Gaussian 09 GINC-KIMIK2033 CBGUSER 000249265 EM64L-G09RevD.01 3-Feb-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 228.02109999999988 0 1 AuxInfo=1/0/N:10,12,9,13,8,5,6,4,11,3,7,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:26BrO1C3C3C3C3C3C3CCC3CCHHHHHHHHHHHHH/rB:;;s3;s3;;s1s4s6;s5s6;s4;s5;s2s3;s6;s11;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31093.inp" -scrdir="/scratch/" chk=000249265.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 000249265 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 79 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 3 4 4 5 5 6 6 6 8 9 9 9 10 10 10 11 12 12 12 13 13 13 7 11 4 5 11 7 9 8 10 7 8 12 14 15 16 17 18 19 20 13 21 22 23 24 25 26 1.9103 1.2092 1.4051 1.4085 1.4984 1.4065 1.4913 1.3994 1.4927 1.405 1.4026 1.4904 1.0883 1.1045 1.1016 1.0974 1.0991 1.0982 1.1043 1.5033 1.1022 1.1026 1.0976 1.0984 1.0979 1.099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 3 3 7 3 3 8 7 7 8 1 1 4 5 5 6 4 4 4 15 15 16 5 5 5 18 18 19 2 2 3 6 6 6 21 21 22 11 11 11 24 24 25 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 5 11 11 7 9 9 8 10 10 8 12 12 4 6 6 6 14 14 15 16 17 16 17 17 18 19 20 19 20 20 3 13 13 21 22 23 22 23 23 24 25 26 25 26 26 120.7103 120.4577 118.8279 118.4325 121.1757 120.3901 119.5771 120.2516 120.1712 118.6718 121.3767 119.9513 119.3097 118.9874 121.7029 120.8633 119.6906 119.4454 110.9801 111.5153 114.1045 106.552 105.8022 107.4405 111.6243 112.9063 111.2278 107.0139 107.1538 106.5772 122.7826 122.3012 114.9063 111.4468 111.3159 113.0122 106.6105 107.0881 107.0172 111.04 111.9961 111.4678 106.554 107.5234 108.0152 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 11 11 4 4 11 11 4 4 5 5 3 3 9 9 3 3 3 7 7 7 3 3 10 10 3 3 3 8 8 8 8 8 12 12 7 7 12 12 7 7 7 8 8 8 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 11 11 11 11 11 11 4 4 4 4 5 5 5 5 11 11 11 11 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 10 10 7 7 7 7 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 7 9 7 9 8 10 8 10 2 13 2 13 1 6 1 6 15 16 17 15 16 17 6 14 6 14 18 19 20 18 19 20 1 4 1 4 5 14 5 14 21 22 23 21 22 23 24 25 26 24 25 26 2.4773 -177.0437 -178.2726 2.2065 -2.1295 177.9863 178.6083 -1.2759 -98.9363 82.1867 80.3279 -98.5492 178.6502 -1.3829 -1.825 178.142 123.3124 -118.0588 3.9007 -56.1992 62.4297 -175.6108 0.6315 -179.6884 -179.4842 0.1959 69.2173 -170.1717 -50.4091 -110.6662 9.9448 129.7074 179.9016 -0.0655 0.0823 -179.8848 0.4505 -179.2303 -179.7275 0.5916 -59.2072 59.6723 -179.8608 120.9757 -120.1447 0.3222 -112.4898 128.5225 7.3731 66.3932 -52.5944 -173.7438 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 133 156 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 26 26 26 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= 5356 NPrTT= 26632 LenC2= 5143 LenP2D= 17792. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 157 RedAO= T EigKep= 3.32D-04 NBF= 157 NBsUse= 157 1.00D-06 EigRej= -1.00D+00 NBFU= 157 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00049 0.00141 0.00567 0.00876 0.00893 0.01553 0.01559 0.01648 0.01708 0.02021 0.02041 0.02060 0.02085 0.02542 0.03515 0.06910 0.07101 0.07144 0.07255 0.07263 0.07296 0.07388 0.07429 0.13203 0.15516 0.15970 0.15980 0.15996 0.16000 0.16001 0.16003 0.16023 0.16073 0.16095 0.16184 0.16444 0.18638 0.21949 0.23158 0.24551 0.24897 0.24999 0.25049 0.25289 0.25436 0.26542 0.31065 0.31906 0.33036 0.33165 0.33257 0.33318 0.33393 0.33446 0.33484 0.33539 0.33755 0.33832 0.33876 0.33906 0.33945 0.34029 0.35003 0.35162 0.35707 0.41440 0.43356 0.44612 0.45277 0.46522 0.51002 0.88975 RFO step: Lambda=-5.45165906D-09. 1 2 0.00030041 0.00000008 0.00000008 0.00000003 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 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 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 3.73958 2.38455 2.69679 2.69688 2.86732 2.68032 2.87053 2.66826 2.87190 2.67555 2.67905 2.86112 2.07193 2.08708 2.09094 2.08077 2.09073 2.08391 2.08595 2.88466 2.08940 2.08941 2.08358 2.09566 2.08238 2.08257 2.11508 2.10430 2.06379 2.04890 2.11962 2.11370 2.06551 2.12715 2.09049 2.03606 2.14863 2.09847 2.06794 2.05891 2.15634 2.14363 2.07648 2.06307 1.92582 1.94786 1.95650 1.85837 1.87498 1.89623 1.95520 1.93335 1.93635 1.88155 1.85953 1.89494 2.11777 2.11241 2.04882 1.94319 1.94290 1.93397 1.85935 1.89117 1.89053 1.88271 1.96692 1.92717 1.86253 1.88881 1.93228 0.04147 -3.05317 -3.09395 0.09460 -0.04455 3.10572 3.09101 -0.04191 -2.07806 1.16078 1.06953 -1.97481 3.12824 -0.01271 -0.06014 3.08209 2.24143 -1.97922 0.15246 -0.85148 1.21106 -2.94045 0.01859 -3.12431 -3.13149 0.00880 0.95686 3.05845 -1.11884 -2.17594 -0.07435 2.03154 3.13031 -0.01192 -0.00360 3.13735 0.00891 -3.13139 -3.14012 0.00276 -1.03963 1.03229 3.13743 2.10991 -2.10136 0.00378 -1.67644 2.55523 0.38431 1.36822 -0.68329 -2.85421 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 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 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00002 0.00000 0.00002 0.00002 0.00004 0.00004 0.00003 0.00001 0.00005 -0.00001 0.00003 0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 0.00001 0.00007 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00003 -0.00002 0.00006 -0.00003 -0.00004 -0.00003 0.00003 0.00000 0.00003 -0.00002 0.00000 0.00003 0.00005 -0.00008 0.00003 -0.00001 -0.00002 0.00000 0.00005 -0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00004 0.00000 -0.00005 0.00000 0.00005 0.00000 -0.00006 0.00002 0.00002 0.00000 -0.00002 -0.00001 -0.00002 0.00002 -0.00002 -0.00002 0.00003 0.00001 -0.00003 0.00006 0.00005 0.00010 0.00010 -0.00002 -0.00004 -0.00006 -0.00008 -0.00015 -0.00008 -0.00010 -0.00003 -0.00005 -0.00005 -0.00004 -0.00004 0.00013 0.00015 0.00014 0.00012 0.00014 0.00013 -0.00003 -0.00003 -0.00001 -0.00001 0.00021 0.00021 0.00023 0.00019 0.00020 0.00021 0.00000 0.00000 0.00001 0.00001 0.00004 0.00004 0.00003 0.00003 0.00013 0.00013 0.00013 0.00014 0.00014 0.00013 -0.00015 -0.00019 -0.00013 -0.00021 -0.00025 -0.00019 -0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00003 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00001 0.00001 -0.00003 0.00000 -0.00001 -0.00002 0.00003 0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00002 0.00001 -0.00003 -0.00002 -0.00001 0.00002 0.00003 0.00002 -0.00007 0.00003 0.00004 0.00013 0.00005 0.00009 -0.00005 -0.00001 -0.00013 -0.00014 -0.00003 -0.00004 0.00015 0.00004 0.00005 -0.00005 0.00014 0.00014 0.00013 0.00024 0.00024 0.00023 -0.00001 -0.00003 -0.00005 -0.00007 0.00048 0.00044 0.00047 0.00052 0.00049 0.00051 -0.00011 0.00000 -0.00006 0.00004 -0.00002 0.00000 -0.00006 -0.00004 0.00022 0.00022 0.00021 0.00026 0.00027 0.00026 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00008 0.00003 -0.00001 0.00004 0.00002 0.00002 0.00005 0.00002 0.00000 0.00005 -0.00002 0.00003 0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00007 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00006 -0.00004 -0.00002 -0.00004 0.00006 -0.00002 0.00003 -0.00004 0.00000 0.00004 0.00004 -0.00008 0.00003 -0.00001 -0.00002 0.00000 0.00003 -0.00003 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00002 0.00006 -0.00001 -0.00006 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00004 -0.00003 0.00005 0.00004 0.00000 -0.00001 0.00008 0.00014 0.00023 0.00003 0.00006 -0.00012 -0.00009 -0.00027 -0.00022 -0.00013 -0.00007 0.00010 0.00000 0.00001 -0.00009 0.00027 0.00029 0.00027 0.00036 0.00038 0.00036 -0.00004 -0.00005 -0.00006 -0.00008 0.00069 0.00066 0.00070 0.00072 0.00068 0.00072 -0.00011 0.00000 -0.00005 0.00005 0.00002 0.00004 -0.00003 -0.00001 0.00035 0.00035 0.00034 0.00040 0.00041 0.00039 -0.00016 -0.00019 -0.00013 -0.00022 -0.00024 -0.00018 3.73951 2.38459 2.69677 2.69692 2.86734 2.68034 2.87059 2.66828 2.87190 2.67560 2.67903 2.86115 2.07194 2.08708 2.09095 2.08079 2.09075 2.08391 2.08594 2.88473 2.08940 2.08943 2.08359 2.09565 2.08238 2.08258 2.11508 2.10431 2.06378 2.04896 2.11957 2.11368 2.06547 2.12721 2.09047 2.03610 2.14859 2.09847 2.06798 2.05895 2.15626 2.14366 2.07647 2.06306 1.92582 1.94788 1.95646 1.85837 1.87499 1.89622 1.95519 1.93333 1.93639 1.88154 1.85952 1.89496 2.11782 2.11240 2.04877 1.94320 1.94290 1.93396 1.85936 1.89117 1.89052 1.88270 1.96687 1.92714 1.86258 1.88885 1.93228 0.04146 -3.05310 -3.09381 0.09482 -0.04452 3.10578 3.09089 -0.04200 -2.07833 1.16056 1.06940 -1.97488 3.12834 -0.01272 -0.06012 3.08200 2.24170 -1.97893 0.15273 -0.85112 1.21144 -2.94008 0.01855 -3.12436 -3.13155 0.00872 0.95755 3.05911 -1.11815 -2.17522 -0.07366 2.03227 3.13020 -0.01192 -0.00366 3.13740 0.00894 -3.13135 -3.14015 0.00275 -1.03928 1.03264 3.13776 2.11031 -2.10095 0.00417 -1.67661 2.55504 0.38418 1.36800 -0.68354 -2.85440 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000005 0.001538 0.000300 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.489147e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 3 3 4 4 5 5 6 6 6 8 9 9 9 10 10 10 11 12 12 12 13 13 13 7 11 4 5 11 7 9 8 10 7 8 12 14 15 16 17 18 19 20 13 21 22 23 24 25 26 1.9789 1.2619 1.4271 1.4271 1.5173 1.4184 1.519 1.412 1.5197 1.4158 1.4177 1.514 1.0964 1.1044 1.1065 1.1011 1.1064 1.1028 1.1038 1.5265 1.1057 1.1057 1.1026 1.109 1.1019 1.102 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 3 3 7 3 3 8 7 7 8 1 1 4 5 5 6 4 4 4 15 15 16 5 5 5 18 18 19 2 2 3 6 6 6 21 21 22 11 11 11 24 24 25 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 5 11 11 7 9 9 8 10 10 8 12 12 4 6 6 6 14 14 15 16 17 16 17 17 18 19 20 19 20 20 3 13 13 21 22 23 22 23 23 24 25 26 25 26 26 121.1849 120.5676 118.2466 117.3932 121.4451 121.1058 118.3452 121.8766 119.7764 116.6578 123.1072 120.2335 118.484 117.9668 123.5492 122.8208 118.9738 118.2054 110.3416 111.604 112.0989 106.4768 107.4284 108.6458 112.0245 110.7726 110.945 107.8047 106.5434 108.5718 121.339 121.0322 117.3889 111.3365 111.3201 110.8083 106.5332 108.356 108.3196 107.8711 112.696 110.4186 106.7153 108.2208 110.7117 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 11 11 4 4 11 11 4 4 5 5 3 3 9 9 3 3 3 7 7 7 3 3 10 10 3 3 3 8 8 8 8 8 12 12 7 7 12 12 7 7 7 8 8 8 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 11 11 11 11 11 4 4 4 4 5 5 5 5 11 11 11 11 7 7 7 7 9 9 9 9 9 9 8 8 8 8 10 10 10 10 10 10 7 7 7 7 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 7 9 7 9 8 10 8 10 2 13 2 13 1 6 1 6 15 16 17 15 16 17 6 14 6 14 18 19 20 18 19 20 1 4 1 4 5 14 5 14 21 22 23 21 22 23 24 25 26 24 25 2.3758 -174.934 -177.2702 5.42 -2.5523 177.9446 177.1017 -2.4014 -119.0641 66.5078 61.2797 -113.1484 179.235 -0.7285 -3.4456 176.591 128.4243 -113.401 8.7351 -48.7859 69.3887 -168.4752 1.065 -179.0097 -179.4212 0.5042 54.824 175.2363 -64.105 -124.6722 -4.2599 116.3988 179.3535 -0.6829 -0.2065 179.7571 0.5107 -179.4152 -179.9159 0.1582 -59.5662 59.1458 179.7613 120.8889 -120.399 0.2164 -96.0532 146.4039 22.0194 78.393 -39.1499 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 228.02109999999988 AuxInfo=1/0/N:10,12,9,13,8,5,6,4,11,3,7,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:26BrO1C3C3C3C3C3C3CCC3CCHHHHHHHHHHHHH/rB:;;s3;s3;;s1s4s6;s5s6;s4;s5;s2s3;s6;s11;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.130306 0.000000 4.181099 2.381070 0.000000 2.873738 3.330718 1.405141 0.000000 4.705087 3.186940 1.408529 2.445384 0.000000 2.867867 5.077112 2.814313 2.455437 2.437119 0.000000 1.910336 4.589583 2.415516 1.406525 2.794772 1.404959 0.000000 4.176315 4.487582 2.426582 2.817264 1.399444 1.402590 2.414975 0.000000 3.119622 3.571436 2.523467 1.491294 3.817091 3.816157 2.514856 4.308108 0.000000 6.197768 3.272092 2.516109 3.810477 1.492748 3.801929 4.287459 2.507301 5.037686 0.000000 5.389475 1.209200 1.498412 2.520754 2.502904 4.312386 3.798094 3.789652 2.937136 2.883317 0.000000 3.132196 6.546782 4.304631 3.824054 3.797239 1.490392 2.525005 2.505166 5.038251 5.010893 5.802524 0.000000 5.991342 2.380044 2.530257 3.311190 3.432439 5.120100 4.553243 4.645179 3.462213 3.668279 1.503251 6.564290 0.000000 5.024750 5.277276 3.412788 3.905500 2.156743 2.156938 3.402166 1.088286 5.396199 2.710783 4.658132 2.703635 5.472948 0.000000 2.956228 4.124151 3.271799 2.150238 4.460968 4.140053 2.809746 4.797310 1.104547 5.717263 3.738966 5.202634 4.458503 5.860671 0.000000 3.022516 4.448508 3.245472 2.154618 4.469347 4.192790 2.857776 4.834113 1.101570 5.719794 3.660346 5.271063 3.789429 5.905459 1.768259 0.000000 4.215777 2.936213 2.675423 2.182853 4.078492 4.634940 3.453495 4.865689 1.097359 5.054897 2.480301 5.962297 2.905295 5.934937 1.756236 1.772641 0.000000 6.689233 3.511841 2.905290 4.223746 2.155361 4.413990 4.808879 3.185303 5.339601 1.099106 2.968522 5.626135 3.286371 3.381995 6.166767 5.881663 5.260873 0.000000 6.698448 4.281580 3.441663 4.609027 2.170349 4.035890 4.820533 2.637989 5.939950 1.098180 3.967628 4.997679 4.744119 2.383121 6.549541 6.613733 6.055385 1.766463 0.000000 6.673068 2.689068 2.777607 4.116376 2.154416 4.488682 4.794140 3.294466 5.159862 1.104302 2.728063 5.753729 3.716206 3.566698 5.747456 5.975372 4.999405 1.772985 1.765638 0.000000 3.007784 7.154655 4.816137 4.183127 4.452413 2.153435 2.849802 3.246469 5.251633 5.700682 6.286586 1.102170 6.843708 3.483266 5.471047 5.253407 6.234945 6.161865 5.750586 6.521038 0.000000 3.014601 6.920448 4.823416 4.182212 4.449657 2.152153 2.851008 3.240597 5.238155 5.691841 6.302154 1.102615 7.201205 3.469888 5.167519 5.532825 6.201821 6.421956 5.682288 6.295250 1.767863 0.000000 4.229606 7.008216 4.835253 4.623992 4.025397 2.169061 3.451148 2.627737 5.948910 4.988900 6.302009 1.097551 7.071655 2.360308 6.167438 6.233089 6.801269 5.610628 4.739179 5.789662 1.769268 1.768818 0.000000 6.409583 3.060700 2.859383 3.811003 3.343262 5.164191 4.855769 4.508392 4.260889 3.321086 2.156807 6.542570 1.098390 5.182443 5.297629 4.505827 3.879658 2.655355 4.307070 3.573827 6.788766 7.308429 6.913584 0.000000 5.452269 3.151797 2.771657 3.089050 3.839376 5.036982 4.274321 4.843055 2.972722 4.396368 2.168294 6.413298 1.097914 5.754975 4.036532 3.008816 2.527400 4.054690 5.442675 4.591165 6.537944 7.039139 7.039098 1.760417 0.000000 6.914939 2.555012 3.477119 4.237972 4.381916 6.169614 5.550839 5.662130 4.142901 4.410844 2.162603 7.629185 1.099013 6.463547 5.053573 4.471653 3.352592 3.976147 5.481819 4.247105 7.927907 8.227239 8.136528 1.772350 1.777524 0.000000 1.0131767 0.3851861 0.2959930 -9.92183 -9.91391 -9.90596 -9.89995 -9.89676 -9.89337 -9.89331 -0.99065 -0.81789 -0.76718 -0.73528 -0.71039 -0.68788 -0.64700 -0.63462 -0.61836 -0.55006 -0.53038 -0.49098 -0.46275 -0.44159 -0.41032 -0.40318 -0.39978 -0.38877 -0.38462 -0.37817 -0.37361 -0.37270 -0.36445 -0.35600 -0.34948 -0.33070 -0.32958 -0.31651 -0.31241 -0.30842 -0.27665 -0.25494 -0.22552 -0.21222 -0.20615 -0.06909 -0.04247 -0.03866 -0.02894 0.03164 0.04329 0.05126 0.07960 0.08595 0.09565 0.10980 0.11703 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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 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 -18.76585 -9.99737 -9.95145 -9.93038 -9.92518 -9.92183 -9.91391 -9.90596 -9.89995 -9.89676 -9.89337 -9.89331 -0.99065 -0.81789 -0.76718 -0.73528 -0.71039 -0.68788 -0.64700 -0.63462 -0.61836 -0.55006 -0.53038 -0.49098 -0.46275 -0.44159 -0.41032 -0.40318 -0.39978 -0.38877 -0.38462 -0.37817 -0.37361 -0.37270 -0.36445 -0.35600 -0.34948 -0.33070 -0.32958 -0.31651 -0.31241 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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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 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 C 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.21184 0.79167 1.16772 1.16568 1.34338 0.34277 0.34129 0.55086 0.02307 0.02189 0.02552 1.13247 0.85917 0.97681 0.85055 1.26068 0.96609 1.17105 0.34252 0.33727 0.25897 1.17427 0.81373 0.75008 0.44706 0.89939 0.92280 0.81768 -0.05173 -0.03065 0.21175 1.17434 0.81383 0.75567 0.35149 0.90931 0.91926 0.77687 -0.27644 -0.05125 0.19223 1.17436 0.81385 0.75800 0.36261 0.92633 0.91043 0.76287 -0.09198 -0.22730 0.21065 1.17436 0.81392 0.76029 0.32433 0.92436 0.91082 0.76655 -0.07983 -0.41662 0.17247 1.17440 0.81377 0.73043 0.80819 0.85798 0.85700 0.85877 0.11075 0.09179 0.30234 1.17434 0.81393 0.74966 0.56105 0.91823 0.93238 0.78739 0.25040 0.27305 0.25761 1.17414 0.81424 0.71953 0.74762 0.93844 0.88275 0.93352 0.26598 0.14981 0.23357 1.17414 0.81427 0.72121 0.73409 0.91817 0.90755 0.93071 0.22298 0.20627 0.22199 1.17456 0.81368 0.79231 0.38180 0.91673 0.67846 0.89541 0.11576 0.16562 0.03087 1.17415 0.81426 0.72148 0.74217 0.88370 0.93645 0.93232 0.14645 0.27558 0.23441 1.17418 0.81422 0.73040 0.69698 0.93376 0.92406 0.89477 0.22390 0.22846 0.16325 0.51960 0.22408 0.50569 0.23024 0.50817 0.23578 0.51555 0.23675 0.51147 0.26037 0.51374 0.24761 0.50705 0.23192 0.50762 0.24049 0.50724 0.23919 0.51484 0.24954 0.50602 0.24536 0.50811 0.23456 0.50745 0.23559 -0.4710 -1.2260 2.3416 2.6847 -89.7747 -79.6811 -90.5131 2.8587 7.7736 0.9561 -3.1184 6.9752 -3.8568 2.8587 7.7736 0.9561 47.5579 -51.5424 -9.8980 27.1442 -27.3070 19.1095 21.7891 -13.4870 -5.9426 3.2228 -2562.0815 -1283.1674 -253.4203 156.0507 77.5190 149.1541 -25.4908 17.5564 -30.0152 -622.7920 -480.6592 -267.3209 -1.4449 2.4499 42.6019 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 0 228.02109999999988 AuxInfo=1/0/N:10,12,9,13,8,5,6,4,11,3,7,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:26BrO1C3C3C3C3C3C3CCC3CCHHHHHHHHHHHHH/rB:;;s3;s3;;s1s4s6;s5s6;s4;s5;s2s3;s6;s11;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.401829 0.000000 4.260377 2.426137 0.000000 2.933430 3.516295 1.427078 0.000000 4.798223 3.091412 1.427128 2.486440 0.000000 2.923786 5.157233 2.858788 2.497197 2.484655 0.000000 1.978903 4.735113 2.431228 1.418362 2.819358 1.415838 0.000000 4.238952 4.439771 2.437999 2.837071 1.411983 1.417693 2.411551 0.000000 3.178612 3.876493 2.570164 1.519022 3.882634 3.880927 2.558382 4.354456 0.000000 6.317402 3.066577 2.576246 3.888184 1.519744 3.862290 4.338709 2.536660 5.143505 0.000000 5.486183 1.261852 1.517322 2.557577 2.527568 4.375156 3.835284 3.817899 2.993712 2.948666 0.000000 3.206910 6.645817 4.372530 3.894201 3.859875 1.514039 2.576558 2.542390 5.131974 5.073974 5.888377 0.000000 5.978940 2.430733 2.600668 3.270157 3.624653 5.237534 4.558986 4.811834 3.313447 3.990087 1.526497 6.707416 0.000000 5.087335 5.184458 3.431434 3.933480 2.166952 2.163631 3.404477 1.096419 5.450609 2.721745 4.691664 2.719829 5.684388 0.000000 2.909337 4.542729 3.336263 2.166466 4.529056 4.152685 2.799445 4.818974 1.104437 5.838820 3.855548 5.229339 4.344539 5.889268 0.000000 3.167453 4.676329 3.266374 2.183895 4.527482 4.299155 2.953766 4.899793 1.106477 5.803238 3.648158 5.425207 3.536531 5.979984 1.771236 0.000000 4.270046 3.231637 2.690362 2.185938 4.106185 4.672495 3.471492 4.877682 1.101099 5.127918 2.520124 6.029392 2.753675 5.954522 1.777829 1.793253 0.000000 6.830106 3.044722 2.883644 4.251252 2.189687 4.549422 4.877625 3.306318 5.362284 1.106368 2.845828 5.802272 3.512996 3.537313 6.202504 5.891109 5.230536 0.000000 6.768064 4.146761 3.481647 4.657404 2.171278 4.037891 4.826250 2.620623 6.026225 1.102757 4.035081 4.990367 5.015433 2.338200 6.671511 6.651328 6.122447 1.785005 0.000000 6.789565 2.650411 2.925471 4.254274 2.174266 4.491768 4.844147 3.244892 5.357522 1.103838 2.989988 5.726192 4.226778 3.453776 5.952657 6.157511 5.185262 1.771438 1.791623 0.000000 3.089291 7.269026 4.886707 4.255714 4.517526 2.175538 2.909317 3.282369 5.355758 5.767710 6.372204 1.105661 6.976406 3.498364 5.493897 5.424641 6.330305 6.354798 5.707966 6.523577 0.000000 3.079339 7.066415 4.896103 4.255703 4.515834 2.175340 2.906414 3.279369 5.328358 5.760453 6.398512 1.105670 7.316509 3.492234 5.193483 5.693329 6.253746 6.579334 5.720218 6.260713 1.772221 0.000000 4.307770 7.007378 4.860662 4.663764 4.038357 2.166577 3.477194 2.626760 6.018117 4.991256 6.341772 1.102584 7.217683 2.336299 6.181573 6.360879 6.835970 5.757703 4.669788 5.670504 1.790532 1.790130 0.000000 6.485168 2.976697 2.989179 3.841571 3.643017 5.398909 4.953925 4.805686 4.170148 3.754468 2.144529 6.810927 1.108974 5.537934 5.240600 4.290576 3.774605 3.029999 4.667561 4.170183 7.031757 7.552705 7.196268 0.000000 5.332827 3.287124 2.783001 2.961702 3.956499 5.056491 4.185863 4.919173 2.740219 4.644023 2.200577 6.455163 1.101946 5.873767 3.816445 2.665338 2.366046 4.265424 5.614603 5.005808 6.579944 7.042092 7.089704 1.773995 0.000000 6.843194 2.593543 3.515290 4.156088 4.552212 6.255916 5.514887 5.809245 3.925774 4.740790 2.172212 7.742627 1.102047 6.667915 4.862228 4.157135 3.115193 4.207778 5.796249 4.783225 8.038419 8.298641 8.261540 1.791259 1.813222 0.000000 0.9846136 0.3722764 0.2839680 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= 155 155 155 155 155 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 5356 NPrTT= 26632 LenC2= 5139 LenP2D= 17686. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 157 RedAO= T EigKep= 3.57D-04 NBF= 157 NBsUse= 157 1.00D-06 EigRej= -1.00D+00 NBFU= 157 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= 155 155 155 155 155 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -514.591361670985 -514.642416530710 -0.051054859725 -514.818837331242 -0.176420800531 -514.148367870758 0.670469460484 -514.816535961705 -0.668168090948 -514.891889573639 -0.075353611933 -514.892059301995 -0.000169728356 -514.892208600445 -0.000149298450 -514.892220247349 -0.000011646905 -514.892221657003 -0.000001409654 -514.892221724631 -0.000000067627 -514.892221741301 -0.000000016671 -514.892221741914 -0.000000000613 -514.892221741955 -0.000000000041 -514.892221741963 -0.000000000008 -514.892221742 15 5.041246069206e+02 -2.697369211765e+03 9.258559224253e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=78989916. IVT= 94433 IEndB= 94433 NGot= 939524096 MDV= 862506258 LenX= 862506258 LenY= 862481168 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= 12403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.85310537e-01 -4.82328790e-01 9.21248553e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 35 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.014814033 0.015379326 0.000726106 0.041050679 -0.000594020 -0.065738638 -0.006700858 -0.004060871 -0.002288508 0.000042697 0.004856039 0.001667692 0.000972889 -0.005583084 -0.000388954 -0.007568105 -0.002786805 0.001057851 0.010043448 -0.011535534 -0.000983429 0.002222504 0.002354224 -0.000585522 0.003962127 0.015904382 -0.002268597 0.011120523 -0.009569233 -0.005804664 -0.031643122 0.003359101 0.053724587 -0.014318384 -0.003482912 0.000240431 0.010849792 0.006057895 0.011076002 -0.001716801 -0.004283553 -0.000095580 -0.001600264 0.000566241 0.000044436 -0.001710533 0.002041003 0.002168698 0.003682988 -0.002404156 -0.000039528 0.003969867 -0.000757324 0.004369228 -0.003522721 -0.002050209 0.000664276 0.001140841 0.000148241 0.000385407 -0.001813350 0.001746527 0.001626157 -0.001963575 0.001737245 -0.001198455 0.002645586 -0.004024772 -0.000140425 -0.002316682 -0.005324393 0.002580482 -0.004750695 0.002061365 0.001870307 0.002735186 0.000245278 -0.002669358 0.065738638 0.012430223 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -514.902053648194 -514.902066111724 -0.000012463529 -514.902065725808 0.000000385916 -514.902066251794 -0.000000525986 -514.902066280728 -0.000000028934 -514.902066290270 -0.000000009542 -514.902066290784 -0.000000000515 -514.902066290822 -0.000000000038 -514.902066290833 -0.000000000011 -514.902066291 9 5.034006501325e+02 -2.675022393804e+03 9.151334107013e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=78989916. IVT= 94433 IEndB= 94433 NGot= 939524096 MDV= 862506258 LenX= 862506258 LenY= 862481168 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= 12403 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 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 -18.764359 -10.001007 -9.960996 -9.940017 -9.934992 -9.930479 -9.924846 -9.913015 -9.905954 -9.903299 -9.900338 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-0.29956 0.24390 0.21557 0.37825 0.24969 0.03407 -0.02878 -0.07350 0.02106 -0.36706 -0.30391 0.19269 -0.41491 0.12941 -0.47011 -0.02127 0.41563 -0.22805 -0.53860 -0.42112 -0.29930 -0.23108 0.29746 -0.45318 0.62926 -0.02094 -0.06808 -0.49324 -0.01494 0.01012 -0.04215 0.03855 -0.59074 -0.21708 0.14948 0.38838 -0.13070 0.94675 -0.06899 -0.27198 0.64148 0.82086 -0.38348 0.19288 -0.31906 0.35361 0.07586 0.71334 -0.53441 -1.13736 0.82444 -0.78745 1.02756 0.01169 -0.93816 0.37893 0.80391 -0.07475 -0.35738 -0.37963 -0.01111 -0.16875 -0.25670 -0.09744 -0.06386 0.02101 -0.00599 -0.02239 -0.12694 -0.02943 -0.00856 0.03042 0.01404 -0.01460 0.01526 -0.02593 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 C 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 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 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 C 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.21353 0.78456 1.16536 1.15436 1.34267 0.36307 0.35453 0.56131 0.02319 0.02178 0.02642 1.13256 0.85912 0.97753 0.88170 1.23843 1.00195 1.11875 0.34830 0.34887 0.29195 1.17433 0.81380 0.74705 0.49915 0.88498 0.91153 0.81223 -0.05360 -0.06315 0.22415 1.17439 0.81386 0.75469 0.38866 0.89834 0.90964 0.76880 -0.23688 -0.06621 0.19891 1.17442 0.81387 0.75749 0.39598 0.91725 0.90154 0.75004 -0.07885 -0.22164 0.20423 1.17441 0.81395 0.76016 0.35700 0.91676 0.90051 0.75943 -0.07696 -0.37967 0.17780 1.17451 0.81376 0.73435 0.80777 0.84242 0.83391 0.85019 0.11446 0.09539 0.29123 1.17438 0.81395 0.75018 0.56941 0.91099 0.92552 0.78242 0.22551 0.26483 0.26329 1.17417 0.81426 0.71986 0.75366 0.93656 0.86826 0.93218 0.25596 0.14949 0.23694 1.17417 0.81429 0.72179 0.73736 0.91287 0.88958 0.93471 0.20521 0.19608 0.23452 1.17467 0.81374 0.78960 0.42891 0.89969 0.69529 0.84388 0.10373 0.15624 0.04419 1.17418 0.81428 0.72195 0.74376 0.87021 0.93294 0.93263 0.14455 0.26249 0.23462 1.17421 0.81425 0.72915 0.70678 0.93379 0.91519 0.88442 0.22049 0.21094 0.16990 0.51618 0.23759 0.50543 0.23195 0.50634 0.23962 0.51353 0.24167 0.50833 0.26949 0.51269 0.25940 0.50482 0.22611 0.50579 0.24141 0.50556 0.23994 0.51247 0.25617 0.50091 0.25641 0.50878 0.23279 0.50524 0.23805 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 Br O C C C C C C C C C C C H H H H H H H H H H H H H -0.010786 -0.199150 0.049529 0.395811 0.385685 0.596613 -0.557994 -0.680470 -0.841335 -0.820574 0.050074 -0.831616 -0.759113 0.246233 0.262619 0.254045 0.244806 0.222174 0.227910 0.269073 0.252798 0.254507 0.231353 0.242677 0.258428 0.256704 0.00000 -2.78895845e-01 -3.32702826e-01 8.55264833e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7089 -0.8456 2.1739 2.4379 -91.2383 -79.6997 -90.2227 5.6120 7.8808 0.4353 -4.1847 7.3539 -3.1691 5.6120 7.8808 0.4353 38.4810 -48.7163 -16.0733 27.9978 -20.9214 17.7913 23.5874 -11.3962 -7.9777 0.9186 -2657.9286 -1348.0854 -246.6416 195.1053 81.5933 160.6649 -56.6009 12.4282 -62.9192 -641.9802 -487.4092 -279.1838 -20.8006 0.9812 48.8951 0 -514.9020663 5.575E-9 8.738E-6 -3.1112432,5.467428,-2.3561848,4.1724173,5.8591697,0.3236136 C01 [X(C11H13Br1O1)] -0.2788958 -0.3327028 0.8552648 @ 0.000004613 -0.000005955 -0.000005469 0.000016657 -0.000006591 -0.000014633 -0.000011074 0.000017515 -0.000001286 0.000002645 -0.000024202 0.000002908 0.000013542 -0.000011398 0.000002933 0.000018067 -0.000024707 -0.000000025 -0.000017621 0.000029786 0.000002540 -0.000010786 0.000008929 0.000002487 -0.000001293 0.000013461 -0.000008987 -0.000000076 -0.000001814 -0.000005236 -0.000013002 0.000002044 -0.000001495 -0.000008875 -0.000000260 0.000005443 0.000004967 0.000008600 0.000023805 0.000000313 -0.000003371 0.000002024 -0.000003767 -0.000001907 -0.000000432 0.000001622 0.000001225 -0.000000251 0.000001548 -0.000002590 -0.000005463 0.000001169 -0.000000619 0.000007607 -0.000000644 -0.000001251 0.000003163 0.000003231 0.000000957 0.000007194 0.000000176 0.000001383 -0.000001731 0.000000372 -0.000003936 -0.000003852 0.000002040 -0.000003916 0.000003409 -0.000000606 0.000001833 -0.000004465 -0.000003657 0.000003203 -0.000006315 0.000000437 0.000003582 -0.000003872 228.02109999999988 AuxInfo=1/0/N:10,12,9,13,8,5,6,4,11,3,7,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:26BrO1C3C3C3C3C3C3CCC3CCHHHHHHHHHHHHH/rB:;;s3;s3;;s1s4s6;s5s6;s4;s5;s2s3;s6;s11;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000249265 EM64L-G09RevD.01 3-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C11H13BrO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.02109999999988 0 1 AuxInfo=1/0/N:10,12,9,13,8,5,6,4,11,3,7,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:26BrO1C3C3C3C3C3C3CCC3CCHHHHHHHHHHHHH/rB:;;s3;s3;;s1s4s6;s5s6;s4;s5;s2s3;s6;s11;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5618.inp" -scrdir="/scratch/" chk=000249265-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 000249265 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 79 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000101 0.000032 0.079254 0.016429 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.556323e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 741.5862636803 157 359 157 47 47 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 26 26 26 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 0 228.02109999999988 AuxInfo=1/0/N:10,12,9,13,8,5,6,4,11,3,7,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:26BrO1C3C3C3C3C3C3CCC3CCHHHHHHHHHHHHH/rB:;;s3;s3;;s1s4s6;s5s6;s4;s5;s2s3;s6;s11;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.401830 0.000000 4.260377 2.426138 0.000000 2.933431 3.516295 1.427078 0.000000 4.798224 3.091412 1.427128 2.486440 0.000000 2.923786 5.157234 2.858788 2.497197 2.484655 0.000000 1.978903 4.735113 2.431228 1.418362 2.819359 1.415839 0.000000 4.238952 4.439771 2.437999 2.837071 1.411983 1.417694 2.411551 0.000000 3.178612 3.876493 2.570164 1.519022 3.882634 3.880928 2.558382 4.354457 0.000000 6.317402 3.066577 2.576245 3.888184 1.519744 3.862290 4.338709 2.536660 5.143505 0.000000 5.486184 1.261852 1.517323 2.557577 2.527568 4.375157 3.835284 3.817899 2.993712 2.948666 0.000000 3.206909 6.645817 4.372529 3.894201 3.859875 1.514038 2.576558 2.542390 5.131974 5.073974 5.888377 0.000000 5.978940 2.430733 2.600669 3.270156 3.624653 5.237535 4.558986 4.811834 3.313447 3.990085 1.526496 6.707415 0.000000 5.087335 5.184458 3.431433 3.933479 2.166952 2.163631 3.404477 1.096419 5.450609 2.721745 4.691664 2.719829 5.684387 0.000000 2.909338 4.542729 3.336262 2.166466 4.529056 4.152685 2.799445 4.818974 1.104437 5.838819 3.855547 5.229339 4.344539 5.889268 0.000000 3.167453 4.676329 3.266374 2.183894 4.527481 4.299155 2.953765 4.899792 1.106477 5.803237 3.648158 5.425206 3.536531 5.979984 1.771236 0.000000 4.270047 3.231638 2.690362 2.185939 4.106186 4.672496 3.471493 4.877683 1.101099 5.127918 2.520124 6.029391 2.753675 5.954522 1.777829 1.793253 0.000000 6.830106 3.044722 2.883644 4.251252 2.189687 4.549423 4.877625 3.306317 5.362284 1.106368 2.845828 5.802272 3.512995 3.537313 6.202503 5.891108 5.230536 0.000000 6.768064 4.146762 3.481647 4.657404 2.171279 4.037892 4.826250 2.620623 6.026225 1.102758 4.035082 4.990367 5.015432 2.338199 6.671511 6.651328 6.122448 1.785006 0.000000 6.789565 2.650410 2.925471 4.254274 2.174266 4.491768 4.844147 3.244892 5.357522 1.103839 2.989988 5.726192 4.226778 3.453776 5.952657 6.157510 5.185262 1.771438 1.791624 0.000000 3.089290 7.269026 4.886706 4.255713 4.517526 2.175537 2.909317 3.282369 5.355758 5.767710 6.372204 1.105661 6.976406 3.498364 5.493896 5.424640 6.330305 6.354798 5.707966 6.523577 0.000000 3.079339 7.066415 4.896102 4.255703 4.515834 2.175339 2.906414 3.279369 5.328359 5.760453 6.398512 1.105670 7.316509 3.492234 5.193483 5.693329 6.253746 6.579334 5.720218 6.260713 1.772221 0.000000 4.307770 7.007378 4.860661 4.663764 4.038357 2.166576 3.477194 2.626760 6.018117 4.991256 6.341772 1.102584 7.217683 2.336299 6.181573 6.360878 6.835970 5.757703 4.669788 5.670504 1.790532 1.790130 0.000000 6.485168 2.976697 2.989179 3.841571 3.643017 5.398910 4.953925 4.805685 4.170148 3.754467 2.144529 6.810926 1.108974 5.537933 5.240600 4.290576 3.774605 3.029998 4.667561 4.170183 7.031757 7.552705 7.196267 0.000000 5.332827 3.287124 2.783002 2.961701 3.956499 5.056492 4.185863 4.919173 2.740219 4.644023 2.200577 6.455163 1.101947 5.873767 3.816445 2.665338 2.366046 4.265424 5.614603 5.005808 6.579944 7.042093 7.089704 1.773996 0.000000 6.843194 2.593542 3.515290 4.156087 4.552211 6.255916 5.514886 5.809245 3.925773 4.740789 2.172212 7.742626 1.102046 6.667915 4.862227 4.157135 3.115193 4.207777 5.796248 4.783224 8.038418 8.298640 8.261540 1.791259 1.813222 0.000000 C11H13BrO 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 0 228.02109999999988 AuxInfo=1/0/N:10,12,9,13,8,5,6,4,11,3,7,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1/rA:26BrO1C3C3C3C3C3C3CCC3CCHHHHHHHHHHHHH/rB:;;s3;s3;;s1s4s6;s5s6;s4;s5;s2s3;s6;s11;s8;s9;s9;s9;s10;s10;s10;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9846137 0.3722764 0.2839680 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= 5356 NPrTT= 26632 LenC2= 5139 LenP2D= 17686. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 157 RedAO= T EigKep= 3.57D-04 NBF= 157 NBsUse= 157 1.00D-06 EigRej= -1.00D+00 NBFU= 157 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= 155 155 155 155 155 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -514.614493850402 -514.596078028071 0.018415822331 -514.773841646507 -0.177763618437 -514.236689237287 0.537152409220 -514.859946743229 -0.623257505942 -514.900551586394 -0.040604843165 -514.901877723414 -0.001326137020 -514.902024386657 -0.000146663244 -514.902062032375 -0.000037645717 -514.902063953829 -0.000001921454 -514.902064281028 -0.000000327199 -514.902064331835 -0.000000050806 -514.902064338831 -0.000000006996 -514.902064339081 -0.000000000250 -514.902064339099 -0.000000000018 -514.902064339099 0.000000000000 -514.902064339 16 5.034006829363e+02 -2.675022460450e+03 9.151334494945e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=78990176. IVT= 94693 IEndB= 94693 NGot= 939524096 MDV= 862505998 LenX= 862505998 LenY= 862480908 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= 12403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523675 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=78903297. 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= 12403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 6.38D-15 1.23D-09 XBig12= 3.52D+02 8.29D+00. AX will form 81 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 6.38D-15 1.23D-09 XBig12= 8.36D+01 1.94D+00. 78 vectors produced by pass 2 Test12= 6.38D-15 1.23D-09 XBig12= 2.74D-01 6.82D-02. 78 vectors produced by pass 3 Test12= 6.38D-15 1.23D-09 XBig12= 1.47D-04 1.37D-03. 45 vectors produced by pass 4 Test12= 6.38D-15 1.23D-09 XBig12= 1.61D-08 1.20D-05. 6 vectors produced by pass 5 Test12= 6.38D-15 1.23D-09 XBig12= 1.90D-12 1.34D-07. 2 vectors produced by pass 6 Test12= 6.38D-15 1.23D-09 XBig12= 1.25D-15 4.54D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 368 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 190.075 -2.750 147.677 2.857 0.455 80.799 341.165 -14.165 263.603 21.666 4.188 140.650 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1249.400S Sat Feb 3 20:45:36 2018 -18.76437 -10.00101 -9.96099 -9.94002 -9.93499 -9.93047 -9.92484 -9.91301 -9.90596 -9.90330 -9.90034 -9.89500 -0.95902 -0.81045 -0.75658 -0.73215 -0.70595 -0.68364 -0.64605 -0.63396 -0.61739 -0.55137 -0.52983 -0.48897 -0.45786 -0.43528 -0.40660 -0.40124 -0.39474 -0.38607 -0.38046 -0.37480 -0.37024 -0.36821 -0.36497 -0.35727 -0.35072 -0.33324 -0.32205 -0.31689 -0.31215 -0.30629 -0.27310 -0.25486 -0.22846 -0.21554 -0.20633 -0.08685 -0.04877 -0.04584 -0.03717 0.03110 0.04346 0.04845 0.07804 0.08438 0.09299 0.10363 0.11344 0.12342 0.12920 0.13581 0.14633 0.14843 0.15500 0.15856 0.16317 0.16657 0.17775 0.18149 0.18721 0.20194 0.21659 0.22410 0.23950 0.24382 0.24883 0.25957 0.26196 0.27211 0.27449 0.28426 0.29261 0.30840 0.31096 0.32323 0.33902 0.34062 0.36439 0.37834 0.38074 0.38664 0.39876 0.40916 0.41166 0.42273 0.42525 0.43814 0.44705 0.44857 0.45751 0.46075 0.47541 0.48214 0.50047 0.51620 0.52434 0.55263 0.58502 0.59462 0.62330 0.63458 0.70021 0.71620 0.73905 0.76424 0.80466 0.81449 0.84780 0.87767 0.90374 0.92163 0.93384 0.96767 0.97978 1.00846 1.05136 1.06037 1.07301 1.08219 1.09076 1.09654 1.11435 1.12956 1.14749 1.17555 1.18620 1.19466 1.21226 1.27842 1.31549 1.34137 1.36769 1.67037 8.09514 22.28722 22.51831 22.56762 22.58902 22.60150 22.62897 22.63309 22.64280 22.69446 22.70643 22.82098 41.53564 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 Br O C C C C C C C C C C C H H H H H H H H H H H H H -0.010805 -0.199106 0.049611 0.395540 0.385925 0.596580 -0.558009 -0.680508 -0.841311 -0.820610 0.050045 -0.831590 -0.759136 0.246237 0.262621 0.254061 0.244822 0.222159 0.227908 0.269079 0.252787 0.254485 0.231357 0.242700 0.258456 0.256702 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Br O C C C C C C C C C C C -0.010805 -0.199106 0.049611 0.395540 0.385925 0.596580 -0.558009 -0.434272 -0.079808 -0.101464 0.050045 -0.092961 -0.001278 0.00000 1.68519009e-01 3.23931781e-01 8.86835364e-01 1.90074836e+02 -2.75017163e+00 1.47677147e+02 2.85696800e+00 4.55076785e-01 8.07988990e+01 -3.9934 -0.0008 -0.0007 -0.0002 2.8298 9.0614 48.9715 71.6252 78.9359 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 48.9351 71.6242 78.9202 108.6277 125.1727 147.5480 156.6884 163.1311 189.3521 218.5983 227.6786 252.5755 283.7068 302.9115 314.4877 354.5553 422.6974 487.3141 522.1857 537.4705 546.7468 571.3895 625.8860 633.9740 687.3441 750.3293 880.7275 939.4535 947.4978 968.6046 1003.2982 1020.3012 1032.4684 1039.4265 1043.8591 1049.8429 1053.2218 1056.1807 1202.1660 1256.2815 1314.8903 1344.8273 1368.5462 1377.5869 1401.8874 1403.7063 1404.6640 1420.6363 1440.1489 1449.7808 1462.7018 1465.2636 1467.6832 1473.7361 1480.3607 1485.5288 1555.0272 1598.8034 1605.0602 2979.4198 2983.2081 2984.9558 2985.4384 3061.8264 3063.4439 3067.2316 3072.6750 3093.5805 3094.8262 3104.1886 3122.8069 3127.1554 4.1856 3.0352 3.0448 1.3291 1.0734 1.9987 1.5973 1.2926 2.5835 3.2746 3.3686 4.6087 3.7104 3.2560 3.3359 3.0377 3.9258 3.1668 3.7110 3.3233 4.4777 4.2177 4.0579 3.3591 4.2225 3.9613 1.2945 2.6813 2.7176 2.8631 1.5829 1.6153 1.8956 1.6121 1.5248 1.6119 1.7451 2.8507 2.4518 2.0402 7.0167 7.0592 1.2293 4.9680 1.2418 1.2048 1.2096 2.4440 1.0691 1.0713 1.0448 1.0475 1.1037 1.1684 1.1347 1.1604 6.4322 6.4317 8.2565 1.0405 1.0371 1.0387 1.0390 1.0970 1.0958 1.0954 1.0898 1.0995 1.1002 1.0981 1.1027 1.0916 0.0059 0.0092 0.0112 0.0092 0.0099 0.0256 0.0231 0.0203 0.0546 0.0922 0.1029 0.1732 0.1760 0.1760 0.1944 0.2250 0.4133 0.4431 0.5962 0.5656 0.7886 0.8113 0.9366 0.7955 1.1754 1.3140 0.5916 1.3943 1.4374 1.5826 0.9388 0.9907 1.1906 1.0262 0.9789 1.0467 1.1405 1.8736 2.0877 1.8971 7.1476 7.5221 1.3565 5.5548 1.4379 1.3987 1.4061 2.9062 1.3065 1.3267 1.3170 1.3251 1.4008 1.4951 1.4651 1.5087 9.1641 9.6865 12.5323 5.4420 5.4382 5.4526 5.4564 6.0594 6.0592 6.0718 6.0621 6.1997 6.2084 6.2342 6.3355 6.2892 5.4880 1.3426 0.0236 0.6961 0.9029 0.5832 3.4533 0.2445 2.2346 0.4954 5.8141 3.2462 0.5633 2.8805 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