Gaussian 09 GINC-KIMIK2022 CBGUSER 000223378 EM64L-G09RevD.01 3-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 266.00459999999987 0 1 AuxInfo=1/0/N:13,11,14,10,9,8,12,7,15,1,6,2,3,4,5/E:(14,15)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,13.1,14.1,15.1/rA:23BrOO1O1O1NCC3CC3C3C3C3C3C3HHHHHHHH/rB:;;;;s4s5;s1;s7;s7;s8;s8;s6s10;s11;s12s13;s2s3s9;s7;s9;s9;s10;s11;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9588.inp" -scrdir="/scratch/" chk=000223378.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 000223378 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 79 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 2 3 4 5 6 7 7 7 8 8 9 9 9 10 10 11 11 12 13 13 14 7 15 23 15 6 6 12 8 9 16 10 11 15 17 18 12 19 13 20 14 14 21 22 1.9823 1.3721 0.9974 1.2082 1.2199 1.2198 1.482 1.5023 1.5277 1.1213 1.4006 1.4062 1.5023 1.1163 1.1179 1.4013 1.0978 1.3983 1.0946 1.4032 1.3955 1.0916 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 15 4 4 5 1 1 1 8 8 9 7 7 10 7 7 7 15 15 17 8 8 12 8 8 13 6 6 10 11 11 14 12 12 13 2 2 3 2 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 23 5 12 12 8 9 16 9 16 16 10 11 11 15 17 18 17 18 18 12 19 19 13 20 20 10 14 14 14 21 21 13 22 22 3 9 9 112.8922 124.9343 117.5065 117.5587 109.8626 108.9962 104.4583 112.4865 110.9081 109.8087 121.3476 118.9428 119.7036 110.7168 111.6905 111.4632 110.2854 108.5539 103.8985 119.0607 121.421 119.517 120.51 119.8609 119.6225 119.1631 119.2569 121.58 120.3177 119.8391 119.8431 118.8252 119.9478 121.2269 120.5 109.535 129.9599 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 23 23 4 4 5 5 1 1 9 9 16 16 1 1 1 8 8 8 16 16 16 7 7 11 11 7 7 10 10 7 7 17 17 18 18 8 8 19 19 8 8 20 20 6 6 10 10 11 11 21 21 2 2 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 12 12 12 12 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 15 15 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 3 9 10 14 10 14 10 11 10 11 10 11 15 17 18 15 17 18 15 17 18 12 19 12 19 13 20 13 20 2 3 2 3 2 3 6 14 6 14 14 21 14 21 13 22 13 22 12 22 12 22 -0.1562 179.1056 -176.7944 3.1776 3.4402 -176.5878 50.0892 -130.8014 -71.5192 107.5902 165.0621 -15.8285 166.6497 -70.0285 45.703 -71.25 52.0718 167.8033 52.7799 176.1017 -68.1668 179.3597 -1.0567 0.257 179.8405 -179.6171 -0.5546 -0.4927 178.5697 163.2409 -17.589 39.1116 -141.7183 -74.1036 105.0665 -179.7861 0.2426 0.6223 -179.349 0.2282 -179.8704 -178.8366 1.0649 179.5243 -0.4119 -0.5043 179.5594 0.2646 -179.8 -179.6369 0.2985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 121 138 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 23 23 23 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= 5565 NPrTT= 28527 LenC2= 5144 LenP2D= 17650. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 167 RedAO= T EigKep= 6.72D-04 NBF= 167 NBsUse= 167 1.00D-06 EigRej= -1.00D+00 NBFU= 167 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00138 0.00410 0.00601 0.00733 0.01508 0.01641 0.02015 0.02052 0.02062 0.02068 0.02075 0.02117 0.02132 0.02136 0.03828 0.04484 0.04645 0.05222 0.05768 0.09272 0.09909 0.11214 0.12987 0.14529 0.15100 0.15803 0.15965 0.16003 0.16008 0.16831 0.19542 0.21953 0.22215 0.22527 0.23531 0.23562 0.24992 0.25008 0.25030 0.25390 0.26820 0.29851 0.30799 0.31659 0.31858 0.32011 0.32177 0.32879 0.33970 0.34177 0.34300 0.34640 0.41263 0.41975 0.44949 0.45071 0.45598 0.46506 0.48101 0.50120 0.67813 0.95413 1.00532 RFO step: Lambda=-6.33429513D-08. 1 2 0.00049986 0.00000014 0.00000018 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 3.90614 2.63751 1.88227 2.36266 2.43837 2.43929 2.81117 2.85360 2.90415 2.07863 2.67336 2.68173 2.87802 2.08318 2.09021 2.65975 2.06721 2.67004 2.07036 2.66865 2.66255 2.06793 2.06534 1.91632 2.16631 2.05745 2.05942 1.90935 1.86878 1.79182 2.02193 1.93108 1.92554 2.12056 2.08515 2.07743 1.93527 1.96256 1.92024 1.91066 1.87714 1.85441 2.07789 2.13182 2.07329 2.11102 2.08190 2.09019 2.06926 2.07458 2.13934 2.10090 2.09181 2.09046 2.05977 2.08887 2.13455 2.14397 1.93098 2.20794 -0.01163 3.10526 -3.13164 0.00791 0.01236 -3.13127 1.28529 -1.86692 -0.82820 2.30277 -3.03620 0.09478 2.94216 -1.19544 0.86779 -1.20590 0.93968 3.00292 1.00489 -3.13272 -1.06948 3.12594 -0.03674 -0.00508 3.11543 -3.12723 0.00173 0.00400 3.13297 2.86794 -0.29947 0.69264 -2.47477 -1.31505 1.80072 -3.13965 0.00406 0.02232 -3.11716 -0.00171 3.13594 -3.13061 0.00703 -3.14120 -0.00017 -0.00173 3.13930 0.00051 -3.14050 -3.13713 0.00504 0.00003 0.00004 0.00002 -0.00005 -0.00002 0.00000 0.00002 -0.00008 0.00000 0.00000 -0.00002 0.00000 -0.00005 0.00000 0.00001 0.00001 0.00000 -0.00004 0.00000 -0.00003 0.00003 0.00000 -0.00001 -0.00001 -0.00004 0.00002 0.00003 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 -0.00003 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00005 0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00012 0.00000 0.00003 0.00000 0.00003 0.00003 0.00006 -0.00001 0.00004 0.00004 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00006 -0.00002 -0.00007 0.00003 0.00000 -0.00003 -0.00011 -0.00005 0.00003 0.00002 0.00008 -0.00012 -0.00005 -0.00007 0.00010 0.00006 0.00008 -0.00010 0.00002 0.00003 -0.00010 0.00002 -0.00001 -0.00005 0.00010 -0.00010 0.00004 0.00006 0.00002 -0.00001 -0.00001 -0.00006 -0.00007 0.00013 0.00000 -0.00002 0.00002 -0.00007 0.00004 0.00004 -0.00013 0.00003 0.00010 0.00015 0.00010 -0.00018 -0.00020 -0.00027 -0.00029 -0.00076 -0.00086 -0.00062 -0.00071 -0.00073 -0.00082 0.00026 0.00020 0.00028 0.00022 0.00016 0.00024 0.00035 0.00029 0.00037 -0.00011 -0.00015 -0.00001 -0.00005 0.00014 0.00014 0.00004 0.00004 -0.00006 -0.00011 0.00005 0.00000 -0.00004 -0.00010 -0.00005 -0.00003 -0.00001 0.00001 -0.00004 -0.00004 -0.00004 -0.00004 0.00006 0.00010 0.00003 0.00007 0.00000 -0.00004 0.00001 -0.00004 0.00040 0.00012 0.00003 -0.00003 -0.00002 0.00000 0.00007 -0.00025 -0.00003 -0.00006 -0.00003 0.00002 -0.00015 -0.00003 0.00002 0.00003 0.00002 -0.00005 0.00003 -0.00004 0.00007 -0.00001 -0.00001 -0.00004 -0.00010 0.00003 0.00007 -0.00005 -0.00010 0.00005 -0.00003 0.00006 0.00008 -0.00014 0.00011 0.00003 -0.00008 -0.00012 -0.00001 0.00007 0.00008 0.00007 -0.00006 0.00009 -0.00003 0.00002 -0.00004 0.00002 -0.00002 -0.00003 0.00005 -0.00004 0.00003 0.00001 0.00000 -0.00003 0.00003 -0.00007 0.00004 0.00002 -0.00018 -0.00013 -0.00028 -0.00026 -0.00026 -0.00023 0.00032 0.00046 0.00052 0.00065 0.00038 0.00051 0.00012 0.00007 0.00007 -0.00004 -0.00010 -0.00009 0.00009 0.00003 0.00004 -0.00007 0.00000 -0.00021 -0.00014 -0.00012 -0.00002 0.00001 0.00011 -0.00065 -0.00060 -0.00049 -0.00044 -0.00065 -0.00061 0.00030 0.00027 0.00023 0.00020 0.00014 -0.00001 0.00004 -0.00012 -0.00015 0.00008 -0.00012 0.00011 -0.00008 -0.00032 0.00007 -0.00017 0.00029 0.00013 0.00006 -0.00004 0.00000 0.00003 0.00014 -0.00026 0.00001 -0.00002 -0.00005 0.00002 -0.00017 -0.00002 0.00003 0.00002 0.00000 -0.00011 0.00001 -0.00010 0.00009 -0.00001 -0.00003 -0.00015 -0.00015 0.00006 0.00009 0.00003 -0.00022 0.00000 -0.00010 0.00016 0.00014 -0.00007 0.00001 0.00006 -0.00005 -0.00023 0.00002 0.00007 0.00004 0.00017 -0.00017 0.00014 0.00003 0.00004 -0.00005 0.00001 -0.00008 -0.00010 0.00018 -0.00004 0.00000 0.00003 -0.00007 0.00001 0.00007 -0.00020 0.00007 0.00013 -0.00003 -0.00003 -0.00047 -0.00046 -0.00053 -0.00052 -0.00044 -0.00040 -0.00010 -0.00006 -0.00035 -0.00031 0.00038 0.00027 0.00035 0.00018 0.00006 0.00015 0.00043 0.00032 0.00041 -0.00018 -0.00015 -0.00022 -0.00019 0.00002 0.00012 0.00005 0.00015 -0.00071 -0.00072 -0.00043 -0.00044 -0.00069 -0.00071 0.00025 0.00024 0.00022 0.00021 0.00010 -0.00006 0.00000 -0.00016 -0.00010 0.00018 -0.00009 0.00019 -0.00008 -0.00037 0.00007 -0.00021 3.90643 2.63764 1.88233 2.36263 2.43837 2.43932 2.81130 2.85334 2.90416 2.07861 2.67332 2.68175 2.87785 2.08316 2.09024 2.65977 2.06721 2.66993 2.07037 2.66855 2.66265 2.06791 2.06531 1.91617 2.16616 2.05751 2.05952 1.90938 1.86856 1.79182 2.02183 1.93124 1.92568 2.12049 2.08516 2.07749 1.93522 1.96233 1.92025 1.91073 1.87718 1.85458 2.07773 2.13195 2.07332 2.11106 2.08185 2.09020 2.06919 2.07448 2.13952 2.10087 2.09182 2.09049 2.05969 2.08887 2.13462 2.14377 1.93106 2.20806 -0.01166 3.10523 -3.13211 0.00745 0.01183 -3.13179 1.28485 -1.86732 -0.82830 2.30271 -3.03654 0.09447 2.94254 -1.19518 0.86814 -1.20572 0.93975 3.00307 1.00533 -3.13239 -1.06907 3.12576 -0.03689 -0.00530 3.11524 -3.12722 0.00184 0.00406 3.13312 2.86723 -0.30019 0.69221 -2.47522 -1.31575 1.80001 -3.13940 0.00430 0.02254 -3.11695 -0.00161 3.13588 -3.13061 0.00688 -3.14129 0.00001 -0.00182 3.13948 0.00043 -3.14087 -3.13706 0.00483 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000017 0.002713 0.000500 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.411125e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 2 3 4 5 6 7 7 7 8 8 9 9 9 10 10 11 11 12 13 13 14 7 15 23 15 6 6 12 8 9 16 10 11 15 17 18 12 19 13 20 14 14 21 22 2.067 1.3957 0.9961 1.2503 1.2903 1.2908 1.4876 1.5101 1.5368 1.1 1.4147 1.4191 1.523 1.1024 1.1061 1.4075 1.0939 1.4129 1.0956 1.4122 1.409 1.0943 1.0929 -DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 15 4 4 5 1 1 1 8 8 9 7 7 10 7 7 7 15 15 17 8 8 12 8 8 13 6 6 10 11 11 14 12 12 13 2 2 3 2 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 23 5 12 12 8 9 16 9 16 16 10 11 11 15 17 18 17 18 18 12 19 19 13 20 20 10 14 14 14 21 21 13 22 22 3 9 9 109.7969 124.1204 117.8832 117.9963 109.3979 107.0731 102.6638 115.848 110.6427 110.3253 121.4992 119.4701 119.028 110.8828 112.4464 110.0214 109.4726 107.5522 106.2497 119.0545 122.144 118.7908 120.9526 119.2841 119.7593 118.5601 118.8645 122.5753 120.3729 119.852 119.7747 118.0161 119.6832 122.3007 122.8402 110.6372 126.5055 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 23 23 4 4 5 5 1 1 9 9 16 16 1 1 1 8 8 8 16 16 16 7 7 11 11 7 7 10 10 7 7 17 17 18 18 8 8 19 19 8 8 20 20 6 6 10 10 11 11 21 2 2 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 15 15 12 12 12 12 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 15 15 15 15 15 15 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 3 9 10 14 10 14 10 11 10 11 10 11 15 17 18 15 17 18 15 17 18 12 19 12 19 13 20 13 20 2 3 2 3 2 3 6 14 6 14 14 21 14 21 13 22 13 22 12 22 12 -0.6661 177.9186 -179.4298 0.4534 0.7081 -179.4087 73.6418 -106.9666 -47.4523 131.9393 -173.9613 5.4302 168.5735 -68.4938 49.7207 -69.0928 53.8399 172.0544 57.576 -179.4914 -61.2768 179.1032 -2.105 -0.291 178.5008 -179.1773 0.099 0.2294 179.5057 164.3208 -17.1585 39.6853 -141.794 -75.3471 103.1735 -179.8887 0.2326 1.2786 -178.6001 -0.0977 179.6759 -179.3706 0.403 -179.9774 -0.0098 -0.0991 179.8685 0.0293 -179.9374 -179.7445 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.00459999999987 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22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.21416 0.77102 1.36062 1.36535 0.93056 0.53284 0.53703 0.16778 0.02671 0.02937 0.01749 1.13231 0.85943 0.95149 0.87539 1.23016 1.13975 1.09616 0.47180 0.34457 0.30555 1.13245 0.85922 0.97385 0.83369 1.05554 1.17238 1.18367 0.36952 0.30578 0.32313 1.13260 0.85893 0.98242 0.90701 1.01088 1.22294 1.11547 0.22325 0.39211 0.33491 1.13260 0.85893 0.98253 0.90590 1.34373 1.02049 0.98542 0.41940 0.27351 0.25623 1.15949 0.83051 0.90096 0.56224 1.00762 0.99693 0.97932 0.14796 0.20639 0.17919 1.17443 0.81399 0.71234 0.88220 0.91440 0.93168 0.72597 0.19009 0.25941 0.13564 1.17435 0.81394 0.75716 0.34583 0.89113 0.85780 0.85884 -0.21862 -0.10031 -0.00022 1.17423 0.81413 0.72750 0.63935 0.92239 0.90103 0.87086 0.18104 0.10271 0.11386 1.17433 0.81391 0.75165 0.57669 0.89917 0.85799 0.87508 0.10573 0.21490 0.20537 1.17440 0.81398 0.75906 0.56100 0.93205 0.83606 0.84565 0.16697 0.18636 0.13909 1.17436 0.81390 0.76833 0.35854 0.84611 0.84470 0.89790 -0.06456 0.04146 -0.02325 1.17437 0.81410 0.75634 0.51893 0.90395 0.85256 0.86834 -0.05173 0.16631 0.18424 1.17437 0.81403 0.75508 0.57120 0.95025 0.82881 0.84449 0.15288 0.13747 0.15154 1.17460 0.81398 0.81265 0.19383 0.74828 0.80640 0.90949 0.15484 0.06661 0.12288 0.50288 0.17229 0.49922 0.21489 0.49747 0.21533 0.50351 0.19263 0.51265 0.22230 0.51518 0.23972 0.50626 0.20620 0.46864 0.14705 -3.8725 -1.2089 2.6183 4.8284 -104.7614 -95.5615 -95.2689 -11.7185 2.0304 1.1416 -6.2308 2.9691 3.2617 -11.7185 2.0304 1.1416 -45.8746 18.5493 115.4698 6.2547 1.9995 50.9926 12.7688 19.5766 53.3915 -11.3598 -3336.2043 -750.5863 -1292.1496 -202.9797 -86.3666 -22.1447 -21.6383 -101.8695 6.2609 -663.8171 -702.7691 -320.2865 69.1847 -21.5856 -91.9814 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.00459999999987 AuxInfo=1/0/N:13,11,14,10,9,8,12,7,15,1,6,2,3,4,5/E:(14,15)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,13.1,14.1,15.1/rA:23BrOO1O1O1NCC3CC3C3C3C3C3C3HHHHHHHH/rB:;;;;s4s5;s1;s7;s7;s8;s8;s6s10;s11;s12s13;s2s3s9;s7;s9;s9;s10;s11;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.311723 0.000000 4.854186 2.324611 0.000000 6.911370 7.317219 7.113082 0.000000 5.673556 5.979009 6.355528 2.280288 0.000000 5.760076 6.225913 6.146571 1.290329 1.290816 0.000000 2.067042 3.734503 2.869834 6.175096 5.153499 5.041162 0.000000 2.937059 4.296017 3.284663 4.813255 4.182479 3.786825 1.510060 0.000000 2.915427 2.401220 2.479555 6.609880 5.226423 5.396957 1.536808 2.581787 0.000000 3.542617 4.505971 4.108044 3.645285 2.768140 2.489165 2.552242 1.414684 3.103803 0.000000 3.887568 5.203964 3.633615 5.012531 5.008603 4.274438 2.530351 1.419110 3.742681 2.442032 0.000000 4.772846 5.530270 5.009887 2.381871 2.383682 1.487606 3.830846 2.432339 4.444338 1.407477 2.786844 0.000000 5.048099 6.121734 4.651007 4.182270 4.801591 3.779074 3.837582 2.464303 4.925092 2.832392 1.412925 2.418403 0.000000 5.433785 6.279230 5.270783 2.774458 3.653717 2.497099 4.364873 2.855223 5.228133 2.472968 2.448406 1.412188 1.408963 0.000000 4.319556 1.395712 1.250268 6.886993 5.754490 5.789926 2.519892 3.160440 1.522983 3.719543 3.968884 4.818654 5.029084 5.406238 0.000000 2.545484 4.099465 2.704552 6.969747 6.156299 5.916488 1.099961 2.159012 2.178539 3.455099 2.606360 4.589413 4.016764 4.846198 2.752275 0.000000 3.169134 2.524399 3.266631 6.101962 4.450629 4.841975 2.206965 2.845137 1.102369 2.833157 4.184259 4.155458 5.179358 5.184937 2.157320 3.111002 0.000000 2.948139 2.763444 3.060548 7.641793 6.138266 6.404251 2.179263 3.514141 1.106094 4.105039 4.615296 5.481770 5.885692 6.266070 2.135172 2.528340 1.766650 0.000000 3.472591 4.286101 4.444415 3.949776 2.402822 2.668411 2.809309 2.201077 2.932284 1.093921 3.450556 2.158866 3.925327 3.446375 3.753467 3.866933 2.301235 3.831542 0.000000 4.049392 5.467286 3.567064 6.084742 6.080222 5.369985 2.721703 2.176046 3.998267 3.432859 1.095587 3.882393 2.175632 3.437831 4.125793 2.331958 4.673468 4.701429 4.360287 0.000000 5.892695 6.951783 5.261198 4.846934 5.775262 4.664536 4.705228 3.451778 5.842520 3.926646 2.175566 3.415656 1.094299 2.171171 5.825495 4.687787 6.191650 6.761906 5.019621 2.501438 0.000000 6.465023 7.187836 6.217191 2.430861 3.976201 2.694794 5.457524 3.947694 6.283997 3.451277 3.452772 2.171956 2.196681 1.092931 6.393279 5.922879 6.183986 7.335405 4.326383 4.359310 2.536542 0.000000 6.185683 0.996054 2.413766 7.736713 6.584294 6.740608 4.470945 4.914215 3.275901 5.164308 5.632536 6.045460 6.460260 6.659393 1.970234 4.692750 3.483966 3.633808 5.059372 5.830655 7.194784 7.504259 0.000000 0.4942906 0.2862815 0.2395758 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= 164 164 164 164 164 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 5565 NPrTT= 28527 LenC2= 5140 LenP2D= 17598. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 167 RedAO= T EigKep= 7.03D-04 NBF= 167 NBsUse= 167 1.00D-06 EigRej= -1.00D+00 NBFU= 167 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= 164 164 164 164 165 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -715.456558705636 -714.809064973374 0.647493732263 -713.087661163736 1.721403809638 -715.590811893298 -2.503150729562 -715.807934443014 -0.217122549716 -715.817554927418 -0.009620484404 -715.832450471562 -0.014895544145 -715.839704899049 -0.007254427486 -715.840387659805 -0.000682760756 -715.840449989310 -0.000062329505 -715.840465067080 -0.000015077770 -715.840481920126 -0.000016853046 -715.840488640588 -0.000006720462 -715.840489774592 -0.000001134003 -715.840489838603 -0.000000064011 -715.840489844247 -0.000000005644 -715.840489845182 -0.000000000935 -715.840489845253 -0.000000000071 -715.840489845256 -0.000000000003 -715.840489845 19 7.046986900283e+02 -3.528276214492e+03 1.178233818141e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=100874405. IVT= 104267 IEndB= 104267 NGot= 939524096 MDV= 841020424 LenX= 841020424 LenY= 840992094 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= 14028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.52355432e+00 -4.75625187e-01 1.03011231e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.000638046 -0.001327615 -0.019710556 -0.005079481 0.029720113 0.002903968 -0.003700671 -0.061204480 0.032704568 0.082998502 -0.014726479 0.046140274 -0.017764578 0.064898805 -0.069136444 -0.053466719 -0.040912302 0.018610484 -0.011918525 -0.011295297 0.009814048 -0.003493578 -0.005137034 -0.000405148 -0.001264139 0.010361896 -0.016793928 0.004319231 0.010718228 -0.004810384 -0.007975109 -0.006473721 0.002482734 -0.009255703 -0.005965311 0.002504612 0.001701538 -0.006002105 0.007925372 0.014309805 0.001315805 0.004805417 0.002119329 0.043043973 -0.021626733 0.007338161 0.009911262 -0.001475859 -0.003033862 -0.006741177 0.003720115 0.003435474 -0.003862724 0.005271462 0.001177359 -0.002096627 0.001334280 -0.000636842 0.000175142 -0.001075089 0.000403773 -0.001194025 0.001477402 -0.000771016 0.000813422 -0.001554406 0.001195098 -0.004019749 -0.003106190 0.082998502 0.022108805 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -715.860743398279 -715.860775650364 -0.000032252084 -715.860773026191 0.000002624173 -715.860776328144 -0.000003301953 -715.860776279235 0.000000048909 -715.860776433278 -0.000000154044 -715.860776449690 -0.000000016412 -715.860776450497 -0.000000000807 -715.860776450614 -0.000000000116 -715.860776450638 -0.000000000024 -715.860776451 10 7.038177639004e+02 -3.502118298876e+03 1.165742405888e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=100874405. IVT= 104267 IEndB= 104267 NGot= 939524096 MDV= 841020424 LenX= 841020424 LenY= 840992094 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= 14028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.834779 -18.809054 -18.808974 -18.792898 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0.31961 0.06004 0.15225 -0.16947 -0.12848 0.35804 -0.09078 0.27738 -0.15970 0.10577 0.01767 0.12306 0.05010 -0.00553 0.17028 -0.00428 -0.10212 -0.00902 0.13653 -0.16560 -0.11655 -0.24093 0.00346 0.02438 -0.04239 0.02908 -0.09034 -0.16484 -0.49924 -0.67225 -0.02105 -0.54513 -0.45946 0.46444 1.70172 0.09541 -0.64850 -0.18226 0.09314 0.28676 0.40532 -0.06112 -0.15610 -0.05057 0.11415 -0.01293 0.06668 0.16890 0.23248 0.49798 -0.37895 -0.11997 0.01596 -0.00380 0.21541 0.31839 0.01132 -0.23065 -0.02017 0.01865 -0.03566 -0.00123 -0.04040 -0.04871 0.02564 0.01040 -0.00645 0.00122 -0.00629 -0.00029 0.00256 -0.00203 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.21603 0.76900 1.36029 1.34065 0.94135 0.55145 0.53316 0.20391 0.02914 0.03165 0.01851 1.13238 0.85936 0.95590 0.88794 1.23948 1.08508 1.11925 0.48430 0.31057 0.32950 1.13255 0.85914 0.97837 0.85313 1.03837 1.18025 1.15386 0.37894 0.35687 0.29680 1.13277 0.85882 0.99197 0.93077 0.94128 1.27855 1.06475 0.22771 0.42588 0.34821 1.13276 0.85882 0.99200 0.92972 1.30709 0.99478 0.98318 0.42559 0.27375 0.30345 1.15967 0.83046 0.89504 0.64894 0.97437 0.97780 0.95455 0.13660 0.18344 0.22019 1.17450 0.81398 0.71971 0.85530 0.91391 0.91908 0.70722 0.17981 0.22756 0.18107 1.17439 0.81399 0.75809 0.36641 0.88460 0.88303 0.82252 -0.19260 -0.20043 0.04411 1.17423 0.81415 0.72837 0.64504 0.93269 0.89304 0.86834 0.19387 0.08549 0.11209 1.17435 0.81392 0.75240 0.59059 0.89169 0.90423 0.82744 0.10952 0.21127 0.19620 1.17443 0.81400 0.75960 0.57358 0.91813 0.87663 0.80262 0.16535 0.16256 0.15732 1.17440 0.81393 0.76822 0.36805 0.85667 0.83520 0.88101 -0.09294 -0.04093 0.05653 1.17440 0.81412 0.75671 0.52923 0.89405 0.88989 0.82530 -0.03501 0.13663 0.19664 1.17439 0.81403 0.75672 0.57938 0.94711 0.85790 0.80549 0.15596 0.11036 0.17091 1.17470 0.81400 0.81202 0.23111 0.72235 0.78566 0.90884 0.16836 0.06134 0.11936 0.51105 0.16655 0.50551 0.21419 0.50199 0.20925 0.50585 0.20334 0.51332 0.24011 0.51336 0.24188 0.50599 0.20226 0.47067 0.14314 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Br O O O O N C C C C C C C C C H H H H H H H H 0.004856 -0.403758 -0.228272 -0.200701 -0.201157 0.018935 -0.692137 0.645899 -0.447310 -0.471598 -0.404212 0.379869 -0.181971 -0.372254 0.202259 0.322401 0.280301 0.288763 0.290816 0.246565 0.244761 0.291754 0.386191 0.00000 -1.37452460e+00 -7.17123760e-01 8.69284883e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4937 -1.8227 2.2095 4.5178 -103.5051 -93.7250 -98.6371 -14.3462 1.3645 0.1058 -4.8827 4.8974 -0.0147 -14.3462 1.3645 0.1058 -21.7798 15.5243 91.6467 1.0215 -1.7273 38.6589 26.6228 26.0152 60.4576 -15.0086 -3196.3661 -1055.8560 -1191.1148 -222.8073 -196.3592 -72.6386 -93.7345 -184.7193 -71.4978 -689.1286 -691.0242 -338.8639 20.3397 -82.5743 -85.4667 0 -715.8607765 9.77E-9 3.247E-5 -3.6301517,3.6411143,-0.0109626,-10.6660137,1.014455,0.0786564 C01 [X(C9H8Br1N1O4)] -1.3745246 -0.7171238 0.8692849 @ -0.000000470 0.000016262 -0.000038612 0.000000172 0.000041742 0.000006832 -0.000012957 0.000051460 -0.000018940 -0.000008914 0.000016422 -0.000013018 0.000030223 0.000007544 0.000009182 -0.000002896 -0.000012050 0.000025093 0.000078382 -0.000005400 0.000094728 -0.000047585 0.000012963 -0.000015600 -0.000024488 0.000050992 0.000033123 -0.000038958 0.000021887 -0.000031981 0.000043960 0.000004791 0.000019342 -0.000022921 -0.000070757 0.000042608 -0.000061034 -0.000030955 -0.000018380 0.000043587 0.000030326 -0.000036708 0.000041524 -0.000113904 -0.000048848 -0.000005026 0.000001408 -0.000017989 0.000015878 -0.000009490 0.000002547 -0.000009151 -0.000002042 -0.000001620 0.000010549 0.000002105 -0.000000027 -0.000006868 -0.000004658 -0.000013627 -0.000006544 -0.000004584 -0.000011394 -0.000011904 0.000001732 0.000001254 -0.000004558 -0.000005794 0.000032034 266.00459999999987 AuxInfo=1/0/N:13,11,14,10,9,8,12,7,15,1,6,2,3,4,5/E:(14,15)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,13.1,14.1,15.1/rA:23BrOO1O1O1NCC3CC3C3C3C3C3C3HHHHHHHH/rB:;;;;s4s5;s1;s7;s7;s8;s8;s6s10;s11;s12s13;s2s3s9;s7;s9;s9;s10;s11;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000223378 EM64L-G09RevD.01 3-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H8BrNO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.00459999999987 0 1 AuxInfo=1/0/N:13,11,14,10,9,8,12,7,15,1,6,2,3,4,5/E:(14,15)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,13.1,14.1,15.1/rA:23BrOO1O1O1NCC3CC3C3C3C3C3C3HHHHHHHH/rB:;;;;s4s5;s1;s7;s7;s8;s8;s6s10;s11;s12s13;s2s3s9;s7;s9;s9;s10;s11;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23695.inp" -scrdir="/scratch/" chk=000223378-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 000223378 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 79 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 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 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| 0.000227 0.000058 0.051982 0.019077 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.116211e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 916.6973019591 167 387 167 54 54 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 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.00459999999987 AuxInfo=1/0/N:13,11,14,10,9,8,12,7,15,1,6,2,3,4,5/E:(14,15)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,13.1,14.1,15.1/rA:23BrOO1O1O1NCC3CC3C3C3C3C3C3HHHHHHHH/rB:;;;;s4s5;s1;s7;s7;s8;s8;s6s10;s11;s12s13;s2s3s9;s7;s9;s9;s10;s11;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.311723 0.000000 4.854186 2.324611 0.000000 6.911371 7.317220 7.113082 0.000000 5.673557 5.979009 6.355528 2.280288 0.000000 5.760076 6.225913 6.146571 1.290330 1.290816 0.000000 2.067042 3.734503 2.869834 6.175096 5.153500 5.041162 0.000000 2.937060 4.296017 3.284662 4.813255 4.182479 3.786825 1.510061 0.000000 2.915427 2.401220 2.479555 6.609881 5.226423 5.396957 1.536808 2.581787 0.000000 3.542617 4.505971 4.108044 3.645286 2.768140 2.489165 2.552243 1.414684 3.103803 0.000000 3.887568 5.203965 3.633614 5.012531 5.008604 4.274438 2.530351 1.419110 3.742681 2.442033 0.000000 4.772846 5.530270 5.009887 2.381871 2.383682 1.487606 3.830846 2.432339 4.444338 1.407477 2.786844 0.000000 5.048099 6.121734 4.651007 4.182271 4.801592 3.779075 3.837582 2.464302 4.925092 2.832393 1.412924 2.418403 0.000000 5.433785 6.279230 5.270783 2.774459 3.653718 2.497100 4.364873 2.855223 5.228133 2.472968 2.448405 1.412188 1.408963 0.000000 4.319556 1.395711 1.250269 6.886993 5.754490 5.789926 2.519893 3.160440 1.522983 3.719543 3.968885 4.818654 5.029085 5.406238 0.000000 2.545484 4.099465 2.704551 6.969747 6.156299 5.916487 1.099961 2.159012 2.178539 3.455098 2.606360 4.589413 4.016763 4.846197 2.752275 0.000000 3.169135 2.524399 3.266631 6.101962 4.450628 4.841975 2.206966 2.845137 1.102369 2.833156 4.184259 4.155457 5.179358 5.184937 2.157320 3.111002 0.000000 2.948139 2.763444 3.060548 7.641793 6.138265 6.404250 2.179263 3.514141 1.106093 4.105038 4.615296 5.481769 5.885692 6.266070 2.135171 2.528340 1.766650 0.000000 3.472592 4.286101 4.444414 3.949776 2.402822 2.668411 2.809309 2.201076 2.932284 1.093920 3.450556 2.158865 3.925327 3.446375 3.753467 3.866933 2.301235 3.831542 0.000000 4.049392 5.467285 3.567063 6.084743 6.080222 5.369985 2.721703 2.176046 3.998267 3.432859 1.095587 3.882393 2.175632 3.437830 4.125793 2.331958 4.673468 4.701428 4.360286 0.000000 5.892696 6.951783 5.261198 4.846934 5.775262 4.664536 4.705228 3.451778 5.842521 3.926646 2.175565 3.415657 1.094299 2.171170 5.825496 4.687787 6.191650 6.761906 5.019621 2.501438 0.000000 6.465023 7.187836 6.217190 2.430861 3.976202 2.694795 5.457523 3.947693 6.283997 3.451278 3.452771 2.171956 2.196681 1.092931 6.393279 5.922878 6.183985 7.335405 4.326382 4.359309 2.536542 0.000000 6.185683 0.996053 2.413766 7.736714 6.584294 6.740608 4.470945 4.914215 3.275901 5.164308 5.632537 6.045460 6.460260 6.659393 1.970234 4.692750 3.483965 3.633807 5.059372 5.830654 7.194785 7.504259 0.000000 C9H8BrNO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 266.00459999999987 AuxInfo=1/0/N:13,11,14,10,9,8,12,7,15,1,6,2,3,4,5/E:(14,15)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,9.3,13.1,14.1,15.1/rA:23BrOO1O1O1NCC3CC3C3C3C3C3C3HHHHHHHH/rB:;;;;s4s5;s1;s7;s7;s8;s8;s6s10;s11;s12s13;s2s3s9;s7;s9;s9;s10;s11;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.4942905 0.2862815 0.2395758 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= 5565 NPrTT= 28527 LenC2= 5140 LenP2D= 17598. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 167 RedAO= T EigKep= 7.03D-04 NBF= 167 NBsUse= 167 1.00D-06 EigRej= -1.00D+00 NBFU= 167 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= 165 165 165 165 165 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -715.456345256291 -714.747009765204 0.709335491087 -713.038499661429 1.708510103775 -715.579178156739 -2.540678495310 -715.793170796947 -0.213992640208 -715.673358419410 0.119812377536 -715.814991024972 -0.141632605561 -715.859502210000 -0.044511185028 -715.860368165657 -0.000865955658 -715.860753195273 -0.000385029615 -715.860755957930 -0.000002762657 -715.860756602396 -0.000000644466 -715.860756705114 -0.000000102718 -715.860756727095 -0.000000021982 -715.860756755501 -0.000000028406 -715.860756778830 -0.000000023328 -715.860756780706 -0.000000001876 -715.860756780964 -0.000000000258 -715.860756780978 -0.000000000014 -715.860756780981 -0.000000000003 -715.860756781 20 7.038176922341e+02 -3.502118111990e+03 1.165742361015e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=100874677. IVT= 104539 IEndB= 104539 NGot= 939524096 MDV= 841020152 LenX= 841020152 LenY= 840991822 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= 14028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523695 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=100777246. 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= 14028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.47D-15 1.39D-09 XBig12= 4.05D+02 9.51D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.47D-15 1.39D-09 XBig12= 4.59D+02 6.88D+00. 69 vectors produced by pass 2 Test12= 8.47D-15 1.39D-09 XBig12= 1.06D+00 1.02D-01. 69 vectors produced by pass 3 Test12= 8.47D-15 1.39D-09 XBig12= 9.76D-04 3.86D-03. 61 vectors produced by pass 4 Test12= 8.47D-15 1.39D-09 XBig12= 2.21D-07 4.36D-05. 13 vectors produced by pass 5 Test12= 8.47D-15 1.39D-09 XBig12= 2.40D-11 6.60D-07. 2 vectors produced by pass 6 Test12= 8.47D-15 1.39D-09 XBig12= 9.87D-15 1.68D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 352 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 162.518 12.567 106.762 4.990 5.570 137.443 323.897 30.824 166.799 32.857 20.581 334.932 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1187.300S Sun Dec 3 14:09:08 2017 -18.83478 -18.80905 -18.80897 -18.79290 -14.21955 -10.06566 -9.99335 -9.98791 -9.96087 -9.95253 -9.95081 -9.95022 -9.94848 -9.94598 -1.11845 -1.04221 -0.96324 -0.96281 -0.83519 -0.79286 -0.74952 -0.72436 -0.71807 -0.65812 -0.63684 -0.58967 -0.56244 -0.53978 -0.50801 -0.48030 -0.47709 -0.47055 -0.46594 -0.45562 -0.44024 -0.43087 -0.42468 -0.41610 -0.39272 -0.37865 -0.36769 -0.36056 -0.35439 -0.34854 -0.33650 -0.30080 -0.27840 -0.27259 -0.27003 -0.26503 -0.26269 -0.25361 -0.25123 -0.24675 -0.14684 -0.10501 -0.07736 -0.06225 -0.04379 0.01725 0.02619 0.03327 0.04247 0.05293 0.06877 0.08693 0.09748 0.10174 0.11244 0.12411 0.12488 0.13434 0.14864 0.15738 0.16277 0.16863 0.17840 0.18821 0.20113 0.21725 0.22244 0.23604 0.26008 0.26816 0.27134 0.29653 0.30337 0.30920 0.31971 0.32434 0.33182 0.33785 0.34780 0.35400 0.36387 0.36830 0.37663 0.38218 0.39141 0.39849 0.41300 0.42141 0.43136 0.44612 0.46018 0.46446 0.48432 0.49110 0.49924 0.51431 0.53170 0.54830 0.55936 0.57987 0.59188 0.59514 0.61839 0.62776 0.64140 0.66178 0.67166 0.68124 0.70867 0.72546 0.73723 0.77565 0.79262 0.81227 0.82434 0.84169 0.86237 0.89408 0.91009 0.93423 0.94461 0.95674 0.99658 1.00490 1.05591 1.07944 1.11301 1.13484 1.18045 1.25514 1.28722 1.32605 1.36697 1.44268 1.53807 1.55916 1.67009 1.73628 6.75546 22.25523 22.36041 22.50305 22.52009 22.57161 22.60744 22.62927 22.66568 22.74248 31.33463 41.42913 41.44007 41.50489 41.54578 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Br O O O O N C C C C C C C C C H H H H H H H H 0.004908 -0.403756 -0.228258 -0.200704 -0.201162 0.018955 -0.692309 0.646032 -0.447402 -0.471836 -0.404113 0.379816 -0.181993 -0.372073 0.202236 0.322436 0.280346 0.288803 0.290847 0.246534 0.244787 0.291720 0.386186 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Br O O O O N C C C C C C C C C 0.004908 -0.017570 -0.228258 -0.200704 -0.201162 0.018955 -0.369873 0.646032 0.121747 -0.180989 -0.157579 0.379816 0.062794 -0.080353 0.202236 0.00000 -1.14581919e+00 7.48205284e-01 1.13432358e+00 1.62517866e+02 1.25669558e+01 1.06762489e+02 4.99024677e+00 5.57025375e+00 1.37442908e+02 -3.8749 -0.0007 -0.0005 0.0003 6.7811 8.5871 18.5468 32.9623 43.1056 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.3631 32.9527 43.0688 59.2188 76.9173 118.3031 142.6301 170.7099 204.0872 232.2955 273.3589 320.0569 378.0277 423.5859 468.5231 490.3995 509.0471 528.7237 561.2644 571.0186 645.4510 656.7304 658.9327 693.8815 717.5517 746.8215 822.3698 860.4508 865.7772 939.3176 952.2108 980.5330 990.1795 1004.1371 1038.8509 1069.5837 1089.6912 1102.0735 1158.4053 1180.0466 1183.0082 1209.1852 1227.5419 1258.0194 1282.8400 1337.5229 1362.7848 1374.8082 1406.2181 1439.6637 1447.8772 1479.9518 1590.6875 1615.6790 1658.1173 3023.0219 3085.4960 3104.1015 3143.3740 3164.7027 3170.0383 3188.7794 3512.1319 8.5087 10.0383 10.4699 10.3202 10.0757 7.7808 4.2585 5.5017 8.0210 6.6633 4.5010 5.0663 8.9572 3.1997 3.6345 5.3959 3.4258 3.0341 4.4672 4.1615 1.7946 4.5579 4.2280 2.0568 6.2304 8.3534 1.4987 4.4514 3.7464 1.5200 1.4407 2.3707 5.9168 1.3698 3.1161 1.9592 2.1112 1.7923 1.1685 1.1590 1.1817 4.2075 3.0223 1.5759 1.3288 1.8472 1.9210 11.4375 4.6769 1.9289 1.2512 2.8095 6.4595 7.0569 8.5096 1.0640 1.0943 1.0897 1.0890 1.0936 1.0919 1.0968 1.0641 0.0017 0.0064 0.0114 0.0213 0.0351 0.0642 0.0510 0.0945 0.1968 0.2118 0.1982 0.3058 0.7542 0.3383 0.4701 0.7646 0.5230 0.4997 0.8291 0.7995 0.4405 1.1582 1.0816 0.5834 1.8900 2.7450 0.5972 1.9418 1.6545 0.7902 0.7696 1.3429 3.4179 0.8138 1.9814 1.3206 1.4771 1.2826 0.9238 0.9509 0.9744 3.6246 2.6833 1.4695 1.2884 1.9470 2.1020 12.7370 5.4490 2.3555 1.5454 3.6255 9.6298 10.8537 13.7845 5.7290 6.1380 6.1865 6.3398 6.4533 6.4647 6.5711 7.7334 1.8540 1.7120 0.3964 0.4372 0.9478 3.6974 0.5560 2.9487 0.5652 3.8877 0.5460 1.7680 1.5009 0.2765 15.9341 5.8804 12.3029 49.8488 66.0567 9.0066 86.2628 7.3938 55.8933 65.4835 7.9423 21.1889 21.7839 3.7603 3.6686 1.4094 8.0371 21.8116 2.8753 0.7011 159.6145 115.6206 21.0752 22.8516 10.7626 17.1823 1.4610 170.7597 99.0689 6.2601 0.9663 60.6697 40.9000 114.1510 0.5608 1.2046 55.9089 14.9226 4.2907 1.7646 184.9450 6.0847 0.4826 3.0853 4.6692 7.4805 4.1429 4.3282 32.4200 35 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.07 -0.02 0.09 0.17 -0.07 -0.18 0.15 0.05 -0.14 -0.01 0.15 0.00 -0.01 0.36 0.00 -0.01 0.19 0.00 -0.01 -0.01 0.01 -0.01 -0.05 0.00 0.01 -0.04 -0.03 -0.01 0.08 0.00 0.00 -0.23 0.00 -0.01 0.03 0.00 -0.01 -0.28 0.01 -0.01 -0.14 0.01 0.12 -0.01 -0.12 0.00 0.04 0.00 -0.03 -0.12 -0.05 -0.01 0.00 0.02 0.00 0.22 -0.01 0.00 -0.33 0.00 0.00 -0.42 0.01 -0.01 -0.17 0.01 0.24 -0.05 -0.23 -0.01 -0.02 0.01 0.61 -0.01 0.03 -0.42 -0.05 0.09 -0.03 0.10 -0.05 -0.05 -0.05 -0.04 -0.03 0.02 -0.04 -0.02 -0.03 0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.01 -0.02 -0.02 -0.01 0.00 0.04 -0.01 -0.02 0.03 -0.03 0.00 0.08 -0.02 -0.01 0.08 -0.03 0.02 -0.03 0.05 -0.02 -0.02 0.01 -0.02 -0.01 0.01 -0.02 0.00 0.04 -0.04 -0.05 -0.01 0.01 0.04 0.00 0.01 0.11 -0.03 -0.01 0.11 -0.04 0.60 -0.01 0.05 -0.06 -0.04 -0.06 0.12 -0.04 0.05 0.47 -0.04 0.03 -0.06 0.38 0.00 -0.06 -0.25 0.01 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