Gaussian 09 GINC-KIMIK2158 CBGUSER 000152509 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 258.0271999999998 0 1 AuxInfo=1/0/N:15,14,13,11,10,7,8,12,6,5,9,1,4,3,2/CRV:2.3,3.3,4.3,5.3,9.3,10.3,11.3,14.1/rA:29BrOO1NC3C3CCC3C3C3CC3C3CHHHHHHHHHHHHHH/rB:;;;;s5;s4;s2s7;s2s3s5;s5;s6;s1s6;s10;s11s13;s4;s7;s7;s8;s8;s10;s11;s12;s12;s4;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3969.inp" -scrdir="/scratch/" chk=000152509.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000152509 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 79 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 14.0030740 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 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 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 R28 R29 1 2 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 10 10 11 11 12 12 13 13 14 15 15 15 12 8 9 9 7 15 24 6 9 10 11 12 8 16 17 18 19 13 20 14 21 22 23 14 25 26 27 28 29 1.9444 1.4317 1.3674 1.2369 1.4553 1.4571 1.0196 1.395 1.4566 1.3949 1.3949 1.4941 1.5203 1.0973 1.0974 1.0968 1.0967 1.395 1.0871 1.3949 1.0869 1.093 1.0949 1.3947 1.0861 1.086 1.0944 1.0949 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A42 A43 A44 A45 A46 A47 A48 A49 8 7 7 15 6 6 9 5 5 11 4 4 4 8 8 16 2 2 2 7 7 18 2 2 3 5 5 13 6 6 14 1 1 1 6 6 22 10 10 14 11 11 13 4 4 4 27 27 28 2 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 9 15 24 24 9 10 10 11 12 12 8 16 17 16 17 17 7 18 19 18 19 19 3 5 5 13 20 20 14 21 21 6 22 23 22 23 23 14 25 25 13 26 26 27 28 29 28 29 29 116.7767 110.9938 109.6828 109.424 121.148 119.9919 118.8602 119.9957 121.1059 118.8984 110.6762 110.9349 110.6552 109.223 108.7219 106.5134 108.7471 109.0102 109.0544 110.3743 110.4408 109.1843 124.1653 111.4867 124.3479 120.0032 120.6799 119.3169 120.0081 120.8454 119.1465 109.473 107.6333 106.5775 113.6197 111.731 107.4877 120.0048 120.0008 119.9944 119.9963 120.0022 120.0015 109.425 111.2328 111.5053 107.4797 107.9152 109.1439 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D57 D58 D59 D60 9 9 9 8 8 15 15 15 24 24 24 7 7 7 24 24 24 9 9 10 10 6 6 10 10 6 6 9 9 5 5 12 12 5 5 5 11 11 11 4 4 4 16 16 16 17 17 17 5 5 20 20 6 6 21 21 10 10 25 25 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 13 13 13 13 8 8 8 9 9 7 7 7 7 7 7 15 15 15 15 15 15 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 13 13 13 13 14 14 14 14 14 14 14 14 7 18 19 3 5 8 16 17 8 16 17 27 28 29 27 28 29 11 12 11 12 2 3 2 3 13 20 13 20 14 21 14 21 1 22 23 1 22 23 2 18 19 2 18 19 2 18 19 14 25 14 25 13 26 13 26 11 26 11 26 179.998 -59.6178 59.5066 -0.0028 -179.9475 -178.2259 60.3639 -57.6348 60.7383 -60.6719 -178.6706 179.625 61.024 -61.0652 -59.1868 -177.7879 60.1229 -179.9843 -0.0275 -0.008 179.9488 -90.082 89.9735 89.9414 -90.0031 0.0043 179.9986 179.9811 -0.0245 0.0173 -179.9455 -179.9404 0.0968 90.0489 -30.3027 -152.1303 -89.9938 149.6546 27.827 179.2619 59.7246 -61.1067 -58.323 -177.8604 61.3084 57.5268 -62.0105 177.1582 -0.0099 179.9933 179.9956 -0.0012 -0.023 -179.9852 179.9405 -0.0217 0.0192 179.9815 -179.9839 -0.0217 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 174 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 29 29 29 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= 6903 NPrTT= 34533 LenC2= 6258 LenP2D= 20652. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 179 RedAO= T EigKep= 6.68D-04 NBF= 179 NBsUse= 179 1.00D-06 EigRej= -1.00D+00 NBFU= 179 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00326 0.00446 0.00546 0.00849 0.00892 0.01243 0.01658 0.01978 0.02031 0.02107 0.02137 0.02156 0.02158 0.02160 0.02165 0.02170 0.02286 0.04606 0.05019 0.05462 0.05618 0.05721 0.06080 0.06982 0.07545 0.07626 0.08864 0.10995 0.12047 0.12531 0.13386 0.13784 0.15618 0.15955 0.16000 0.16004 0.16007 0.16016 0.16043 0.16129 0.16640 0.21232 0.21902 0.22004 0.22289 0.22644 0.23134 0.24359 0.24823 0.25389 0.26491 0.28611 0.30335 0.32589 0.33955 0.34014 0.34086 0.34103 0.34228 0.34286 0.34316 0.34461 0.34850 0.35167 0.35179 0.35272 0.35347 0.36261 0.37351 0.38520 0.39174 0.39656 0.43331 0.44264 0.45204 0.46276 0.46968 0.48306 0.50523 0.61751 0.88891 RFO step: Lambda=-1.80782057D-07. 1 2 3 0.00153651 0.00000168 0.00000000 0.00000108 0.00000050 0.00000050 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 R28 R29 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 A42 A43 A44 A45 A46 A47 A48 A49 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 D57 D58 D59 D60 3.90302 2.81652 2.64156 2.37645 2.78707 2.78632 1.94269 2.70858 2.83147 2.68526 2.68251 2.83799 2.89410 2.11237 2.08980 2.08434 2.09158 2.66223 2.06507 2.66369 2.07176 2.07041 2.07644 2.67162 2.06939 2.06986 2.08652 2.08932 2.11146 2.02121 2.00921 1.95628 1.95994 2.12660 2.08556 2.07074 2.06630 2.15821 2.05854 1.90100 1.99184 1.88992 1.91045 1.90274 1.86603 1.85767 1.90908 1.89763 1.94564 1.96201 1.89078 2.12343 1.94687 2.21275 2.11362 2.06729 2.10227 2.12434 2.06852 2.09023 1.92927 1.80077 1.79870 1.98873 1.96179 1.96746 2.08869 2.09372 2.10078 2.08780 2.09473 2.10065 1.91109 1.91016 1.99823 1.87603 1.88703 1.87733 3.11368 -1.06533 0.99628 -0.01022 -3.13512 -2.91779 1.22489 -0.85082 1.09689 -1.04361 -3.11932 -3.12966 1.10127 -1.00755 -0.86294 -2.91519 1.25917 -3.10817 0.05170 0.00751 -3.11580 -2.86358 0.29574 0.30370 -2.82016 -0.01056 3.13446 3.10596 -0.03221 0.00179 -3.12440 3.12616 -0.00003 1.56487 -0.45345 -2.71913 -1.55851 2.70635 0.44067 -3.10138 1.10134 -1.02563 -0.91266 -2.99313 1.16309 1.12291 -0.95756 -3.08453 0.00411 -3.13770 -3.14097 0.00040 -0.00826 3.13769 3.11775 -0.01949 0.00526 -3.14070 -3.13611 0.00111 0.00005 0.00010 -0.00007 -0.00002 -0.00007 -0.00006 -0.00002 0.00006 -0.00002 0.00001 -0.00005 -0.00003 -0.00003 0.00001 -0.00001 -0.00004 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 -0.00005 0.00000 -0.00003 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00004 -0.00004 0.00001 0.00002 0.00006 -0.00008 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00003 0.00000 0.00000 0.00003 -0.00001 0.00001 0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00003 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00005 0.00003 -0.00003 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00002 0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00003 0.00000 0.00001 -0.00003 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00069 0.00035 0.00002 -0.00009 -0.00001 0.00001 -0.00005 -0.00005 -0.00009 0.00004 -0.00002 -0.00010 -0.00010 -0.00003 -0.00003 -0.00001 -0.00005 0.00003 -0.00003 -0.00002 -0.00003 -0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00004 -0.00006 -0.00008 -0.00005 0.00004 0.00004 0.00015 0.00002 -0.00016 0.00006 -0.00015 0.00010 0.00002 -0.00015 0.00009 0.00005 0.00005 -0.00005 -0.00004 -0.00016 -0.00013 0.00014 0.00000 0.00018 0.00006 0.00003 -0.00009 -0.00005 0.00013 -0.00008 -0.00009 0.00010 -0.00001 -0.00018 -0.00004 -0.00024 0.00031 0.00029 -0.00023 -0.00002 0.00007 -0.00006 0.00008 0.00000 -0.00008 0.00004 0.00011 -0.00008 -0.00007 -0.00007 0.00006 0.00040 0.00046 0.00050 -0.00022 0.00012 -0.00066 -0.00063 -0.00053 -0.00072 -0.00069 -0.00059 0.00018 0.00017 0.00006 0.00023 0.00023 0.00012 -0.00063 -0.00105 -0.00030 -0.00072 0.00060 0.00096 0.00027 0.00063 0.00002 -0.00015 0.00034 0.00018 0.00028 0.00036 0.00066 0.00075 0.00023 0.00021 -0.00001 -0.00018 -0.00020 -0.00042 0.00004 0.00017 -0.00016 -0.00011 0.00003 -0.00030 -0.00012 0.00002 -0.00031 0.00031 0.00045 0.00048 0.00062 0.00005 0.00004 -0.00004 -0.00005 -0.00034 -0.00033 -0.00048 -0.00047 0.00021 0.00013 -0.00006 0.00002 -0.00006 -0.00010 0.00002 0.00007 -0.00002 0.00001 -0.00005 -0.00012 -0.00007 0.00006 0.00000 -0.00009 0.00001 -0.00006 0.00002 0.00000 -0.00003 -0.00010 -0.00002 -0.00003 -0.00001 0.00001 0.00002 -0.00002 0.00002 -0.00012 -0.00027 -0.00026 -0.00023 -0.00003 -0.00010 0.00014 0.00005 0.00016 -0.00022 0.00008 0.00000 0.00006 -0.00010 0.00003 -0.00007 -0.00022 0.00003 -0.00014 0.00018 -0.00002 0.00017 0.00015 -0.00009 -0.00005 0.00006 0.00003 -0.00008 0.00000 0.00003 -0.00002 -0.00002 -0.00019 -0.00023 0.00016 0.00009 0.00011 0.00001 0.00004 -0.00005 -0.00001 0.00003 -0.00002 0.00005 0.00001 -0.00006 -0.00002 -0.00003 0.00004 0.00087 0.00097 0.00110 0.00032 0.00010 -0.00253 -0.00246 -0.00241 -0.00170 -0.00164 -0.00159 0.00062 0.00061 0.00058 -0.00022 -0.00024 -0.00026 -0.00007 0.00052 0.00014 0.00073 0.00081 0.00057 0.00061 0.00037 -0.00021 -0.00005 -0.00001 0.00014 0.00004 -0.00001 -0.00051 -0.00056 0.00006 0.00021 -0.00018 0.00064 0.00079 0.00040 -0.00025 -0.00024 -0.00058 -0.00026 -0.00025 -0.00059 -0.00038 -0.00037 -0.00071 0.00010 0.00007 -0.00006 -0.00009 -0.00015 0.00013 -0.00010 0.00018 0.00008 -0.00020 0.00012 -0.00017 0.00090 0.00048 -0.00003 -0.00006 -0.00007 -0.00009 -0.00003 0.00002 -0.00011 0.00005 -0.00007 -0.00022 -0.00017 0.00003 -0.00003 -0.00010 -0.00004 -0.00003 -0.00001 -0.00002 -0.00006 -0.00012 -0.00001 -0.00003 -0.00002 0.00001 0.00001 -0.00005 -0.00004 -0.00019 -0.00032 -0.00022 -0.00018 0.00011 -0.00008 -0.00002 0.00011 0.00001 -0.00012 0.00010 -0.00015 0.00015 -0.00005 0.00008 -0.00013 -0.00027 -0.00013 -0.00027 0.00032 -0.00003 0.00035 0.00020 -0.00006 -0.00015 0.00000 0.00016 -0.00016 -0.00009 0.00013 -0.00004 -0.00020 -0.00023 -0.00047 0.00047 0.00038 -0.00012 0.00000 0.00012 -0.00011 0.00006 0.00003 -0.00010 0.00010 0.00011 -0.00014 -0.00009 -0.00010 0.00011 0.00127 0.00142 0.00161 0.00010 0.00022 -0.00319 -0.00309 -0.00295 -0.00242 -0.00233 -0.00218 0.00080 0.00078 0.00065 0.00001 -0.00001 -0.00014 -0.00070 -0.00052 -0.00016 0.00001 0.00140 0.00153 0.00087 0.00100 -0.00020 -0.00020 0.00033 0.00032 0.00032 0.00035 0.00015 0.00019 0.00029 0.00042 -0.00019 0.00046 0.00059 -0.00002 -0.00021 -0.00007 -0.00073 -0.00037 -0.00022 -0.00089 -0.00050 -0.00036 -0.00102 0.00041 0.00052 0.00042 0.00053 -0.00011 0.00017 -0.00014 0.00013 -0.00026 -0.00053 -0.00037 -0.00065 3.90392 2.81700 2.64153 2.37639 2.78701 2.78623 1.94265 2.70860 2.83136 2.68531 2.68244 2.83776 2.89393 2.11240 2.08977 2.08424 2.09154 2.66220 2.06506 2.66367 2.07169 2.07029 2.07644 2.67160 2.06937 2.06986 2.08652 2.08926 2.11143 2.02101 2.00889 1.95606 1.95976 2.12672 2.08548 2.07072 2.06642 2.15821 2.05842 1.90110 1.99169 1.89007 1.91040 1.90283 1.86591 1.85740 1.90894 1.89736 1.94596 1.96198 1.89113 2.12363 1.94682 2.21260 2.11362 2.06745 2.10211 2.12424 2.06865 2.09019 1.92907 1.80054 1.79823 1.98920 1.96217 1.96734 2.08868 2.09383 2.10067 2.08786 2.09476 2.10055 1.91118 1.91028 1.99809 1.87594 1.88693 1.87743 3.11495 -1.06391 0.99789 -0.01012 -3.13490 -2.92098 1.22180 -0.85376 1.09447 -1.04594 -3.12150 -3.12886 1.10205 -1.00691 -0.86293 -2.91520 1.25903 -3.10887 0.05118 0.00735 -3.11579 -2.86218 0.29727 0.30457 -2.81916 -0.01075 3.13426 3.10628 -0.03189 0.00211 -3.12405 3.12631 0.00016 1.56516 -0.45303 -2.71932 -1.55805 2.70694 0.44065 -3.10159 1.10127 -1.02636 -0.91302 -2.99335 1.16220 1.12241 -0.95792 -3.08555 0.00452 -3.13718 -3.14056 0.00093 -0.00837 3.13786 3.11760 -0.01936 0.00501 -3.14123 -3.13648 0.00047 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000023 0.006140 0.001536 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.744886e-07 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 R28 R29 1 2 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 10 10 11 11 12 12 13 13 14 15 15 15 12 8 9 9 7 15 24 6 9 10 11 12 8 16 17 18 19 13 20 14 21 22 23 14 25 26 27 28 29 2.0654 1.4904 1.3979 1.2576 1.4749 1.4745 1.028 1.4333 1.4983 1.421 1.4195 1.5018 1.5315 1.1178 1.1059 1.103 1.1068 1.4088 1.0928 1.4096 1.0963 1.0956 1.0988 1.4138 1.0951 1.0953 1.1041 1.1056 1.1173 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 A42 A43 A44 A45 A46 A47 A48 A49 8 7 7 15 6 6 9 5 5 11 4 4 4 8 8 16 2 2 2 7 7 18 2 2 3 5 5 13 6 6 14 1 1 1 6 6 22 10 10 14 11 11 13 4 4 4 27 27 28 2 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 9 15 24 24 9 10 10 11 12 12 8 16 17 16 17 17 7 18 19 18 19 19 3 5 5 13 20 20 14 21 21 6 22 23 22 23 23 14 25 25 13 26 26 27 28 29 28 29 29 115.8066 115.1191 112.0868 112.2965 121.8453 119.4941 118.6444 118.3904 123.6561 117.9456 108.9194 114.124 108.2844 109.4608 109.0192 106.9159 106.4365 109.382 108.7262 111.4771 112.4149 108.3339 121.6633 111.5477 126.7811 121.1015 118.447 120.4511 121.7155 118.5176 119.7611 110.5391 103.1766 103.0578 113.9457 112.4021 112.727 119.673 119.9611 120.3659 119.6221 120.0191 120.3584 109.4973 109.4442 114.4899 107.4886 108.1189 107.5629 -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 = 0.0|-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 D51 D52 D53 D54 D55 D56 D57 D58 D59 9 9 9 8 8 15 15 15 24 24 24 7 7 7 24 24 24 9 9 10 10 6 6 10 10 6 6 9 9 5 5 12 12 5 5 5 11 11 11 4 4 4 16 16 16 17 17 17 5 5 20 20 6 6 21 21 10 10 25 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 13 13 13 8 8 8 9 9 7 7 7 7 7 7 15 15 15 15 15 15 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 13 13 13 13 14 14 14 14 14 14 14 7 18 19 3 5 8 16 17 8 16 17 27 28 29 27 28 29 11 12 11 12 2 3 2 3 13 20 13 20 14 21 14 21 1 22 23 1 22 23 2 18 19 2 18 19 2 18 19 14 25 14 25 13 26 13 26 11 26 11 178.4005 -61.0391 57.0828 -0.5854 -179.6294 -167.1769 70.1812 -48.7482 62.8472 -59.7947 -178.7241 -179.3163 63.0982 -57.7286 -49.4426 -167.0281 72.1451 -178.0852 2.9621 0.4305 -178.5223 -164.0713 16.9447 17.4009 -161.5831 -0.6049 179.5913 177.9583 -1.8455 0.1026 -179.015 179.1158 -0.0018 89.6607 -25.9807 -155.7944 -89.2963 155.0622 25.2485 -177.6959 63.102 -58.7643 -52.2913 -171.4934 66.6403 64.3381 -54.8641 -176.7304 0.2356 -179.7768 -179.9646 0.0231 -0.4731 179.7764 178.6337 -1.1167 0.3016 -179.9488 -179.686 -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|-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 0 0 0 258.0271999999998 AuxInfo=1/0/N:15,14,13,11,10,7,8,12,6,5,9,1,4,3,2/CRV:2.3,3.3,4.3,5.3,9.3,10.3,11.3,14.1/rA:29BrOO1NC3C3CCC3C3C3CC3C3CHHHHHHHHHHHHHH/rB:;;;;s5;s4;s2s7;s2s3s5;s5;s6;s1s6;s10;s11s13;s4;s7;s7;s8;s8;s10;s11;s12;s12;s4;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.565002 0.000000 4.607166 2.302001 0.000000 5.922001 3.688434 5.085333 0.000000 3.603810 2.334618 2.384255 6.019678 0.000000 2.819572 3.197742 3.276987 6.755165 1.394978 0.000000 4.761615 2.400031 4.212612 1.455263 4.719645 5.442971 0.000000 4.406346 1.431657 2.718925 2.447777 3.662906 4.500275 1.520336 0.000000 3.782532 1.367365 1.236899 4.823538 1.456601 2.483884 3.675682 2.383943 0.000000 4.781020 3.166865 3.245289 6.722218 1.394942 2.416042 5.407699 4.462280 2.455405 0.000000 3.575388 4.424633 4.542978 7.998478 2.416047 1.394894 6.628853 5.794869 3.758163 2.789633 0.000000 1.944443 3.448846 3.482047 6.541105 2.516274 1.494058 5.369392 4.465656 2.920450 3.793467 2.488414 0.000000 5.262238 4.402493 4.520250 7.970783 2.416159 2.789803 6.600041 5.765525 3.739512 1.394953 2.415818 4.283678 0.000000 4.759787 4.914940 5.048327 8.539794 2.789928 2.416157 7.135181 6.330562 4.246337 2.415942 1.394930 3.775145 1.394668 0.000000 6.620799 4.799734 6.453406 1.457149 7.115201 7.773392 2.400106 3.750082 6.053637 7.755281 8.929658 7.549332 8.914010 9.447663 0.000000 5.220531 2.630594 4.612350 2.112605 4.786076 5.632039 1.097333 2.148053 3.929496 5.207672 6.689014 5.820435 6.335998 6.996956 2.671379 0.000000 4.032179 2.616616 4.602347 2.109238 4.770982 5.230290 1.097444 2.141702 3.916368 5.590493 6.359099 4.988223 6.658604 6.995054 2.645770 1.758727 0.000000 4.244557 2.067715 2.686046 2.708587 3.997725 4.611427 2.162252 1.096756 2.658704 5.020728 5.981001 4.245577 6.302039 6.708094 4.054238 3.063183 2.493346 0.000000 5.392478 2.068235 2.685069 2.720386 3.997417 5.052789 2.163058 1.096712 2.658568 4.564670 6.319480 5.197983 5.936584 6.692742 4.081088 2.497174 3.059041 1.787783 0.000000 5.574679 3.255367 3.299619 6.498319 2.162211 3.405775 5.276751 4.348165 2.674485 1.087102 3.876680 4.675885 2.147725 3.396421 7.541743 4.955728 5.657259 5.043109 4.208512 0.000000 3.628616 5.253697 5.374885 8.699733 3.406673 2.163743 7.349730 6.576382 4.644322 3.876451 1.086904 2.700333 3.394968 2.145708 9.579709 7.478721 6.954712 6.652698 7.191454 4.963442 0.000000 2.502617 3.233778 2.825965 6.076004 2.720418 2.176101 5.057077 3.984466 2.602993 4.089836 3.375886 1.092996 4.836064 4.552259 7.203107 5.651626 4.798192 3.564753 4.652454 4.806679 3.693358 0.000000 2.488847 4.541595 4.348713 7.557564 3.387276 2.154579 6.423328 5.525610 3.929359 4.540190 2.636653 1.094855 4.787699 4.011530 8.545547 6.898497 5.986640 5.220326 6.246669 5.496605 2.433138 1.764241 0.000000 6.647955 3.966685 5.087216 1.019628 6.236090 7.131603 2.038866 2.657914 4.972533 6.808876 8.384403 7.045657 8.111804 8.818765 2.037429 2.409915 2.953843 3.024752 2.497837 6.433657 9.165827 6.521041 8.084316 0.000000 6.291726 5.211148 5.330706 8.643594 3.400377 3.875894 7.293467 6.519770 4.608226 2.154197 3.400042 5.369749 1.086090 2.153873 9.543517 6.901738 7.426778 7.148996 6.575234 2.470310 4.289492 5.904116 5.852192 8.707906 0.000000 5.534153 5.970495 6.115857 9.561278 3.875960 3.400312 8.140332 7.393370 5.332349 3.400132 2.154144 4.641551 2.153901 1.086032 10.416460 7.956449 7.957647 7.778334 7.760011 4.291368 2.467369 5.488049 4.701047 9.854621 2.480663 0.000000 7.545211 5.718515 7.167628 2.093230 8.051511 8.726659 3.347054 4.538072 6.904711 8.709523 9.925022 8.435568 9.910068 10.465949 1.094370 3.671343 3.648362 4.707319 4.737515 8.451214 10.571604 8.003157 9.412188 2.374770 10.535875 11.451895 0.000000 6.160755 4.959889 6.749594 2.116088 7.201838 7.677449 2.680488 4.077047 6.247514 7.941177 8.787011 7.325943 9.018441 9.402603 1.094943 3.057148 2.454903 4.262182 4.649276 7.868984 9.334116 7.059365 8.263061 2.955665 9.708629 10.336311 1.765330 0.000000 7.017545 4.986118 6.786527 2.119381 7.233978 7.980585 2.684830 4.100904 6.280693 7.693553 9.050099 7.944156 8.798169 9.421575 1.094886 2.487746 3.023808 4.646502 4.320043 7.395169 9.753230 7.696834 8.975527 2.411619 9.325090 10.351567 1.770192 1.784369 0.000000 0.5721356 0.2724575 0.2098404 -9.95085 -9.93320 -9.92848 -9.91996 -9.91935 -9.91658 -9.91639 -9.91578 -9.90887 -1.03538 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0.86613 0.86985 0.88523 0.90493 0.91788 0.92973 0.95721 0.96797 0.98350 0.98934 1.00690 1.01549 1.03570 1.05206 1.07570 1.10312 1.12042 1.12976 1.14991 1.16835 1.20063 1.20973 1.23535 1.27466 1.29054 1.29783 1.47781 1.50996 1.67353 1.76376 6.81562 22.28964 22.49684 22.50186 22.56748 22.56846 22.58424 22.60463 22.62880 22.67383 22.69062 22.80364 31.49437 41.51900 41.53293 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 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0.02169 -0.04082 -0.00520 0.05988 0.00028 -0.00835 -0.00184 0.02908 0.00387 -0.00159 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.21289 0.77139 1.23506 1.25645 1.17255 0.42264 0.44489 0.37828 0.03405 0.02639 0.02524 1.13233 0.85930 0.95088 0.87518 0.99722 1.24496 1.20817 0.12545 0.44450 0.37562 1.13252 0.85916 0.97647 0.85612 1.31479 1.01024 1.05881 0.43058 0.35867 0.21640 1.15935 0.83101 0.83902 0.74019 0.90101 1.05848 1.09553 0.08123 0.22912 0.33347 1.17422 0.81376 0.75952 0.37825 0.89119 0.93134 0.83669 -0.06057 -0.13301 0.12620 1.17433 0.81383 0.75672 0.37380 0.89887 0.88998 0.82556 -0.05045 -0.13521 0.10971 1.17426 0.81420 0.73310 0.61566 0.80816 0.96013 0.89511 0.02099 0.25685 0.11853 1.17433 0.81415 0.74999 0.59454 0.71297 0.98151 0.92770 0.01339 0.17077 0.11601 1.17450 0.81372 0.80274 0.26809 0.89272 0.74954 0.85310 0.08139 0.19080 0.09284 1.17435 0.81399 0.75492 0.53493 0.89986 0.93079 0.80327 0.11309 0.17595 0.17815 1.17435 0.81400 0.75551 0.52352 0.89485 0.93422 0.80421 0.09851 0.15347 0.18613 1.17430 0.81406 0.71365 0.95544 0.90517 0.88364 0.86841 0.27486 0.17317 0.18496 1.17438 0.81412 0.75704 0.50897 0.89087 0.92896 0.80562 0.04696 0.10335 0.20159 1.17438 0.81411 0.75748 0.51237 0.91073 0.91033 0.80377 0.17172 -0.02072 0.20088 1.17423 0.81439 0.73566 0.67310 0.89131 0.94314 0.86920 0.17026 0.22519 0.14515 0.52033 0.28426 0.51692 0.24220 0.51426 0.23895 0.51820 0.27060 0.51885 0.23001 0.51904 0.23335 0.51303 0.17602 0.51303 0.18446 0.51365 0.23694 0.51950 0.23981 0.51974 0.24061 0.51719 0.25082 0.51632 0.25045 0.52001 0.28505 -0.4402 -1.6457 -1.9600 2.5969 -79.5870 -96.3074 -104.5593 -6.7858 -2.4870 6.3938 13.8976 -2.8229 -11.0747 -6.7858 -2.4870 6.3938 -20.6433 -114.4862 5.1803 -12.5261 -46.2966 -36.4736 -11.1487 -16.5754 1.9269 -17.7062 -4183.9076 -1413.0475 -582.8670 -107.2577 0.4657 48.8015 28.8470 21.9713 42.0631 -920.7676 -855.6913 -311.8658 7.0697 5.7249 19.2603 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 0 0 0 258.0271999999998 AuxInfo=1/0/N:15,14,13,11,10,7,8,12,6,5,9,1,4,3,2/CRV:2.3,3.3,4.3,5.3,9.3,10.3,11.3,14.1/rA:29BrOO1NC3C3CCC3C3C3CC3C3CHHHHHHHHHHHHHH/rB:;;;;s5;s4;s2s7;s2s3s5;s5;s6;s1s6;s10;s11s13;s4;s7;s7;s8;s8;s10;s11;s12;s12;s4;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.113935 0.000000 3.871869 2.319695 0.000000 8.173404 3.726598 5.089831 0.000000 3.776503 2.395316 2.466367 6.117043 0.000000 2.949192 3.725489 3.032544 7.399476 1.433321 0.000000 7.174222 2.420453 4.217529 1.474856 4.801521 6.142348 0.000000 5.914122 1.490438 2.720424 2.446505 3.771855 4.988155 1.531489 0.000000 4.029412 1.397853 1.257564 4.881407 1.498349 2.562371 3.721502 2.447318 0.000000 4.947203 2.720855 3.681402 6.262766 1.420976 2.465577 4.829464 4.200873 2.511076 0.000000 3.689904 4.831625 4.434317 8.556998 2.450365 1.419521 7.217061 6.208104 3.841874 2.807905 0.000000 2.065388 4.403350 2.906237 7.804221 2.587611 1.501798 6.722874 5.370229 3.056979 3.869902 2.503703 0.000000 5.416862 4.122970 4.901917 7.606015 2.464146 2.854696 6.152975 5.604825 3.817614 1.408792 2.440404 4.354680 0.000000 4.887997 5.003125 5.206588 8.659127 2.842716 2.470965 7.235321 6.476185 4.339910 2.440366 1.409565 3.818820 1.413761 0.000000 9.370423 4.902114 6.492518 1.474457 7.284351 8.611880 2.489071 3.794602 6.166812 7.242071 9.686927 9.113227 8.505116 9.653499 0.000000 7.655628 2.592263 4.592718 2.184570 4.788277 6.200559 1.117819 2.176161 3.922441 4.546649 7.145478 6.970141 5.788169 6.986114 2.905339 0.000000 7.052466 2.682328 4.637596 2.102750 4.914991 6.226035 1.105873 2.161544 4.004949 4.848160 7.221148 6.862256 6.089886 7.177908 2.650947 1.786573 0.000000 5.486054 2.128170 2.709692 2.743982 4.115148 5.146097 2.190656 1.102985 2.733958 4.766883 6.440428 5.282396 6.147198 6.873461 4.049839 3.103181 2.486298 0.000000 6.296637 2.122658 2.641221 2.725115 4.084448 5.220772 2.205269 1.106819 2.696740 4.611014 6.479794 5.486515 6.006117 6.819845 4.169962 2.590868 3.103264 1.791547 0.000000 5.732059 2.321561 3.915056 5.488408 2.166270 3.447415 4.036953 3.697337 2.683504 1.092788 3.900613 4.748701 2.177002 3.435059 6.362073 3.611632 4.065777 4.421597 4.164371 0.000000 3.682795 5.815941 5.131066 9.525330 3.440151 2.168635 8.219101 7.137909 4.725607 3.904097 1.096327 2.671557 3.433786 2.173241 10.686749 8.196916 8.217344 7.281601 7.373650 4.996767 0.000000 2.549088 4.093968 2.151070 7.213606 2.791126 2.188926 6.270155 4.816620 2.716228 4.188573 3.416622 1.095613 4.937223 4.628497 8.590181 6.584745 6.540138 4.685372 4.780629 4.897962 3.696312 0.000000 2.549255 5.440171 3.869487 8.854409 3.469451 2.172685 7.779162 6.416256 4.078900 4.619530 2.643184 1.098807 4.852858 4.040391 10.180255 7.979717 7.944453 6.347685 6.454765 5.578391 2.380863 1.827006 0.000000 8.518302 4.039500 5.124906 1.028026 6.356584 7.614257 2.090992 2.703092 5.062005 6.562461 8.804614 7.959125 7.921427 8.949951 2.093092 2.518879 2.981079 3.114652 2.546672 5.812327 9.759372 7.274350 8.962861 0.000000 6.448488 4.740976 5.831952 7.954645 3.453061 3.949757 6.493197 6.179393 4.684118 2.173659 3.436114 5.449636 1.095073 2.182468 8.709658 5.988550 6.379303 6.810831 6.612192 2.509522 4.342901 6.017123 5.925531 8.295488 0.000000 5.645555 6.066537 6.285368 9.686311 3.938011 3.458107 8.246513 7.547161 5.435149 3.436034 2.175183 4.678828 2.182595 1.095322 10.632403 7.946845 8.151229 7.953319 7.895149 4.346080 2.501812 5.562571 4.714841 9.988007 2.520926 0.000000 10.115509 5.800872 7.166558 2.116571 8.196089 9.489960 3.426711 4.554073 6.988951 8.242426 10.622375 9.885231 9.534752 10.655112 1.104137 3.878506 3.675073 4.692650 4.769317 7.387398 11.600640 9.281964 10.942979 2.384732 9.769797 11.652883 0.000000 9.200862 5.044921 6.716243 2.117015 7.362386 8.655575 2.775647 4.067932 6.321023 7.300461 9.692280 9.165078 8.517423 9.645260 1.105618 3.334342 2.478230 4.144294 4.678398 6.450910 10.675978 8.724547 10.254830 2.984718 8.709655 10.601556 1.781915 0.000000 9.937152 5.177601 6.976441 2.188223 7.494028 8.882510 2.817759 4.270737 6.510356 7.254096 9.858341 9.534724 8.436837 9.676182 1.117337 2.795698 3.004121 4.751008 4.601265 6.280409 10.900354 9.068235 10.583796 2.600685 8.511285 10.605420 1.798581 1.793424 0.000000 0.6131211 0.1986401 0.1605964 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= 174 174 174 174 174 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 6903 NPrTT= 34533 LenC2= 6168 LenP2D= 20244. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 179 RedAO= T EigKep= 7.46D-04 NBF= 179 NBsUse= 179 1.00D-06 EigRej= -1.00D+00 NBFU= 179 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= 173 173 173 173 173 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -645.016260008483 -644.995912782941 0.020347225541 -645.173913281579 -0.178000498638 -645.154942205701 0.018971075878 -645.278312401250 -0.123370195549 -645.296493529875 -0.018181128625 -645.297062956610 -0.000569426735 -645.297246312350 -0.000183355740 -645.297255581103 -0.000009268754 -645.297256668685 -0.000001087581 -645.297256735224 -0.000000066540 -645.297256752582 -0.000000017358 -645.297256754377 -0.000000001794 -645.297256754448 -0.000000000072 -645.297256754473 -0.000000000024 -645.297256754 15 6.342981844920e+02 -3.368059917593e+03 1.154226783754e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=132807968. IVT= 117953 IEndB= 117953 NGot= 2818572288 MDV= 2688680231 LenX= 2688680231 LenY= 2688647749 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= 16110 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.73196740e-01 -6.47486662e-01 -7.71140150e-01 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 35 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.018622797 0.020670090 -0.017558381 -0.011940338 0.002442619 -0.021663332 0.008109800 -0.007546268 0.026776405 -0.000444907 0.007798515 0.008899371 -0.007598767 -0.005207833 -0.009796287 0.000065962 0.016083203 0.010940662 -0.012084677 0.001172882 -0.000881134 0.023869515 0.001432449 0.009833986 0.003080694 0.001709500 -0.000847910 0.001118880 -0.011063075 -0.002918973 -0.009955042 0.001618721 -0.003097957 -0.013740495 -0.008872501 0.016868095 -0.003993511 -0.009802942 -0.004522545 -0.010674927 0.002785040 -0.005442283 0.010372547 0.001150405 0.003590536 -0.006176419 -0.007360271 -0.011705005 0.001419362 0.005843288 -0.000286889 0.003162260 0.001152874 0.005411815 0.001446516 -0.006057175 0.005790010 0.003908119 -0.004125416 0.000723430 -0.000913047 0.006367393 0.001150071 0.005016341 -0.002117020 0.002213149 -0.003028352 0.002824428 -0.000610515 0.002630106 -0.007297081 0.007578732 -0.002253897 -0.005146112 -0.002693980 -0.005753062 0.000466266 -0.002817867 0.006843016 0.000445932 0.001542942 -0.002260106 0.004993028 -0.001316385 0.001151632 -0.004360941 -0.015159762 0.026776405 0.008513277 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -645.321548985035 -645.321564403763 -0.000015418728 -645.321563605140 0.000000798623 -645.321564647816 -0.000001042676 -645.321564718117 -0.000000070301 -645.321564722640 -0.000000004523 -645.321564723451 -0.000000000811 -645.321564723493 -0.000000000042 -645.321564723510 -0.000000000017 -645.321564724 9 6.332900050375e+02 -3.316558083527e+03 1.129199769606e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=132807968. IVT= 117953 IEndB= 117953 NGot= 2818572288 MDV= 2688680231 LenX= 2688680231 LenY= 2688647749 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= 16110 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 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 -18.810582 -18.765552 -13.989194 -10.036881 -9.956034 -9.947598 -9.943965 -9.942125 -9.929969 -9.928228 -9.925717 -9.925363 -9.925244 -9.917055 -1.012992 -0.934197 -0.827307 -0.804279 -0.744474 -0.719256 -0.697742 -0.687119 -0.628118 -0.609390 -0.582639 -0.561989 -0.544663 -0.515691 -0.483641 -0.452934 -0.445621 -0.435188 -0.428052 -0.413843 -0.407393 -0.393546 -0.391292 -0.386424 -0.376089 -0.367667 -0.359529 -0.344163 -0.333289 -0.329183 -0.327361 -0.323489 -0.319354 -0.304408 -0.261933 -0.247481 -0.245273 -0.235719 -0.230938 -0.225852 -0.174042 -0.101847 -0.073332 -0.025490 -0.008176 0.034562 0.045611 0.055101 0.061737 0.075007 0.094365 0.097924 0.100153 0.110938 0.120267 0.121038 0.128667 0.132377 0.141183 0.150605 0.157767 0.159382 0.168041 0.175025 0.179072 0.184581 0.191859 0.200035 0.214914 0.223447 0.227607 0.242010 0.247290 0.253246 0.259977 0.265063 0.266709 0.277955 0.279569 0.298292 0.313551 0.318491 0.325920 0.328805 0.335421 0.346120 0.347778 0.353946 0.363987 0.364744 0.379512 0.382187 0.394083 0.402328 0.413229 0.417614 0.428637 0.432838 0.448304 0.460388 0.464559 0.481480 0.485876 0.493042 0.511122 0.533168 0.540676 0.557577 0.575964 0.600065 0.605564 0.623756 0.669303 0.698270 0.708473 0.729392 0.742493 0.748185 0.790059 0.822104 0.846890 0.862997 0.890424 0.906354 0.909328 0.929820 0.959477 0.966363 0.979761 0.993842 1.017813 1.025789 1.035328 1.058201 1.067370 1.100799 1.108300 1.121151 1.126816 1.164033 1.174823 1.208790 1.234847 1.266633 1.278198 1.317167 1.460418 1.479207 1.672337 1.754086 6.271182 22.274125 22.484548 22.489669 22.548455 22.557438 22.569805 22.602817 22.617184 22.658530 22.680909 22.765377 31.479136 41.508995 41.553118 29.115613 29.116820 22.050048 15.955947 15.958456 15.956914 15.955183 15.953617 15.958446 15.955648 15.954822 15.954799 15.954691 15.958883 2.479412 2.806469 1.775185 1.486563 1.048014 1.622073 1.215514 1.632297 1.499897 1.530275 1.544505 1.442106 1.434284 1.672945 1.339478 1.138691 1.387928 1.291762 1.408554 1.877705 1.351728 1.359067 1.336021 1.249288 1.090189 1.467719 1.147679 1.477279 1.298654 1.417402 1.188805 1.341235 1.243061 1.978774 2.206157 1.316018 1.087696 1.646927 0.925712 1.436336 1.645711 1.639344 1.466837 1.461111 1.865698 1.882481 0.444552 0.379079 0.669633 1.261382 1.264284 1.162046 1.562580 1.211003 1.222210 1.249493 1.361180 1.209990 1.250844 1.279213 1.312169 1.344985 1.483620 1.330246 1.634489 1.598067 1.263658 1.462909 1.249769 1.645762 1.386504 1.197019 1.392414 1.302936 1.387177 1.604121 1.466276 1.371815 1.281922 1.508722 1.641210 1.381516 1.429871 1.639450 1.960399 1.660685 2.202866 1.812240 1.759249 2.070801 1.651671 1.780093 1.876669 1.899607 1.735546 1.774790 1.840997 1.909594 2.049623 2.069695 2.054354 1.495884 1.821527 1.962254 1.825455 1.717286 1.659665 2.372424 2.202422 2.756325 1.866632 2.711949 2.264228 2.472628 2.454861 2.500957 2.501577 2.405164 2.602699 2.581446 2.754790 3.011591 2.900638 2.917084 2.911457 2.968408 3.050569 2.919853 2.941506 2.984003 2.864964 2.860307 2.553814 2.648564 2.681512 2.556555 2.674541 2.670662 2.753517 2.544675 2.795290 2.770197 3.029109 2.943047 2.845192 2.905297 2.955470 3.433995 5.043993 5.347226 3.025191 57.406250 57.407740 57.402856 57.395408 57.403199 57.402713 57.393677 57.385473 57.393276 57.395329 57.381967 80.073545 105.849088 105.840263 6.332900050375D+02 PT2649.200S Sat Sep 2 09:42:32 2017 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 27 28 29 Br O O N C C C C C C C C C C C H H H H H H H H H H H H H H 0.020159 -0.213611 -0.213757 -0.268408 0.282414 0.342843 -0.396995 -0.255357 0.080561 -0.379306 -0.338780 -0.947648 -0.231838 -0.235051 -0.641635 0.195408 0.240884 0.246793 0.211201 0.251138 0.247605 0.310948 0.302513 0.249410 0.240692 0.239646 0.231997 0.233231 0.194944 0.00000 -9.94760 -9.94397 -9.94212 -9.92997 -9.92823 -9.92572 -9.92536 -9.92524 -9.91706 -1.01299 -0.93420 -0.82731 -0.80428 -0.74447 -0.71926 -0.69774 -0.68712 -0.62812 -0.60939 -0.58264 -0.56199 -0.54466 -0.51569 -0.48364 -0.45293 -0.44562 -0.43519 -0.42805 -0.41384 -0.40739 -0.39355 -0.39129 -0.38642 -0.37609 -0.36767 -0.35953 -0.34416 -0.33329 -0.32918 -0.32736 -0.32349 -0.31935 -0.30441 -0.26193 -0.24748 -0.24527 -0.23572 -0.23094 -0.22585 -0.17404 -0.10185 -0.07333 -0.02549 -0.00818 0.03456 0.04561 0.05510 0.06174 0.07501 0.09436 0.09792 0.10015 0.11094 0.12027 0.12104 0.12867 0.13238 0.14118 0.15060 0.15777 0.15938 0.16804 0.17503 0.17907 0.18458 0.19186 0.20004 0.21491 0.22345 0.22761 0.24201 0.24729 0.25325 0.25998 0.26506 0.26671 0.27795 0.27957 0.29829 0.31355 0.31849 0.32592 0.32880 0.33542 0.34612 0.34778 0.35395 0.36399 0.36474 0.37951 0.38219 0.39408 0.40233 0.41323 0.41761 0.42864 0.43284 0.44830 0.46039 0.46456 0.48148 0.48588 0.49304 0.51112 0.53317 0.54068 0.55758 0.57596 0.60007 0.60556 0.62376 0.66930 0.69827 0.70847 0.72939 0.74249 0.74818 0.79006 0.82210 0.84689 0.86300 0.89042 0.90635 0.90933 0.92982 0.95948 0.96636 0.97976 0.99384 1.01781 1.02579 1.03533 1.05820 1.06737 1.10080 1.10830 1.12115 1.12682 1.16403 1.17482 1.20879 1.23485 1.26663 1.27820 1.31717 1.46042 1.47921 1.67234 1.75409 6.27118 22.27412 22.48455 22.48967 22.54845 22.55744 22.56980 22.60282 22.61718 22.65853 22.68091 22.76538 31.47914 41.50900 41.55312 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 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 -18.81058 -18.76555 -13.98919 -10.03688 -9.95603 -9.94760 -9.94397 -9.94212 -9.92997 -9.92823 -9.92572 -9.92536 -9.92524 -9.91706 -1.01299 -0.93420 -0.82731 -0.80428 -0.74447 -0.71926 -0.69774 -0.68712 -0.62812 -0.60939 -0.58264 -0.56199 -0.54466 -0.51569 -0.48364 -0.45293 -0.44562 -0.43519 -0.42805 -0.41384 -0.40739 -0.39355 -0.39129 -0.38642 -0.37609 -0.36767 -0.35953 -0.34416 -0.33329 -0.32918 -0.32736 -0.32349 -0.31935 -0.30441 -0.26193 -0.24748 -0.24527 -0.23572 -0.23094 -0.22585 -0.17404 -0.10185 -0.07333 -0.02549 -0.00818 0.03456 0.04561 0.05510 0.06174 0.07501 0.09436 0.09792 0.10015 0.11094 0.12027 0.12104 0.12867 0.13238 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-0.04138 0.19397 0.19163 1.17443 0.81413 0.75925 0.52598 0.93723 0.82167 0.84004 0.11147 0.12228 0.11902 1.17429 0.81445 0.73381 0.68091 0.86784 0.93445 0.87197 0.15487 0.22389 0.16461 0.51157 0.29136 0.51382 0.26213 0.51038 0.23625 0.51238 0.26989 0.51180 0.21458 0.51467 0.24558 0.50095 0.15341 0.51164 0.20519 0.50598 0.23606 0.51495 0.24826 0.51494 0.24845 0.51265 0.26203 0.51273 0.25701 0.51111 0.29547 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 27 28 29 Br O O N C C C C C C C C C C C H H H H H H H H H H H H H H -0.043887 -0.287074 -0.258567 -0.304941 0.105183 0.403471 -0.373120 -0.253292 0.198327 -0.323680 -0.329461 -0.874331 -0.226778 -0.225506 -0.621100 0.197064 0.224049 0.253364 0.217730 0.273625 0.239752 0.345634 0.283177 0.257961 0.236786 0.236611 0.225320 0.230263 0.193421 0.00000 9.77754626e-02 -1.78519373e+00 -6.84010050e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2485 -4.5375 -1.7386 4.8655 -77.4194 -108.1108 -97.8842 -1.6242 -0.8806 -0.7644 17.0521 -13.6394 -3.4127 -1.6242 -0.8806 -0.7644 43.6116 -194.6327 -29.5576 39.3715 -93.4285 -16.6171 9.5250 -64.2746 -24.6794 -14.9214 -4808.1131 -1773.1655 -745.7235 401.3387 216.4648 642.4091 -396.6510 209.4351 -335.6966 -1241.3055 -956.3818 -409.5313 -99.1063 109.0322 195.4138 0 -645.3215647 8.052E-9 3.964E-5 12.6777946,-10.1405289,-2.5372657,-1.2075795,-0.6546852,-0.5683317 C01 [X(C11H14Br1N1O2)] 0.0977755 -1.7851937 -0.6840101 @ 0.000000251 0.000046287 -0.000021110 -0.000141804 -0.000020306 -0.000002342 -0.000023611 -0.000015243 -0.000013939 -0.000004353 -0.000019143 -0.000057367 0.000077821 -0.000021693 0.000046295 -0.000029967 0.000002670 -0.000019391 0.000053992 0.000035979 0.000052319 0.000158958 0.000076435 0.000062462 0.000070543 0.000003158 -0.000060902 -0.000033430 0.000019651 -0.000006119 0.000009149 0.000057904 0.000061779 -0.000001628 -0.000133615 0.000010556 0.000019645 0.000008217 -0.000007324 0.000022287 -0.000019071 0.000008484 -0.000078323 0.000010169 0.000028037 -0.000001232 -0.000004976 -0.000016493 -0.000018392 -0.000015519 0.000003466 -0.000027595 -0.000030011 -0.000006832 -0.000015183 -0.000031468 -0.000028569 -0.000017154 -0.000006398 -0.000011041 0.000008668 -0.000018446 -0.000016114 -0.000043483 0.000035426 -0.000013976 0.000005026 0.000035802 -0.000000146 -0.000009993 0.000021703 -0.000013821 -0.000014938 -0.000003724 0.000016650 0.000003906 0.000005256 -0.000010561 0.000008234 -0.000012035 -0.000012038 0.000020624 -0.000008769 0.000012019 0.000001981 0.000001759 0.000016019 258.0271999999998 AuxInfo=1/0/N:15,14,13,11,10,7,8,12,6,5,9,1,4,3,2/CRV:2.3,3.3,4.3,5.3,9.3,10.3,11.3,14.1/rA:29BrOO1NC3C3CCC3C3C3CC3C3CHHHHHHHHHHHHHH/rB:;;;;s5;s4;s2s7;s2s3s5;s5;s6;s1s6;s10;s11s13;s4;s7;s7;s8;s8;s10;s11;s12;s12;s4;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2154 CBGUSER 000152509 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H14BrNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 258.0271999999998 0 1 AuxInfo=1/0/N:15,14,13,11,10,7,8,12,6,5,9,1,4,3,2/CRV:2.3,3.3,4.3,5.3,9.3,10.3,11.3,14.1/rA:29BrOO1NC3C3CCC3C3C3CC3C3CHHHHHHHHHHHHHH/rB:;;;;s5;s4;s2s7;s2s3s5;s5;s6;s1s6;s10;s11s13;s4;s7;s7;s8;s8;s10;s11;s12;s12;s4;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32187.inp" -scrdir="/scratch/" chk=000152509-Freq.chk nprocshared=12 mem=21GB #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 000152509 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 79 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 14.0030740 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 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 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| 0.000170 0.000052 0.092180 0.031875 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.531500e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 908.7467337494 179 411 179 55 55 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 29 29 29 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 0 0 0 258.0271999999998 AuxInfo=1/0/N:15,14,13,11,10,7,8,12,6,5,9,1,4,3,2/CRV:2.3,3.3,4.3,5.3,9.3,10.3,11.3,14.1/rA:29BrOO1NC3C3CCC3C3C3CC3C3CHHHHHHHHHHHHHH/rB:;;;;s5;s4;s2s7;s2s3s5;s5;s6;s1s6;s10;s11s13;s4;s7;s7;s8;s8;s10;s11;s12;s12;s4;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.113936 0.000000 3.871869 2.319696 0.000000 8.173405 3.726598 5.089831 0.000000 3.776503 2.395316 2.466368 6.117044 0.000000 2.949192 3.725490 3.032544 7.399476 1.433321 0.000000 7.174222 2.420453 4.217529 1.474856 4.801521 6.142349 0.000000 5.914122 1.490437 2.720424 2.446506 3.771855 4.988155 1.531489 0.000000 4.029412 1.397853 1.257564 4.881407 1.498350 2.562372 3.721502 2.447318 0.000000 4.947203 2.720856 3.681402 6.262766 1.420976 2.465577 4.829465 4.200873 2.511077 0.000000 3.689905 4.831625 4.434317 8.556998 2.450364 1.419520 7.217061 6.208103 3.841874 2.807905 0.000000 2.065389 4.403351 2.906237 7.804221 2.587611 1.501798 6.722874 5.370229 3.056979 3.869902 2.503703 0.000000 5.416862 4.122970 4.901917 7.606015 2.464146 2.854696 6.152976 5.604825 3.817614 1.408792 2.440404 4.354679 0.000000 4.887997 5.003126 5.206588 8.659128 2.842716 2.470966 7.235322 6.476185 4.339911 2.440366 1.409565 3.818820 1.413761 0.000000 9.370423 4.902114 6.492517 1.474457 7.284351 8.611880 2.489071 3.794602 6.166812 7.242071 9.686926 9.113227 8.505116 9.653500 0.000000 7.655628 2.592262 4.592717 2.184571 4.788277 6.200559 1.117819 2.176161 3.922441 4.546649 7.145477 6.970140 5.788169 6.986114 2.905340 0.000000 7.052466 2.682328 4.637596 2.102750 4.914991 6.226036 1.105874 2.161544 4.004949 4.848161 7.221148 6.862256 6.089887 7.177909 2.650947 1.786573 0.000000 5.486054 2.128170 2.709692 2.743982 4.115149 5.146098 2.190655 1.102985 2.733959 4.766883 6.440428 5.282397 6.147198 6.873462 4.049838 3.103181 2.486298 0.000000 6.296637 2.122658 2.641220 2.725116 4.084448 5.220772 2.205269 1.106819 2.696739 4.611014 6.479794 5.486514 6.006117 6.819845 4.169962 2.590868 3.103264 1.791548 0.000000 5.732060 2.321561 3.915056 5.488409 2.166270 3.447415 4.036954 3.697337 2.683504 1.092788 3.900612 4.748700 2.177002 3.435059 6.362074 3.611632 4.065778 4.421598 4.164371 0.000000 3.682796 5.815941 5.131066 9.525330 3.440150 2.168634 8.219101 7.137908 4.725607 3.904097 1.096327 2.671557 3.433786 2.173241 10.686749 8.196916 8.217344 7.281601 7.373650 4.996766 0.000000 2.549088 4.093969 2.151070 7.213606 2.791125 2.188926 6.270155 4.816619 2.716228 4.188572 3.416622 1.095612 4.937222 4.628496 8.590181 6.584745 6.540138 4.685373 4.780629 4.897962 3.696311 0.000000 2.549255 5.440171 3.869488 8.854410 3.469452 2.172685 7.779162 6.416256 4.078900 4.619530 2.643184 1.098807 4.852858 4.040391 10.180256 7.979717 7.944454 6.347686 6.454765 5.578391 2.380863 1.827006 0.000000 8.518302 4.039500 5.124906 1.028025 6.356584 7.614257 2.090991 2.703093 5.062004 6.562461 8.804614 7.959125 7.921427 8.949951 2.093091 2.518879 2.981079 3.114652 2.546673 5.812327 9.759372 7.274350 8.962861 0.000000 6.448488 4.740976 5.831952 7.954645 3.453060 3.949757 6.493198 6.179393 4.684118 2.173659 3.436114 5.449636 1.095073 2.182469 8.709657 5.988549 6.379303 6.810831 6.612192 2.509521 4.342901 6.017122 5.925532 8.295488 0.000000 5.645555 6.066537 6.285367 9.686311 3.938010 3.458106 8.246513 7.547160 5.435149 3.436033 2.175183 4.678827 2.182594 1.095321 10.632402 7.946844 8.151229 7.953319 7.895148 4.346079 2.501812 5.562570 4.714841 9.988007 2.520926 0.000000 10.115509 5.800872 7.166558 2.116571 8.196089 9.489960 3.426711 4.554073 6.988951 8.242426 10.622375 9.885231 9.534752 10.655113 1.104137 3.878507 3.675073 4.692649 4.769318 7.387398 11.600639 9.281965 10.942979 2.384732 9.769797 11.652883 0.000000 9.200862 5.044920 6.716243 2.117016 7.362386 8.655575 2.775647 4.067932 6.321023 7.300462 9.692280 9.165079 8.517423 9.645260 1.105618 3.334342 2.478230 4.144294 4.678399 6.450910 10.675978 8.724548 10.254830 2.984718 8.709654 10.601555 1.781916 0.000000 9.937152 5.177601 6.976441 2.188223 7.494028 8.882510 2.817759 4.270737 6.510356 7.254097 9.858341 9.534724 8.436837 9.676182 1.117338 2.795699 3.004120 4.751007 4.601265 6.280409 10.900353 9.068235 10.583796 2.600684 8.511285 10.605420 1.798581 1.793425 0.000000 C11H14BrNO2 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 0 0 0 258.0271999999998 AuxInfo=1/0/N:15,14,13,11,10,7,8,12,6,5,9,1,4,3,2/CRV:2.3,3.3,4.3,5.3,9.3,10.3,11.3,14.1/rA:29BrOO1NC3C3CCC3C3C3CC3C3CHHHHHHHHHHHHHH/rB:;;;;s5;s4;s2s7;s2s3s5;s5;s6;s1s6;s10;s11s13;s4;s7;s7;s8;s8;s10;s11;s12;s12;s4;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6131210 0.1986401 0.1605964 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= 6903 NPrTT= 34533 LenC2= 6168 LenP2D= 20244. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 179 RedAO= T EigKep= 7.46D-04 NBF= 179 NBsUse= 179 1.00D-06 EigRej= -1.00D+00 NBFU= 179 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= 173 173 173 173 173 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -645.061703788441 -645.141872398224 -0.080168609783 -645.177485440641 -0.035613042416 -644.811605519407 0.365879921233 -645.291565517461 -0.479959998054 -645.318544558016 -0.026979040554 -645.321458438980 -0.002913880965 -645.321526388533 -0.000067949553 -645.321540978212 -0.000014589679 -645.321543518982 -0.000002540770 -645.321543537535 -0.000000018552 -645.321543548814 -0.000000011279 -645.321543549717 -0.000000000903 -645.321543549868 -0.000000000151 -645.321543549876 -0.000000000008 -645.321543550 15 6.332900167844e+02 -3.316558156810e+03 1.129199862726e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=132808264. IVT= 118249 IEndB= 118249 NGot= 2818572288 MDV= 2688679935 LenX= 2688679935 LenY= 2688647453 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= 16110 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 2818571815 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=132698774. 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= 16110 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 88 vectors produced by pass 0 Test12= 7.58D-15 1.11D-09 XBig12= 3.51D+02 7.75D+00. AX will form 88 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 7.58D-15 1.11D-09 XBig12= 9.66D+01 1.97D+00. 87 vectors produced by pass 2 Test12= 7.58D-15 1.11D-09 XBig12= 3.61D-01 7.16D-02. 87 vectors produced by pass 3 Test12= 7.58D-15 1.11D-09 XBig12= 1.18D-04 1.18D-03. 54 vectors produced by pass 4 Test12= 7.58D-15 1.11D-09 XBig12= 1.35D-08 1.05D-05. 4 vectors produced by pass 5 Test12= 7.58D-15 1.11D-09 XBig12= 1.27D-12 9.58D-08. 2 vectors produced by pass 6 Test12= 7.58D-15 1.11D-09 XBig12= 5.19D-16 1.65D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 409 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 152.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 187.944 4.657 168.993 -0.476 -8.719 100.815 291.895 -2.132 323.781 0.831 -36.331 184.132 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1157.800S Sat Sep 2 09:44:17 2017 -18.81059 -18.76556 -13.98920 -10.03688 -9.95603 -9.94759 -9.94396 -9.94212 -9.92997 -9.92823 -9.92572 -9.92536 -9.92524 -9.91706 -1.01300 -0.93420 -0.82731 -0.80428 -0.74446 -0.71926 -0.69773 -0.68712 -0.62812 -0.60939 -0.58264 -0.56199 -0.54466 -0.51569 -0.48364 -0.45293 -0.44562 -0.43519 -0.42805 -0.41385 -0.40739 -0.39355 -0.39129 -0.38643 -0.37609 -0.36766 -0.35953 -0.34416 -0.33329 -0.32918 -0.32736 -0.32349 -0.31935 -0.30441 -0.26194 -0.24748 -0.24526 -0.23571 -0.23092 -0.22584 -0.17404 -0.10185 -0.07333 -0.02548 -0.00818 0.03456 0.04576 0.05518 0.06174 0.07502 0.09437 0.09793 0.10016 0.11094 0.12027 0.12104 0.12867 0.13239 0.14120 0.15061 0.15779 0.15939 0.16804 0.17503 0.17908 0.18459 0.19187 0.20005 0.21494 0.22345 0.22761 0.24200 0.24729 0.25324 0.25998 0.26506 0.26672 0.27798 0.27950 0.29830 0.31357 0.31850 0.32592 0.32882 0.33543 0.34613 0.34779 0.35395 0.36399 0.36474 0.37954 0.38214 0.39411 0.40231 0.41324 0.41764 0.42864 0.43285 0.44830 0.46037 0.46457 0.48151 0.48587 0.49305 0.51111 0.53315 0.54072 0.55759 0.57598 0.60006 0.60555 0.62374 0.66928 0.69826 0.70847 0.72938 0.74249 0.74819 0.79006 0.82206 0.84688 0.86299 0.89042 0.90635 0.90932 0.92982 0.95948 0.96636 0.97975 0.99385 1.01782 1.02579 1.03532 1.05822 1.06739 1.10080 1.10832 1.12115 1.12683 1.16404 1.17485 1.20880 1.23482 1.26663 1.27820 1.31718 1.46040 1.47921 1.67235 1.75406 6.27122 22.27412 22.48455 22.48967 22.54846 22.55744 22.56980 22.60282 22.61719 22.65853 22.68091 22.76538 31.47913 41.50899 41.55311 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 27 28 29 Br O O N C C C C C C C C C C C H H H H H H H H H H H H H H -0.043895 -0.287073 -0.258570 -0.304905 0.105196 0.403468 -0.373145 -0.253339 0.198386 -0.323677 -0.329515 -0.874338 -0.226846 -0.225463 -0.621139 0.197088 0.224052 0.253396 0.217727 0.273635 0.239775 0.345634 0.283166 0.257962 0.236815 0.236586 0.225322 0.230272 0.193426 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 N C C C C C C C C C C C -0.043895 -0.287073 -0.258570 -0.046943 0.105196 0.403468 0.047994 0.217784 0.198386 -0.050042 -0.089740 -0.245538 0.009968 0.011124 0.027881 0.00000 -8.25311473e-01 1.71632517e+00 1.92898183e-01 1.87944221e+02 4.65693805e+00 1.68993415e+02 -4.75738300e-01 -8.71922110e+00 1.00815407e+02 -7.1641 -3.6913 -0.0006 -0.0002 0.0001 2.7116 13.5109 29.2192 50.3389 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 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|A|A|A|A|A|A|A|A|A 13.4466 29.1588 50.3331 53.2254 65.0199 82.2198 96.2501 119.8455 177.6247 178.9099 222.7769 235.7634 257.7117 301.2077 373.9024 385.3316 416.7909 426.8778 458.2227 516.5913 561.8578 581.6320 649.3213 658.2410 683.0682 767.0825 783.3614 787.4710 806.8806 829.3572 882.5527 896.4879 918.5018 967.5112 974.3197 1003.0619 1038.5634 1042.7771 1048.3596 1085.4200 1092.5139 1120.6417 1149.4708 1155.1042 1170.6121 1179.8586 1214.4505 1219.9363 1227.2655 1235.4458 1264.8736 1294.2510 1319.5298 1383.3992 1386.6471 1431.5786 1437.5775 1447.2323 1454.2877 1468.6517 1472.1669 1480.7727 1488.3486 1497.3432 1579.5591 1601.4700 1616.1690 2876.8767 2885.1343 3005.6545 3018.9649 3032.8257 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