Gaussian 09 GINC-KIMIK2031 CBGUSER 000138512 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 271.8929999999999 0 1 AuxInfo=1/0/N:10,11,5,9,4,7,8,6,1,2,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:19BrBrOC3C3C3C3C3C3CCHHHHHHHH/rB:;;;s4;s3s5;s1s4;s2s6;s7s8;s4;s3;s5;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20810.inp" -scrdir="/scratch/" chk=000138512.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000138512 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 79 79 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 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 3 3 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 4 4 4 5 5 6 7 8 9 10 10 10 11 11 11 7 8 6 11 5 7 10 6 12 8 9 9 13 14 15 16 17 18 19 1.8966 1.8954 1.3632 1.4258 1.3948 1.3949 1.4946 1.3948 1.0845 1.395 1.395 1.3949 1.0879 1.0951 1.0958 1.095 1.0955 1.0954 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 5 5 7 4 4 6 3 3 5 1 1 4 2 2 6 7 7 8 4 4 4 14 14 15 3 3 3 17 17 18 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 7 10 10 6 12 12 5 8 8 4 9 9 6 9 9 8 13 13 14 15 16 15 16 16 17 18 19 18 19 19 116.9911 120.0032 118.1402 121.8565 119.9992 116.7258 123.275 118.5713 121.422 120.0067 121.5083 118.4917 120.0 121.1165 118.8862 119.9973 119.9936 120.0388 119.9676 110.6514 112.0842 110.6401 106.8345 109.6259 106.8557 111.7592 111.7594 106.9608 112.672 106.6278 106.6164 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 6 6 6 7 7 10 10 5 5 10 10 5 5 5 7 7 7 4 4 12 12 3 3 5 5 1 1 4 4 2 2 6 6 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 6 6 11 11 11 5 5 5 5 7 7 7 7 10 10 10 10 10 10 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 5 8 17 18 19 6 12 6 12 1 9 1 9 14 15 16 14 15 16 3 8 3 8 2 9 2 9 8 13 8 13 7 13 7 13 0.0383 179.9934 63.6279 -63.6863 179.9776 0.0095 179.9701 -179.8709 0.0896 -179.9357 -0.0047 -0.0599 179.8711 -119.3713 -0.2327 118.9249 60.7507 179.8892 -60.9532 179.9462 -0.0095 -0.0116 -179.9674 0.0911 -179.9497 -179.9545 0.0047 179.9331 -0.0663 0.0 -179.9994 179.9601 -0.0405 0.0 179.9994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 95 114 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 19 19 19 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= 3240 NPrTT= 15801 LenC2= 3171 LenP2D= 11314. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 128 RedAO= T EigKep= 4.02D-04 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00837 0.01350 0.01604 0.02155 0.02155 0.02155 0.02156 0.02156 0.02157 0.02158 0.02161 0.02178 0.07174 0.07207 0.10063 0.10716 0.13802 0.16000 0.16000 0.16000 0.16000 0.16021 0.16104 0.16378 0.17864 0.18805 0.21603 0.23116 0.24608 0.25000 0.25000 0.25034 0.25184 0.30894 0.32926 0.34117 0.34170 0.34190 0.34233 0.34254 0.34301 0.35042 0.35579 0.38564 0.42605 0.42785 0.46395 0.46462 0.47383 0.48001 0.56232 RFO step: Lambda=-9.77327456D-06. 1 2 3 0.00111119 0.00000218 0.00000000 0.00000257 0.00000163 0.00000163 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 3.71294 3.68393 2.63050 2.76385 2.68005 2.67630 2.86273 2.67853 2.06821 2.68460 2.66707 2.65590 2.06534 2.08930 2.08456 2.08936 2.09305 2.09305 2.07800 2.05948 2.04324 2.09896 2.14098 2.13450 2.06067 2.08802 2.17142 2.04226 2.06950 2.09830 2.05400 2.13089 2.09439 2.08554 2.10325 2.08498 2.10499 2.09321 1.94085 1.93935 1.94067 1.88897 1.86221 1.88893 1.94399 1.94398 1.83343 1.91516 1.91278 1.91278 0.00032 -3.14126 1.07193 -1.07246 3.14133 0.00001 -3.14158 -3.14125 0.00034 -3.14139 0.00005 -0.00014 3.14130 -2.10783 -0.00241 2.10284 1.03411 3.13953 -1.03840 3.14153 -0.00008 -0.00007 3.14151 0.00013 -3.14151 -3.14145 0.00009 3.14141 -0.00021 -0.00004 3.14153 3.14150 -0.00006 -0.00003 3.14158 0.00044 0.00009 0.00068 0.00153 0.00016 -0.00041 -0.00015 0.00003 -0.00014 0.00004 -0.00012 0.00006 -0.00015 -0.00004 -0.00018 -0.00005 -0.00021 -0.00021 -0.00017 0.00028 -0.00018 -0.00015 0.00033 0.00008 -0.00014 0.00005 0.00041 -0.00029 -0.00012 -0.00012 -0.00022 0.00034 -0.00007 0.00001 0.00006 -0.00018 0.00002 0.00017 0.00003 0.00003 0.00004 0.00002 -0.00014 0.00001 -0.00021 -0.00020 -0.00045 0.00027 0.00029 0.00029 0.00000 0.00000 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00000 0.00007 -0.00006 0.00000 0.00007 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 0.00107 -0.00059 0.00025 0.00253 -0.00046 -0.00092 -0.00100 -0.00087 0.00002 -0.00024 -0.00062 -0.00052 -0.00027 -0.00005 -0.00035 -0.00005 -0.00018 -0.00018 -0.00063 -0.00237 -0.00102 0.00035 0.00067 0.00041 0.00073 -0.00114 0.00017 -0.00001 -0.00017 -0.00100 -0.00059 0.00159 -0.00069 0.00022 0.00047 -0.00128 0.00035 0.00093 -0.00029 -0.00035 -0.00027 0.00095 -0.00093 0.00094 -0.00078 -0.00078 0.00001 -0.00079 0.00124 0.00124 -0.00002 0.00001 -0.00105 0.00110 0.00002 -0.00001 0.00001 -0.00008 -0.00005 -0.00003 0.00000 0.00004 0.00007 -0.00068 0.00010 0.00087 -0.00075 0.00003 0.00080 0.00004 0.00001 0.00002 -0.00001 -0.00006 -0.00003 -0.00003 -0.00001 0.00003 0.00003 0.00000 0.00001 0.00003 0.00002 0.00000 0.00000 0.00246 0.00118 0.00130 0.00313 0.00077 -0.00032 0.00008 0.00049 -0.00023 0.00064 0.00013 0.00048 -0.00029 -0.00003 -0.00035 -0.00004 -0.00049 -0.00049 -0.00021 0.00153 -0.00059 -0.00076 0.00136 0.00025 -0.00098 0.00074 0.00140 -0.00119 -0.00020 -0.00011 -0.00081 0.00091 0.00011 -0.00018 0.00007 -0.00043 -0.00014 0.00057 0.00020 0.00067 0.00025 -0.00001 -0.00119 -0.00001 -0.00112 -0.00110 -0.00366 0.00240 0.00167 0.00167 -0.00007 -0.00013 0.00081 -0.00070 0.00005 0.00001 0.00001 -0.00015 -0.00016 -0.00005 -0.00005 0.00012 0.00012 -0.00007 0.00051 0.00112 -0.00025 0.00034 0.00094 -0.00002 0.00004 -0.00001 0.00005 -0.00004 -0.00001 -0.00009 -0.00006 0.00004 0.00005 0.00004 0.00005 0.00005 0.00004 0.00002 0.00001 0.00353 0.00059 0.00155 0.00566 0.00031 -0.00124 -0.00092 -0.00038 -0.00021 0.00040 -0.00049 -0.00004 -0.00056 -0.00009 -0.00070 -0.00009 -0.00066 -0.00067 -0.00085 -0.00084 -0.00162 -0.00041 0.00203 0.00065 -0.00025 -0.00040 0.00157 -0.00120 -0.00037 -0.00111 -0.00140 0.00251 -0.00058 0.00004 0.00055 -0.00171 0.00022 0.00150 -0.00009 0.00032 -0.00003 0.00095 -0.00212 0.00093 -0.00191 -0.00189 -0.00365 0.00160 0.00290 0.00290 -0.00009 -0.00012 -0.00025 0.00040 0.00007 0.00000 0.00002 -0.00023 -0.00021 -0.00008 -0.00005 0.00016 0.00019 -0.00075 0.00061 0.00199 -0.00100 0.00036 0.00174 0.00002 0.00005 0.00001 0.00004 -0.00010 -0.00004 -0.00012 -0.00006 0.00006 0.00008 0.00004 0.00006 0.00008 0.00006 0.00002 0.00000 3.71647 3.68453 2.63206 2.76951 2.68036 2.67507 2.86182 2.67815 2.06800 2.68500 2.66658 2.65586 2.06478 2.08922 2.08386 2.08927 2.09238 2.09238 2.07715 2.05864 2.04163 2.09855 2.14301 2.13515 2.06041 2.08762 2.17299 2.04106 2.06913 2.09719 2.05260 2.13340 2.09381 2.08558 2.10380 2.08327 2.10520 2.09471 1.94076 1.93967 1.94064 1.88992 1.86009 1.88986 1.94208 1.94209 1.82979 1.91676 1.91569 1.91568 0.00023 -3.14138 1.07168 -1.07205 3.14141 0.00001 -3.14156 -3.14148 0.00013 -3.14147 0.00000 0.00002 3.14149 -2.10858 -0.00180 2.10483 1.03312 3.13990 -1.03666 3.14155 -0.00003 -0.00006 3.14155 0.00004 -3.14155 -3.14157 0.00003 3.14147 -0.00012 0.00000 3.14159 3.14158 -0.00001 -0.00001 3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001526 0.000237 0.004292 0.001111 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.088843e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 3 3 4 4 4 5 5 6 7 8 9 10 10 10 11 11 11 7 8 6 11 5 7 10 6 12 8 9 9 13 14 15 16 17 18 19 1.9648 1.9495 1.392 1.4626 1.4182 1.4162 1.5149 1.4174 1.0944 1.4206 1.4114 1.4054 1.0929 1.1056 1.1031 1.1056 1.1076 1.1076 1.0996 -DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0007|-DE/DX = 0.0015|-DE/DX = 0.0002|-DE/DX = -0.0004|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002 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 6 5 5 7 4 4 6 3 3 5 1 1 4 2 2 6 7 7 8 4 4 4 14 14 15 3 3 3 17 17 18 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 7 10 10 6 12 12 5 8 8 4 9 9 6 9 9 8 13 13 14 15 16 15 16 16 17 18 19 18 19 19 117.9996 117.0693 120.2615 122.6692 122.2979 118.0674 119.6346 124.4134 117.0131 118.5735 120.2236 117.6853 122.0911 119.9999 119.4928 120.5073 119.4608 120.6069 119.9323 111.2027 111.1166 111.1922 108.2299 106.697 108.228 111.3824 111.3818 105.048 109.7305 109.5945 109.5943 -DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0003 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 11 11 6 6 6 7 7 10 10 5 5 10 10 5 5 5 7 7 7 4 4 12 12 3 3 5 5 1 1 4 4 2 2 6 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 6 6 11 11 11 5 5 5 5 7 7 7 7 10 10 10 10 10 10 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 5 8 17 18 19 6 12 6 12 1 9 1 9 14 15 16 14 15 16 3 8 3 8 2 9 2 9 8 13 8 13 7 13 7 0.0184 -179.9809 61.4169 -61.4473 179.9851 0.0004 -179.9995 -179.9805 0.0196 -179.9885 0.003 -0.0081 179.9834 -120.7698 -0.1381 120.484 59.2503 179.8821 -59.4958 179.9963 -0.0044 -0.0038 179.9955 0.0076 -179.9955 -179.9918 0.0051 179.9894 -0.0119 -0.0023 179.9964 179.995 -0.0037 -0.0019 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.8929999999999 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108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 O 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.21202 0.79364 0.96622 1.35427 1.35616 0.18451 0.49643 0.54852 0.01056 0.02966 0.02255 1.21245 0.79315 1.20483 1.10337 1.35907 0.36832 0.30093 0.54364 0.01853 0.02183 0.02155 1.13222 0.85945 0.94071 0.88307 1.08348 1.07871 1.30839 0.25636 0.21933 0.46605 1.17435 0.81387 0.75798 0.34745 0.92516 0.91147 0.76893 -0.19525 -0.29298 0.17298 1.17425 0.81397 0.74771 0.52906 0.91664 0.93463 0.81901 0.12233 0.23358 0.29128 1.17435 0.81392 0.77691 0.22632 0.79271 0.95416 0.83268 0.01162 -0.30794 0.17020 1.17436 0.81390 0.73416 0.73798 0.78507 0.94335 0.86305 -0.03170 0.13545 0.28889 1.17434 0.81399 0.73251 0.74138 0.88551 0.84298 0.86902 0.12142 -0.01524 0.28914 1.17435 0.81398 0.75643 0.48662 0.90080 0.95540 0.77916 -0.08971 0.15358 0.19852 1.17414 0.81426 0.72392 0.72822 0.92437 0.89365 0.93856 0.20299 0.19154 0.23687 1.17427 0.81429 0.74855 0.68562 0.97144 0.72389 0.97453 0.23621 0.06085 0.17720 0.51810 0.21254 0.51226 0.21854 0.51015 0.23620 0.51637 0.25816 0.51019 0.23603 0.51622 0.25625 0.51623 0.25625 0.51551 0.22560 -0.4923 -3.8112 -0.0011 3.8429 -84.1392 -75.0871 -85.6164 5.6361 -0.0070 0.0028 -2.5249 6.5271 -4.0022 5.6361 -0.0070 0.0028 -56.2459 -87.4232 0.0255 -23.8216 -48.4192 0.0113 -15.6093 -29.6702 0.0112 -0.0064 -2381.8738 -1320.5831 -117.5203 101.2228 0.0751 56.8103 0.0085 0.0775 0.0437 -582.9548 -436.7210 -256.1237 -0.0019 0.0255 16.3616 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.8929999999999 AuxInfo=1/0/N:10,11,5,9,4,7,8,6,1,2,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:19BrBrOC3C3C3C3C3C3CCHHHHHHHH/rB:;;;s4;s3s5;s1s4;s2s6;s7s8;s4;s3;s5;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.782697 0.000000 6.174107 3.060577 0.000000 2.944080 4.804507 3.779171 0.000000 4.251073 4.248282 2.485341 1.418223 0.000000 4.784952 2.930528 1.392003 2.483673 1.417417 0.000000 1.964805 4.233103 4.211134 1.416238 2.417670 2.820767 0.000000 4.227973 1.949454 2.398376 2.855089 2.439965 1.420628 2.432763 0.000000 2.903301 2.910903 3.695957 2.474157 2.812233 2.453690 1.411354 1.405440 0.000000 3.250567 6.319266 5.029176 1.514893 2.543949 3.862733 2.572315 4.369813 3.874069 0.000000 7.044243 4.509819 1.462568 4.300490 2.882281 2.447110 5.107110 3.736014 4.900343 5.226312 0.000000 5.104792 5.107892 2.752356 2.160972 1.094449 2.177387 3.406332 3.434305 3.906665 2.718292 2.550827 0.000000 2.989496 3.005531 4.565889 3.461405 3.905160 3.442836 2.181085 2.168561 1.092929 4.752147 5.864843 4.999588 0.000000 3.129684 6.803541 5.710765 2.174577 3.281625 4.517165 2.899214 4.885582 4.235719 1.105612 5.949449 3.494101 4.998274 0.000000 4.351575 6.783893 4.995575 2.171591 2.634313 4.051032 3.478349 4.865870 4.645744 1.103102 4.877117 2.341648 5.615293 1.789489 0.000000 3.133273 6.803058 5.708601 2.174469 3.279882 4.515633 2.900627 4.885116 4.236469 1.105643 5.946686 3.491494 4.999615 1.774048 1.789492 0.000000 7.028866 5.067201 2.132391 4.220422 2.874224 2.776903 5.159084 4.105021 5.130028 4.972853 1.107592 2.353477 6.132812 5.551256 4.525214 5.830744 0.000000 7.029093 5.067571 2.132385 4.220650 2.874396 2.777108 5.159381 4.105339 5.130369 4.972865 1.107595 2.353506 6.133186 5.833161 4.526001 5.547905 1.811581 0.000000 8.044029 4.800466 2.045336 5.369091 3.953309 3.319057 6.087954 4.443498 5.724047 6.325864 1.099629 3.645046 6.611225 7.038381 5.959782 7.035559 1.803564 1.803564 0.000000 0.8359128 0.2964652 0.2194641 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= 127 128 128 128 128 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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= 3240 NPrTT= 15801 LenC2= 3163 LenP2D= 11218. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 128 RedAO= T EigKep= 4.90D-04 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 127 127 127 127 127 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -410.912679930776 -410.961888683584 -0.049208752808 -411.079388580736 -0.117499897152 -411.079687388507 -0.000298807771 -411.088845490953 -0.009158102446 -411.089223606739 -0.000378115786 -411.089232698236 -0.000009091497 -411.089233896553 -0.000001198317 -411.089234018342 -0.000000121788 -411.089234035128 -0.000000016786 -411.089234036230 -0.000000001103 -411.089234036339 -0.000000000109 -411.089234036347 -0.000000000008 -411.089234036344 0.000000000003 -411.089234036 14 3.920531303987e+02 -2.020963818329e+03 6.807243781108e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227452. IVT= 69276 IEndB= 69276 NGot= 939524096 MDV= 905369925 LenX= 905369925 LenY= 905353100 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.93668765e-01 -1.49945987e+00 -4.50413868e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 35 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.023460854 0.005065473 -0.000001632 -0.015609134 0.014420403 -0.000022528 -0.024195668 0.023822742 0.000009032 0.010856001 -0.017179558 -0.000099486 0.015981216 0.002432709 0.000029511 -0.002746339 -0.018662894 -0.000039809 -0.012550876 0.002634158 -0.000019688 0.005090004 0.004236337 0.000053465 0.002163196 0.009937258 0.000027796 0.002374830 -0.007145198 0.000200108 -0.020304167 -0.011478644 0.000000788 -0.003805444 -0.002097175 0.000002580 0.000067536 0.003899947 -0.000002277 0.007934334 0.000228705 0.002522211 -0.004125031 -0.003608988 -0.000003628 0.007959031 0.000224818 -0.002658706 0.006208391 -0.005524924 0.003709865 0.006234586 -0.005535037 -0.003712412 -0.004993320 0.004329865 0.000004813 0.024195668 0.008921741 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -411.101242886188 -411.101336213712 -0.000093327524 -411.101318174424 0.000018039288 -411.101350961173 -0.000032786749 -411.101351991025 -0.000001029852 -411.101352052123 -0.000000061098 -411.101352073162 -0.000000021039 -411.101352073934 -0.000000000773 -411.101352073987 -0.000000000053 -411.101352073982 0.000000000005 -411.101352073993 -0.000000000011 -411.101352074 11 3.913811005676e+02 -1.999510664399e+03 6.704384805471e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227452. IVT= 69276 IEndB= 69276 NGot= 939524096 MDV= 905369925 LenX= 905369925 LenY= 905353100 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= 8256 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 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 -18.809758 -9.988179 -9.967477 -9.965435 -9.963761 -9.942748 -9.932845 -9.926664 -9.905503 -0.989392 -0.816321 -0.770317 -0.745932 -0.706740 -0.692215 -0.654117 -0.621635 -0.568285 -0.534719 -0.487685 -0.462098 -0.429974 -0.428081 -0.418144 -0.391249 -0.389810 -0.378606 -0.360368 -0.355736 -0.342549 -0.333645 -0.308076 -0.297001 -0.280540 -0.258881 -0.258613 -0.249889 -0.227830 -0.200942 -0.062253 -0.056409 -0.045655 -0.033919 0.027602 0.037220 0.044276 0.052797 0.056062 0.060495 0.061747 0.082511 0.095044 0.101457 0.119364 0.143561 0.144881 0.151823 0.159925 0.171119 0.174577 0.188694 0.204363 0.226617 0.235962 0.248164 0.254520 0.257057 0.280282 0.297611 0.297806 0.308273 0.337681 0.344754 0.355547 0.363405 0.367773 0.376692 0.383442 0.403736 0.405833 0.415556 0.426371 0.429797 0.442966 0.447139 0.453425 0.471086 0.478782 0.479411 0.511805 0.521835 0.568149 0.598877 0.626094 0.693827 0.711305 0.739891 0.766188 0.784527 0.829430 0.879281 0.887279 0.944417 0.987548 0.999980 1.029795 1.030993 1.068584 1.071070 1.075120 1.105405 1.119573 1.182283 1.262124 1.288358 1.371169 1.770842 7.295027 8.151353 22.257313 22.500431 22.506625 22.575317 22.623695 22.646437 22.680496 22.777753 41.544053 29.116081 15.956256 15.956301 15.956357 15.958191 15.955758 15.954090 15.953804 15.955715 2.538669 1.386831 0.890218 0.943681 1.278884 1.545322 1.552677 1.537109 1.429749 1.617364 1.479853 1.285248 1.265183 1.172994 1.196454 1.403494 0.915578 1.207538 1.124540 1.032800 1.317922 1.305841 1.190715 2.043145 0.969947 1.104086 0.760902 0.827278 1.092540 1.511437 1.442342 1.432517 1.643269 1.421376 0.944866 1.151411 0.232193 0.403672 0.660787 0.407039 0.252696 1.764849 0.960211 1.248981 1.104138 1.322802 1.319412 1.087710 1.600344 1.123156 0.958355 1.468392 1.526011 1.094505 1.084177 1.268074 1.514111 1.082840 1.989834 1.218544 1.283574 1.348270 2.015761 1.758975 1.377903 1.867013 2.227864 1.846240 1.420456 1.503022 2.035252 2.319176 1.811099 1.462324 1.248013 1.680093 1.267173 1.320541 1.646607 1.040910 1.521977 2.545570 2.716424 3.180365 1.900646 2.278187 1.945672 2.408931 2.102149 2.757080 2.647439 2.929326 2.652325 2.950776 2.994646 2.804835 2.802609 2.497988 2.525391 2.894485 2.672648 2.925808 2.836457 2.810247 2.730921 2.638541 2.875982 5.416564 3.345108 3.535753 57.400135 57.391030 57.404558 57.405125 57.392605 57.386969 57.388723 57.382612 105.841731 3.913811005676D+02 PT449.200S 2017-07-12T14:14:13.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Br Br O C C C C C C C C H H H H H H H H 0.025485 0.052327 -0.227777 0.616045 -0.582460 0.555076 -0.444520 -0.455050 -0.129126 -0.828530 -0.566858 0.269361 0.269195 0.253643 0.225471 0.253771 0.227535 0.227522 0.258889 0.00000 -9.94275 -9.93284 -9.92666 -9.90550 -0.98939 -0.81632 -0.77032 -0.74593 -0.70674 -0.69221 -0.65412 -0.62163 -0.56828 -0.53472 -0.48768 -0.46210 -0.42997 -0.42808 -0.41814 -0.39125 -0.38981 -0.37861 -0.36037 -0.35574 -0.34255 -0.33364 -0.30808 -0.29700 -0.28054 -0.25888 -0.25861 -0.24989 -0.22783 -0.20094 -0.06225 -0.05641 -0.04565 -0.03392 0.02760 0.03722 0.04428 0.05280 0.05606 0.06050 0.06175 0.08251 0.09504 0.10146 0.11936 0.14356 0.14488 0.15182 0.15993 0.17112 0.17458 0.18869 0.20436 0.22662 0.23596 0.24816 0.25452 0.25706 0.28028 0.29761 0.29781 0.30827 0.33768 0.34475 0.35555 0.36340 0.36777 0.37669 0.38344 0.40374 0.40583 0.41556 0.42637 0.42980 0.44297 0.44714 0.45343 0.47109 0.47878 0.47941 0.51181 0.52183 0.56815 0.59888 0.62609 0.69383 0.71131 0.73989 0.76619 0.78453 0.82943 0.87928 0.88728 0.94442 0.98755 0.99998 1.02979 1.03099 1.06858 1.07107 1.07512 1.10540 1.11957 1.18228 1.26212 1.28836 1.37117 1.77084 7.29503 8.15135 22.25731 22.50043 22.50663 22.57532 22.62369 22.64644 22.68050 22.77775 41.54405 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 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-0.21661 -1.37954 -0.05500 -0.41579 -0.55245 -0.14087 -0.00139 -0.45200 -0.23490 -0.06000 -0.00073 -0.00580 -0.75377 0.62410 0.00675 0.81103 -0.00105 0.29143 -0.00085 0.47032 1.23830 -0.05830 -0.00185 0.03214 0.04622 0.30276 -0.47991 0.53117 -0.04092 0.32869 0.58949 -0.00056 -1.02049 -0.68167 -0.97957 0.09455 0.01676 -0.00014 0.86048 -0.02724 -0.00065 0.77297 1.67183 0.74314 -1.28487 -1.52580 -0.97465 0.52932 0.24868 -0.34519 -0.12082 -0.04832 -0.03593 -0.09127 0.09641 -0.02185 -0.01517 -0.02284 0.05904 -0.07538 -0.00847 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 O 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 O 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.21384 0.78615 0.96194 1.34443 1.35489 0.20375 0.50567 0.55922 0.01052 0.02922 0.02360 1.21405 0.78671 1.18260 1.11392 1.35743 0.36692 0.32143 0.55081 0.01817 0.02202 0.02228 1.13233 0.85935 0.94666 0.90057 1.04242 1.08096 1.30862 0.24940 0.25516 0.47391 1.17441 0.81395 0.75753 0.37999 0.90813 0.90066 0.76642 -0.18486 -0.28279 0.18209 1.17430 0.81404 0.74549 0.54635 0.90089 0.92403 0.81525 0.09676 0.23281 0.29341 1.17442 0.81398 0.77398 0.27972 0.78219 0.93633 0.82392 -0.00582 -0.26180 0.18227 1.17448 0.81391 0.73720 0.74377 0.75590 0.92657 0.85385 0.01844 0.09198 0.28296 1.17445 0.81398 0.73531 0.74776 0.86627 0.82769 0.85386 0.10720 0.00515 0.28405 1.17437 0.81402 0.75661 0.50210 0.89164 0.95209 0.77799 -0.08848 0.15005 0.20572 1.17418 0.81430 0.72259 0.73967 0.91278 0.88785 0.93447 0.20144 0.19460 0.23574 1.17435 0.81431 0.74863 0.69269 0.94720 0.72265 0.96689 0.21738 0.07104 0.18227 0.51437 0.23061 0.50880 0.22080 0.50561 0.23959 0.51228 0.26304 0.50560 0.23958 0.51121 0.26381 0.51121 0.26381 0.51200 0.23476 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Br Br O C C C C C C C C H H H H H H H H 0.006759 0.043668 -0.249369 0.584458 -0.543333 0.500821 -0.399051 -0.415735 -0.136124 -0.817605 -0.537407 0.255012 0.270401 0.254802 0.224688 0.254819 0.224979 0.224977 0.253237 0.00000 -2.78376616e-01 -1.58113157e+00 -3.61820296e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7076 -4.0188 -0.0001 4.0806 -83.0644 -75.1654 -86.3994 5.4219 -0.0025 0.0015 -1.5213 6.3777 -4.8563 5.4219 -0.0025 0.0015 -64.0752 -88.4331 0.0469 -23.4667 -52.3785 0.0230 -15.9091 -29.5743 0.0179 0.0036 -2512.3138 -1323.7657 -119.2087 98.5832 0.0998 53.2003 -0.0274 0.0863 -0.0081 -607.0083 -466.9542 -258.1157 -0.0011 0.0232 15.9300 0 -411.1013521 4.866E-9 4.709E-4 -1.1310828,4.7416574,-3.6105746,4.0310614,-0.0018635,0.001121 C01 [X(C8H8Br2O1)] -0.2783766 -1.5811316 -0.0000362 @ 0.000415429 0.000135070 0.000000362 -0.000077470 0.000056877 -0.000001929 -0.000203316 0.001495787 0.000005512 0.000883020 0.000255669 -0.000012510 -0.000131691 0.000069417 0.000007404 0.000527610 -0.000214982 0.000001133 -0.001169004 -0.000541003 -0.000003054 0.000045361 -0.000171797 0.000000981 0.000295797 0.000429731 0.000002754 -0.000491798 -0.000242193 0.000003695 -0.000785491 -0.002368114 -0.000003077 0.000127689 0.000111092 -0.000002231 0.000025847 -0.000161556 -0.000000738 0.000074323 0.000030500 -0.000112331 0.000089377 0.000158346 -0.000004805 0.000079606 0.000030918 0.000118196 0.000049697 0.000289673 -0.000098236 0.000049546 0.000289068 0.000099484 0.000195468 0.000347497 -0.000000612 271.8929999999999 AuxInfo=1/0/N:10,11,5,9,4,7,8,6,1,2,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:19BrBrOC3C3C3C3C3C3CCHHHHHHHH/rB:;;;s4;s3s5;s1s4;s2s6;s7s8;s4;s3;s5;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000138512 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C8H8Br2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 271.8929999999999 0 1 AuxInfo=1/0/N:10,11,5,9,4,7,8,6,1,2,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:19BrBrOC3C3C3C3C3C3CCHHHHHHHH/rB:;;;s4;s3s5;s1s4;s2s6;s7s8;s4;s3;s5;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21165.inp" -scrdir="/scratch/" chk=000138512-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 000138512 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 79 79 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 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 3 3 0 0 0 0 0 0 0 0 0 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 (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| 0.002312 0.000453 0.005741 0.002238 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.266107e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 526.5897233719 128 286 128 39 39 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.8929999999999 AuxInfo=1/0/N:10,11,5,9,4,7,8,6,1,2,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:19BrBrOC3C3C3C3C3C3CCHHHHHHHH/rB:;;;s4;s3s5;s1s4;s2s6;s7s8;s4;s3;s5;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.782697 0.000000 6.174107 3.060577 0.000000 2.944079 4.804507 3.779171 0.000000 4.251074 4.248283 2.485341 1.418223 0.000000 4.784951 2.930528 1.392004 2.483672 1.417417 0.000000 1.964805 4.233103 4.211134 1.416237 2.417670 2.820766 0.000000 4.227973 1.949453 2.398376 2.855089 2.439966 1.420628 2.432763 0.000000 2.903301 2.910903 3.695958 2.474157 2.812233 2.453690 1.411353 1.405441 0.000000 3.250567 6.319266 5.029177 1.514894 2.543950 3.862733 2.572315 4.369814 3.874069 0.000000 7.044243 4.509819 1.462568 4.300490 2.882281 2.447110 5.107109 3.736014 4.900343 5.226312 0.000000 5.104792 5.107892 2.752357 2.160972 1.094448 2.177387 3.406332 3.434305 3.906665 2.718292 2.550828 0.000000 2.989496 3.005530 4.565888 3.461404 3.905160 3.442836 2.181086 2.168561 1.092929 4.752147 5.864842 4.999587 0.000000 3.129684 6.803541 5.710765 2.174577 3.281626 4.517164 2.899214 4.885583 4.235719 1.105612 5.949449 3.494101 4.998274 0.000000 4.351575 6.783893 4.995576 2.171591 2.634313 4.051032 3.478349 4.865870 4.645744 1.103102 4.877117 2.341648 5.615293 1.789489 0.000000 3.133272 6.803059 5.708602 2.174469 3.279883 4.515633 2.900627 4.885117 4.236470 1.105643 5.946687 3.491494 4.999615 1.774048 1.789492 0.000000 7.028866 5.067202 2.132391 4.220422 2.874224 2.776904 5.159084 4.105021 5.130028 4.972853 1.107593 2.353477 6.132812 5.551256 4.525214 5.830744 0.000000 7.029093 5.067570 2.132384 4.220650 2.874395 2.777107 5.159380 4.105338 5.130368 4.972865 1.107594 2.353505 6.133186 5.833161 4.526001 5.547905 1.811581 0.000000 8.044030 4.800466 2.045336 5.369091 3.953309 3.319057 6.087954 4.443499 5.724047 6.325865 1.099629 3.645047 6.611225 7.038382 5.959783 7.035559 1.803565 1.803564 0.000000 C8H8Br2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.8929999999999 AuxInfo=1/0/N:10,11,5,9,4,7,8,6,1,2,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3/rA:19BrBrOC3C3C3C3C3C3CCHHHHHHHH/rB:;;;s4;s3s5;s1s4;s2s6;s7s8;s4;s3;s5;s9;s10;s10;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;;;; 0.8359128 0.2964652 0.2194642 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= 3240 NPrTT= 15801 LenC2= 3163 LenP2D= 11218. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 128 RedAO= T EigKep= 4.90D-04 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 127 127 127 127 127 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -410.943544218169 -410.984969225204 -0.041425007034 -411.090092739596 -0.105123514392 -411.090498369038 -0.000405629442 -411.100800778681 -0.010302409643 -411.101293545915 -0.000492767234 -411.101303747253 -0.000010201338 -411.101307143067 -0.000003395815 -411.101307344118 -0.000000201050 -411.101307426561 -0.000000082443 -411.101307427288 -0.000000000727 -411.101307427887 -0.000000000599 -411.101307427894 -0.000000000006 -411.101307427908 -0.000000000014 -411.101307428 14 3.913810995098e+02 -1.999510434937e+03 6.704383046276e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227660. IVT= 69484 IEndB= 69484 NGot= 939524096 MDV= 905369717 LenX= 905369717 LenY= 905352892 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523774 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35164044. 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 58 vectors produced by pass 0 Test12= 5.78D-15 1.67D-09 XBig12= 3.47D+02 8.24D+00. AX will form 58 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 5.78D-15 1.67D-09 XBig12= 9.68D+01 1.69D+00. 57 vectors produced by pass 2 Test12= 5.78D-15 1.67D-09 XBig12= 8.72D-01 2.30D-01. 57 vectors produced by pass 3 Test12= 5.78D-15 1.67D-09 XBig12= 1.50D-03 5.72D-03. 42 vectors produced by pass 4 Test12= 5.78D-15 1.67D-09 XBig12= 2.17D-07 6.05D-05. 7 vectors produced by pass 5 Test12= 5.78D-15 1.67D-09 XBig12= 2.96D-11 1.27D-06. 2 vectors produced by pass 6 Test12= 5.78D-15 1.67D-09 XBig12= 6.36D-15 1.36D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 280 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 123.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 183.164 -0.714 134.917 0.015 0.008 53.195 323.614 1.196 240.194 0.019 0.010 78.415 (Enter /mnt/data/applications/G09/g09/l716.exe) PT642.500S 2017-07-12T14:17:32.000+02:00 -18.80976 -9.98818 -9.96747 -9.96544 -9.96376 -9.94274 -9.93284 -9.92666 -9.90550 -0.98939 -0.81632 -0.77032 -0.74594 -0.70674 -0.69222 -0.65412 -0.62164 -0.56829 -0.53472 -0.48768 -0.46210 -0.42998 -0.42808 -0.41815 -0.39125 -0.38981 -0.37861 -0.36037 -0.35573 -0.34255 -0.33365 -0.30808 -0.29700 -0.28055 -0.25888 -0.25863 -0.24987 -0.22784 -0.20095 -0.06225 -0.05642 -0.04566 -0.03393 0.02759 0.03722 0.04428 0.05281 0.05605 0.06051 0.06175 0.08251 0.09504 0.10146 0.11938 0.14356 0.14489 0.15182 0.15993 0.17112 0.17458 0.18869 0.20435 0.22662 0.23594 0.24816 0.25452 0.25705 0.28028 0.29762 0.29796 0.30830 0.33767 0.34481 0.35550 0.36342 0.36777 0.37670 0.38343 0.40370 0.40584 0.41561 0.42647 0.42989 0.44296 0.44716 0.45339 0.47111 0.47880 0.47938 0.51180 0.52183 0.56816 0.59888 0.62607 0.69382 0.71127 0.73990 0.76615 0.78451 0.82943 0.87928 0.88728 0.94441 0.98755 0.99999 1.02975 1.03098 1.06859 1.07107 1.07511 1.10538 1.11955 1.18228 1.26213 1.28835 1.37115 1.77082 7.29495 8.15125 22.25732 22.50043 22.50663 22.57532 22.62370 22.64644 22.68050 22.77776 41.54405 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Br Br O C C C C C C C C H H H H H H H H 0.006719 0.043666 -0.249351 0.584664 -0.543235 0.500692 -0.399247 -0.415634 -0.136154 -0.817576 -0.537461 0.255012 0.270395 0.254783 0.224688 0.254801 0.225000 0.224999 0.253240 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Br Br O C C C C C C C C 0.006719 0.043666 -0.249351 0.584664 -0.288223 0.500692 -0.399247 -0.415634 0.134241 -0.083304 0.165777 0.00000 -2.89035375e-02 1.60535816e+00 3.59484966e-05 1.83163787e+02 -7.13874534e-01 1.34916976e+02 1.54256711e-02 7.53800400e-03 5.31947106e+01 -7.9471 -5.0915 -0.0006 -0.0005 0.0003 3.3977 60.6209 98.0023 122.8272 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 60.6167 97.9998 122.8270 136.1358 146.4007 154.6136 213.4803 229.0080 249.7364 268.7265 290.6825 345.2983 399.3521 447.4094 536.1821 559.1411 609.4396 629.1963 701.3824 710.5102 851.2135 878.9844 911.9635 1000.5330 1015.6040 1032.1354 1044.5120 1115.1370 1159.5664 1180.5326 1247.7774 1257.3751 1352.2278 1363.7650 1402.2141 1442.1830 1453.6673 1462.3376 1471.4813 1472.6387 1478.4398 1565.3595 1586.8005 2960.1911 2982.4693 3048.5683 3062.9406 3089.9254 3128.3568 3153.5299 3173.7060 3.9345 4.4793 21.1778 2.9240 1.2243 5.2337 1.6467 4.4005 5.5750 1.6852 8.6496 6.6390 3.5343 2.9858 5.5143 4.9029 5.5287 6.6750 6.2496 3.1359 1.5356 1.3813 4.9829 1.8320 4.6310 3.9123 1.5204 1.2587 1.3661 1.8261 3.0558 1.6058 4.7642 8.4925 1.2310 1.3038 2.0044 1.0444 1.0493 1.1000 1.2153 9.1750 6.1512 1.0334 1.0369 1.1040 1.0974 1.0997 1.0991 1.0901 1.0931 0.0085 0.0253 0.1882 0.0319 0.0155 0.0737 0.0442 0.1360 0.2049 0.0717 0.4306 0.4664 0.3321 0.3522 0.9340 0.9031 1.2099 1.5570 1.8114 0.9327 0.6555 0.6288 2.4417 1.0805 2.8143 2.4556 0.9773 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