scratch/" chk=000224423-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 000224423 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 79 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 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 0 0 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 (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| 0.000692 0.000161 0.016151 0.004242 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.808662e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1130.2298364521 201 467 201 61 61 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 28 28 28 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 0 290.0705999999998 AuxInfo=1/0/N:18,16,17,15,14,12,13,11,10,7,6,4,8,5,9,1,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:28BrO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s5;s2s6s8;s4;s6;s7;s7;s10;s11s14;s12;s13;s16s17;s3;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.139876 0.000000 4.202824 4.154197 0.000000 4.786363 3.711526 1.399211 0.000000 2.899502 3.689422 1.393035 2.456684 0.000000 4.284504 2.422856 2.430479 1.426941 2.847881 0.000000 3.262101 4.994158 2.440720 3.768483 1.497753 4.339636 0.000000 1.944409 2.428370 2.402207 2.841968 1.389604 2.487384 2.567124 0.000000 2.923067 1.273566 2.880656 2.549555 2.519736 1.493164 3.926938 1.474232 0.000000 6.208074 4.897338 2.452372 1.422257 3.748376 2.475464 4.884251 4.263809 3.852102 0.000000 5.442394 2.876225 3.721600 2.450170 4.268249 1.420769 5.757992 3.804304 2.519351 2.834773 0.000000 3.855333 5.785455 3.303480 4.596426 2.527798 5.196729 1.418147 3.452184 4.779804 5.614810 6.582466 0.000000 3.855981 5.785668 3.303104 4.596070 2.527810 5.196639 1.418148 3.452517 4.780114 5.614233 6.582311 2.451748 0.000000 7.032005 5.114960 3.724891 2.440636 4.897163 2.840034 6.161354 5.122709 4.333086 1.403556 2.446709 6.900366 6.899827 0.000000 6.710460 4.279108 4.224802 2.825741 5.111103 2.455769 6.533741 4.942507 3.814389 2.454667 1.403421 7.321519 7.321162 1.423790 0.000000 4.820492 7.098066 4.556158 5.905601 3.824438 6.574398 2.452889 4.742281 6.129979 6.837782 7.969326 1.412687 2.827972 8.171450 8.675140 0.000000 4.821008 7.098241 4.555889 5.905328 3.824448 6.574330 2.452891 4.742524 6.130221 6.837313 7.969201 2.827972 1.412690 8.171000 8.674843 2.447943 0.000000 5.239979 7.673414 5.069444 6.463261 4.331915 7.166814 2.834338 5.273014 6.706574 7.374908 8.581266 2.450065 2.450066 8.739340 9.280002 1.414316 1.414314 0.000000 4.972437 5.176011 1.022062 2.098246 2.073070 3.356890 2.540553 3.311584 3.902445 2.647072 4.542879 3.240796 3.240173 4.040655 4.817824 4.307403 4.306939 4.752964 0.000000 6.802560 5.861924 2.698368 2.188271 4.090249 3.467555 4.954167 4.889466 4.735334 1.096916 3.931687 5.589446 5.588707 2.176051 3.451692 6.674485 6.673872 7.156440 2.455975 0.000000 5.482611 2.512754 4.581137 3.427183 4.883007 2.153486 6.377227 4.129872 2.678900 3.929108 1.094821 7.194923 7.194912 3.453975 2.190385 8.589198 8.589192 9.209901 5.478184 5.025960 0.000000 3.973544 5.576843 3.379753 4.485934 2.734683 4.999746 2.179096 3.471809 4.622125 5.476858 6.307406 1.095765 3.443241 6.675393 7.038109 2.180849 3.923618 3.444178 3.426746 5.522134 6.890271 0.000000 3.974654 5.577236 3.379109 4.485297 2.734708 4.999586 2.179101 3.472398 4.622695 5.475818 6.307126 3.443244 1.095767 6.674415 7.037458 3.923619 2.180850 3.444178 3.425713 5.520819 6.890257 4.345967 0.000000 8.109483 6.187986 4.612927 3.433653 5.868190 3.935430 7.048683 6.188635 5.428452 2.165030 3.437640 7.740334 7.739693 1.095402 2.187132 8.956316 8.955767 9.507305 4.755673 2.500598 4.362968 7.513385 7.512224 0.000000 7.612799 4.941255 5.319526 3.920447 6.181898 3.448075 7.617984 5.923867 4.690308 3.442193 2.171967 8.395976 8.395620 2.185785 1.094725 9.757303 9.757000 10.372992 5.897163 4.351178 2.536065 8.076905 8.076256 2.515425 0.000000 5.542441 7.821032 5.373188 6.670602 4.700973 7.333312 3.443561 5.553833 6.894670 7.547659 8.694646 2.174974 3.923318 8.860135 9.377231 1.095366 3.441684 2.180549 5.097720 7.350703 9.303300 2.508047 5.018924 9.612609 10.443239 0.000000 5.543233 7.821310 5.372783 6.670173 4.700986 7.333201 3.443562 5.554199 6.895049 7.546905 8.694441 3.923317 2.174975 8.859398 9.376742 3.441683 1.095365 2.180547 5.097025 7.349716 9.303287 5.018921 2.508046 9.611702 10.442737 4.348696 0.000000 6.183269 8.734101 6.135908 7.533444 5.427493 8.261180 3.929907 6.348143 7.790894 8.398017 9.674626 3.442563 3.442563 9.775560 10.355226 2.180209 2.180207 1.095578 5.758067 8.115916 10.304937 4.349418 4.349417 10.510500 11.449232 2.512873 2.512870 0.000000 C15H10BrNO 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 0 290.0705999999998 AuxInfo=1/0/N:18,16,17,15,14,12,13,11,10,7,6,4,8,5,9,1,3,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1/rA:28BrO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s5;s2s6s8;s4;s6;s7;s7;s10;s11s14;s12;s13;s16s17;s3;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5108187 0.2392403 0.1730959 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= 41721 LenC2= 7335 LenP2D= 24532. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 201 RedAO= T EigKep= 6.63D-04 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 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= 196 196 197 197 197 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -719.752159530068 -719.020521008444 0.731638521623 -719.754133339205 -0.733612330760 -720.006291438554 -0.252158099349 -720.015340610101 -0.009049171547 -720.029374911819 -0.014034301718 -720.029611815302 -0.000236903483 -720.030138913649 -0.000527098346 -720.030351512086 -0.000212598438 -720.030391937919 -0.000040425833 -720.030400596784 -0.000008658865 -720.030401662052 -0.000001065268 -720.030401777789 -0.000000115738 -720.030401788890 -0.000000011101 -720.030401789670 -0.000000000780 -720.030401789714 -0.000000000044 -720.030401789717 -0.000000000003 -720.030401790 17 7.075498643291e+02 -3.929796244118e+03 1.371986141547e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=210339103. IVT= 142549 IEndB= 142549 NGot= 939524096 MDV= 733306097 LenX= 733306097 LenY= 733265255 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= 20301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523611 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=210205129. 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= 20301 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 9.82D-15 1.15D-09 XBig12= 5.94D+02 1.73D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.82D-15 1.15D-09 XBig12= 2.61D+02 3.14D+00. 84 vectors produced by pass 2 Test12= 9.82D-15 1.15D-09 XBig12= 1.36D+00 2.03D-01. 84 vectors produced by pass 3 Test12= 9.82D-15 1.15D-09 XBig12= 1.10D-03 3.33D-03. 75 vectors produced by pass 4 Test12= 9.82D-15 1.15D-09 XBig12= 2.38D-07 6.72D-05. 19 vectors produced by pass 5 Test12= 9.82D-15 1.15D-09 XBig12= 1.81D-11 8.09D-07. 3 vectors produced by pass 6 Test12= 9.82D-15 1.15D-09 XBig12= 3.12D-15 6.93D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 433 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 272.847 3.552 188.434 0.006 0.010 111.016 469.059 -16.256 441.533 0.022 0.020 213.182 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1887.900S Sat Dec 2 11:21:37 2017 -18.72774 -14.07477 -9.98620 -9.97902 -9.97661 -9.95722 -9.94323 -9.92965 -9.92865 -9.92857 -9.92855 -9.92805 -9.92635 -9.92588 -9.92578 -9.91825 -9.91676 -0.92892 -0.91741 -0.80528 -0.78896 -0.76747 -0.72360 -0.71424 -0.69490 -0.68771 -0.67548 -0.60635 -0.58395 -0.57002 -0.56628 -0.55351 -0.51155 -0.49981 -0.48761 -0.46304 -0.43092 -0.42981 -0.42401 -0.41204 -0.39928 -0.39796 -0.39575 -0.39214 -0.36897 -0.35005 -0.34363 -0.33704 -0.33328 -0.33159 -0.32300 -0.31833 -0.31675 -0.27412 -0.25303 -0.24646 -0.24096 -0.23633 -0.23430 -0.19447 -0.19063 -0.08675 -0.06273 -0.06065 -0.05607 -0.03911 -0.03394 0.03195 0.04030 0.05631 0.05737 0.06573 0.07318 0.08913 0.09499 0.11525 0.11718 0.12038 0.12338 0.12458 0.12815 0.15030 0.15531 0.15850 0.17496 0.18249 0.18854 0.19470 0.20279 0.21135 0.21259 0.24184 0.24667 0.24747 0.25850 0.26193 0.27756 0.28093 0.28419 0.28813 0.29908 0.30009 0.32020 0.32045 0.32340 0.33158 0.34074 0.34866 0.35050 0.35160 0.35240 0.35747 0.36612 0.36781 0.37504 0.37692 0.38480 0.39289 0.40172 0.40364 0.41117 0.41538 0.41555 0.42013 0.43331 0.43423 0.44759 0.45808 0.47522 0.48377 0.49691 0.50427 0.50519 0.52109 0.52897 0.54695 0.54777 0.57511 0.58822 0.59702 0.60473 0.60823 0.61828 0.64214 0.64822 0.65432 0.66783 0.69533 0.70489 0.72113 0.74761 0.80505 0.81119 0.82594 0.85073 0.85478 0.87327 0.90336 0.90373 0.92162 0.93659 0.95264 0.96158 0.97699 1.01713 1.02547 1.05138 1.08471 1.09041 1.11720 1.12713 1.13398 1.14448 1.16912 1.20638 1.21701 1.23621 1.29485 1.29664 1.42978 1.46864 1.49262 1.72308 8.00963 22.24530 22.39077 22.47030 22.52666 22.53277 22.56058 22.56948 22.60079 22.64857 22.64968 22.66331 22.66902 22.72437 22.75888 22.76464 31.48018 41.58601 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 Br O N C C C C C C C C C C C C C C C H H H H H H H H H H 0.046277 -0.235887 -0.439616 0.274753 0.258902 0.163456 0.212582 -0.497489 0.260324 -0.394150 -0.348798 -0.341647 -0.341695 -0.204496 -0.259356 -0.219746 -0.219742 -0.230874 0.328752 0.232790 0.283093 0.249488 0.249485 0.233025 0.236229 0.234408 0.234406 0.235526 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 Br O N C C C C C C C C C C C C C C C 0.046277 -0.235887 -0.110863 0.274753 0.258902 0.163456 0.212582 -0.497489 0.260324 -0.161360 -0.065705 -0.092159 -0.092211 0.028529 -0.023127 0.014661 0.014664 0.004651 0.00000 5.89597640e-01 -2.98222475e+00 3.12028511e-04 2.72847204e+02 3.55236072e+00 1.88434355e+02 5.79046937e-03 9.89746941e-03 1.11016135e+02 -34.1649 -4.5808 -2.8164 -0.0007 -0.0006 0.0002 5.4039 51.6935 55.4764 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -34.1454 51.6518 55.4762 62.2083 127.7505 143.5435 197.6113 220.8782 260.9042 261.6238 276.1118 317.6787 323.6283 396.3038 444.3631 471.1017 495.4603 534.7008 572.3558 581.1499 605.9067 611.1815 624.4613 661.3830 662.1592 694.2640 703.3536 766.9534 768.0081 783.6506 792.8480 855.2687 858.1778 874.8398 920.0242 932.2119 968.6150 978.7383 987.9978 1001.9055 1003.2717 1022.2412 1026.5908 1074.6863 1080.0219 1117.3014 1149.4115 1171.5171 1175.2135 1188.1781 1227.0638 1265.5611 1284.8256 1311.5496 1327.6610 1372.0897 1405.4210 1419.1182 1429.8265 1471.1295 1480.2409 1492.6861 1546.8417 1581.0465 1585.1137 1595.5354 1615.1313 1623.3789 3121.6002 3129.6820 3135.4407 3142.4723 3145.7269 3155.9034 3156.7905 3169.5277 3171.7431 3542.9617 3.9102 5.7945 6.6729 8.1304 4.9356 9.5769 5.5473 6.9701 5.8997 8.6108 6.3854 7.7146 5.3992 2.8084 3.5340 4.3501 8.8825 3.5732 7.8534 5.0827 3.7668 1.3196 6.3601 6.2555 6.5028 4.5729 1.7904 1.9379 1.6598 6.3028 3.0527 1.2431 5.6756 1.4971 3.3830 1.7734 1.3627 1.3881 6.0654 1.3276 1.3290 2.6353 2.1821 3.5495 1.6010 2.1736 3.2121 1.0758 1.0543 1.1159 2.2811 2.4228 2.0568 1.3587 2.4693 7.2857 7.4369 2.3098 2.1857 2.8022 2.4709 3.3796 10.9780 4.3256 5.9908 7.5183 6.4279 6.2316 1.0882 1.0850 1.0881 1.0890 1.0928 1.0971 1.0936 1.1019 1.1000 1.0777 0.0027 0.0091 0.0121 0.0185 0.0475 0.1163 0.1276 0.2004 0.2366 0.3473 0.2868 0.4587 0.3332 0.2599 0.4111 0.5688 1.2847 0.6019 1.5158 1.0114 0.8148 0.2904 1.4613 1.6122 1.6799 1.2986 0.5218 0.6716 0.5768 2.2805 1.1306 0.5358 2.4627 0.6751 1.6871 0.9080 0.7533 0.7834 3.4883 0.7852 0.7881 1.6225 1.3549 2.4153 1.1003 1.5987 2.5003 0.8699 0.8579 0.9282 2.0236 2.2863 2.0004 1.3770 2.5645 8.0814 8.6548 2.7407 2.6328 3.5731 3.1898 4.4366 15.4762 6.3706 8.8686 11.2767 9.8794 9.6759 6.2475 6.2615 6.3027 6.3358 6.3715 6.4378 6.4211 6.5218 6.5196 7.9702 0.1031 0.8845 0.5282 1.7251 0.4973 0.3803 0.1148 0.1590 0.7009 0.1026 1.3747 6.9675 0.0151 0.1786 2.0289 0.5471 1.8560 8.8531 23.5662 28.1541 13.5209 41.1436 4.4437 1.9481 1.8778 10.9521 49.0896 33.5663 94.2722 18.1791 6.6859 0.7578 24.4275 0.1107 18.3125 0.4960 2.3101 0.3870 2.8284 0.0686 0.6352 3.5332 17.0500 43.2248 8.1510 47.2710 5.7260 0.8645 0.0052 2.2803 3.3415 0.7328 1.1286 0.4294 4.1404 0.2057 21.9003 20.9545 9.7744 55.9571 29.4798 78.6483 154.2456 94.7299 1.3620 88.6047 3.2265 83.3352 5.3025 0.9812 0.2194 11.1557 14.4777 26.2931 6.4900 21.1405 26.1748 59.4176 35 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.03 0.00 0.00 0.06 0.00 0.00 -0.06 0.00 0.00 -0.05 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 0.03 0.00 0.00 -0.07 0.00 0.00 0.01 0.08 0.23 -0.01 -0.08 -0.23 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