Gaussian 09 GINC-KIMIK2020 CBGUSER 000255888 EM64L-G09RevD.01 12-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 302.0432999999998 0 1 AuxInfo=1/0/N:16,17,11,12,15,18,9,13,14,10,1,8,6,4,5,7,2,3/E:(1,2)(3,4)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,15.2,17.1,18.1/rA:26BrO1O1NN2N2NNC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s2s3;;s4;s4s5s6;s9;s9;s7;s5s8s13;s6s13;s11;s12;s1s16s17;s4;s11;s12;s15;s16;s17;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21206.inp" -scrdir="/scratch/" chk=000255888.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 000255888 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 79 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 2 2 0 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 4 4 4 5 5 6 6 7 8 8 8 9 9 11 11 12 12 13 13 15 16 16 17 17 18 7 7 9 10 19 10 14 10 15 13 14 25 26 11 12 16 20 17 21 14 15 22 18 23 18 24 1.9066 1.2196 1.2321 1.4339 1.3816 1.0329 1.3661 1.3906 1.4199 1.3283 1.4347 1.3604 1.026 1.0111 1.4135 1.4034 1.3933 1.0895 1.3975 1.0942 1.4364 1.4298 1.107 1.3991 1.0925 1.3958 1.0926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 9 9 10 10 10 2 2 3 14 14 25 4 4 11 4 4 5 9 9 16 9 9 17 7 7 14 5 5 8 6 6 13 11 11 18 12 12 18 1 1 16 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 10 19 19 14 15 3 13 13 25 26 26 11 12 12 5 6 6 16 20 20 17 21 21 14 15 15 8 13 13 13 22 22 18 23 23 18 24 24 16 17 17 128.0431 116.3444 115.5514 117.6181 117.2167 123.6832 118.3612 117.9556 120.5888 120.9258 118.4767 115.9331 123.6477 120.3987 122.5973 113.006 124.3963 119.7045 120.9092 119.3854 119.5115 121.1396 119.3489 123.5787 119.202 117.2193 115.9229 120.6197 123.4573 122.9276 117.8117 119.2606 119.4433 119.8542 120.7023 119.7493 119.5234 120.7272 119.3012 119.5068 121.192 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 10 10 19 19 9 9 19 19 14 14 10 10 15 15 10 10 2 2 3 3 25 25 26 26 4 4 12 12 4 4 11 11 9 9 20 20 9 9 21 21 7 7 15 15 7 7 14 14 11 11 23 23 12 12 24 24 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 9 9 9 9 10 10 10 10 10 10 14 14 10 10 15 15 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 11 12 11 12 5 6 5 6 4 6 8 13 4 5 13 22 14 15 14 15 5 13 5 13 16 20 16 20 17 21 17 21 18 23 18 23 18 24 18 24 5 8 5 8 6 22 6 22 1 17 1 17 1 16 1 16 -162.797 18.8485 14.2103 -164.1442 -1.047 178.744 -178.0743 1.7167 179.276 -0.4909 -179.5982 0.5189 -179.6467 0.1399 0.1868 -179.8961 -179.9847 0.0873 0.0234 -179.9045 179.7943 -0.3264 0.8821 -179.2387 -178.6091 1.7438 -0.1972 -179.8444 178.6065 -1.4807 0.3222 -179.7651 -0.0203 -179.8956 179.6322 -0.2431 -0.2295 179.8998 179.8562 -0.0146 179.8458 -0.028 -0.2249 179.9012 179.7904 -0.1256 -0.1421 179.9419 -179.9208 0.1129 -0.0465 179.9871 -179.9534 0.0129 -0.0842 179.8821 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 134 156 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7626 NPrTT= 39447 LenC2= 6682 LenP2D= 22165. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 197 RedAO= T EigKep= 6.74D-04 NBF= 197 NBsUse= 197 1.00D-06 EigRej= -1.00D+00 NBFU= 197 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00575 0.01233 0.01519 0.01530 0.01641 0.01767 0.01801 0.01851 0.01900 0.01953 0.01984 0.02006 0.02060 0.02097 0.02112 0.02123 0.02127 0.02132 0.02145 0.02204 0.02211 0.02276 0.09728 0.13949 0.15908 0.15991 0.16000 0.16001 0.16001 0.16018 0.16030 0.18239 0.21999 0.22387 0.22993 0.23480 0.23917 0.24285 0.24924 0.24994 0.25000 0.25001 0.25309 0.25915 0.32718 0.33146 0.34222 0.34521 0.34582 0.34870 0.36546 0.38187 0.39927 0.41021 0.41579 0.41872 0.42562 0.43219 0.44514 0.45528 0.45694 0.45807 0.46120 0.46778 0.47750 0.50186 0.52793 0.56609 0.58795 0.69666 0.71793 0.91914 RFO step: Lambda=-1.11787496D-06. 1 2 3 0.00221224 0.00000561 0.00000000 0.00000132 0.00000018 0.00000018 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 3.70642 2.44471 2.48595 2.67679 2.60396 1.93709 2.56741 2.59726 2.64119 2.54159 2.72322 2.56709 1.94297 1.92549 2.68881 2.68380 2.66066 2.07276 2.66512 2.06065 2.73372 2.68812 2.06696 2.66651 2.06623 2.66358 2.06685 2.30115 2.03960 1.94243 2.05366 2.01543 2.13434 2.07812 2.07073 2.05235 2.07063 2.16020 2.03975 2.15938 2.08405 2.12206 1.95436 2.20676 2.10693 2.09677 2.07948 2.09183 2.07918 2.11217 2.15469 2.07992 2.04858 2.04528 2.09182 2.14608 2.15011 2.05580 2.07727 2.07887 2.09739 2.10693 2.09376 2.08912 2.10031 2.08484 2.08742 2.11092 -3.12616 0.01849 0.01131 -3.12723 -0.00419 3.13671 3.14135 -0.00094 3.13837 -0.00242 -3.14099 0.00075 -3.13871 0.00215 -0.00023 3.14116 3.14040 -0.00106 -0.00045 3.14127 3.14142 -0.00032 0.00114 -3.14061 -3.13806 0.00264 0.00061 3.14132 3.13835 -0.00496 -0.00011 3.13976 -0.00079 -3.14151 -3.14151 0.00096 -0.00018 3.14097 -3.14003 0.00113 -3.14057 0.00118 0.00090 -3.14054 3.14030 -0.00109 -0.00117 3.14063 -3.14072 0.00049 -0.00001 3.14120 3.14120 -0.00001 0.00005 -3.14116 0.00006 -0.00001 0.00009 -0.00018 -0.00003 0.00003 -0.00003 -0.00015 -0.00006 0.00003 0.00052 0.00000 -0.00012 0.00005 0.00001 0.00000 0.00001 0.00003 0.00008 -0.00001 -0.00007 -0.00009 0.00001 0.00005 0.00000 -0.00002 0.00000 0.00008 -0.00004 -0.00004 0.00002 -0.00013 0.00009 -0.00010 0.00001 0.00002 -0.00004 0.00002 0.00000 0.00000 0.00000 0.00001 -0.00012 0.00010 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00009 -0.00022 0.00012 -0.00010 -0.00010 0.00020 -0.00002 0.00004 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00004 0.00000 -0.00003 0.00003 0.00005 0.00002 0.00004 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00004 -0.00002 -0.00001 0.00001 0.00003 0.00005 0.00000 0.00002 0.00003 0.00000 0.00000 -0.00002 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00006 -0.00007 0.00002 -0.00003 -0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00005 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00011 0.00004 0.00007 -0.00001 -0.00001 0.00000 -0.00004 0.00004 0.00003 0.00002 -0.00005 0.00003 -0.00005 0.00002 -0.00005 0.00004 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00003 -0.00002 0.00008 -0.00005 -0.00003 -0.00006 0.00001 0.00005 0.00003 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00007 0.00010 0.00011 0.00014 0.00002 -0.00001 -0.00002 -0.00005 -0.00003 0.00002 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00009 0.00010 -0.00009 -0.00009 -0.00002 -0.00002 0.00001 0.00001 0.00005 0.00002 0.00002 -0.00001 -0.00003 -0.00006 0.00000 -0.00002 -0.00003 -0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00004 0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00022 -0.00025 -0.00004 -0.00035 -0.00012 0.00001 -0.00008 -0.00024 -0.00004 -0.00003 0.00121 0.00004 -0.00030 0.00010 0.00002 -0.00003 0.00001 0.00009 0.00018 -0.00005 -0.00033 -0.00017 0.00002 0.00015 0.00002 0.00001 0.00004 0.00037 -0.00024 -0.00012 0.00001 -0.00037 0.00049 -0.00024 -0.00025 0.00021 -0.00012 -0.00009 -0.00005 0.00002 0.00003 0.00006 -0.00038 0.00032 0.00006 0.00005 -0.00011 -0.00007 0.00006 0.00001 0.00015 -0.00057 0.00042 -0.00014 -0.00032 0.00046 -0.00007 0.00032 -0.00026 -0.00005 0.00004 0.00001 0.00005 -0.00008 0.00002 0.00000 0.00003 -0.00003 -0.00353 -0.00539 -0.00178 -0.00364 0.00226 0.00319 0.00059 0.00151 0.00103 -0.00003 -0.00024 -0.00016 -0.00091 0.00007 0.00011 0.00007 0.00007 -0.00012 0.00022 0.00003 -0.00065 -0.00073 -0.00032 -0.00040 -0.00211 -0.00116 -0.00034 0.00062 0.00154 0.00263 -0.00036 0.00072 0.00100 0.00010 0.00005 -0.00085 0.00039 0.00087 -0.00072 -0.00023 0.00013 0.00021 0.00031 0.00040 -0.00011 -0.00008 -0.00029 -0.00026 -0.00112 -0.00097 -0.00022 -0.00007 0.00044 0.00028 -0.00005 -0.00020 0.00020 -0.00032 -0.00010 -0.00033 -0.00015 0.00000 -0.00010 -0.00022 -0.00003 -0.00006 0.00126 0.00004 -0.00031 0.00010 0.00002 -0.00005 0.00001 0.00008 0.00018 -0.00005 -0.00032 -0.00015 0.00002 0.00016 0.00003 0.00002 0.00004 0.00026 -0.00020 -0.00006 0.00001 -0.00038 0.00048 -0.00027 -0.00021 0.00024 -0.00010 -0.00014 -0.00002 -0.00003 0.00005 0.00001 -0.00033 0.00032 0.00005 0.00006 -0.00011 -0.00008 0.00009 -0.00001 0.00022 -0.00062 0.00039 -0.00020 -0.00031 0.00051 -0.00004 0.00032 -0.00028 -0.00004 0.00003 0.00000 0.00006 -0.00009 0.00002 0.00000 0.00004 -0.00004 -0.00347 -0.00529 -0.00167 -0.00350 0.00229 0.00318 0.00057 0.00146 0.00100 -0.00002 -0.00025 -0.00017 -0.00088 0.00006 0.00010 0.00007 0.00017 -0.00002 0.00013 -0.00006 -0.00067 -0.00075 -0.00031 -0.00039 -0.00207 -0.00114 -0.00032 0.00061 0.00151 0.00257 -0.00036 0.00070 0.00097 0.00009 0.00005 -0.00083 0.00038 0.00085 -0.00070 -0.00023 0.00013 0.00021 0.00031 0.00039 -0.00010 -0.00008 -0.00027 -0.00025 -0.00109 -0.00095 -0.00020 -0.00006 0.00042 0.00028 -0.00005 -0.00019 3.70662 2.44439 2.48585 2.67646 2.60381 1.93709 2.56730 2.59704 2.64116 2.54153 2.72448 2.56713 1.94266 1.92558 2.68883 2.68375 2.66067 2.07284 2.66530 2.06061 2.73340 2.68797 2.06698 2.66667 2.06626 2.66360 2.06689 2.30142 2.03939 1.94237 2.05367 2.01506 2.13482 2.07785 2.07052 2.05260 2.07053 2.16006 2.03973 2.15935 2.08410 2.12207 1.95403 2.20708 2.10698 2.09683 2.07937 2.09176 2.07927 2.11216 2.15491 2.07930 2.04897 2.04508 2.09152 2.14659 2.15007 2.05612 2.07699 2.07883 2.09742 2.10694 2.09382 2.08903 2.10034 2.08484 2.08746 2.11088 -3.12963 0.01320 0.00964 -3.13073 -0.00190 3.13988 -3.14126 0.00052 3.13938 -0.00244 -3.14124 0.00058 -3.13959 0.00221 -0.00013 3.14123 3.14057 -0.00108 -0.00033 3.14121 3.14075 -0.00107 0.00083 -3.14099 -3.14013 0.00150 0.00029 -3.14126 3.13986 -0.00239 -0.00047 3.14046 0.00017 -3.14142 -3.14146 0.00013 0.00020 -3.14136 -3.14072 0.00090 -3.14044 0.00139 0.00121 -3.14015 3.14020 -0.00116 -0.00145 3.14038 3.14138 -0.00045 -0.00021 3.14114 -3.14156 0.00027 0.00000 -3.14135 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000522 0.000070 0.008500 0.002213 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.362057e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 4 4 4 5 5 6 6 7 8 8 8 9 9 11 11 12 12 13 13 15 16 16 17 17 18 7 7 9 10 19 10 14 10 15 13 14 25 26 11 12 16 20 17 21 14 15 22 18 23 18 24 1.9614 1.2937 1.3155 1.4165 1.378 1.0251 1.3586 1.3744 1.3977 1.345 1.4411 1.3584 1.0282 1.0189 1.4229 1.4202 1.408 1.0969 1.4103 1.0905 1.4466 1.4225 1.0938 1.4111 1.0934 1.4095 1.0937 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0005|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 9 9 10 10 10 2 2 3 14 14 25 4 4 11 4 4 5 9 9 16 9 9 17 7 7 14 5 5 8 6 6 13 11 11 18 12 12 18 1 1 16 4 4 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 10 19 19 14 15 3 13 13 25 26 26 11 12 12 5 6 6 16 20 20 17 21 21 14 15 15 8 13 13 13 22 22 18 23 23 18 24 24 16 17 17 131.8464 116.8602 111.293 117.6661 115.4759 122.2885 119.0675 118.6439 117.5913 118.6384 123.7703 116.8691 123.7232 119.4075 121.5853 111.9768 126.4379 120.7184 120.136 119.1455 119.8533 119.1283 121.0183 123.4546 119.1706 117.3749 117.1859 119.8526 122.9615 123.1925 117.7889 119.0186 119.1102 120.1714 120.7184 119.9636 119.6975 120.3389 119.4524 119.6005 120.9471 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 10 10 19 19 9 9 19 19 14 14 10 10 15 15 10 10 2 2 3 3 25 25 26 26 4 4 12 12 4 4 11 11 9 9 20 20 9 9 21 21 7 7 15 15 7 7 14 14 11 11 23 23 12 12 24 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 9 9 9 9 10 10 10 10 10 10 14 14 10 10 15 15 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 11 12 11 12 5 6 5 6 4 6 8 13 4 5 13 22 14 15 14 15 5 13 5 13 16 20 16 20 17 21 17 21 18 23 18 23 18 24 18 24 5 8 5 8 6 22 6 22 1 17 1 17 1 16 1 -179.1157 1.0594 0.648 -179.1768 -0.2399 179.7202 -180.0137 -0.0536 179.8155 -0.1386 -179.9653 0.0431 -179.8346 0.1232 -0.0131 179.9752 179.9318 -0.0608 -0.026 179.9815 179.9902 -0.0184 0.0652 -179.9435 -179.7979 0.1515 0.0349 -180.0157 179.8142 -0.2842 -0.0065 179.8951 -0.0455 -179.9952 -179.9954 0.0549 -0.0105 -180.0356 -179.9103 0.0647 -179.9412 0.0677 0.0515 -179.9396 179.9259 -0.0623 -0.0672 179.9446 180.0501 0.0283 -0.0005 179.9777 -180.0223 -0.0004 0.0029 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.0432999999998 AuxInfo=1/0/N:16,17,11,12,15,18,9,13,14,10,1,8,6,4,5,7,2,3/E:(1,2)(3,4)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,15.2,17.1,18.1/rA:26BrO1O1NN2N2NNC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s2s3;;s4;s4s5s6;s9;s9;s7;s5s8s13;s6s13;s11;s12;s1s16s17;s4;s11;s12;s15;s16;s17;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.772075 0.000000 11.072452 2.161539 0.000000 6.119083 6.183147 6.290544 0.000000 7.051630 4.737918 4.195568 2.410145 0.000000 8.399032 4.045517 4.706730 2.336321 2.464496 0.000000 10.833420 1.219600 1.232099 5.564676 3.788668 3.706275 0.000000 8.576443 4.194724 2.651783 4.741520 2.332056 4.172723 2.980481 0.000000 4.688066 7.379941 7.175824 1.433855 3.001369 3.726618 6.623062 5.196112 0.000000 7.105583 4.862185 4.915358 1.381644 1.366090 1.419873 4.189423 3.575076 2.531121 0.000000 4.168257 8.562444 8.501912 2.413798 4.365737 4.704521 7.886294 6.570253 1.413455 3.724535 0.000000 4.174095 7.628092 7.029933 2.501044 2.925080 4.469111 6.704353 4.712777 1.403357 3.086093 2.444321 0.000000 9.497593 2.282095 2.287700 4.132984 2.455937 2.423516 1.434650 2.463435 5.198380 2.755619 6.455036 5.356781 0.000000 8.338026 3.611052 2.808766 3.651259 1.390590 2.813511 2.529993 1.360413 4.387592 2.358226 5.738545 4.247223 1.436376 0.000000 9.448207 2.717203 3.577964 3.550855 2.799635 1.328317 2.470637 3.722720 4.857860 2.346413 5.943778 5.376411 1.429780 2.446663 0.000000 2.864231 9.780200 9.525753 3.702065 5.339017 6.027300 9.020575 7.371036 2.427093 4.932310 1.393275 2.813981 7.601662 6.723758 7.224707 0.000000 2.864450 8.979144 8.245802 3.759904 4.248211 5.848037 8.013979 5.784601 2.419643 4.472888 2.807012 1.397523 6.699790 5.512391 6.769589 2.434939 0.000000 1.906605 9.953731 9.401601 4.212841 5.279075 6.496167 9.065224 7.023520 2.781462 5.221149 2.411498 2.416067 7.694998 6.616840 7.567140 1.399146 1.395845 0.000000 6.594565 6.451783 6.871491 1.032919 3.302487 2.411658 6.009132 5.602198 2.106501 2.051087 2.548193 3.380818 4.618367 4.408847 3.736913 3.932973 4.516087 4.722368 0.000000 5.012929 8.652072 8.849581 2.624467 4.874393 4.666056 8.109946 7.159817 2.183355 3.974535 1.089523 3.435366 6.690494 6.184268 5.966188 2.148951 3.896502 3.397183 2.320582 0.000000 5.020289 6.932158 6.142810 2.775729 2.265320 4.243685 5.931895 3.747188 2.180538 2.850384 3.442805 1.094178 4.665721 3.438116 4.925226 3.908092 2.156209 3.404125 3.771894 4.350983 0.000000 10.447333 2.407999 3.911275 4.424318 3.906641 2.088573 2.686160 4.643143 5.799889 3.353641 6.782916 6.421710 2.194794 3.455031 1.107040 8.111869 7.815975 8.552061 4.408595 6.671570 6.010428 0.000000 2.979172 10.700292 10.538920 4.569453 6.366182 6.853482 9.990147 8.430771 3.418753 5.861651 2.156397 3.906432 8.565511 7.748417 8.095244 1.092454 3.425333 2.170692 4.617699 2.471706 5.000529 8.924112 0.000000 2.981428 9.367823 8.402945 4.651744 4.682539 6.570391 8.324552 5.827706 3.408786 5.163893 3.899593 2.156771 7.100710 5.802865 7.361487 3.426134 1.092581 2.168085 5.483829 4.989078 2.472210 8.440331 4.329495 0.000000 9.566757 3.869771 1.956114 5.668449 3.279599 4.803419 2.673716 1.026006 6.202728 4.426698 7.574446 5.736384 2.692926 2.079417 4.098847 8.394067 6.789668 8.041052 6.475858 8.129492 4.757427 4.855916 9.450737 6.781865 0.000000 7.901126 5.204512 3.604139 4.838403 2.517373 4.745370 3.991343 1.011126 5.007102 3.876676 6.358856 4.282918 3.377343 2.070499 4.517101 6.990224 5.182151 6.476423 5.791980 7.072482 3.281849 5.507795 8.061096 5.083853 1.750530 0.000000 1.1858099 0.0981260 0.0908553 -14.02742 -14.02361 -10.03810 -10.03243 -9.97771 -9.97663 -9.97173 -9.96802 -9.93406 -9.93338 -9.93070 -9.92415 -1.17286 -1.00098 -0.95368 -0.90373 -0.87292 -0.82649 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164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79575 -18.79405 -14.22544 -14.07075 -14.04551 -14.02742 -14.02361 -10.03810 -10.03243 -9.97771 -9.97663 -9.97173 -9.96802 -9.93406 -9.93338 -9.93070 -9.92415 -1.17286 -1.00098 -0.95368 -0.90373 -0.87292 -0.82649 -0.81835 -0.78097 -0.76475 -0.71131 -0.69789 -0.65586 -0.62422 -0.59944 -0.58241 -0.56927 -0.54018 -0.53015 -0.51033 -0.50653 -0.49353 -0.47290 -0.46081 -0.44701 -0.43607 -0.43375 -0.42365 -0.41430 -0.40502 -0.39726 -0.38038 -0.35524 -0.34806 -0.33802 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.21281 0.79055 1.01781 1.29609 1.35820 0.22828 0.46482 0.54798 0.01106 0.02388 0.02040 1.13259 0.85895 0.97997 0.91499 1.16248 1.12826 1.06369 0.31082 0.28738 0.35821 1.13255 0.85901 0.97283 0.91845 1.35003 0.93539 1.07990 0.43998 0.17600 0.38613 1.15911 0.83117 0.82204 0.75294 0.96165 0.99479 1.16429 0.09194 0.17908 0.45937 1.15965 0.83042 0.87560 0.74241 1.01289 1.00718 0.93571 0.15979 0.08226 0.33314 1.15974 0.83034 0.88554 0.74008 0.92915 1.11666 0.88600 -0.06985 0.28112 0.30974 1.15946 0.83056 0.89817 0.55181 1.02549 0.97214 0.99910 0.16512 0.03241 0.29340 1.15908 0.83126 0.82500 0.74820 1.03476 0.95889 1.15891 0.22332 0.17471 0.50122 1.17437 0.81411 0.76555 0.30336 0.83065 0.92450 0.82597 -0.08353 -0.18781 0.16066 1.17443 0.81433 0.78209 0.27560 0.86294 0.87388 0.78733 0.02016 0.19636 0.18893 1.17432 0.81408 0.75050 0.54269 0.91282 0.92929 0.79746 0.08047 0.20052 0.24143 1.17433 0.81405 0.75507 0.52720 0.95342 0.90729 0.77787 0.08166 0.08049 0.22579 1.17415 0.81420 0.75209 0.31487 0.78951 0.92389 0.93420 -0.02950 -0.08390 0.25926 1.17444 0.81407 0.78095 0.22818 0.89799 0.87505 0.76402 0.07119 0.00497 0.17162 1.17444 0.81404 0.77206 0.53478 0.92020 0.94277 0.71518 0.11631 0.16942 0.18650 1.17437 0.81408 0.75617 0.50123 0.94106 0.90471 0.78246 0.07902 -0.01348 0.20648 1.17437 0.81404 0.75482 0.52318 0.90654 0.94243 0.77860 -0.10004 0.16677 0.20996 1.17444 0.81401 0.74681 0.66123 0.81030 0.91394 0.84146 -0.02319 0.05486 0.26214 0.48234 0.17585 0.51674 0.23953 0.50456 0.19649 0.50225 0.21172 0.51303 0.23371 0.51319 0.23640 0.46941 0.15289 0.49122 0.17981 -3.1937 -0.3017 -0.0004 3.2079 -146.9252 -98.8534 -115.0471 -9.2217 1.3171 -2.1592 -26.6500 21.4218 5.2282 -9.2217 1.3171 -2.1592 43.6540 10.5928 8.2706 46.3644 49.4210 -1.6380 76.5078 12.3994 1.0017 8.5343 -11035.2467 -998.2545 -146.4287 -276.0682 70.3800 -295.2059 5.3361 -2.9937 14.9870 -1729.0117 -1658.0254 -225.4907 -30.1131 0.8139 -74.7763 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.0432999999998 AuxInfo=1/0/N:16,17,11,12,15,18,9,13,14,10,1,8,6,4,5,7,2,3/E:(1,2)(3,4)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,15.2,17.1,18.1/rA:26BrO1O1NN2N2NNC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s2s3;;s4;s4s5s6;s9;s9;s7;s5s8s13;s6s13;s11;s12;s1s16s17;s4;s11;s12;s15;s16;s17;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.983583 0.000000 11.300314 2.285255 0.000000 6.196961 6.214590 6.330376 0.000000 7.217284 4.799555 4.240992 2.388661 0.000000 8.466349 4.109716 4.803052 2.300800 2.460680 0.000000 10.995864 1.293685 1.315510 5.538480 3.780163 3.724094 0.000000 8.791020 4.270194 2.663080 4.720611 2.332471 4.186109 2.980800 0.000000 4.782616 7.443169 7.255472 1.416498 3.036274 3.691650 6.634538 5.240123 0.000000 7.231671 4.898190 4.961324 1.377958 1.358613 1.397656 4.165961 3.565300 2.551385 0.000000 4.242398 8.633267 8.617905 2.419254 4.433981 4.663362 7.920143 6.662165 1.422857 3.760803 0.000000 4.251061 7.738916 7.119521 2.501436 2.967781 4.483207 6.747840 4.758157 1.420206 3.128150 2.454781 0.000000 9.640819 2.358343 2.371653 4.100280 2.441536 2.434571 1.441066 2.465052 5.201583 2.725809 6.479184 5.391155 0.000000 8.500397 3.699315 2.869641 3.620445 1.374410 2.828442 2.543196 1.358447 4.405750 2.338561 5.792390 4.276416 1.446621 0.000000 9.550681 2.765171 3.659094 3.524106 2.785748 1.344950 2.469504 3.720050 4.843998 2.319361 5.934021 5.404744 1.422493 2.451245 0.000000 2.925683 9.891035 9.680869 3.723112 5.440932 6.011310 9.094171 7.510175 2.460398 4.992931 1.407963 2.839543 7.661920 6.814939 7.243501 0.000000 2.926549 9.120271 8.373957 3.771811 4.326364 5.870241 8.092764 5.884743 2.449499 4.531806 2.820931 1.410321 6.765179 5.581337 6.815008 2.454251 0.000000 1.961352 10.095413 9.560962 4.235845 5.384027 6.506988 9.157670 7.165361 2.821268 5.290687 2.430325 2.441593 7.772159 6.713385 7.609498 1.411057 1.409505 0.000000 6.681164 6.405010 6.857702 1.025066 3.243893 2.298679 5.917985 5.539581 2.090288 1.993838 2.547558 3.392720 4.522916 4.331992 3.640356 3.953112 4.539727 4.752281 0.000000 5.091038 8.694816 8.961246 2.632642 4.938305 4.601174 8.128380 7.250069 2.189679 4.001475 1.096855 3.451288 6.700894 6.234239 5.935685 2.165576 3.917767 3.421884 2.309201 0.000000 5.108819 7.030623 6.191731 2.746699 2.246503 4.253652 5.950500 3.730263 2.171115 2.857592 3.438863 1.090450 4.674265 3.418549 4.941604 3.929912 2.182446 3.436409 3.756516 4.347655 0.000000 10.525695 2.421482 3.981484 4.391166 3.879531 2.092117 2.672572 4.625542 5.769026 3.316999 6.747854 6.438372 2.174713 3.446416 1.093788 8.102885 7.845866 8.571776 4.306483 6.610627 6.021913 0.000000 3.032807 10.804695 10.704601 4.592323 6.473896 6.827171 10.065593 8.585067 3.450781 5.921180 2.173782 3.932945 8.626576 7.847597 8.106966 1.093402 3.446360 2.182394 4.638075 2.491728 5.023306 8.903694 0.000000 3.028069 9.532636 8.535435 4.665947 4.760390 6.610683 8.420152 5.930373 3.439667 5.227138 3.914658 2.171091 7.180604 5.876997 7.424308 3.444334 1.093731 2.177232 5.511843 5.011487 2.514149 8.490957 4.349409 0.000000 9.802650 3.878164 1.888096 5.621764 3.258462 4.772678 2.611049 1.028175 6.233096 4.382146 7.651897 5.786188 2.639125 2.048496 4.040796 8.530058 6.904095 8.192344 6.375788 8.196680 4.756572 4.778679 9.601442 6.911874 0.000000 8.107511 5.286215 3.622604 4.792440 2.496417 4.737113 3.998596 1.018923 5.031349 3.848321 6.440190 4.293940 3.373585 2.051920 4.503159 7.122408 5.259094 6.606894 5.715701 7.157109 3.210709 5.481989 8.213575 5.159143 1.805556 0.000000 1.2079933 0.0951290 0.0881852 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= 190 190 190 190 190 MxSgAt= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 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= 7626 NPrTT= 39447 LenC2= 6655 LenP2D= 22073. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 197 RedAO= T EigKep= 6.80D-04 NBF= 197 NBsUse= 197 1.00D-06 EigRej= -1.00D+00 NBFU= 197 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= 190 190 190 190 190 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -822.006924595047 -822.133575131634 -0.126650536586 -822.301365838489 -0.167790706856 -821.537103405899 0.764262432590 -822.277238385878 -0.740134979978 -822.365872070966 -0.088633685088 -822.366538408002 -0.000666337036 -822.367020211809 -0.000481803807 -822.367035059545 -0.000014847736 -822.367041246921 -0.000006187376 -822.367042432046 -0.000001185125 -822.367042499797 -0.000000067751 -822.367042513388 -0.000000013591 -822.367042514575 -0.000000001187 -822.367042514586 -0.000000000011 -822.367042514607 -0.000000000022 -822.367042515 16 8.104834545391e+02 -4.262100822226e+03 1.455074968581e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=194211746. IVT= 137393 IEndB= 137393 NGot= 939524096 MDV= 749193448 LenX= 749193448 LenY= 749154198 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= 19503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.25648484e+00 -1.18704775e-01 -1.44374690e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 35 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.018818584 -0.008847302 -0.000457582 0.068355202 0.074085228 0.001246701 0.023402921 -0.096532911 -0.003736938 -0.002927000 -0.008839552 -0.000598476 0.003689056 0.005240361 0.001008285 -0.027367874 0.003822394 0.000383539 -0.069537309 0.017119222 0.002005382 0.008295598 -0.007213092 -0.000587940 0.015927882 0.017358820 -0.000721661 0.020082324 0.006851883 0.000432063 0.003342357 0.000726192 0.000798502 0.008999006 -0.010315048 0.004242435 -0.018807409 0.010910268 0.000586992 -0.010189359 -0.000192934 0.000073335 0.013760894 -0.006116671 -0.000431605 -0.009476928 0.007174552 -0.002540902 0.000049977 -0.008495411 0.001826267 0.001635002 0.001212382 -0.000303412 0.006166815 -0.008267311 -0.000682243 0.001387439 0.004120114 -0.000971022 -0.000659971 0.004256491 -0.002182675 -0.005434764 -0.006034257 -0.000122640 -0.001105658 -0.000080451 -0.000143171 -0.000775871 -0.000597920 0.000352223 0.000221851 0.007603558 0.000427024 -0.010215595 0.001051395 0.000097523 0.096532911 0.019367914 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -822.386733954261 -822.386833840509 -0.000099886248 -822.386822658024 0.000011182485 -822.386834595831 -0.000011937807 -822.386835300252 -0.000000704421 -822.386835433019 -0.000000132767 -822.386835454476 -0.000000021457 -822.386835455581 -0.000000001105 -822.386835455666 -0.000000000085 -822.386835455683 -0.000000000017 -822.386835455678 0.000000000005 -822.386835456 11 8.098961173298e+02 -4.242118216129e+03 1.445405127006e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=194211746. IVT= 137393 IEndB= 137393 NGot= 939524096 MDV= 749193448 LenX= 749193448 LenY= 749154198 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= 19503 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 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 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 V V V V V V V V V V V V V V V V V V V V V -18.800015 -18.798892 -14.214846 -14.074170 -14.049824 -14.031759 -14.031709 -10.041079 -10.036498 -9.983893 -9.983401 -9.982187 -9.974959 -9.939414 -9.938990 -9.936166 -9.928196 -1.106012 -0.965293 -0.950001 -0.911308 -0.879013 -0.834005 -0.812976 -0.781572 -0.759404 -0.709623 -0.702472 -0.658394 -0.631478 -0.605841 -0.585344 -0.575254 -0.542562 -0.531398 -0.510745 -0.495130 -0.474501 -0.473780 -0.464283 -0.447987 -0.435608 -0.432442 -0.427530 -0.415985 -0.405752 -0.401323 -0.383925 -0.356805 -0.348561 -0.338429 -0.330966 -0.296873 -0.296250 -0.268429 -0.264201 -0.261406 -0.259665 -0.255437 -0.244887 -0.242365 -0.232659 -0.210881 -0.138777 -0.083697 -0.072133 -0.065407 -0.055547 -0.033835 0.034572 0.041583 0.045539 0.049337 0.053126 0.060022 0.061160 0.081620 0.082770 0.101496 0.113886 0.122293 0.128682 0.133879 0.145931 0.153312 0.156148 0.170128 0.191785 0.197060 0.214858 0.217174 0.217347 0.225672 0.236201 0.251771 0.261563 0.272172 0.278902 0.283578 0.292739 0.298676 0.307658 0.313789 0.323140 0.328162 0.336354 0.344723 0.346066 0.349516 0.351216 0.363359 0.366698 0.371454 0.381374 0.381669 0.386582 0.395538 0.401121 0.408529 0.413681 0.416416 0.423014 0.453390 0.463653 0.465618 0.475267 0.497292 0.516308 0.521655 0.533690 0.537649 0.540853 0.567115 0.567509 0.590196 0.590488 0.594353 0.623764 0.640428 0.642765 0.672909 0.672967 0.685348 0.703429 0.718088 0.727632 0.735541 0.757351 0.769981 0.806723 0.821938 0.829314 0.859278 0.883758 0.896043 0.911308 0.929779 0.931133 0.956962 0.988687 0.998311 1.006174 1.035350 1.043278 1.057697 1.111027 1.163026 1.203269 1.234042 1.264778 1.307850 1.345835 1.361748 1.389387 1.444452 1.467733 1.502099 1.551779 1.728772 7.474876 22.247527 22.334054 22.415542 22.509043 22.541548 22.547447 22.599834 22.625714 22.667680 22.749092 31.343121 31.445909 31.449098 31.508505 31.531860 41.450420 41.547564 29.117278 29.117043 22.047204 22.044238 22.044646 22.045606 22.045056 15.957185 15.956765 15.953668 15.956931 15.954153 15.957381 15.954609 15.955184 15.954774 15.954114 2.465133 1.846607 2.756844 1.945358 1.953227 2.099503 1.421362 1.890891 1.082925 1.603157 1.612768 1.931470 1.714245 1.899868 1.574156 1.552880 1.538732 1.472482 1.596328 2.016091 1.923979 1.589217 1.871216 1.381078 2.030797 1.283657 1.545458 1.465882 1.262550 1.512817 1.205464 1.176237 1.272143 1.362104 1.274880 2.013103 1.193732 2.392559 0.805889 1.247544 2.311568 1.148781 2.450092 1.691413 2.047077 1.498958 2.430525 1.848600 1.838949 1.412014 1.431923 1.853230 0.700870 1.431901 0.368948 1.139532 0.623685 2.182868 2.683574 1.731009 1.455362 1.733736 2.226216 2.051094 2.294426 1.379078 1.803645 1.351317 1.386738 2.295278 1.656135 1.034205 1.784935 1.507486 1.314559 1.828901 1.713016 1.732751 1.303254 1.631753 2.110583 1.425482 1.978532 1.328277 1.415431 1.334649 1.796960 2.048052 1.428013 2.187100 1.940387 1.463965 1.876781 2.130114 2.113428 1.510600 1.980305 1.679574 1.957313 1.622225 1.945271 2.590022 1.536309 1.992707 2.549022 1.191633 2.076678 1.580635 1.803117 3.110416 2.695518 2.765110 2.420040 2.097217 2.313816 2.540629 2.099036 2.220270 3.260996 2.404890 2.452768 2.090076 1.966199 2.541978 2.634285 2.168160 2.444110 2.221169 2.117682 2.236766 2.392131 2.574464 2.672476 2.714326 2.717880 2.496273 2.682759 2.734736 2.825928 2.879163 2.765344 2.773678 2.883205 2.873450 2.962177 2.947209 2.825007 2.704217 2.604803 2.576215 2.755669 2.834909 2.731378 3.683221 3.598926 3.131457 3.582210 3.292906 4.024701 3.837432 4.875465 5.346265 3.361318 57.405351 57.409485 57.399332 57.402886 57.405411 57.405368 57.390847 57.387840 57.396167 57.382199 80.066208 80.071340 80.070793 80.072817 80.070301 105.851883 105.839284 8.098961173298D+02 PT1759S 2018-02-12T21:40:21.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Br O O N N N N N C C C C C C C C C C H H H H H H H H 0.028107 -0.197323 -0.250271 -0.416381 -0.139042 -0.068525 0.072345 -0.615355 0.472168 0.023931 -0.443575 -0.297174 0.151224 0.217514 -0.345694 -0.146113 -0.170667 -0.256010 0.341807 0.243725 0.298950 0.286024 0.253265 0.250404 0.377697 0.328970 0.00000 -14.03176 -14.03171 -10.04108 -10.03650 -9.98389 -9.98340 -9.98219 -9.97496 -9.93941 -9.93899 -9.93617 -9.92820 -1.10601 -0.96529 -0.95000 -0.91131 -0.87901 -0.83400 -0.81298 -0.78157 -0.75940 -0.70962 -0.70247 -0.65839 -0.63148 -0.60584 -0.58534 -0.57525 -0.54256 -0.53140 -0.51075 -0.49513 -0.47450 -0.47378 -0.46428 -0.44799 -0.43561 -0.43244 -0.42753 -0.41599 -0.40575 -0.40132 -0.38393 -0.35680 -0.34856 -0.33843 -0.33097 -0.29687 -0.29625 -0.26843 -0.26420 -0.26141 -0.25967 -0.25544 -0.24489 -0.24237 -0.23266 -0.21088 -0.13878 -0.08370 -0.07213 -0.06541 -0.05555 -0.03383 0.03457 0.04158 0.04554 0.04934 0.05313 0.06002 0.06116 0.08162 0.08277 0.10150 0.11389 0.12229 0.12868 0.13388 0.14593 0.15331 0.15615 0.17013 0.19178 0.19706 0.21486 0.21717 0.21735 0.22567 0.23620 0.25177 0.26156 0.27217 0.27890 0.28358 0.29274 0.29868 0.30766 0.31379 0.32314 0.32816 0.33635 0.34472 0.34607 0.34952 0.35122 0.36336 0.36670 0.37145 0.38137 0.38167 0.38658 0.39554 0.40112 0.40853 0.41368 0.41642 0.42301 0.45339 0.46365 0.46562 0.47527 0.49729 0.51631 0.52165 0.53369 0.53765 0.54085 0.56711 0.56751 0.59020 0.59049 0.59435 0.62376 0.64043 0.64277 0.67291 0.67297 0.68535 0.70343 0.71809 0.72763 0.73554 0.75735 0.76998 0.80672 0.82194 0.82931 0.85928 0.88376 0.89604 0.91131 0.92978 0.93113 0.95696 0.98869 0.99831 1.00617 1.03535 1.04328 1.05770 1.11103 1.16303 1.20327 1.23404 1.26478 1.30785 1.34583 1.36175 1.38939 1.44445 1.46773 1.50210 1.55178 1.72877 7.47488 22.24753 22.33405 22.41554 22.50904 22.54155 22.54745 22.59983 22.62571 22.66768 22.74909 31.34312 31.44591 31.44910 31.50851 31.53186 41.45042 41.54756 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 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|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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80001 -18.79889 -14.21485 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5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.21431 0.78510 0.99945 1.30250 1.35659 0.23128 0.48040 0.55586 0.01084 0.02526 0.02070 1.13276 0.85883 0.98995 0.93882 1.13918 1.08644 1.06103 0.33358 0.30133 0.37704 1.13273 0.85890 0.98245 0.94342 1.32764 0.88509 1.08289 0.45628 0.19572 0.40943 1.15910 0.83115 0.82449 0.74233 0.96939 1.00569 1.15687 0.07890 0.18308 0.44983 1.15961 0.83044 0.87487 0.73068 1.02094 1.01101 0.93993 0.14994 0.08173 0.32684 1.15976 0.83031 0.88799 0.74880 0.93264 1.10659 0.88842 -0.05314 0.26586 0.31020 1.15963 0.83051 0.88960 0.64933 0.99415 0.94321 0.97881 0.15417 0.04065 0.31216 1.15910 0.83123 0.82657 0.75618 1.03858 0.95810 1.14875 0.22418 0.17493 0.49187 1.17437 0.81413 0.76493 0.30831 0.83163 0.93196 0.81357 -0.08498 -0.20218 0.19695 1.17439 0.81431 0.78313 0.26067 0.86714 0.88169 0.79454 0.02056 0.18709 0.18652 1.17435 0.81410 0.74945 0.55410 0.90619 0.92858 0.79026 0.07968 0.18224 0.25691 1.17435 0.81406 0.75440 0.54194 0.95346 0.90668 0.76613 0.07789 0.07993 0.23499 1.17418 0.81420 0.75341 0.31514 0.78362 0.92674 0.92473 -0.06014 -0.08071 0.25124 1.17443 0.81405 0.78246 0.21866 0.89936 0.87978 0.76419 0.07906 0.00389 0.17236 1.17444 0.81403 0.77341 0.52836 0.91788 0.94672 0.71382 0.12484 0.16638 0.18627 1.17439 0.81410 0.75670 0.51470 0.93805 0.90838 0.76743 0.06823 -0.01075 0.21774 1.17439 0.81406 0.75522 0.53573 0.90117 0.94892 0.76331 -0.10607 0.15358 0.22482 1.17452 0.81403 0.74732 0.66892 0.78733 0.91270 0.82662 -0.00399 0.04270 0.27053 0.48702 0.17013 0.51384 0.25009 0.50547 0.18766 0.50687 0.19871 0.51186 0.23429 0.51206 0.23888 0.46437 0.15813 0.48657 0.18236 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Br O O N N N N N C C C C C C C C C C H H H H H H H H 0.017717 -0.218951 -0.274552 -0.400829 -0.125980 -0.077415 0.047792 -0.609486 0.451310 0.029972 -0.435847 -0.303824 0.197586 0.211754 -0.346131 -0.148979 -0.165139 -0.240679 0.342855 0.236070 0.306872 0.294419 0.253851 0.249053 0.377495 0.331066 0.00000 -1.35284611e+00 -5.16557979e-02 9.57330251e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4386 -0.1313 0.0243 3.4412 -151.7553 -98.9213 -116.1581 -8.6656 0.8245 -1.2336 -29.4771 23.3569 6.1201 -8.6656 0.8245 -1.2336 30.5858 10.5021 5.3683 45.5511 52.6917 0.4192 80.4991 12.2574 3.1618 2.8320 -11524.3696 -998.8293 -130.2295 -271.5779 30.9208 -277.5521 20.7492 13.8883 36.2215 -1775.3716 -1728.6627 -226.4291 0.3121 10.2591 -68.9274 0 -822.3868355 3.95E-9 1.323E-4 -21.9154678,17.3653115,4.5501563,-6.4426502,0.6129889,-0.9171374 C01 [X(C10H8Br1N5O2)] -1.3528461 -0.0516558 0.0095733 @ -0.000054063 -0.000028434 0.000020899 -0.000059686 0.000054894 0.000011255 -0.000001473 -0.000090874 0.000021516 -0.000108528 -0.000170947 -0.000096884 0.000111028 -0.000010670 -0.000040611 -0.000158543 0.000080744 0.000015383 0.000587291 0.000005959 -0.000059783 0.000086128 -0.000045773 0.000018695 0.000144210 0.000140355 0.000168170 0.000141909 -0.000062925 0.000026626 0.000010617 -0.000046220 0.000109133 0.000087770 -0.000008484 -0.000110544 -0.000808332 0.000144821 -0.000001416 0.000083219 0.000020633 0.000003774 0.000133652 -0.000067202 0.000019978 -0.000027765 0.000064072 -0.000088720 -0.000092202 -0.000013725 -0.000045444 0.000076559 -0.000039872 0.000028419 -0.000004642 0.000026367 -0.000056781 -0.000009384 0.000022813 -0.000009879 -0.000003686 0.000014815 0.000052877 0.000029591 -0.000006455 0.000005401 -0.000001718 -0.000013465 0.000008564 0.000005966 -0.000007745 0.000016250 -0.000114840 0.000041460 -0.000022991 -0.000053078 -0.000004142 0.000006116 302.0432999999998 AuxInfo=1/0/N:16,17,11,12,15,18,9,13,14,10,1,8,6,4,5,7,2,3/E:(1,2)(3,4)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,15.2,17.1,18.1/rA:26BrO1O1NN2N2NNC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s2s3;;s4;s4s5s6;s9;s9;s7;s5s8s13;s6s13;s11;s12;s1s16s17;s4;s11;s12;s15;s16;s17;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000255888 EM64L-G09RevD.01 12-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H8BrN5O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 302.0432999999998 0 1 AuxInfo=1/0/N:16,17,11,12,15,18,9,13,14,10,1,8,6,4,5,7,2,3/E:(1,2)(3,4)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,15.2,17.1,18.1/rA:26BrO1O1NN2N2NNC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s2s3;;s4;s4s5s6;s9;s9;s7;s5s8s13;s6s13;s11;s12;s1s16s17;s4;s11;s12;s15;s16;s17;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21730.inp" -scrdir="/scratch/" chk=000255888-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 000255888 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 79 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 2 2 0 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 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| 0.000709 0.000138 0.047752 0.014406 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.350066e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1164.4300746862 197 459 197 63 63 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.0432999999998 AuxInfo=1/0/N:16,17,11,12,15,18,9,13,14,10,1,8,6,4,5,7,2,3/E:(1,2)(3,4)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,15.2,17.1,18.1/rA:26BrO1O1NN2N2NNC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s2s3;;s4;s4s5s6;s9;s9;s7;s5s8s13;s6s13;s11;s12;s1s16s17;s4;s11;s12;s15;s16;s17;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.983583 0.000000 11.300314 2.285255 0.000000 6.196960 6.214591 6.330377 0.000000 7.217284 4.799555 4.240992 2.388661 0.000000 8.466349 4.109716 4.803052 2.300801 2.460681 0.000000 10.995864 1.293685 1.315509 5.538481 3.780164 3.724094 0.000000 8.791020 4.270194 2.663079 4.720612 2.332471 4.186110 2.980800 0.000000 4.782615 7.443169 7.255472 1.416498 3.036274 3.691651 6.634539 5.240123 0.000000 7.231670 4.898190 4.961324 1.377958 1.358613 1.397657 4.165962 3.565300 2.551385 0.000000 4.242397 8.633268 8.617905 2.419254 4.433981 4.663363 7.920144 6.662166 1.422857 3.760803 0.000000 4.251061 7.738917 7.119521 2.501436 2.967780 4.483207 6.747841 4.758157 1.420205 3.128149 2.454781 0.000000 9.640818 2.358343 2.371653 4.100280 2.441536 2.434570 1.441067 2.465052 5.201583 2.725809 6.479184 5.391154 0.000000 8.500398 3.699314 2.869641 3.620445 1.374410 2.828442 2.543196 1.358448 4.405750 2.338561 5.792391 4.276416 1.446620 0.000000 9.550681 2.765171 3.659094 3.524106 2.785748 1.344950 2.469505 3.720051 4.843999 2.319362 5.934022 5.404744 1.422493 2.451245 0.000000 2.925683 9.891036 9.680869 3.723112 5.440933 6.011311 9.094172 7.510176 2.460398 4.992931 1.407962 2.839544 7.661920 6.814940 7.243502 0.000000 2.926549 9.120272 8.373957 3.771810 4.326364 5.870242 8.092765 5.884743 2.449499 4.531805 2.820931 1.410321 6.765179 5.581337 6.815008 2.454251 0.000000 1.961351 10.095414 9.560962 4.235845 5.384027 6.506989 9.157671 7.165362 2.821268 5.290687 2.430325 2.441593 7.772159 6.713386 7.609499 1.411057 1.409506 0.000000 6.681164 6.405010 6.857702 1.025067 3.243893 2.298679 5.917985 5.539582 2.090289 1.993838 2.547559 3.392720 4.522916 4.331992 3.640355 3.953112 4.539728 4.752282 0.000000 5.091038 8.694817 8.961246 2.632642 4.938305 4.601174 8.128381 7.250070 2.189679 4.001476 1.096855 3.451289 6.700895 6.234240 5.935686 2.165576 3.917767 3.421884 2.309202 0.000000 5.108819 7.030623 6.191731 2.746698 2.246502 4.253652 5.950500 3.730263 2.171115 2.857591 3.438863 1.090450 4.674264 3.418549 4.941603 3.929912 2.182446 3.436409 3.756516 4.347655 0.000000 10.525694 2.421482 3.981484 4.391167 3.879532 2.092117 2.672572 4.625542 5.769027 3.317000 6.747854 6.438371 2.174713 3.446415 1.093787 8.102885 7.845866 8.571777 4.306483 6.610628 6.021912 0.000000 3.032807 10.804696 10.704601 4.592322 6.473895 6.827171 10.065593 8.585067 3.450781 5.921179 2.173781 3.932945 8.626576 7.847597 8.106966 1.093401 3.446360 2.182394 4.638075 2.491727 5.023306 8.903693 0.000000 3.028070 9.532636 8.535434 4.665947 4.760390 6.610684 8.420153 5.930373 3.439667 5.227138 3.914658 2.171092 7.180604 5.876997 7.424308 3.444335 1.093731 2.177233 5.511844 5.011487 2.514150 8.490957 4.349409 0.000000 9.802650 3.878164 1.888096 5.621765 3.258462 4.772678 2.611049 1.028175 6.233096 4.382146 7.651898 5.786188 2.639125 2.048496 4.040796 8.530058 6.904095 8.192344 6.375788 8.196680 4.756572 4.778679 9.601442 6.911874 0.000000 8.107511 5.286216 3.622604 4.792440 2.496417 4.737114 3.998596 1.018923 5.031349 3.848322 6.440191 4.293940 3.373586 2.051921 4.503160 7.122409 5.259094 6.606894 5.715701 7.157110 3.210709 5.481989 8.213575 5.159143 1.805556 0.000000 C10H8BrN5O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.0432999999998 AuxInfo=1/0/N:16,17,11,12,15,18,9,13,14,10,1,8,6,4,5,7,2,3/E:(1,2)(3,4)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,15.2,17.1,18.1/rA:26BrO1O1NN2N2NNC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;;s2s3;;s4;s4s5s6;s9;s9;s7;s5s8s13;s6s13;s11;s12;s1s16s17;s4;s11;s12;s15;s16;s17;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2079933 0.0951290 0.0881852 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= 7626 NPrTT= 39447 LenC2= 6655 LenP2D= 22073. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 197 RedAO= T EigKep= 6.80D-04 NBF= 197 NBsUse= 197 1.00D-06 EigRej= -1.00D+00 NBFU= 197 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= 190 190 190 190 190 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -822.010748320676 -822.133701329846 -0.122953009169 -822.258131845499 -0.124430515653 -820.600562833186 1.657569012312 -822.138010872885 -1.537448039698 -822.381456643469 -0.243445770584 -822.382879039319 -0.001422395851 -822.386537709338 -0.003658670019 -822.386748153341 -0.000210444003 -822.386762054666 -0.000013901325 -822.386763729278 -0.000001674612 -822.386764111735 -0.000000382456 -822.386764166875 -0.000000055140 -822.386764171571 -0.000000004696 -822.386764172147 -0.000000000576 -822.386764172215 -0.000000000068 -822.386764172220 -0.000000000005 -822.386764172 17 8.098962254864e+02 -4.242118181458e+03 1.445405117114e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=194212066. IVT= 137713 IEndB= 137713 NGot= 939524096 MDV= 749193128 LenX= 749193128 LenY= 749153878 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= 19503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523635 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=194082429. 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= 19503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.04D-14 1.23D-09 XBig12= 1.91D+03 3.74D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.04D-14 1.23D-09 XBig12= 5.04D+02 6.51D+00. 78 vectors produced by pass 2 Test12= 1.04D-14 1.23D-09 XBig12= 4.36D+00 4.75D-01. 78 vectors produced by pass 3 Test12= 1.04D-14 1.23D-09 XBig12= 7.47D-03 1.41D-02. 73 vectors produced by pass 4 Test12= 1.04D-14 1.23D-09 XBig12= 2.24D-06 1.63D-04. 20 vectors produced by pass 5 Test12= 1.04D-14 1.23D-09 XBig12= 4.06D-10 2.32D-06. 2 vectors produced by pass 6 Test12= 1.04D-14 1.23D-09 XBig12= 5.52D-14 3.08D-08. 1 vectors produced by pass 7 Test12= 1.04D-14 1.23D-09 XBig12= 1.15D-16 1.47D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 408 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 217.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 417.238 -9.380 175.960 -0.037 -0.243 60.501 827.503 -41.472 457.478 -0.375 -0.561 88.562 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1522.700S 2018-02-12T21:46:48.000+01:00 -18.80001 -18.79890 -14.21485 -14.07418 -14.04981 -14.03175 -14.03171 -10.04108 -10.03649 -9.98390 -9.98340 -9.98219 -9.97496 -9.93941 -9.93899 -9.93616 -9.92819 -1.10601 -0.96529 -0.95000 -0.91131 -0.87901 -0.83400 -0.81297 -0.78157 -0.75940 -0.70962 -0.70247 -0.65840 -0.63148 -0.60584 -0.58534 -0.57525 -0.54256 -0.53139 -0.51074 -0.49513 -0.47450 -0.47378 -0.46428 -0.44798 -0.43561 -0.43244 -0.42753 -0.41599 -0.40575 -0.40132 -0.38393 -0.35681 -0.34856 -0.33843 -0.33097 -0.29687 -0.29625 -0.26843 -0.26418 -0.26141 -0.25967 -0.25543 -0.24489 -0.24237 -0.23266 -0.21088 -0.13878 -0.08370 -0.07213 -0.06541 -0.05555 -0.03384 0.03455 0.04157 0.04550 0.04932 0.05310 0.06002 0.06116 0.08162 0.08278 0.10149 0.11389 0.12229 0.12869 0.13388 0.14593 0.15331 0.15615 0.17013 0.19178 0.19705 0.21487 0.21717 0.21739 0.22572 0.23622 0.25177 0.26151 0.27216 0.27889 0.28357 0.29273 0.29865 0.30767 0.31379 0.32314 0.32816 0.33631 0.34474 0.34607 0.34952 0.35121 0.36335 0.36672 0.37145 0.38138 0.38166 0.38659 0.39547 0.40112 0.40853 0.41368 0.41641 0.42302 0.45339 0.46366 0.46562 0.47525 0.49730 0.51627 0.52161 0.53367 0.53764 0.54086 0.56711 0.56750 0.59018 0.59049 0.59435 0.62379 0.64048 0.64278 0.67289 0.67296 0.68536 0.70342 0.71809 0.72763 0.73555 0.75734 0.76997 0.80670 0.82191 0.82930 0.85926 0.88375 0.89602 0.91131 0.92977 0.93113 0.95696 0.98871 0.99829 1.00620 1.03537 1.04325 1.05767 1.11099 1.16302 1.20325 1.23403 1.26476 1.30786 1.34583 1.36174 1.38938 1.44447 1.46777 1.50212 1.55178 1.72878 7.47493 22.24753 22.33406 22.41554 22.50905 22.54155 22.54745 22.59984 22.62571 22.66768 22.74909 31.34312 31.44592 31.44909 31.50850 31.53186 41.45042 41.54756 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 Br O O N N N N N C C C C C C C C C C H H H H H H H H 0.017721 -0.218949 -0.274573 -0.400973 -0.125969 -0.077464 0.047841 -0.609453 0.451455 0.030083 -0.435849 -0.303855 0.197455 0.211763 -0.346116 -0.149024 -0.165228 -0.240614 0.342879 0.236081 0.306908 0.294443 0.253864 0.249072 0.377462 0.331040 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 16 17 18 Br O O N N N N N C C C C C C C C C C 0.017721 -0.218949 -0.274573 -0.058093 -0.125969 -0.077464 0.047841 0.099048 0.451455 0.030083 -0.199768 0.003053 0.197455 0.211763 -0.051672 0.104840 0.083844 -0.240614 0.00000 -1.35312004e+00 4.42836749e-02 4.68320958e-03 4.17237588e+02 -9.37960225e+00 1.75960109e+02 -3.65422404e-02 -2.43249572e-01 6.05007380e+01 -6.9947 -4.4694 -0.0008 0.0005 0.0006 2.3920 26.6487 42.9888 57.7952 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.6414 42.9886 57.7939 72.6950 89.8472 150.5681 175.0039 181.2593 214.1789 267.5079 272.5096 306.4112 331.7226 341.4529 391.1018 410.8837 447.9413 457.0641 511.2236 526.0392 556.8682 585.7312 618.5097 645.8257 662.2972 685.0640 689.0436 709.1178 727.5273 754.1225 756.5068 777.6528 794.2381 821.7080 846.7100 859.7749 911.5780 948.6339 964.1049 988.0927 991.3155 1061.9212 1083.8570 1096.1049 1120.1958 1187.2555 1199.1958 1218.4831 1253.6755 1289.5048 1298.4307 1328.2974 1357.0230 1369.2220 1397.3538 1406.8131 1470.4977 1497.2478 1513.5025 1534.5719 1557.8786 1588.1282 1602.1048 1608.2687 3127.2638 3164.2900 3170.6125 3173.4404 3196.1411 3399.8057 3511.1040 3634.6650 9.9988 4.1397 10.9434 8.9453 10.8678 6.9393 9.7078 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