Gaussian 09 GINC-KIMIK2019 CBGUSER 000222953 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 261.43679999999995 0 1 AuxInfo=1/0/N:12,11,10,8,7,9,13,1,2,6,5,3,4/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1/rA:16BrClO1O1O1NC3C3C3C3C3C3C3HHH/rB:;;;;s3s4;s6;;s1s7s8;s7;s8;s10s11;s2s5s8;s10;s11;s12;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32107.inp" -scrdir="/scratch/" chk=000222953.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 000222953 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 79 35 16 16 16 14 12 12 12 12 12 12 12 1 1 1 78.9183361 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 0 0 0 0 0 0 0 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 (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 4 5 6 7 7 8 8 8 10 10 11 11 12 9 13 6 6 13 7 9 10 9 11 13 12 14 12 15 16 1.8844 1.7838 1.213 1.2129 1.1885 1.4973 1.3998 1.3936 1.3961 1.4085 1.4822 1.4018 1.0931 1.3969 1.096 1.0931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 6 6 9 9 9 11 1 1 7 7 7 12 8 8 12 10 10 11 2 2 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 4 7 7 9 10 10 11 13 13 7 8 8 12 14 14 12 15 15 11 16 16 5 8 8 126.8089 116.58 116.6021 115.1474 123.193 121.6597 118.8028 120.0709 121.1245 114.1776 125.7773 120.0437 118.1571 121.0116 120.8313 120.4988 119.8928 119.6081 120.8354 119.4667 119.6974 120.0864 110.8228 129.0907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 6 6 10 10 6 6 9 9 11 11 13 13 9 9 13 13 9 9 11 11 7 7 14 14 8 8 15 15 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 7 7 7 7 9 9 9 9 10 10 10 10 9 9 9 9 11 11 11 11 13 13 13 13 12 12 12 12 12 12 12 12 9 10 9 10 1 8 1 8 12 14 12 14 1 7 1 7 12 15 12 15 2 5 2 5 11 16 11 16 10 16 10 16 90.126 -89.9218 -90.8834 89.0688 -0.006 -179.6084 -179.9591 0.4386 179.8675 -0.0997 -0.1833 179.8495 -179.7666 -0.2137 0.7122 -179.7349 -0.2531 179.9533 179.2628 -0.5308 -139.241 40.5975 41.2492 -138.9123 -0.2909 179.9744 179.6764 -0.0583 0.5125 -179.7534 -179.6933 0.0408 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 82 100 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 16 16 16 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= 3828 NPrTT= 19376 LenC2= 3517 LenP2D= 12297. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 145 RedAO= T EigKep= 6.02D-04 NBF= 145 NBsUse= 145 1.00D-06 EigRej= -1.00D+00 NBFU= 145 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00218 0.00351 0.01676 0.01743 0.01957 0.02030 0.02064 0.02104 0.02125 0.02153 0.02662 0.07165 0.08579 0.09872 0.15714 0.15999 0.16085 0.19626 0.22114 0.22639 0.23493 0.24389 0.25162 0.25272 0.25441 0.26795 0.31721 0.33804 0.34242 0.34466 0.34530 0.38971 0.41692 0.43978 0.45410 0.46124 0.53141 0.57815 0.61040 0.71452 0.97389 1.05140 RFO step: Lambda=-1.59394403D-07. 1 2 0.00055126 0.00000029 0.00000024 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 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 3.66170 3.63424 2.42647 2.43948 2.31348 2.81881 2.68111 2.66762 2.70801 2.68596 2.81918 2.65668 2.06683 2.65729 2.06520 2.06575 2.18284 2.06848 2.03104 2.14504 2.00664 2.13151 2.08702 2.12269 2.07273 2.10299 2.12460 2.05549 2.08689 2.07128 2.12500 2.11774 2.06473 2.10063 2.08626 2.09855 2.09838 2.06196 1.96301 2.25816 0.79991 -2.34426 -2.38295 0.75606 0.05534 -3.10111 -3.08349 0.04325 3.09125 -0.04496 -0.05290 3.09408 3.12780 0.00126 0.02812 -3.09841 -0.03637 3.11958 3.06451 -0.06273 -2.60907 0.52083 0.57411 -2.57918 0.01665 -3.12274 -3.13050 0.01330 0.02742 -3.11638 -3.12882 0.01057 -0.00003 0.00010 -0.00006 -0.00012 0.00001 0.00013 -0.00008 0.00001 -0.00011 -0.00003 -0.00004 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00004 -0.00005 0.00001 0.00006 -0.00002 -0.00003 0.00008 -0.00007 -0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00002 0.00003 -0.00006 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00007 0.00017 -0.00002 -0.00006 0.00001 0.00006 -0.00006 -0.00005 -0.00003 0.00005 0.00009 0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00005 0.00003 -0.00008 0.00010 -0.00016 0.00005 -0.00004 -0.00008 0.00012 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00003 -0.00001 -0.00002 -0.00003 -0.00001 0.00005 -0.00013 0.00019 -0.00006 0.00008 -0.00002 0.00015 0.00005 0.00006 0.00000 0.00017 0.00011 0.00012 0.00005 0.00002 -0.00005 -0.00023 -0.00017 -0.00026 -0.00020 0.00012 0.00015 0.00014 0.00018 -0.00035 -0.00030 -0.00037 -0.00033 -0.00008 -0.00006 -0.00001 0.00001 0.00001 -0.00001 -0.00003 -0.00004 -0.00002 0.00074 -0.00008 -0.00017 -0.00009 0.00034 -0.00009 0.00003 -0.00008 -0.00005 -0.00012 0.00005 -0.00001 0.00000 0.00002 -0.00001 0.00003 -0.00004 0.00001 0.00003 -0.00003 0.00000 0.00013 -0.00006 -0.00007 0.00009 -0.00005 -0.00004 0.00002 0.00002 -0.00004 -0.00008 -0.00004 0.00012 -0.00002 -0.00002 0.00005 -0.00006 -0.00019 0.00025 -0.00015 0.00003 -0.00010 0.00008 0.00007 0.00022 -0.00012 0.00002 0.00001 0.00005 0.00019 0.00023 -0.00005 -0.00020 -0.00026 -0.00041 0.00016 0.00002 0.00037 0.00023 -0.00068 -0.00058 -0.00089 -0.00080 -0.00023 -0.00005 -0.00027 -0.00008 0.00006 -0.00013 0.00020 0.00001 -0.00008 0.00092 -0.00011 -0.00023 -0.00008 0.00041 -0.00015 -0.00002 -0.00011 0.00000 -0.00002 0.00007 -0.00001 0.00001 0.00000 -0.00001 0.00008 -0.00001 -0.00007 0.00014 -0.00019 0.00005 0.00010 -0.00014 0.00005 0.00009 -0.00004 -0.00004 0.00001 0.00004 -0.00005 -0.00005 -0.00005 0.00010 -0.00006 -0.00004 0.00009 -0.00019 0.00000 0.00020 -0.00007 0.00001 0.00004 0.00012 0.00013 0.00021 0.00004 0.00013 0.00013 0.00010 0.00021 0.00018 -0.00028 -0.00037 -0.00052 -0.00061 0.00028 0.00017 0.00051 0.00040 -0.00102 -0.00089 -0.00126 -0.00113 -0.00031 -0.00011 -0.00028 -0.00007 0.00007 -0.00014 0.00017 -0.00003 3.66161 3.63515 2.42636 2.43925 2.31340 2.81922 2.68096 2.66760 2.70790 2.68596 2.81915 2.65674 2.06683 2.65730 2.06520 2.06573 2.18292 2.06847 2.03097 2.14517 2.00645 2.13156 2.08711 2.12255 2.07279 2.10308 2.12456 2.05544 2.08690 2.07131 2.12496 2.11769 2.06468 2.10073 2.08620 2.09851 2.09847 2.06176 1.96301 2.25836 0.79984 -2.34425 -2.38291 0.75618 0.05547 -3.10089 -3.08344 0.04338 3.09138 -0.04486 -0.05269 3.09425 3.12752 0.00089 0.02760 -3.09903 -0.03609 3.11975 3.06502 -0.06232 -2.61009 0.51994 0.57284 -2.58031 0.01634 -3.12284 -3.13078 0.01322 0.02748 -3.11652 -3.12865 0.01053 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000130 0.000037 0.002909 0.000551 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.590324e-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 4 5 6 7 7 8 8 8 10 10 11 11 12 9 13 6 6 13 7 9 10 9 11 13 12 14 12 15 16 1.9377 1.9232 1.284 1.2909 1.2242 1.4917 1.4188 1.4116 1.433 1.4214 1.4918 1.4059 1.0937 1.4062 1.0929 1.0931 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 3 3 4 6 6 9 9 9 11 1 1 7 7 7 12 8 8 12 10 10 11 2 2 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 4 7 7 9 10 10 11 13 13 7 8 8 12 14 14 12 15 15 11 16 16 5 8 8 125.0676 118.5154 116.3701 122.9016 114.9718 122.1265 119.5773 121.6214 118.7588 120.4927 121.7309 117.7708 119.5702 118.6755 121.7536 121.3376 118.3003 120.357 119.5337 120.238 120.2281 118.1414 112.4722 129.3833 -DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 3 3 4 4 6 6 10 10 6 6 9 9 11 11 13 13 9 9 13 13 9 9 11 11 7 7 14 14 8 8 15 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 7 7 7 7 9 9 9 9 10 10 10 10 9 9 9 9 11 11 11 11 13 13 13 13 12 12 12 12 12 12 12 9 10 9 10 1 8 1 8 12 14 12 14 1 7 1 7 12 15 12 15 2 5 2 5 11 16 11 16 10 16 10 45.8315 -134.3164 -136.5333 43.3189 3.171 -177.6804 -176.6707 2.4779 177.1154 -2.576 -3.0312 177.2774 179.2098 0.0724 1.6114 -177.5261 -2.084 178.7386 175.5833 -3.5941 -149.4885 29.8413 32.894 -147.7763 0.954 -178.9197 -179.3644 0.7618 1.571 -178.5553 -179.2684 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 261.43679999999995 AuxInfo=1/0/N:12,11,10,8,7,9,13,1,2,6,5,3,4/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1/rA:16BrClO1O1O1NC3C3C3C3C3C3C3HHH/rB:;;;;s3s4;s6;;s1s7s8;s7;s8;s10s11;s2s5s8;s10;s11;s12;/rC:;;;;;;;;;;;;;;;; 0.000000 4.783966 0.000000 3.230767 6.666932 0.000000 3.242871 7.021581 2.169247 0.000000 3.163981 2.592311 5.953832 5.737746 0.000000 2.831263 6.273615 1.213039 1.212898 5.339798 0.000000 2.769611 5.007227 2.310577 2.310734 4.400921 1.497303 0.000000 2.928512 2.694224 4.392650 4.401487 2.414783 3.748881 2.421854 0.000000 1.884362 3.901395 3.119474 3.125475 3.034837 2.445918 1.399761 1.396139 0.000000 4.107088 5.229383 3.223425 3.217775 5.140034 2.543393 1.393624 2.830330 2.439118 0.000000 4.209973 3.049823 4.930450 4.936575 3.569478 4.270036 2.775651 1.408502 2.414115 2.433919 0.000000 4.667162 4.385663 4.459952 4.457819 4.783702 3.802567 2.398151 2.435644 2.790190 1.401835 1.396906 0.000000 3.249891 1.783810 5.505257 5.513506 1.188494 4.935872 3.779661 1.482247 2.494016 4.312525 2.517785 3.798466 0.000000 4.933317 6.276972 3.348869 3.337566 6.217446 2.794471 2.169538 3.923460 3.431335 1.093135 3.426897 2.175046 5.405643 0.000000 5.099199 2.714899 6.003417 6.011304 3.801944 5.365926 3.871612 2.173440 3.409945 3.422011 1.096010 2.159961 2.739519 4.325908 0.000000 5.759539 4.999924 5.306948 5.302304 5.695660 4.696998 3.391057 3.423287 3.883231 2.160427 2.158482 1.093061 4.674477 2.499808 2.479932 0.000000 0.8537347 0.4201307 0.3051476 -10.06648 -10.01042 -10.00210 -9.98204 -9.96999 -9.96387 -9.95879 -9.20644 -7.03058 -7.02005 -7.01770 -1.20579 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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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 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 1.21650 0.80236 1.39417 0.91945 1.35780 0.47392 0.14087 0.50175 0.02679 0.01054 0.01650 0.74385 1.22399 0.97470 1.01040 1.09174 0.91162 1.79464 1.79843 1.79507 0.22773 0.22735 0.22791 0.82220 0.87058 0.82484 0.77794 0.86759 0.81492 1.13264 0.85885 0.98923 0.89775 1.21018 1.13376 0.99298 0.35988 0.35890 0.18695 1.13264 0.85885 0.98936 0.89804 1.19636 1.09655 1.04376 0.35066 0.33501 0.21945 1.13252 0.85908 0.98559 0.83744 1.26083 1.07738 1.05024 0.35922 0.18468 0.29616 1.15949 0.83057 0.89632 0.58575 1.01548 1.00059 0.96764 0.23888 0.26854 0.07538 1.17433 0.81386 0.76917 0.27613 0.82258 0.91127 0.85666 -0.11243 -0.19891 0.17133 1.17428 0.81394 0.75645 0.36426 0.88661 0.92525 0.82536 -0.20534 -0.26843 0.19164 1.17437 0.81383 0.73481 0.79071 0.94377 0.81896 0.82357 0.23024 -0.03580 0.28527 1.17437 0.81407 0.75708 0.54780 0.96083 0.90723 0.75729 0.14818 0.06030 0.21416 1.17439 0.81400 0.75695 0.55776 0.96001 0.90785 0.74623 0.15548 0.03524 0.20826 1.17437 0.81415 0.75735 0.51399 0.90987 0.95289 0.76071 -0.06346 0.14351 0.23213 1.17456 0.81373 0.78779 0.55199 0.88266 0.85152 0.77019 0.11981 0.13150 0.14074 0.50967 0.22062 0.50856 0.21976 0.51303 0.23337 -0.1970 4.7254 0.3354 4.7414 -102.0538 -80.6945 -94.4101 1.3474 0.2540 3.1865 -9.6677 11.6917 -2.0240 1.3474 0.2540 3.1865 71.1252 64.1848 32.0522 31.5902 52.7276 14.7302 13.3989 15.2498 9.6304 -3.5936 -2713.8498 -989.3060 -267.4416 114.2789 -91.9901 70.8937 4.9772 -87.9514 -21.4411 -616.0959 -498.5324 -243.9150 7.5422 -26.0730 36.1459 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.43679999999995 AuxInfo=1/0/N:12,11,10,8,7,9,13,1,2,6,5,3,4/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1/rA:16BrClO1O1O1NC3C3C3C3C3C3C3HHH/rB:;;;;s3s4;s6;;s1s7s8;s7;s8;s10s11;s2s5s8;s10;s11;s12;/rC:;;;;;;;;;;;;;;;; 0.000000 5.027863 0.000000 3.068401 6.941133 0.000000 4.304253 7.569093 2.284712 0.000000 3.072046 2.723636 5.791551 6.504148 0.000000 3.240259 6.603354 1.284032 1.290919 5.554498 0.000000 2.925331 5.222039 2.387989 2.366870 4.464498 1.491651 0.000000 2.954470 2.849109 4.376794 4.743900 2.458059 3.839358 2.441535 0.000000 1.937686 4.153773 3.014384 3.577407 3.082447 2.556782 1.418782 1.433015 0.000000 4.259361 5.359338 3.495876 2.811144 5.194956 2.448609 1.411646 2.838597 2.477063 0.000000 4.273623 3.076485 5.043426 4.969255 3.627666 4.283435 2.795717 1.421351 2.466679 2.429546 0.000000 4.797707 4.443905 4.704075 4.186445 4.856589 3.755958 2.434726 2.465056 2.860710 1.405852 1.406175 0.000000 3.256516 1.923154 5.460336 6.066995 1.224241 5.108501 3.827416 1.491844 2.553602 4.328115 2.507234 3.811102 0.000000 5.082719 6.412093 3.692087 2.521179 6.266233 2.596565 2.161177 3.931647 3.450950 1.093720 3.433770 2.188842 5.420948 0.000000 5.119509 2.577139 6.110628 6.038766 3.829635 5.375797 3.888341 2.165045 3.447098 3.423829 1.092856 2.173698 2.680532 4.347192 0.000000 5.890719 5.000093 5.609689 4.865730 5.767050 4.620000 3.428754 3.453317 3.953837 2.172380 2.172566 1.093147 4.677861 2.532014 2.508847 0.000000 0.7859768 0.3945490 0.2754370 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= 141 142 142 142 142 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 3828 NPrTT= 19376 LenC2= 3501 LenP2D= 12178. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 145 RedAO= T EigKep= 6.23D-04 NBF= 145 NBsUse= 145 1.00D-06 EigRej= -1.00D+00 NBFU= 145 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= 142 142 142 142 142 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -1021.16033398546 -1020.88066000355 0.279673981910 -1021.38284989254 -0.502189888986 -1021.41407831844 -0.031228425906 -1021.51234759822 -0.098269279783 -1021.51253612729 -0.000188529063 -1021.51356329385 -0.001027166565 -1021.52490652253 -0.011343228677 -1021.52496781639 -0.000061293857 -1021.52497393498 -0.000006118599 -1021.52497449455 -0.000000559568 -1021.52497461875 -0.000000124193 -1021.52497463185 -0.000000013104 -1021.52497463449 -0.000000002641 -1021.52497463479 -0.000000000295 -1021.52497463482 -0.000000000038 -1021.52497463483 -0.000000000004 -1021.52497463 17 1.010034088413e+03 -4.019701997092e+03 1.178876854795e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=57665797. IVT= 83397 IEndB= 83397 NGot= 939524096 MDV= 883414295 LenX= 883414295 LenY= 883392829 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= 10585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -7.75157647e-02 1.85912622e+00 1.31956994e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 17 8 8 8 7 6 6 6 6 6 6 6 1 1 1 -0.012546443 -0.030082126 -0.003341045 -0.032095011 0.020551813 -0.024825662 0.035499775 -0.014936150 -0.093447467 0.039701967 -0.031793354 0.087248425 -0.012215811 -0.064046193 0.032708741 -0.054189798 0.056740996 0.006412866 -0.004484543 0.001397265 -0.000075499 -0.005393638 -0.002155642 0.000531801 0.011401226 0.001010706 0.003157329 0.012361184 0.001974655 0.000044868 -0.007352221 0.007404406 0.000501703 -0.000266492 0.011864294 0.001716875 0.027436521 0.043736314 -0.010198908 0.001032756 -0.000015476 -0.000070069 0.000982766 -0.002112654 -0.000623845 0.000127760 0.000461147 0.000259890 0.093447467 0.028306032 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1021.55482656874 -1021.55486042806 -0.000033859320 -1021.55485868411 0.000001743952 -1021.55486084816 -0.000002164054 -1021.55486072006 0.000000128100 -1021.55486094054 -0.000000220478 -1021.55486096322 -0.000000022683 -1021.55486096345 -0.000000000230 -1021.55486096351 -0.000000000055 -1021.55486096351 0.000000000001 -1021.55486096 10 1.008963685743e+03 -3.975589162160e+03 1.157636208478e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=57665797. IVT= 83397 IEndB= 83397 NGot= 939524096 MDV= 883414295 LenX= 883414295 LenY= 883392829 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= 10585 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.716286 -18.834310 -18.831129 -18.828461 -14.239136 -10.077313 -10.029827 -10.017563 -9.997805 -9.978159 -9.974277 -9.967229 -9.194982 -7.019459 -7.008637 -7.006870 -1.139540 -1.039695 -0.984619 -0.866762 -0.798246 -0.793903 -0.766299 -0.733975 -0.675890 -0.644132 -0.586343 -0.546927 -0.515893 -0.498918 -0.491130 -0.479545 -0.462262 -0.455594 -0.435759 -0.433624 -0.416391 -0.394611 -0.389595 -0.377561 -0.326000 -0.307517 -0.305482 -0.295621 -0.290767 -0.286068 -0.281129 -0.269786 -0.262544 -0.256610 -0.160627 -0.144654 -0.095257 -0.087437 -0.075097 -0.048917 0.030862 0.036784 0.044390 0.047841 0.062786 0.083863 0.095172 0.113300 0.126569 0.148701 0.166961 0.181097 0.195309 0.209368 0.219368 0.232625 0.236255 0.257072 0.286267 0.301282 0.305273 0.315819 0.323978 0.328382 0.332574 0.339879 0.356172 0.363741 0.366462 0.391065 0.394911 0.405153 0.437914 0.441128 0.457739 0.468416 0.479015 0.495380 0.501403 0.533854 0.558192 0.563670 0.580417 0.605336 0.618223 0.626718 0.648077 0.660016 0.694964 0.705423 0.712763 0.743414 0.755018 0.759046 0.772798 0.795303 0.824108 0.840621 0.854717 0.896069 0.919783 0.963166 1.030897 1.057588 1.080521 1.120691 1.211775 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1.582471 2.054981 1.879846 1.886097 1.142816 2.009222 1.913634 2.251491 2.620007 2.319774 2.324303 3.121638 2.520542 2.629051 2.388562 2.685526 2.476459 2.803613 2.684160 2.234849 2.590560 2.530559 2.579914 2.614111 2.457172 2.476263 2.383716 2.591733 2.759513 2.579076 2.906843 2.939502 2.924567 3.206872 3.152401 3.362016 2.782748 2.753820 3.740599 2.985158 4.999069 5.121712 5.311302 16.518906 16.562453 16.512712 4.888170 33.531875 57.405135 57.403433 57.405981 57.401463 57.392407 57.383471 57.379817 80.066815 105.851021 105.843983 105.839991 561.829126 1.008963685743D+03 PT2058.800S Mon Dec 4 03:02:24 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Br Cl O O O N C C C C C C C H H H 0.139347 -0.005483 -0.121119 -0.120679 -0.043134 -0.038637 0.515994 0.535971 -0.579742 -0.341318 -0.316186 -0.195507 -0.224493 0.269709 0.271680 0.253595 0.00000 -10.07731 -10.02983 -10.01756 -9.99781 -9.97816 -9.97428 -9.96723 -9.19498 -7.01946 -7.00864 -7.00687 -1.13954 -1.03969 -0.98462 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0.22316 0.38974 0.02026 0.01860 0.02279 0.15004 -0.10033 -0.05684 0.03530 -0.11910 -0.04949 0.02108 0.05478 -0.04725 -0.04676 -0.00493 0.03235 0.03390 -0.01409 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 N 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 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 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0.22802 0.22839 0.79094 0.84398 0.84293 0.80110 0.86656 0.89931 1.13280 0.85875 0.99651 0.93360 1.33526 0.97322 0.96554 0.42950 0.27456 0.25606 1.13279 0.85879 0.99472 0.93207 1.11962 1.13503 1.02188 0.31450 0.37698 0.29256 1.13261 0.85899 0.99132 0.85566 1.25611 1.07162 1.02313 0.36491 0.18808 0.32409 1.15966 0.83051 0.89228 0.65559 0.98991 0.96929 0.95121 0.18272 0.22364 0.14657 1.17437 0.81396 0.76624 0.33647 0.80908 0.90775 0.85878 -0.13989 -0.24569 0.18030 1.17434 0.81400 0.75534 0.39930 0.86633 0.91728 0.82544 -0.22447 -0.26824 0.20728 1.17449 0.81387 0.73329 0.81493 0.92221 0.80663 0.79775 0.25382 -0.02968 0.26556 1.17442 0.81402 0.76211 0.56329 0.97133 0.90042 0.73145 0.14667 0.05862 0.20077 1.17444 0.81398 0.76129 0.56718 0.96704 0.90415 0.72341 0.15576 0.04491 0.19937 1.17438 0.81414 0.75650 0.53144 0.90641 0.95243 0.75868 -0.05731 0.14189 0.23067 1.17476 0.81374 0.78597 0.60477 0.85601 0.83045 0.72166 0.10660 0.11341 0.16118 0.50614 0.20651 0.50708 0.21369 0.51160 0.23025 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Br Cl O O O N C C C C C C C H H H 0.154093 -0.082975 -0.155807 -0.178935 -0.066543 -0.001371 0.538635 0.533420 -0.552868 -0.323099 -0.311526 -0.209232 -0.168526 0.287359 0.279225 0.258151 0.00000 -9.82867909e-02 1.66653114e+00 2.60009395e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2498 4.2359 0.6609 4.2944 -110.3602 -80.4847 -92.5639 1.1526 -1.4718 1.0353 -15.8906 13.9849 1.9057 1.1526 -1.4718 1.0353 76.6014 58.6827 34.3650 33.6376 42.7707 12.6072 22.0037 12.4386 15.2286 -8.5798 -3150.0928 -1046.4009 -226.5551 99.1312 -145.9985 77.3138 -25.1828 -109.4430 -55.0794 -677.4345 -524.7209 -246.6277 -21.5322 -22.3748 34.1283 0 -1021.554861 6.642E-9 6.014E-5 -11.8142937,10.3974327,1.416861,0.8569207,-1.0942512,0.7697283 C01 [X(C7H3Br1Cl1N1O3)] -0.0982868 1.6665311 0.2600094 @ -0.000047349 0.000024322 0.000018763 -0.000057728 0.000083565 -0.000032023 -0.000005839 0.000035469 0.000044246 -0.000086810 -0.000041616 -0.000079924 -0.000002900 -0.000001228 0.000020162 0.000215645 -0.000039277 0.000017361 -0.000236823 -0.000001770 0.000006654 0.000097700 -0.000020237 -0.000000787 0.000021338 0.000047388 0.000009074 0.000048060 -0.000006317 -0.000005020 -0.000039283 -0.000023667 -0.000001564 -0.000006389 0.000025816 0.000011537 0.000104496 -0.000072243 0.000018205 -0.000001468 -0.000002787 -0.000015234 -0.000015948 -0.000002488 -0.000006679 0.000013297 -0.000004930 -0.000004772 261.43679999999995 AuxInfo=1/0/N:12,11,10,8,7,9,13,1,2,6,5,3,4/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1/rA:16BrClO1O1O1NC3C3C3C3C3C3C3HHH/rB:;;;;s3s4;s6;;s1s7s8;s7;s8;s10s11;s2s5s8;s10;s11;s12;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000222953 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C7H3BrClNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 261.43679999999995 0 1 AuxInfo=1/0/N:12,11,10,8,7,9,13,1,2,6,5,3,4/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1/rA:16BrClO1O1O1NC3C3C3C3C3C3C3HHH/rB:;;;;s3s4;s6;;s1s7s8;s7;s8;s10s11;s2s5s8;s10;s11;s12;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13248.inp" -scrdir="/scratch/" chk=000222953-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 000222953 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 79 35 16 16 16 14 12 12 12 12 12 12 12 1 1 1 78.9183361 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 0 0 0 0 0 0 0 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 (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| 0.000243 0.000074 0.025357 0.005561 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.670919e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 787.4344261880 145 331 145 50 50 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.43679999999995 AuxInfo=1/0/N:12,11,10,8,7,9,13,1,2,6,5,3,4/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1/rA:16BrClO1O1O1NC3C3C3C3C3C3C3HHH/rB:;;;;s3s4;s6;;s1s7s8;s7;s8;s10s11;s2s5s8;s10;s11;s12;/rC:;;;;;;;;;;;;;;;; 0.000000 5.027863 0.000000 3.068401 6.941133 0.000000 4.304253 7.569093 2.284712 0.000000 3.072046 2.723635 5.791551 6.504148 0.000000 3.240259 6.603355 1.284032 1.290918 5.554498 0.000000 2.925331 5.222039 2.387989 2.366869 4.464498 1.491650 0.000000 2.954469 2.849110 4.376793 4.743899 2.458059 3.839357 2.441535 0.000000 1.937685 4.153773 3.014383 3.577407 3.082447 2.556781 1.418782 1.433014 0.000000 4.259361 5.359338 3.495875 2.811143 5.194957 2.448609 1.411646 2.838597 2.477063 0.000000 4.273623 3.076486 5.043425 4.969254 3.627666 4.283435 2.795717 1.421352 2.466679 2.429546 0.000000 4.797706 4.443905 4.704074 4.186444 4.856589 3.755958 2.434726 2.465056 2.860710 1.405852 1.406175 0.000000 3.256516 1.923154 5.460336 6.066994 1.224241 5.108501 3.827417 1.491844 2.553602 4.328115 2.507234 3.811101 0.000000 5.082719 6.412094 3.692087 2.521178 6.266234 2.596565 2.161177 3.931647 3.450950 1.093721 3.433771 2.188843 5.420948 0.000000 5.119508 2.577139 6.110628 6.038765 3.829634 5.375797 3.888341 2.165045 3.447098 3.423829 1.092855 2.173697 2.680532 4.347192 0.000000 5.890719 5.000093 5.609689 4.865729 5.767050 4.620000 3.428754 3.453317 3.953837 2.172380 2.172566 1.093147 4.677860 2.532014 2.508847 0.000000 C7H3BrClNO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.43679999999995 AuxInfo=1/0/N:12,11,10,8,7,9,13,1,2,6,5,3,4/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1/rA:16BrClO1O1O1NC3C3C3C3C3C3C3HHH/rB:;;;;s3s4;s6;;s1s7s8;s7;s8;s10s11;s2s5s8;s10;s11;s12;/rC:;;;;;;;;;;;;;;;; 0.7859769 0.3945490 0.2754370 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= 3828 NPrTT= 19376 LenC2= 3501 LenP2D= 12178. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 145 RedAO= T EigKep= 6.23D-04 NBF= 145 NBsUse= 145 1.00D-06 EigRej= -1.00D+00 NBFU= 145 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= 142 142 142 142 142 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 1 1 -1021.18151278114 -1020.74621482498 0.435297956153 -1021.33703127493 -0.590816449943 -1021.40633331750 -0.069302042573 -1021.47751191910 -0.071178601602 -1021.50845744155 -0.030945522447 -1021.55139067667 -0.042933235123 -1021.55447359165 -0.003082914977 -1021.55483139202 -0.000357800368 -1021.55485878792 -0.000027395908 -1021.55486188938 -0.000003101460 -1021.55486261996 -0.000000730575 -1021.55486273558 -0.000000115621 -1021.55486277104 -0.000000035456 -1021.55486277360 -0.000000002562 -1021.55486277379 -0.000000000190 -1021.55486277383 -0.000000000043 -1021.55486277383 0.000000000002 -1021.55486277 18 1.008963719509e+03 -3.975589506715e+03 1.157636498244e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=57666029. IVT= 83629 IEndB= 83629 NGot= 939524096 MDV= 883414063 LenX= 883414063 LenY= 883392597 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= 10585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 939523787 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=57587574. 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= 10585 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 9.31D-15 1.96D-09 XBig12= 4.32D+02 8.45D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 9.31D-15 1.96D-09 XBig12= 5.01D+02 4.11D+00. 48 vectors produced by pass 2 Test12= 9.31D-15 1.96D-09 XBig12= 2.32D+00 3.13D-01. 48 vectors produced by pass 3 Test12= 9.31D-15 1.96D-09 XBig12= 7.41D-03 1.25D-02. 46 vectors produced by pass 4 Test12= 9.31D-15 1.96D-09 XBig12= 2.89D-06 1.82D-04. 18 vectors produced by pass 5 Test12= 9.31D-15 1.96D-09 XBig12= 3.22D-10 1.86D-06. 3 vectors produced by pass 6 Test12= 9.31D-15 1.96D-09 XBig12= 5.34D-14 4.36D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 259 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 162.233 3.396 145.901 4.344 -2.601 56.876 315.956 8.876 356.703 24.981 -23.173 131.369 (Enter /mnt/data/applications/G09/g09/l716.exe) PT589S Mon Dec 4 03:05:07 2017 -100.71628 -18.83431 -18.83113 -18.82847 -14.23914 -10.07731 -10.02982 -10.01756 -9.99780 -9.97815 -9.97427 -9.96722 -9.19498 -7.01945 -7.00863 -7.00686 -1.13954 -1.03969 -0.98462 -0.86676 -0.79825 -0.79390 -0.76630 -0.73397 -0.67589 -0.64413 -0.58634 -0.54692 -0.51589 -0.49892 -0.49113 -0.47954 -0.46226 -0.45559 -0.43575 -0.43362 -0.41639 -0.39461 -0.38959 -0.37756 -0.32600 -0.30751 -0.30548 -0.29562 -0.29076 -0.28607 -0.28113 -0.26978 -0.26254 -0.25661 -0.16063 -0.14465 -0.09525 -0.08743 -0.07509 -0.04891 0.03086 0.03678 0.04439 0.04783 0.06278 0.08386 0.09517 0.11330 0.12658 0.14869 0.16696 0.18110 0.19530 0.20937 0.21937 0.23267 0.23629 0.25708 0.28628 0.30128 0.30527 0.31583 0.32397 0.32839 0.33258 0.33988 0.35618 0.36377 0.36647 0.39107 0.39493 0.40516 0.43787 0.44105 0.45776 0.46841 0.47902 0.49537 0.50141 0.53384 0.55819 0.56367 0.58041 0.60534 0.61821 0.62672 0.64806 0.66004 0.69494 0.70543 0.71276 0.74343 0.75502 0.75905 0.77281 0.79530 0.82412 0.84063 0.85474 0.89608 0.91979 0.96319 1.03092 1.05757 1.08053 1.12069 1.21179 1.28682 1.39491 1.53980 1.60894 1.67417 5.86895 5.90124 5.90835 8.16482 8.75218 22.19281 22.44220 22.49251 22.52690 22.58553 22.62610 22.71457 31.29949 41.42799 41.46481 41.50554 217.61357 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Br Cl O O O N C C C C C C C H H H 0.154168 -0.082988 -0.155811 -0.178930 -0.066539 -0.001423 0.538641 0.533697 -0.553088 -0.323225 -0.311519 -0.209262 -0.168513 0.287398 0.279223 0.258170 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 Cl O O O N C C C C C C C 0.154168 -0.082988 -0.155811 -0.178930 -0.066539 -0.001423 0.538641 0.533697 -0.553088 -0.035827 -0.032296 0.048908 -0.168513 0.00000 3.69980685e-01 1.64509745e+00 -1.04568364e-01 1.62232790e+02 3.39560538e+00 1.45900655e+02 4.34395739e+00 -2.60125672e+00 5.68760308e+01 -6.4491 -2.7590 0.0014 0.0019 0.0026 4.2624 32.1488 45.9540 52.3233 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 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 32.0917 45.9516 52.3228 139.6113 153.7914 164.9816 193.1998 239.5970 264.2652 317.2359 372.8680 398.9628 425.9084 464.4780 518.8364 555.9701 639.5980 652.3438 678.4674 696.7279 729.8742 772.7954 824.8634 907.0387 943.2102 996.0302 1017.3838 1107.3525 1155.6139 1185.3340 1217.9457 1228.5440 1353.7472 1381.5852 1406.5998 1430.7483 1564.7842 1584.1373 1733.1950 3164.9052 3178.0411 3190.7606 16.5439 15.6113 15.3298 12.8415 7.2770 23.0218 7.4110 11.5033 13.3788 7.8691 12.1371 8.1984 8.7090 6.1572 5.1670 7.2369 8.3655 8.5351 8.6984 8.4759 2.3766 10.1466 1.8282 9.0670 1.3983 1.3871 7.9730 2.0307 2.4065 1.5337 10.5048 1.9328 9.1007 6.8053 3.1442 2.5004 6.1787 6.6656 13.1323 1.0879 1.0926 1.0998 0.0100 0.0194 0.0247 0.1475 0.1014 0.3692 0.1630 0.3891 0.5505 0.4666 0.9942 0.7689 0.9308 0.7826 0.8195 1.3180 2.0163 2.1400 2.3591 2.4242 0.7459 3.5703 0.7329 4.3951 0.7329 0.8108 4.8623 1.4672 1.8934 1.2696 9.1811 1.7188 9.8266 7.6534 3.6652 3.0156 8.9136 9.8554 23.2426 6.4206 6.5016 6.5971 1.0565 3.5482 1.0615 1.7349 1.0784 0.7872 0.4542 3.3491 0.6966 0.7874 3.4377 11.4348 23.5603 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