Gaussian 09 GINC-KIMIK2022 CBGUSER 000230404 EM64L-G09RevD.01 4-Jan-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 283.85909999999996 0 1 AuxInfo=1/0/N:9,8,11,10,7,2,1,4,6,3,5/CRV:3.3,4.3,9.1,11.1/rA:17BrBrOOO1O1CCCC3C3HHHHHH/rB:;;;;;s1;s2s7;s7;s3s5s7;s4s6s8;s8;s9;s9;s9;s3;s4;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18155.inp" -scrdir="/scratch/" chk=000230404.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 000230404 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 79 79 16 16 16 16 12 12 12 12 12 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 1 2 3 3 4 4 5 6 7 7 7 8 8 9 9 9 7 8 10 16 11 17 10 11 8 9 10 11 12 13 14 15 1.9915 1.9557 1.364 1.0019 1.3668 1.0003 1.2069 1.206 1.5367 1.5105 1.5369 1.5181 1.1301 1.1007 1.1032 1.1072 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 1 1 1 8 8 9 2 2 2 7 7 11 7 7 7 13 13 14 3 3 5 4 4 6 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 16 17 8 9 10 9 10 10 7 11 12 11 12 12 13 14 15 14 15 15 5 7 7 6 8 8 112.2112 112.6856 108.2691 109.8148 103.276 114.284 108.8793 111.6959 112.0913 106.043 106.1387 113.0478 110.3636 108.8222 112.7555 111.8305 111.4219 106.8043 106.7492 106.9205 121.4899 110.7307 127.772 121.4972 108.3986 130.1029 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 17 17 1 1 1 9 9 9 10 10 10 1 1 1 8 8 8 10 10 10 1 1 8 8 9 9 2 2 7 7 12 12 3 3 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 5 7 6 8 2 11 12 2 11 12 2 11 12 13 14 15 13 14 15 13 14 15 3 5 3 5 3 5 4 6 4 6 4 6 0.7283 -178.3554 0.0938 -179.5246 -63.5553 176.6552 54.5204 59.1672 -60.6223 177.2429 -175.1768 65.0337 -57.1011 56.9616 -63.4196 176.9791 -64.917 174.7018 55.1005 170.9193 50.5381 -69.0633 76.498 -102.5136 -168.5987 12.3898 -41.4532 139.5352 82.4789 -97.0957 -154.3176 26.1078 -31.3236 149.1018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 86 102 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 17 17 17 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= 2926 NPrTT= 14415 LenC2= 2847 LenP2D= 10289. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 3.52D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00291 0.00380 0.00604 0.01115 0.02132 0.02172 0.03345 0.04329 0.04641 0.04803 0.05788 0.05858 0.06046 0.06844 0.09549 0.10785 0.13026 0.14231 0.15910 0.15999 0.16030 0.16041 0.16495 0.18350 0.19440 0.21243 0.23169 0.24316 0.25254 0.25414 0.26437 0.28635 0.29981 0.30732 0.31126 0.32637 0.33360 0.33434 0.34216 0.46968 0.47462 0.48382 0.52156 0.89392 1.01186 RFO step: Lambda=-1.36257318D-07. 1 2 3 0.00115795 0.00000109 0.00000000 0.00000081 0.00000010 0.00000010 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 3.91758 3.83129 2.61908 1.88103 2.62370 1.88134 2.36588 2.36156 2.92682 2.89012 2.91155 2.89400 2.07596 2.08023 2.07766 2.08854 1.91198 1.91569 1.86161 1.89072 1.78857 2.04057 1.87291 1.98876 1.96106 1.85910 1.81967 1.97180 1.94210 1.90195 1.92631 1.92262 1.89760 1.91128 1.90070 1.90500 2.14952 1.96078 2.17289 2.15343 1.91804 2.21170 0.03413 -3.11154 0.01269 -3.13390 -1.22109 2.95804 0.81198 0.89669 -1.20737 2.92976 -3.12766 1.05147 -1.09459 1.05373 -1.05896 3.13745 -1.04872 3.12177 1.03500 3.03189 0.91919 -1.16758 1.41037 -1.73536 -2.91594 0.22152 -0.62800 2.50945 1.40712 -1.73968 -2.71481 0.42158 -0.54661 2.58978 -0.00002 -0.00002 0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00010 0.00003 -0.00002 0.00008 0.00008 0.00001 0.00000 -0.00003 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00002 0.00003 -0.00006 0.00004 0.00004 0.00004 -0.00002 -0.00009 0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00003 -0.00004 -0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00003 -0.00001 -0.00001 -0.00002 0.00000 0.00003 0.00001 0.00004 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00002 -0.00003 -0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00003 -0.00001 0.00002 -0.00002 -0.00001 0.00000 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00005 -0.00004 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00003 -0.00002 -0.00003 -0.00006 0.00007 0.00002 0.00000 0.00001 0.00002 -0.00004 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00003 -0.00002 -0.00004 0.00002 0.00000 -0.00002 -0.00014 -0.00017 -0.00018 -0.00014 -0.00018 -0.00019 -0.00007 -0.00011 -0.00011 0.00011 0.00010 0.00011 0.00012 0.00010 0.00011 0.00003 0.00001 0.00002 0.00025 0.00030 0.00021 0.00026 0.00032 0.00037 -0.00028 -0.00031 -0.00025 -0.00028 -0.00025 -0.00028 0.00013 -0.00008 0.00001 0.00001 -0.00018 -0.00002 -0.00001 0.00013 0.00003 -0.00016 0.00024 0.00020 0.00002 0.00000 -0.00008 0.00005 0.00011 0.00020 -0.00017 0.00001 -0.00042 0.00023 -0.00026 0.00049 0.00028 0.00037 0.00003 -0.00050 -0.00009 -0.00004 0.00013 0.00013 -0.00008 -0.00005 0.00004 -0.00019 -0.00004 0.00006 -0.00003 0.00007 0.00023 -0.00030 -0.00014 0.00013 0.00014 0.00018 0.00027 -0.00005 0.00043 0.00031 -0.00001 0.00047 0.00093 0.00061 0.00110 0.00074 0.00062 0.00082 0.00079 0.00067 0.00087 0.00049 0.00038 0.00058 -0.00101 -0.00074 -0.00147 -0.00120 -0.00100 -0.00073 -0.00256 -0.00252 -0.00227 -0.00223 -0.00276 -0.00272 0.00015 -0.00010 0.00000 0.00000 -0.00023 -0.00002 -0.00002 0.00014 0.00005 -0.00020 0.00020 0.00020 0.00003 0.00000 -0.00007 0.00005 0.00012 0.00024 -0.00019 -0.00002 -0.00048 0.00030 -0.00024 0.00049 0.00029 0.00038 0.00000 -0.00049 -0.00009 -0.00004 0.00013 0.00016 -0.00010 -0.00005 0.00005 -0.00020 -0.00001 0.00005 -0.00004 0.00006 0.00026 -0.00032 -0.00017 0.00014 0.00014 0.00015 0.00013 -0.00022 0.00026 0.00016 -0.00019 0.00029 0.00086 0.00050 0.00098 0.00085 0.00072 0.00093 0.00090 0.00077 0.00098 0.00052 0.00039 0.00060 -0.00076 -0.00044 -0.00126 -0.00094 -0.00068 -0.00036 -0.00284 -0.00283 -0.00252 -0.00251 -0.00301 -0.00300 3.91773 3.83118 2.61908 1.88103 2.62347 1.88132 2.36586 2.36170 2.92686 2.88992 2.91175 2.89420 2.07599 2.08023 2.07759 2.08859 1.91209 1.91592 1.86142 1.89071 1.78809 2.04087 1.87266 1.98924 1.96135 1.85949 1.81967 1.97130 1.94201 1.90191 1.92644 1.92278 1.89750 1.91124 1.90075 1.90480 2.14951 1.96082 2.17285 2.15349 1.91830 2.21138 0.03395 -3.11140 0.01283 -3.13375 -1.22096 2.95781 0.81224 0.89686 -1.20756 2.93005 -3.12680 1.05197 -1.09360 1.05458 -1.05825 3.13838 -1.04781 3.12255 1.03599 3.03241 0.91958 -1.16698 1.40961 -1.73580 -2.91720 0.22057 -0.62868 2.50909 1.40428 -1.74251 -2.71733 0.41907 -0.54962 2.58678 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000104 0.000028 0.004373 0.001158 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.575454e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 3 3 4 4 5 6 7 7 7 8 8 9 9 9 7 8 10 16 11 17 10 11 8 9 10 11 12 13 14 15 2.0731 2.0274 1.386 0.9954 1.3884 0.9956 1.252 1.2497 1.5488 1.5294 1.5407 1.5314 1.0986 1.1008 1.0994 1.1052 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 10 11 1 1 1 8 8 9 2 2 2 7 7 11 7 7 7 13 13 14 3 3 5 4 4 6 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 16 17 8 9 10 9 10 10 7 11 12 11 12 12 13 14 15 14 15 15 5 7 7 6 8 8 109.5483 109.7607 106.6625 108.3305 102.4774 116.916 107.3097 113.9473 112.3606 106.5188 104.2595 112.9756 111.2739 108.9737 110.3696 110.1581 108.7247 109.5084 108.9021 109.1485 123.1582 112.3442 124.4972 123.3826 109.8954 126.7212 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 16 16 17 17 1 1 1 9 9 9 10 10 10 1 1 1 8 8 8 10 10 10 1 1 8 8 9 9 2 2 7 7 12 3 3 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 10 10 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 5 7 6 8 2 11 12 2 11 12 2 11 12 13 14 15 13 14 15 13 14 15 3 5 3 5 3 5 4 6 4 6 4 1.9553 -178.2782 0.7269 -179.5593 -69.9634 169.483 46.5232 51.3766 -69.177 167.8631 -179.2018 60.2446 -62.7152 60.3744 -60.6742 179.7628 -60.087 178.8645 59.3014 173.7142 52.6657 -66.8974 80.8081 -99.429 -167.0709 12.6919 -35.9818 143.781 80.622 -99.6761 -155.5474 24.1545 -31.3185 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 283.85909999999996 AuxInfo=1/0/N:9,8,11,10,7,2,1,4,6,3,5/CRV:3.3,4.3,9.1,11.1/rA:17BrBrOOO1O1CCCC3C3HHHHHH/rB:;;;;;s1;s2s7;s7;s3s5s7;s4s6s8;s8;s9;s9;s9;s3;s4;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.492465 0.000000 3.219572 5.293169 0.000000 5.157260 3.282779 5.279772 0.000000 3.597302 4.762641 2.244330 3.705881 0.000000 4.923444 3.584903 4.190574 2.246114 3.497961 0.000000 1.991489 2.906289 2.388898 3.673585 2.468052 2.982932 0.000000 2.871590 1.955691 3.703139 2.341523 2.829582 2.473407 1.536665 0.000000 2.878742 3.315664 2.749611 4.417494 3.598958 2.998858 1.510524 2.559733 0.000000 2.781006 4.280254 1.364004 4.011505 1.206928 3.317191 1.536940 2.500389 2.521975 0.000000 4.288808 2.787540 4.196741 1.366830 3.096506 1.205984 2.548058 1.518110 3.087851 3.042930 0.000000 2.982776 2.516056 4.044555 2.410655 2.681062 3.280512 2.201606 1.130105 3.527137 2.730397 2.165370 0.000000 3.047294 2.931592 3.759935 4.796524 4.543218 3.542712 2.186159 2.895262 1.100657 3.493472 3.545515 3.899027 0.000000 3.095206 4.338089 2.379493 5.396928 3.902272 3.860139 2.176689 3.519028 1.103168 2.724682 4.062458 4.364542 1.769318 0.000000 3.890709 3.640023 3.142692 4.101002 3.751501 2.247959 2.174688 2.803376 1.107207 2.866273 2.739445 3.851628 1.771933 1.775914 0.000000 4.033855 6.173772 1.001882 5.779459 2.375382 4.766414 3.289578 4.462381 3.713183 1.974198 4.814520 4.660429 4.746827 3.304688 3.973364 0.000000 6.083250 4.107742 5.867751 1.000338 4.295675 2.385038 4.469834 3.250649 5.042138 4.676474 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-0.01167 0.15553 0.02181 -0.09919 -0.06254 -0.04220 -0.01060 0.07576 -0.04028 -0.00253 -0.02027 -0.01073 -0.03252 0.05203 -0.04294 0.00032 -0.03066 0.04235 0.03344 -0.00426 -0.05204 0.01291 -0.03997 -0.00432 -0.01650 0.07401 -0.02923 -0.01222 0.03433 -0.01343 -0.08897 0.01180 -0.03982 0.02282 0.01640 -0.09258 -0.00223 0.08080 -0.07720 0.18757 0.00314 -0.09572 0.19548 0.04196 0.04021 -0.21571 0.17468 0.22234 0.39286 0.11710 -0.15489 0.57367 0.03296 0.06158 0.49392 -0.02975 0.17794 0.13142 -0.91015 -0.08181 0.05556 0.16025 0.08163 -0.14794 -0.17135 -0.45812 0.39060 -0.13636 0.01100 -0.00588 -0.00962 0.00858 0.00281 0.00092 -0.00093 -0.01989 0.01418 0.01546 -0.00247 -0.00008 0.00032 0.00008 -0.00011 -0.00061 0.00032 0.00036 0.00151 0.00031 0.00309 0.01031 0.00207 -0.00624 -0.01523 -0.01358 0.01006 0.03595 -0.00965 0.07036 0.06473 -0.03909 -0.01354 -0.01663 0.00862 -0.03938 0.01782 -0.02610 0.02263 0.01369 0.08639 -0.00447 -0.00781 0.05175 0.00662 0.00489 -0.02415 -0.00914 -0.00660 -0.01831 0.02902 0.00918 -0.02064 0.02937 0.11264 -0.17808 -0.09094 1.03280 0.11690 -0.64541 -0.41476 -0.33887 -0.11221 0.33108 -0.28287 -0.02934 -0.50318 -0.28949 -0.26896 0.35923 -0.30836 -0.06688 -0.19304 0.51280 0.27200 -0.00246 -0.32624 0.17699 -0.16024 -0.06835 0.24472 -0.04875 0.38684 -0.06441 0.20719 0.23470 -0.40832 -0.08725 0.15729 0.16649 -0.01943 -0.17274 -0.00486 0.00918 0.13943 0.25166 -0.02156 -0.26622 -0.13746 -0.04618 0.07686 0.03361 -0.15202 -0.33617 -1.12364 -0.63648 0.42115 -1.41673 -0.58226 -0.08533 -0.62489 -0.08448 -0.68433 -0.03587 -0.07084 0.13440 0.17802 0.21083 0.14905 -0.52681 0.23459 0.22493 -0.29984 0.18267 -0.14050 -0.22008 -0.01457 -0.02657 -0.06030 -0.04859 -0.00516 0.00106 0.00147 -0.00116 -0.00768 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 1.21621 0.77140 1.21598 1.12130 1.30510 0.39593 0.32684 0.46440 0.02303 0.02409 0.03220 1.21522 0.77465 1.23499 1.03178 1.38301 0.40716 0.24302 0.51953 0.01894 0.02269 0.02647 1.13230 0.85943 0.95007 0.88149 1.09480 1.17162 1.20182 0.31129 0.38013 0.41142 1.13231 0.85942 0.95162 0.88176 1.12978 1.14952 1.18546 0.35076 0.36398 0.38543 1.13246 0.85919 0.97533 0.83510 1.19829 1.11370 1.09650 0.40628 0.26666 0.29958 1.13246 0.85920 0.97504 0.83341 1.16071 1.13532 1.11498 0.39326 0.35075 0.23612 1.17451 0.81387 0.72242 0.71034 0.82163 0.79366 0.90749 0.09667 0.14598 0.08280 1.17442 0.81396 0.71539 0.82145 0.83941 0.78002 0.96334 0.10114 0.09161 0.29996 1.17416 0.81430 0.71972 0.71322 0.95691 0.95033 0.83332 0.20258 0.21878 0.09242 1.17456 0.81396 0.80643 0.16662 0.80774 0.87366 0.78861 0.12085 0.10607 0.09762 1.17456 0.81400 0.80827 0.16853 0.81250 0.82656 0.83321 0.12789 0.11735 0.05416 0.48996 0.13546 0.50648 0.23624 0.50474 0.22223 0.49935 0.21748 0.46452 0.14175 0.46610 0.14400 -0.1621 1.2793 0.8122 1.5240 -73.7667 -80.7468 -85.1266 -0.6546 -4.3883 -0.2688 6.1133 -0.8668 -5.2466 -0.6546 -4.3883 -0.2688 7.5561 105.5160 28.1541 9.8604 67.4162 5.9931 -2.7283 29.7786 9.7208 -19.0325 -1224.8482 -1046.4301 -466.1940 -29.6304 49.7410 -13.9390 -52.4499 98.8399 -63.6991 -318.3948 -323.3929 -259.8736 -14.4765 -2.4168 -7.4456 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.85909999999996 AuxInfo=1/0/N:9,8,11,10,7,2,1,4,6,3,5/CRV:3.3,4.3,9.1,11.1/rA:17BrBrOOO1O1CCCC3C3HHHHHH/rB:;;;;;s1;s2s7;s7;s3s5s7;s4s6s8;s8;s9;s9;s9;s3;s4;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.660977 0.000000 3.352500 5.406393 0.000000 5.225192 3.363620 5.291614 0.000000 3.622657 4.778756 2.320867 3.581936 0.000000 4.982225 3.686152 4.041366 2.323514 3.282550 0.000000 2.073095 2.983030 2.432761 3.732445 2.475124 2.956859 0.000000 2.921955 2.027431 3.730632 2.391676 2.760746 2.489104 1.548805 0.000000 2.937860 3.355291 2.815070 4.588193 3.685856 3.141369 1.529387 2.623430 0.000000 2.837559 4.349133 1.385957 4.006081 1.251970 3.169191 1.540726 2.488503 2.574053 0.000000 4.353375 2.867300 4.163133 1.388400 2.932554 1.249682 2.568228 1.531440 3.246551 2.979783 0.000000 2.941999 2.532685 4.101035 2.457871 2.668561 3.286723 2.200061 1.098551 3.550408 2.760255 2.155485 0.000000 3.083287 2.889925 3.846468 4.914197 4.573289 3.706917 2.173205 2.895175 1.100811 3.518175 3.671529 3.826570 0.000000 3.082731 4.365046 2.465989 5.552741 4.008905 3.994855 2.169500 3.554087 1.099450 2.775713 4.203575 4.356005 1.796917 0.000000 3.939545 3.664573 3.115501 4.305905 3.807196 2.428273 2.155401 2.865425 1.105210 2.866984 2.925556 3.897015 1.794862 1.796508 0.000000 4.126090 6.244828 0.995397 5.708616 2.406543 4.544246 3.300722 4.437250 3.780304 1.958292 4.707335 4.671518 4.829884 3.419349 3.956826 0.000000 6.126201 4.172591 5.804802 0.995561 4.117385 2.414986 4.484674 3.270335 5.183081 4.611760 1.963019 3.426251 5.557404 6.127559 4.711625 6.138613 0.000000 0.6852277 0.5052551 0.3467971 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= 123 123 123 123 123 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 2926 NPrTT= 14415 LenC2= 2847 LenP2D= 10250. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 3.70D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 123 123 123 123 123 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -520.917695996638 -520.814841641313 0.102854355325 -521.091624886530 -0.276783245217 -521.114094375872 -0.022469489342 -521.194193047229 -0.080098671357 -521.196742472994 -0.002549425764 -521.196911933462 -0.000169460468 -521.196967497285 -0.000055563823 -521.196971729353 -0.000004232068 -521.196972652271 -0.000000922918 -521.196972674747 -0.000000022476 -521.196972676252 -0.000000001505 -521.196972676415 -0.000000000163 -521.196972676435 -0.000000000020 -521.196972676441 -0.000000000006 -521.196972676 15 5.018127226632e+02 -2.414233374668e+03 7.902526823906e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31077825. IVT= 66200 IEndB= 66200 NGot= 939524096 MDV= 909422772 LenX= 909422772 LenY= 909406955 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -6.37690604e-02 5.03298933e-01 3.19546943e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 35 8 8 8 8 6 6 6 6 6 1 1 1 1 1 1 -0.012286334 -0.014259924 -0.008005117 0.013119489 -0.018696611 -0.001499392 -0.020753827 0.001335273 0.021682431 0.013625492 0.008231358 -0.025189517 0.016578221 0.045829418 -0.050803298 0.002204658 0.023315961 0.065472354 0.008129444 0.010858324 0.004884386 -0.018247297 0.011622303 -0.019537510 -0.000009947 -0.006567455 0.024527259 -0.005399868 -0.034939184 0.031311220 -0.002743712 -0.013502840 -0.046877394 0.005529906 -0.002534152 0.017153703 0.001060778 -0.001492810 -0.004508060 -0.000682020 0.000228426 -0.004219316 -0.001457051 0.000736882 -0.004211167 0.005902732 -0.005311822 -0.002267262 -0.004570666 -0.004853146 0.002086681 0.065472354 0.019480884 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -521.210866227321 -521.210956919716 -0.000090692395 -521.210952430405 0.000004489310 -521.210958333138 -0.000005902732 -521.210958441874 -0.000000108737 -521.210958504628 -0.000000062754 -521.210958506815 -0.000000002186 -521.210958507194 -0.000000000379 -521.210958507234 -0.000000000040 -521.210958507243 -0.000000000009 -521.210958507 10 5.012443242483e+02 -2.399390425125e+03 7.831755409231e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31077825. IVT= 66200 IEndB= 66200 NGot= 939524096 MDV= 909422772 LenX= 909422772 LenY= 909406955 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 1.21762 0.76809 1.20720 1.13319 1.29011 0.40975 0.35878 0.47049 0.02320 0.02362 0.03142 1.21673 0.77239 1.21285 1.04433 1.38051 0.40815 0.27777 0.53271 0.01907 0.02210 0.02661 1.13235 0.85937 0.95461 0.89037 1.10598 1.15614 1.18731 0.32868 0.36230 0.41120 1.13236 0.85936 0.95598 0.89117 1.13767 1.14299 1.16528 0.36104 0.35345 0.38495 1.13255 0.85912 0.97851 0.86013 1.17779 1.12161 1.07079 0.41042 0.30000 0.30291 1.13255 0.85913 0.97813 0.85722 1.14889 1.14366 1.07997 0.40544 0.36097 0.25580 1.17463 0.81387 0.72885 0.70733 0.80227 0.78123 0.89132 0.10285 0.14304 0.09045 1.17449 0.81394 0.72188 0.81039 0.82088 0.76105 0.97261 0.09706 0.10811 0.26960 1.17420 0.81430 0.72418 0.71423 0.95673 0.94713 0.82450 0.19477 0.20410 0.09082 1.17466 0.81398 0.80773 0.19957 0.78827 0.86009 0.77833 0.12248 0.10423 0.09227 1.17467 0.81401 0.80956 0.20115 0.78803 0.82421 0.81251 0.13857 0.11492 0.05089 0.50140 0.12249 0.50555 0.23947 0.50603 0.22652 0.50054 0.22818 0.46906 0.13614 0.46988 0.13898 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br Br O O O O C C C C C H H H H H H 0.066530 0.086781 -0.388312 -0.384256 -0.213828 -0.221761 -0.235833 -0.550010 -0.644953 0.258397 0.271481 0.376107 0.254985 0.267446 0.271278 0.394801 0.391146 0.00000 -8.57121695e-02 5.17337585e-01 3.44857581e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2179 1.3149 0.8765 1.5953 -74.7123 -80.7779 -85.3258 -0.8529 -4.2712 -1.0029 5.5597 -0.5059 -5.0538 -0.8529 -4.2712 -1.0029 5.8324 106.7988 27.0595 7.4322 66.8053 5.2744 -2.7838 28.3592 8.9081 -19.1994 -1267.8298 -1095.3640 -481.5063 -27.7904 59.7515 -18.2965 -49.6938 102.3737 -55.3996 -322.7507 -328.6820 -269.2742 -15.2664 -4.4065 -3.0982 0 -521.2109585 9.512E-9 4.444E-5 4.1335139,-0.3761302,-3.7573837,-0.6341099,-3.1755419,-0.7456373 C01 [X(C5H6Br2O4)] -0.0857122 0.5173376 0.3448576 @ -0.000000098 0.000027314 0.000002338 -0.000009619 0.000006734 -0.000015418 -0.000024473 0.000005229 -0.000007711 0.000006009 -0.000014785 0.000040596 -0.000010421 -0.000010541 -0.000004536 -0.000007459 0.000036787 0.000096192 0.000052874 -0.000037434 0.000147914 0.000006291 -0.000157290 -0.000047008 -0.000034153 -0.000036212 -0.000022784 0.000009507 0.000066079 -0.000062953 0.000003788 0.000066002 -0.000121571 -0.000007342 0.000004827 -0.000001145 -0.000007500 0.000005931 0.000012930 0.000025294 0.000007653 -0.000001860 -0.000007488 0.000026741 0.000004504 -0.000007536 0.000011242 -0.000005485 0.000012326 -0.000008275 -0.000014003 283.85909999999996 AuxInfo=1/0/N:9,8,11,10,7,2,1,4,6,3,5/CRV:3.3,4.3,9.1,11.1/rA:17BrBrOOO1O1CCCC3C3HHHHHH/rB:;;;;;s1;s2s7;s7;s3s5s7;s4s6s8;s8;s9;s9;s9;s3;s4;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000230404 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C5H6Br2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 283.85909999999996 0 1 AuxInfo=1/0/N:9,8,11,10,7,2,1,4,6,3,5/CRV:3.3,4.3,9.1,11.1/rA:17BrBrOOO1O1CCCC3C3HHHHHH/rB:;;;;;s1;s2s7;s7;s3s5s7;s4s6s8;s8;s9;s9;s9;s3;s4;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18711.inp" -scrdir="/scratch/" chk=000230404-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 000230404 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 79 79 16 16 16 16 12 12 12 12 12 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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| 0.000439 0.000086 0.010498 0.003535 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.436300e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 593.7596298525 124 278 124 41 41 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.85909999999996 AuxInfo=1/0/N:9,8,11,10,7,2,1,4,6,3,5/CRV:3.3,4.3,9.1,11.1/rA:17BrBrOOO1O1CCCC3C3HHHHHH/rB:;;;;;s1;s2s7;s7;s3s5s7;s4s6s8;s8;s9;s9;s9;s3;s4;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.660976 0.000000 3.352499 5.406392 0.000000 5.225191 3.363620 5.291614 0.000000 3.622656 4.778756 2.320867 3.581937 0.000000 4.982224 3.686152 4.041366 2.323514 3.282550 0.000000 2.073095 2.983029 2.432761 3.732445 2.475124 2.956859 0.000000 2.921954 2.027430 3.730632 2.391676 2.760747 2.489104 1.548804 0.000000 2.937859 3.355290 2.815070 4.588193 3.685856 3.141368 1.529387 2.623429 0.000000 2.837559 4.349133 1.385956 4.006082 1.251969 3.169191 1.540727 2.488504 2.574053 0.000000 4.353375 2.867300 4.163133 1.388401 2.932554 1.249681 2.568228 1.531441 3.246550 2.979784 0.000000 2.941999 2.532684 4.101035 2.457871 2.668562 3.286723 2.200061 1.098552 3.550407 2.760256 2.155485 0.000000 3.083287 2.889924 3.846468 4.914197 4.573289 3.706916 2.173206 2.895174 1.100811 3.518176 3.671529 3.826571 0.000000 3.082731 4.365046 2.465988 5.552741 4.008905 3.994855 2.169501 3.554087 1.099450 2.775713 4.203575 4.356006 1.796917 0.000000 3.939545 3.664572 3.115501 4.305905 3.807196 2.428272 2.155401 2.865425 1.105210 2.866984 2.925555 3.897015 1.794862 1.796509 0.000000 4.126090 6.244827 0.995397 5.708616 2.406543 4.544246 3.300722 4.437250 3.780304 1.958291 4.707335 4.671518 4.829883 3.419348 3.956826 0.000000 6.126200 4.172591 5.804802 0.995560 4.117385 2.414986 4.484673 3.270335 5.183080 4.611760 1.963018 3.426251 5.557404 6.127559 4.711625 6.138613 0.000000 C5H6Br2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 283.85909999999996 AuxInfo=1/0/N:9,8,11,10,7,2,1,4,6,3,5/CRV:3.3,4.3,9.1,11.1/rA:17BrBrOOO1O1CCCC3C3HHHHHH/rB:;;;;;s1;s2s7;s7;s3s5s7;s4s6s8;s8;s9;s9;s9;s3;s4;/rC:;;;;;;;;;;;;;;;;; 0.6852278 0.5052553 0.3467972 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= 2926 NPrTT= 14415 LenC2= 2847 LenP2D= 10250. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 3.70D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 123 123 123 123 123 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -520.926356567634 -520.713007476056 0.213349091578 -521.061819914841 -0.348812438785 -521.088024590114 -0.026204675273 -521.203540758173 -0.115516168059 -521.209902626622 -0.006361868448 -521.210637490431 -0.000734863809 -521.210903792895 -0.000266302464 -521.210929594604 -0.000025801709 -521.210931808292 -0.000002213689 -521.210932002902 -0.000000194610 -521.210932009760 -0.000000006858 -521.210932011362 -0.000000001601 -521.210932011415 -0.000000000053 -521.210932011438 -0.000000000024 -521.210932011430 0.000000000008 -521.210932011 16 5.012445559338e+02 -2.399390942047e+03 7.831758242495e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31078025. IVT= 66400 IEndB= 66400 NGot= 939524096 MDV= 909422572 LenX= 909422572 LenY= 909406755 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 939523798 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31058971. 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 6.30D-15 1.85D-09 XBig12= 1.84D+02 4.62D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 6.30D-15 1.85D-09 XBig12= 7.82D+01 1.58D+00. 51 vectors produced by pass 2 Test12= 6.30D-15 1.85D-09 XBig12= 3.79D-01 6.48D-02. 51 vectors produced by pass 3 Test12= 6.30D-15 1.85D-09 XBig12= 3.14D-04 1.66D-03. 42 vectors produced by pass 4 Test12= 6.30D-15 1.85D-09 XBig12= 8.08D-08 2.66D-05. 7 vectors produced by pass 5 Test12= 6.30D-15 1.85D-09 XBig12= 5.27D-12 3.16D-07. 3 vectors produced by pass 6 Test12= 6.30D-15 1.85D-09 XBig12= 1.35D-15 5.86D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 256 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 97.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 101.076 0.601 112.530 -1.692 1.872 78.676 156.408 4.340 209.976 -9.838 8.713 158.563 (Enter /mnt/data/applications/G09/g09/l716.exe) PT559.800S Thu Jan 4 11:48:10 2018 -18.83966 -18.83525 -18.79726 -18.79469 -10.07219 -10.07113 -10.01870 -10.00273 -9.91047 -1.05016 -1.04489 -0.96931 -0.96525 -0.81799 -0.76260 -0.71480 -0.68170 -0.63282 -0.60068 -0.53590 -0.48996 -0.47301 -0.44686 -0.44223 -0.43760 -0.41921 -0.40634 -0.38215 -0.37308 -0.36135 -0.35457 -0.34956 -0.33366 -0.30536 -0.29906 -0.28143 -0.26784 -0.26345 -0.26083 -0.25577 -0.25106 -0.12249 -0.10993 -0.04413 -0.03887 0.00767 0.01261 0.03253 0.03920 0.05272 0.06293 0.06508 0.07627 0.09444 0.10716 0.12238 0.13443 0.14704 0.15672 0.17171 0.17321 0.18627 0.21813 0.22528 0.23719 0.27666 0.28473 0.30757 0.33574 0.34470 0.35354 0.36723 0.37816 0.39248 0.39889 0.41668 0.41813 0.43608 0.44454 0.45187 0.45719 0.47285 0.48571 0.49127 0.51959 0.53778 0.57127 0.60148 0.61476 0.62585 0.64803 0.68819 0.72698 0.75574 0.77704 0.80730 0.84932 0.86551 0.88144 0.90414 0.94137 0.97262 1.00435 1.02932 1.06575 1.11380 1.15122 1.20915 1.24869 1.56179 1.57964 1.66948 1.69840 6.97430 7.15429 22.31674 22.39472 22.50653 22.59017 22.61217 41.43225 41.43372 41.51181 41.51744 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br Br O O O O C C C C C H H H H H H 0.066534 0.086798 -0.388318 -0.384250 -0.213844 -0.221787 -0.235595 -0.550230 -0.644987 0.258392 0.271545 0.376136 0.254983 0.267426 0.271264 0.394790 0.391143 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 O O O C C C C C 0.066534 0.086798 0.006472 0.006893 -0.213844 -0.221787 -0.235595 -0.174094 0.148686 0.258392 0.271545 0.00000 -1.34629561e-01 5.67790854e-01 2.31105557e-01 1.01075637e+02 6.00663937e-01 1.12529679e+02 -1.69215708e+00 1.87155216e+00 7.86763113e+01 -10.9700 -7.6630 -4.4602 -0.0007 -0.0003 0.0003 49.3210 57.1543 79.8189 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 49.2978 57.1450 79.8134 98.7298 123.2622 148.1913 184.1941 205.1734 232.2427 262.6483 272.9232 321.0002 331.7404 430.1581 520.3527 540.8458 568.5862 586.9994 642.6756 658.0219 726.5447 743.1992 758.3042 885.0898 939.2260 1029.1277 1043.7100 1078.2683 1126.5032 1183.8114 1208.9024 1263.6442 1315.1712 1343.5070 1391.6662 1465.7837 1469.9716 1623.7798 1648.7189 3006.4155 3108.0293 3123.8001 3140.6377 3521.4526 3521.9695 11.3340 10.5883 11.8895 20.9585 10.5069 10.2217 6.2612 6.3396 10.8329 1.7300 1.9815 2.5952 6.5041 5.4922 2.7938 3.0366 2.1792 1.9477 2.0196 2.9832 5.4719 6.7435 4.2337 4.1326 2.9418 2.0248 2.4056 1.9417 1.6278 1.3296 3.9688 1.4874 2.4824 1.9483 1.1932 1.0537 1.0503 10.0222 8.8696 1.0377 1.0964 1.0861 1.1011 1.0643 1.0642 0.0162 0.0204 0.0446 0.1204 0.0941 0.1323 0.1252 0.1572 0.3443 0.0703 0.0870 0.1576 0.4217 0.5988 0.4457 0.5233 0.4151 0.3954 0.4915 0.7611 1.7018 2.1946 1.4343 1.9074 1.5290 1.2635 1.5439 1.3301 1.2171 1.0978 3.4174 1.3993 2.5298 2.0720 1.3616 1.3339 1.3372 15.5692 14.2052 5.5262 6.2402 6.2445 6.3988 7.7757 7.7779 3.6854 0.3031 1.2753 0.2828 0.9703 0.1273 1.9267 0.7650 0.7762 1.5441 3.6101 1.6028 2.7954 4.0572 23.8965 25.9698 135.6910 116.6350 141.3222 50.8227 5.9920 4.9514 6.4022 12.2182 12.0685 222.7890 222.4139 111.3770 40.1953 14.0634 7.5989 1.1554 44.2109 72.3807 29.3193 20.2891 19.3591 230.1930 201.8328 3.3381 2.7692 3.0698 3.3853 59.3443 43.0951 35 35 8 8 8 8 6 6 6 6 6 1 1 1 1 1 1 0.01 0.00 0.02 -0.01 -0.01 -0.08 0.15 0.16 0.17 0.35 -0.18 0.33 -0.19 -0.19 -0.18 -0.36 0.23 -0.12 0.01 0.01 0.01 0.00 0.03 0.01 0.02 -0.01 0.01 -0.02 -0.02 -0.01 -0.02 0.03 0.05 0.00 0.07 0.00 0.07 0.01 0.00 0.02 -0.06 0.01 -0.04 0.03 0.02 0.12 0.13 0.16 0.32 -0.17 0.37 0.08 -0.04 0.13 -0.10 -0.03 -0.14 -0.23 -0.13 -0.31 0.14 0.02 0.18 0.07 0.09 -0.02 0.09 -0.03 0.17 -0.01 0.09 -0.01 0.00 0.09 0.01 -0.02 0.21 0.01 -0.05 0.02 -0.11 0.07 0.02 0.13 0.00 0.20 0.00 0.06 0.27 0.09 -0.04 0.14 -0.01 -0.10 0.29 -0.04 -0.24 -0.17 -0.37 0.19 -0.03 0.26 0.01 -0.02 0.02 -0.01 -0.01 -0.04 0.22 0.31 0.06 -0.21 0.27 0.01 -0.14 -0.31 -0.37 0.17 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