Gaussian 09 GINC-KIMIK2073 CBGUSER 000186514 EM64L-G09RevD.01 13-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 232.00979999999987 0 1 AuxInfo=1/0/N:7,8,11,13,5,12,4,10,6,9,1,2,3/E:(1,2)/CRV:3.3,4.3,6.3,8.3,10.3,12.1/rA:26BrO1OCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s4;s2s6;s9;s10;s3s10;s3s11;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18323.inp" -scrdir="/scratch/" chk=000186514.chk nprocshared=4 mem=3GB #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 000186514 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 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 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 3 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 10 10 11 11 12 13 6 9 12 13 5 7 8 14 6 15 16 9 17 18 19 20 21 22 23 10 11 12 13 24 25 26 1.9814 1.2127 1.3829 1.4098 1.5473 1.5332 1.5312 1.1219 1.522 1.1142 1.1093 1.5308 1.1147 1.096 1.0952 1.0954 1.0952 1.0992 1.0946 1.47 1.4484 1.3804 1.3661 1.075 1.0718 1.0667 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 5 5 5 7 7 8 4 4 4 6 6 15 1 1 1 5 5 9 4 4 4 18 18 19 4 4 4 21 21 22 2 2 6 9 9 11 10 10 13 3 3 10 3 3 11 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 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 13 13 13 13 7 8 14 8 14 14 6 15 16 15 16 16 5 9 17 9 17 17 18 19 20 19 20 20 21 22 23 22 23 23 6 10 10 11 12 12 13 24 24 10 25 25 11 26 26 106.0971 111.4369 112.0822 106.3134 111.0072 107.9082 107.8247 113.4158 109.2317 108.4562 109.3307 110.7101 105.3759 110.9808 105.0373 105.6225 112.8365 110.61 111.3842 111.0336 112.0783 111.5442 107.1004 107.3955 107.4394 111.2179 111.2352 112.332 107.4506 107.098 107.2502 121.7101 121.8354 116.4509 128.3999 125.1523 106.4405 106.7082 125.3961 127.8824 110.5242 114.442 135.0338 110.2278 112.8222 136.9498 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D61 D62 13 13 12 12 7 7 7 8 8 8 14 14 14 5 5 5 8 8 8 14 14 14 5 5 5 7 7 7 14 14 14 4 4 4 15 15 15 16 16 16 1 1 5 5 17 17 2 2 6 6 9 9 12 12 9 9 11 11 10 10 24 24 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 13 13 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 10 25 11 26 6 15 16 6 15 16 6 15 16 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 1 9 17 1 9 17 1 9 17 2 10 2 10 2 10 11 12 11 12 13 24 13 24 3 25 3 25 3 26 3 26 0.474 -179.5464 -0.2819 179.5798 -67.6538 170.1292 55.7686 57.4394 -64.7776 -179.1383 175.0159 52.7989 -61.5617 -176.5761 63.6919 -56.8284 57.7333 -61.9987 177.481 -60.2159 -179.9478 59.5319 166.3544 46.6198 -73.6165 -68.316 171.9494 51.7131 49.6839 -70.0508 169.713 156.1113 -86.3085 39.2161 -81.7268 35.8535 161.3781 33.9332 151.5134 -82.962 100.5536 -80.1291 -20.4715 158.8458 -145.5766 33.7407 -171.2187 7.6607 9.465 -171.6556 179.3346 0.5759 0.2899 -178.4688 -179.5625 0.4638 -0.4781 179.5482 -0.0043 -179.8176 178.7137 -1.0996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 156 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= 5356 NPrTT= 26632 LenC2= 5075 LenP2D= 17454. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 157 RedAO= T EigKep= 1.55D-03 NBF= 157 NBsUse= 157 1.00D-06 EigRej= -1.00D+00 NBFU= 157 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00238 0.00286 0.00335 0.00411 0.00686 0.01137 0.01590 0.01846 0.01995 0.02152 0.02240 0.02341 0.03284 0.03556 0.03647 0.04156 0.04685 0.04960 0.05032 0.05370 0.05428 0.05529 0.05562 0.05804 0.08371 0.11049 0.12354 0.13106 0.15450 0.15931 0.15994 0.16000 0.16000 0.16002 0.16006 0.16049 0.16091 0.17650 0.17813 0.18201 0.22024 0.23315 0.23753 0.24349 0.24607 0.25065 0.25345 0.27929 0.29182 0.29243 0.29855 0.31437 0.31627 0.32142 0.32634 0.32789 0.33845 0.34139 0.34203 0.34269 0.34287 0.34511 0.35703 0.36692 0.37061 0.37578 0.38697 0.41692 0.44585 0.48222 0.50871 0.79870 RFO step: Lambda=-4.68690886D-07. 1 2 3 0.00184781 0.00000277 0.00000000 0.00000658 0.00000610 0.00000610 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 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 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 D61 D62 3.91615 2.39217 2.62885 2.67756 2.95583 2.92687 2.92460 2.09763 2.89389 2.08853 2.08791 2.91270 2.08120 2.08923 2.09249 2.08993 2.08931 2.08634 2.09301 2.79520 2.75634 2.63326 2.60332 2.05610 2.05144 2.05149 1.86173 1.95794 1.98071 1.82783 1.93995 1.87430 1.87441 1.98782 1.91752 1.88421 1.88482 1.90334 1.88362 1.92311 1.81884 1.77722 2.00661 1.96937 1.94800 1.92885 1.95186 1.94502 1.86778 1.88387 1.88326 1.92602 1.94430 1.94792 1.89375 1.87149 1.87772 2.10486 2.12344 2.05473 2.26349 2.16450 1.85515 1.86757 2.21735 2.19757 1.92428 2.04057 2.31833 1.91604 2.01405 2.35307 0.00377 -3.14085 -0.00450 3.12972 -1.18801 2.97836 0.92836 1.02882 -1.08799 -3.13799 3.06779 0.95098 -1.09902 -3.01889 1.18541 -0.92421 1.02576 -1.05313 3.12044 -1.01975 -3.09863 1.07493 3.00223 0.89747 -1.20183 -1.05473 3.12370 1.02439 0.99072 -1.11404 3.06984 2.72810 -1.50658 0.75476 -1.42019 0.62832 2.88965 0.62241 2.67091 -1.35094 1.73612 -1.42403 -0.37055 2.75248 -2.64234 0.48069 -3.07728 0.07674 0.08308 -3.04608 -3.13197 0.04787 -0.00112 -3.10446 3.12993 -0.00798 -0.00169 -3.13960 0.00347 -3.12873 3.10737 -0.02483 0.00001 -0.00010 -0.00002 0.00003 0.00015 0.00003 -0.00002 -0.00005 -0.00009 -0.00002 0.00002 -0.00006 -0.00005 0.00003 0.00000 0.00004 0.00004 0.00003 0.00001 0.00005 0.00005 0.00000 0.00001 0.00002 0.00003 0.00004 0.00008 0.00005 0.00002 -0.00004 -0.00005 -0.00001 0.00002 0.00007 -0.00003 -0.00002 0.00000 -0.00003 0.00001 0.00000 -0.00008 -0.00001 0.00009 -0.00003 0.00001 0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00004 0.00004 -0.00008 -0.00003 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00005 0.00004 0.00001 -0.00006 0.00003 0.00003 0.00005 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00004 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00003 -0.00002 0.00003 0.00002 0.00003 0.00000 -0.00001 0.00000 0.00001 -0.00004 0.00004 0.00001 -0.00003 0.00005 0.00001 -0.00004 0.00004 0.00002 0.00002 0.00002 0.00002 -0.00003 -0.00004 0.00001 -0.00002 0.00001 -0.00002 0.00003 0.00000 0.00006 0.00003 -0.00004 0.00001 -0.00006 -0.00002 -0.00003 -0.00002 0.00000 0.00001 0.00022 -0.00009 -0.00005 -0.00013 0.00027 -0.00008 -0.00007 0.00012 -0.00001 -0.00001 -0.00002 -0.00025 -0.00002 -0.00011 -0.00016 -0.00012 -0.00012 -0.00008 -0.00014 -0.00017 0.00006 -0.00014 -0.00011 -0.00016 -0.00011 -0.00014 0.00026 0.00015 0.00008 0.00017 0.00000 -0.00022 -0.00021 0.00030 -0.00003 -0.00006 -0.00025 0.00019 -0.00016 0.00007 -0.00028 -0.00018 0.00022 -0.00013 0.00026 0.00006 0.00002 0.00001 -0.00003 -0.00004 -0.00003 0.00007 0.00003 0.00007 -0.00005 -0.00007 -0.00006 -0.00002 -0.00014 0.00027 0.00008 -0.00002 -0.00006 0.00018 0.00006 -0.00023 -0.00012 0.00012 0.00000 -0.00026 0.00012 0.00014 0.00022 0.00010 -0.00004 -0.00002 -0.00089 -0.00074 -0.00051 -0.00069 -0.00055 -0.00031 -0.00080 -0.00066 -0.00042 0.00081 0.00079 0.00080 0.00058 0.00056 0.00057 0.00096 0.00094 0.00096 0.00074 0.00074 0.00074 0.00101 0.00101 0.00101 0.00062 0.00062 0.00062 0.00052 0.00035 0.00078 0.00050 0.00033 0.00075 0.00027 0.00010 0.00053 0.00145 0.00150 0.00144 0.00148 0.00121 0.00126 0.00001 -0.00026 -0.00004 -0.00030 0.00004 -0.00011 0.00027 0.00012 -0.00009 0.00005 -0.00030 -0.00016 -0.00015 -0.00017 0.00001 -0.00001 0.00045 -0.00023 -0.00018 0.00009 0.00019 0.00010 -0.00008 -0.00023 -0.00058 0.00001 0.00008 -0.00029 -0.00005 0.00013 0.00012 0.00019 0.00018 0.00014 0.00010 0.00031 0.00000 0.00017 0.00015 0.00018 0.00014 0.00016 -0.00002 0.00013 0.00018 -0.00060 -0.00005 0.00013 0.00018 -0.00007 -0.00012 -0.00020 0.00075 -0.00026 -0.00010 -0.00042 -0.00067 -0.00039 0.00053 0.00004 0.00069 0.00000 -0.00009 0.00017 -0.00013 -0.00016 0.00020 -0.00002 0.00008 -0.00004 0.00006 0.00011 -0.00018 0.00016 0.00028 -0.00044 -0.00021 0.00014 0.00008 -0.00015 -0.00003 0.00022 0.00000 -0.00003 0.00002 0.00009 -0.00017 0.00008 0.00165 0.00046 -0.00028 -0.00047 -0.00068 -0.00150 -0.00119 -0.00048 -0.00131 -0.00100 -0.00054 -0.00137 -0.00106 0.00302 0.00323 0.00292 0.00271 0.00292 0.00261 0.00244 0.00266 0.00235 -0.00223 -0.00234 -0.00213 -0.00194 -0.00205 -0.00185 -0.00171 -0.00182 -0.00161 0.00136 0.00055 0.00207 0.00169 0.00088 0.00241 0.00185 0.00104 0.00256 -0.00092 -0.00126 -0.00024 -0.00058 -0.00143 -0.00177 -0.00033 -0.00175 0.00001 -0.00141 0.00084 -0.00020 0.00207 0.00102 -0.00117 0.00027 -0.00230 -0.00086 -0.00111 -0.00087 -0.00008 0.00016 0.00067 -0.00032 -0.00023 -0.00004 0.00047 0.00003 -0.00015 -0.00011 -0.00060 0.00000 0.00007 -0.00054 -0.00007 0.00003 -0.00004 0.00007 0.00006 0.00006 -0.00004 0.00014 0.00006 0.00003 0.00004 0.00002 0.00003 0.00002 0.00025 0.00028 0.00026 -0.00043 -0.00005 -0.00009 -0.00003 0.00022 -0.00016 -0.00026 0.00049 -0.00007 -0.00026 -0.00035 -0.00094 -0.00057 0.00073 -0.00009 0.00094 0.00007 -0.00007 0.00018 -0.00015 -0.00021 0.00017 0.00004 0.00011 0.00003 0.00001 0.00004 -0.00024 0.00010 0.00010 -0.00021 -0.00013 0.00013 0.00002 0.00002 0.00003 -0.00001 -0.00012 0.00009 0.00002 -0.00018 -0.00005 0.00022 0.00186 0.00056 -0.00031 -0.00049 -0.00157 -0.00224 -0.00170 -0.00118 -0.00185 -0.00131 -0.00135 -0.00203 -0.00148 0.00383 0.00402 0.00373 0.00328 0.00348 0.00318 0.00340 0.00360 0.00330 -0.00149 -0.00161 -0.00139 -0.00093 -0.00105 -0.00083 -0.00109 -0.00120 -0.00099 0.00188 0.00090 0.00285 0.00219 0.00121 0.00316 0.00212 0.00114 0.00309 0.00053 0.00024 0.00120 0.00091 -0.00023 -0.00052 -0.00032 -0.00200 -0.00003 -0.00171 0.00089 -0.00031 0.00234 0.00114 -0.00126 0.00032 -0.00260 -0.00102 -0.00126 -0.00104 -0.00007 0.00015 3.91682 2.39186 2.62862 2.67752 2.95630 2.92689 2.92445 2.09752 2.89329 2.08853 2.08797 2.91216 2.08113 2.08926 2.09245 2.09000 2.08937 2.08640 2.09296 2.79533 2.75640 2.63328 2.60335 2.05612 2.05146 2.05151 1.86197 1.95823 1.98097 1.82740 1.93989 1.87421 1.87437 1.98804 1.91736 1.88395 1.88532 1.90327 1.88336 1.92275 1.81789 1.77665 2.00734 1.96927 1.94894 1.92892 1.95179 1.94520 1.86762 1.88367 1.88343 1.92607 1.94441 1.94795 1.89376 1.87153 1.87748 2.10497 2.12354 2.05452 2.26336 2.16462 1.85517 1.86760 2.21738 2.19756 1.92416 2.04066 2.31836 1.91586 2.01400 2.35329 0.00563 -3.14029 -0.00482 3.12923 -1.18958 2.97612 0.92666 1.02765 -1.08984 -3.13930 3.06645 0.94896 -1.10050 -3.01507 1.18943 -0.92049 1.02904 -1.04965 3.12362 -1.01635 -3.09503 1.07823 3.00074 0.89587 -1.20322 -1.05566 3.12265 1.02356 0.98963 -1.11525 3.06885 2.72998 -1.50568 0.75761 -1.41800 0.62953 2.89281 0.62453 2.67205 -1.34785 1.73665 -1.42379 -0.36936 2.75339 -2.64257 0.48017 -3.07761 0.07474 0.08305 -3.04779 -3.13108 0.04756 0.00123 -3.10332 3.12868 -0.00765 -0.00429 -3.14063 0.00221 -3.12977 3.10730 -0.02468 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000146 0.000035 0.009672 0.001848 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.159009e-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 1 2 3 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 10 10 11 11 12 13 6 9 12 13 5 7 8 14 6 15 16 9 17 18 19 20 21 22 23 10 11 12 13 24 25 26 2.0723 1.2659 1.3911 1.4169 1.5642 1.5488 1.5476 1.11 1.5314 1.1052 1.1049 1.5413 1.1013 1.1056 1.1073 1.1059 1.1056 1.104 1.1076 1.4792 1.4586 1.3935 1.3776 1.088 1.0856 1.0856 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-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 12 5 5 5 7 7 8 4 4 4 6 6 15 1 1 1 5 5 9 4 4 4 18 18 19 4 4 4 21 21 22 2 2 6 9 9 11 10 10 13 3 3 10 3 3 11 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 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 13 13 13 13 7 8 14 8 14 14 6 15 16 15 16 16 5 9 17 9 17 17 18 19 20 19 20 20 21 22 23 22 23 23 6 10 10 11 12 12 13 24 24 10 25 25 11 26 26 106.669 112.1818 113.4863 104.7268 111.1507 107.3896 107.3955 113.8937 109.8656 107.9574 107.9924 109.0533 107.9233 110.1858 104.2117 101.8272 114.9703 112.8363 111.612 110.515 111.8334 111.4413 107.0157 107.9381 107.9029 110.3531 111.4002 111.6076 108.5038 107.2285 107.5852 120.5999 121.6639 117.7274 129.6883 124.0165 106.2923 107.0042 127.045 125.9114 110.2529 116.916 132.8308 109.781 115.3963 134.8208 -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 = 0.0001|-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 = 0.0|-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 = -0.0001|-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 = -0.0001|-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 D60 D61 13 13 12 12 7 7 7 8 8 8 14 14 14 5 5 5 8 8 8 14 14 14 5 5 5 7 7 7 14 14 14 4 4 4 15 15 15 16 16 16 1 1 5 5 17 17 2 2 6 6 9 9 12 12 9 9 11 11 10 10 24 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 12 12 13 13 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 10 25 11 26 6 15 16 6 15 16 6 15 16 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 1 9 17 1 9 17 1 9 17 2 10 2 10 2 10 11 12 11 12 13 24 13 24 3 25 3 25 3 26 3 0.216 -179.9575 -0.2579 179.3195 -68.0679 170.6477 53.1912 58.9472 -62.3372 -179.7936 175.7716 54.4872 -62.9693 -172.9698 67.9188 -52.9535 58.7716 -60.3398 178.7879 -58.4272 -177.5386 61.5891 172.0154 51.4215 -68.8598 -60.4315 178.9747 58.6934 56.7638 -63.83 175.8886 156.3088 -86.3205 43.2445 -81.3707 36.0 165.565 35.6613 153.032 -77.4031 99.4726 -81.591 -21.2311 157.7053 -151.3951 27.5413 -176.3154 4.3969 4.7602 -174.5275 -179.4488 2.7426 -0.064 -177.8725 179.332 -0.4571 -0.0969 -179.886 0.1987 -179.263 178.0391 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 0 232.00979999999987 AuxInfo=1/0/N:7,8,11,13,5,12,4,10,6,9,1,2,3/E:(1,2)/CRV:3.3,4.3,6.3,8.3,10.3,12.1/rA:26BrO1OCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s4;s2s6;s9;s10;s3s10;s3s11;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.555812 0.000000 5.415041 4.251339 0.000000 4.282973 3.567353 6.531060 0.000000 2.898593 2.816391 6.102071 1.547320 0.000000 1.981376 2.401163 4.791944 2.565623 1.521992 0.000000 4.657407 4.755651 6.945461 1.533161 2.545352 3.135165 0.000000 4.996875 3.175886 5.804611 1.531172 2.553436 3.044926 2.525506 0.000000 2.800543 1.212720 3.686224 3.347671 2.543276 1.530797 4.208412 3.133203 0.000000 3.437787 2.347827 2.270837 4.463627 3.853676 2.551263 5.021508 4.024194 1.470006 0.000000 3.541332 3.703745 2.277176 5.121997 4.543339 3.067517 5.277023 4.877234 2.627508 1.448396 0.000000 4.698347 2.909706 1.382938 5.499131 5.023127 3.859541 6.150475 4.750832 2.530442 1.380420 2.266087 0.000000 4.804003 4.587388 1.409831 6.307675 5.830820 4.387242 6.456031 5.841902 3.693133 2.258685 1.366061 2.231886 0.000000 5.020581 4.209986 7.542220 1.121948 2.151331 3.491999 2.160371 2.157538 4.230660 5.459314 6.203622 6.437253 7.389894 0.000000 3.275612 2.402162 6.295824 2.184377 1.114235 2.163494 3.496533 2.836844 2.620342 4.079101 5.028935 5.074742 6.240100 2.422191 0.000000 2.863177 3.780211 6.958748 2.170608 1.109304 2.177418 2.738656 3.496757 3.454327 4.701467 5.197428 5.950015 6.540924 2.467343 1.768485 0.000000 2.521512 3.246134 4.714133 2.684473 2.180244 1.114715 2.704792 3.123823 2.197796 2.693732 2.762534 4.023091 4.079010 3.746185 3.079990 2.687138 0.000000 5.741187 5.507952 7.543657 2.181307 3.503257 4.136707 1.096031 2.766991 5.044202 5.775961 6.036462 6.786292 7.111673 2.502227 4.334322 3.736961 3.657235 0.000000 4.345887 4.683558 6.208516 2.193666 2.847870 2.864353 1.095156 2.815945 3.903318 4.432019 4.452100 5.579154 5.587693 3.095109 3.888906 3.142939 2.088877 1.762542 0.000000 4.630108 5.373557 7.696086 2.187238 2.785917 3.500174 1.095428 3.487581 4.806177 5.688039 5.841004 6.915548 7.093186 2.505008 3.758483 2.520545 3.132986 1.766107 1.765899 0.000000 6.054256 4.169989 6.570456 2.181252 3.498531 4.106007 2.854366 1.095228 4.197513 4.980575 5.781163 5.580517 6.652714 2.435054 3.754759 4.321783 4.066893 2.658372 3.277890 3.834985 0.000000 5.057641 2.537017 5.676402 2.184462 2.718942 3.215156 3.485267 1.099183 2.903555 3.918935 5.033258 4.468967 5.934737 2.570814 2.562434 3.749192 3.610595 3.810778 3.785613 4.340274 1.769113 0.000000 4.840923 3.133366 4.917566 2.194580 2.942218 2.872216 2.740680 1.094558 2.793649 3.317802 4.031052 4.009290 4.902144 3.088750 3.392929 3.918609 2.691557 3.025075 2.587440 3.776850 1.761388 1.766301 0.000000 3.091170 4.184617 3.321551 4.979080 4.353502 2.879419 4.898136 5.029835 2.996902 2.248861 1.075042 3.301652 2.196673 6.064250 5.013599 4.812088 2.356238 5.717866 4.011049 5.304331 5.938497 5.346307 4.246931 0.000000 5.411409 2.963615 2.070758 5.871194 5.454569 4.496036 6.705455 4.957986 3.018051 2.268947 3.332249 1.071847 3.216676 6.699964 5.312010 6.444410 4.806113 7.279365 6.257799 7.519040 5.708999 4.471451 4.342859 4.352029 0.000000 5.601745 5.653399 2.071721 7.230242 6.791753 5.330417 7.235847 6.780444 4.743061 3.322429 2.265738 3.196194 1.066680 8.330778 7.258595 7.445803 4.913253 7.849630 6.293842 7.842407 7.539925 6.937537 5.795909 2.808286 4.094463 0.000000 0.6604013 0.4484552 0.3256700 -9.96398 -9.93122 -9.92721 -9.91028 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1.05641 1.07254 1.10293 1.11755 1.13116 1.14037 1.15626 1.19308 1.20904 1.27055 1.28047 1.34262 1.37131 1.41388 1.64680 1.73205 7.22133 22.32234 22.44987 22.49155 22.55851 22.59168 22.63613 22.63774 22.66200 22.68333 22.71729 41.44472 41.56133 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 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 -18.85196 -18.76773 -10.00549 -9.97426 -9.96929 -9.96398 -9.93122 -9.92721 -9.91028 -9.90148 -9.88460 -9.87827 -1.04668 -0.99483 -0.78683 -0.76116 -0.73517 -0.70627 -0.66879 -0.62240 -0.62095 -0.57610 -0.54197 -0.52690 -0.49425 -0.47676 -0.43846 -0.43130 -0.41780 -0.41364 -0.40415 -0.39395 -0.38489 -0.37926 -0.36647 -0.35896 -0.34557 -0.33872 -0.33659 -0.31509 -0.29172 -0.28957 -0.28569 -0.27220 -0.25627 -0.24594 -0.23137 -0.21828 -0.10554 -0.04993 -0.03244 0.03103 0.04228 0.05170 0.06206 0.07055 0.08638 0.09693 0.10445 0.10811 0.11597 0.11856 0.12799 0.12973 0.14243 0.14444 0.15450 0.16211 0.17853 0.18930 0.19742 0.20593 0.21127 0.22143 0.22274 0.23750 0.24804 0.25761 0.26846 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5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 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 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 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 C 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 H 1S|2S|15 H 1S|2S|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 1.21432 0.77008 1.36538 1.06387 1.22234 0.54888 0.27027 0.42051 0.02659 0.02348 0.03038 1.13245 0.85918 0.97369 0.85071 1.32778 0.97412 1.10166 0.41235 0.31829 0.21293 1.13241 0.85926 0.96427 0.87295 1.18226 1.19257 1.04539 0.30451 0.44033 0.18891 1.17434 0.81420 0.72621 0.54015 0.89687 0.84518 0.86582 0.13142 0.02594 0.02423 1.17428 0.81415 0.72158 0.63664 0.84594 0.88981 0.93213 0.08798 0.08915 0.19655 1.17447 0.81388 0.72190 0.81390 0.92463 0.79035 0.85248 0.15659 0.23220 0.18769 1.17423 0.81431 0.72660 0.68132 0.91943 0.91064 0.89063 0.22691 0.20301 0.16199 1.17421 0.81430 0.72495 0.69198 0.89660 0.92480 0.90480 0.17220 0.22974 0.19708 1.17453 0.81369 0.79135 0.30189 0.92917 0.70968 0.86602 0.01157 0.14333 0.05953 1.17429 0.81397 0.75430 0.41887 0.91680 0.83718 0.89382 -0.11058 0.25284 -0.22973 1.17431 0.81408 0.75260 0.53390 0.91195 0.80315 0.93713 0.02546 0.23928 0.15961 1.17443 0.81404 0.77364 0.52330 0.77425 0.81284 0.96590 0.07782 0.19564 0.15982 1.17444 0.81410 0.77417 0.47558 0.97432 0.85505 0.72765 0.12270 0.23451 0.05010 0.51201 0.27820 0.50529 0.22928 0.51006 0.26334 0.50886 0.19144 0.51416 0.26222 0.51740 0.28089 0.51528 0.26145 0.51572 0.26081 0.51157 0.23628 0.51683 0.27714 0.51462 0.19916 0.51481 0.18754 0.51852 0.20634 -0.3875 2.5229 -1.4841 2.9526 -81.9173 -91.4732 -87.3870 2.6559 2.7420 -0.1326 5.0085 -4.5474 -0.4612 2.6559 2.7420 -0.1326 -16.9724 41.7479 59.5753 -4.7740 19.0930 7.8242 -26.0591 17.2900 21.2445 4.0328 -2403.7207 -986.6960 -784.4197 -199.1249 144.8972 -184.9484 -116.4029 51.1767 -131.0083 -585.4413 -491.8298 -301.7519 -56.3819 19.2451 -60.6395 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 0 232.00979999999987 AuxInfo=1/0/N:7,8,11,13,5,12,4,10,6,9,1,2,3/E:(1,2)/CRV:3.3,4.3,6.3,8.3,10.3,12.1/rA:26BrO1OCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s4;s2s6;s9;s10;s3s10;s3s11;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.633691 0.000000 5.525043 4.282748 0.000000 4.383762 3.659119 6.615921 0.000000 2.971508 2.883711 6.170514 1.564159 0.000000 2.072338 2.442251 4.847434 2.594632 1.531378 0.000000 4.786137 4.865002 7.046494 1.548831 2.583559 3.191496 0.000000 5.159721 3.305661 5.943968 1.547633 2.602162 3.125958 2.554183 0.000000 2.870306 1.265884 3.702710 3.415940 2.591075 1.541332 4.285840 3.258317 0.000000 3.532565 2.399204 2.284519 4.533491 3.908497 2.585555 5.099772 4.156221 1.479155 0.000000 3.730807 3.780333 2.286180 5.167817 4.612648 3.138781 5.320821 4.963969 2.659131 1.458593 0.000000 4.767970 2.925488 1.391126 5.594417 5.083970 3.897218 6.263773 4.912775 2.536881 1.393459 2.282455 0.000000 4.980273 4.655379 1.416903 6.374307 5.911217 4.466510 6.527125 5.949648 3.728817 2.280476 1.377616 2.252472 0.000000 5.073637 4.288089 7.618684 1.110016 2.135761 3.492149 2.158393 2.157427 4.285438 5.518063 6.238578 6.524106 7.446273 0.000000 3.312345 2.448958 6.344780 2.200670 1.105201 2.147597 3.528774 2.874183 2.654904 4.120907 5.090668 5.114336 6.307862 2.423506 0.000000 2.893157 3.841298 7.001104 2.175541 1.104873 2.161145 2.748313 3.530096 3.479878 4.727987 5.241930 5.984398 6.596564 2.452448 1.787118 0.000000 2.538319 3.302977 4.765795 2.771456 2.206155 1.101322 2.820737 3.283374 2.199787 2.707291 2.773220 4.070212 4.122807 3.801088 3.080987 2.653022 0.000000 5.886316 5.639391 7.702115 2.195760 3.540032 4.214789 1.105573 2.798097 5.154077 5.900090 6.118288 6.956469 7.228420 2.487899 4.362477 3.739220 3.818426 0.000000 4.545435 4.798445 6.299227 2.213740 2.922948 2.962754 1.107297 2.831468 3.986846 4.508899 4.493224 5.684341 5.650972 3.099881 3.946181 3.197383 2.252842 1.779011 0.000000 4.688961 5.454200 7.753208 2.207782 2.798420 3.509523 1.105946 3.524452 4.842689 5.720185 5.846110 6.981941 7.125172 2.522832 3.776576 2.504626 3.168328 1.788453 1.789447 0.000000 6.201995 4.344550 6.709623 2.192671 3.550860 4.170610 2.808649 1.105617 4.330899 5.107264 5.823732 5.763944 6.723172 2.473608 3.835352 4.350295 4.189083 2.598470 3.187668 3.819911 0.000000 5.295508 2.770698 5.922404 2.204766 2.810726 3.375722 3.522658 1.104044 3.146186 4.170652 5.241829 4.739070 6.158735 2.535205 2.643127 3.821902 3.828927 3.820649 3.843678 4.382966 1.793347 0.000000 4.966392 3.153404 4.993060 2.210049 2.950144 2.902522 2.814792 1.107571 2.821449 3.372105 4.056462 4.095018 4.953535 3.096809 3.365085 3.921363 2.835136 3.146142 2.640373 3.841243 1.781708 1.784518 0.000000 3.364016 4.311599 3.336059 5.034259 4.459175 2.997656 4.931135 5.116243 3.070924 2.285493 1.088039 3.337592 2.199992 6.109071 5.119629 4.893377 2.368585 5.776379 4.039787 5.301148 5.955550 5.558541 4.278200 0.000000 5.420332 2.909040 2.116827 5.952187 5.477844 4.495725 6.815688 5.115277 2.990035 2.275296 3.358271 1.085573 3.262911 6.772999 5.305070 6.443608 4.842488 7.453514 6.361549 7.580546 5.923400 4.721765 4.423559 4.395800 0.000000 5.786156 5.740457 2.122625 7.291064 6.874213 5.414356 7.291001 6.884096 4.791561 3.359802 2.277005 3.249125 1.085602 8.382042 7.334345 7.499827 4.951852 7.950134 6.336946 7.856890 7.594380 7.162118 5.851405 2.783316 4.183688 0.000000 0.6241426 0.4327260 0.3123638 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= 155 155 155 155 155 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 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= 5356 NPrTT= 26632 LenC2= 5065 LenP2D= 17356. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 157 RedAO= T EigKep= 1.61D-03 NBF= 157 NBsUse= 157 1.00D-06 EigRej= -1.00D+00 NBFU= 157 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= 155 155 155 155 155 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -551.671115945392 -551.609922053943 0.061193891449 -551.848991630717 -0.239069576774 -551.892537299354 -0.043545668637 -551.943626094196 -0.051088794842 -551.946199417353 -0.002573323157 -551.946606408591 -0.000406991238 -551.946697021928 -0.000090613337 -551.946701237285 -0.000004215357 -551.946701646078 -0.000000408793 -551.946701669419 -0.000000023341 -551.946701674109 -0.000000004690 -551.946701674309 -0.000000000200 -551.946701674380 -0.000000000071 -551.946701674390 -0.000000000010 -551.946701674 15 5.410045406191e+02 -2.816837764474e+03 9.560498195445e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=78989916. IVT= 94433 IEndB= 94433 NGot= 402653184 MDV= 325635346 LenX= 325635346 LenY= 325610256 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= 12403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.52436958e-01 9.92600354e-01 -5.83904657e-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 35 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000010310 -0.017028694 -0.013403929 0.022165316 -0.022201335 0.068790393 -0.002079666 0.000505842 -0.001041625 0.007909537 0.000129266 0.002757710 0.015155712 -0.009242191 0.004481396 0.004496134 0.020009233 0.000796035 0.004289756 0.002598505 -0.000926612 0.001656891 -0.000060154 0.009133419 -0.023065377 0.018561560 -0.056019667 0.001215326 -0.000899151 -0.003486138 0.002919394 0.001713683 0.001976103 -0.005108855 -0.000407718 0.005538400 -0.006322563 0.000621472 0.002947201 -0.006718305 -0.001202086 -0.003166736 -0.003848739 0.002133903 -0.003635516 -0.003388007 0.001754902 -0.001211877 0.000182992 -0.008208465 0.003267739 0.000954542 0.006025088 0.001802493 -0.006828251 0.000764897 -0.002843236 0.004787551 -0.002682720 -0.004538330 0.002256619 0.006631638 0.001059232 0.000128126 -0.001747876 0.002648992 -0.007454389 0.001109017 -0.004143062 0.001763957 0.000424672 -0.009113083 0.003715254 -0.001776333 0.010456508 -0.008772642 0.002473043 -0.012125810 0.068790393 0.012500109 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -551.956394285095 -551.956439248324 -0.000044963230 -551.956437136635 0.000002111689 -551.956439622491 -0.000002485856 -551.956439670634 -0.000000048143 -551.956439680433 -0.000000009799 -551.956439684003 -0.000000003571 -551.956439684055 -0.000000000052 -551.956439684079 -0.000000000024 -551.956439684077 0.000000000002 -551.956439684 10 5.403945762489e+02 -2.792731788842e+03 9.443863511994e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=78989916. IVT= 94433 IEndB= 94433 NGot= 402653184 MDV= 325635346 LenX= 325635346 LenY= 325610256 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= 12403 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 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 -18.855929 -18.768263 -10.010549 -9.980334 -9.975453 -9.971679 -9.939048 -9.933425 -9.914154 -9.905557 -9.889982 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5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 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 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 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 C 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 H 1S|2S|15 H 1S|2S|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 1.21598 0.76735 1.35864 1.05172 1.22641 0.56061 0.28675 0.44888 0.02898 0.02365 0.03044 1.13255 0.85911 0.97727 0.87352 1.32386 0.96730 1.07000 0.43089 0.33258 0.23350 1.13242 0.85926 0.96385 0.87837 1.18077 1.18691 1.04542 0.30934 0.43377 0.19981 1.17437 0.81420 0.72595 0.55395 0.89979 0.83502 0.86041 0.12548 0.03348 0.02321 1.17429 0.81416 0.72380 0.64166 0.84180 0.88546 0.93652 0.08984 0.08494 0.18572 1.17457 0.81387 0.72892 0.80254 0.91994 0.75230 0.85197 0.13728 0.23599 0.19731 1.17427 0.81434 0.72501 0.69162 0.91340 0.90395 0.88341 0.22879 0.20266 0.16254 1.17425 0.81433 0.72427 0.69874 0.89163 0.91520 0.89856 0.17539 0.21477 0.19460 1.17462 0.81374 0.78923 0.35261 0.91795 0.69629 0.84779 0.01253 0.15744 0.04841 1.17432 0.81401 0.75335 0.43288 0.90893 0.83425 0.88827 -0.11667 0.24285 -0.21525 1.17434 0.81410 0.75131 0.54749 0.90444 0.80211 0.92809 0.02743 0.24021 0.15796 1.17446 0.81407 0.77359 0.53041 0.76725 0.80746 0.95938 0.07573 0.19450 0.15288 1.17447 0.81413 0.77302 0.48308 0.96252 0.84966 0.72710 0.11200 0.23211 0.05277 0.51631 0.27375 0.50787 0.22765 0.51092 0.26421 0.51427 0.18433 0.51045 0.26945 0.51190 0.28894 0.51109 0.26974 0.51130 0.27517 0.50944 0.24806 0.51181 0.28567 0.50927 0.21936 0.50714 0.19542 0.50928 0.22121 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 C C C C C C C C C C H H H H H H H H H H H H H 0.000592 -0.200579 -0.189917 -0.045853 -0.378182 -0.614695 -0.699996 -0.701732 0.189386 0.283047 -0.347472 -0.249723 -0.180858 0.209934 0.264481 0.224870 0.301399 0.220101 0.199163 0.219163 0.213523 0.242503 0.202517 0.271375 0.297441 0.269512 0.00000 -2.06856897e-01 1.13308459e+00 -6.29924220e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5258 2.8800 -1.6011 3.3368 -81.1639 -92.4167 -87.7315 2.9003 3.1476 -0.8542 5.9401 -5.3127 -0.6275 2.9003 3.1476 -0.8542 -17.6972 51.8781 57.1224 -5.2872 23.6366 6.0778 -26.8777 20.8033 21.6996 5.2750 -2474.0470 -1071.0242 -791.3016 -205.4132 150.9057 -182.1306 -121.3908 53.0504 -140.1687 -610.8516 -501.1501 -319.2388 -63.1170 18.1263 -61.4597 0 -551.9564397 4.527E-9 6.075E-5 4.4163435,-3.9498454,-0.4664981,2.1563364,2.3401596,-0.6350728 C01 [X(C10H13Br1O2)] -0.2068569 1.1330846 -0.6299242 @ -0.000030013 -0.000018695 0.000011242 -0.000021126 0.000043009 -0.000089534 0.000115161 0.000060961 0.000021221 -0.000028902 0.000080293 0.000036180 -0.000096085 -0.000189711 -0.000030669 -0.000004049 0.000216537 0.000164948 0.000013760 0.000002289 -0.000000244 0.000043049 0.000015555 -0.000034059 0.000118116 -0.000128650 0.000084109 -0.000035232 0.000156093 0.000023372 -0.000014612 -0.000092243 0.000001887 -0.000062324 -0.000123224 0.000014834 -0.000039489 0.000034049 -0.000044731 -0.000044846 -0.000003269 -0.000036068 0.000029847 0.000008877 -0.000021424 0.000001820 0.000003563 -0.000029195 0.000040224 -0.000103668 -0.000040668 0.000013914 0.000023938 -0.000022524 -0.000012762 0.000021226 0.000019452 0.000026442 -0.000013680 -0.000035247 0.000021750 0.000035181 0.000001204 -0.000013462 -0.000011253 0.000013971 -0.000007345 -0.000004835 -0.000016104 -0.000000588 -0.000012367 -0.000017079 0.000016398 -0.000012260 0.000036431 -0.000029646 0.000012284 -0.000011304 232.00979999999987 AuxInfo=1/0/N:7,8,11,13,5,12,4,10,6,9,1,2,3/E:(1,2)/CRV:3.3,4.3,6.3,8.3,10.3,12.1/rA:26BrO1OCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s4;s2s6;s9;s10;s3s10;s3s11;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000186514 EM64L-G09RevD.01 13-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H13BrO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 232.00979999999987 0 1 AuxInfo=1/0/N:7,8,11,13,5,12,4,10,6,9,1,2,3/E:(1,2)/CRV:3.3,4.3,6.3,8.3,10.3,12.1/rA:26BrO1OCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s4;s2s6;s9;s10;s3s10;s3s11;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18817.inp" -scrdir="/scratch/" chk=000186514-Freq.chk nprocshared=4 mem=3GB #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 000186514 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 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 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 3 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000313 0.000085 0.081931 0.025040 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.363079e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 755.9944501521 157 359 157 48 48 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 0 232.00979999999987 AuxInfo=1/0/N:7,8,11,13,5,12,4,10,6,9,1,2,3/E:(1,2)/CRV:3.3,4.3,6.3,8.3,10.3,12.1/rA:26BrO1OCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s4;s2s6;s9;s10;s3s10;s3s11;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.633690 0.000000 5.525043 4.282748 0.000000 4.383762 3.659118 6.615921 0.000000 2.971507 2.883711 6.170514 1.564160 0.000000 2.072338 2.442250 4.847434 2.594632 1.531378 0.000000 4.786137 4.865001 7.046494 1.548831 2.583559 3.191497 0.000000 5.159721 3.305661 5.943967 1.547634 2.602162 3.125958 2.554183 0.000000 2.870306 1.265883 3.702709 3.415941 2.591075 1.541333 4.285840 3.258316 0.000000 3.532565 2.399203 2.284520 4.533491 3.908497 2.585555 5.099772 4.156221 1.479154 0.000000 3.730808 3.780332 2.286180 5.167817 4.612648 3.138781 5.320821 4.963968 2.659131 1.458593 0.000000 4.767970 2.925488 1.391126 5.594417 5.083971 3.897218 6.263773 4.912775 2.536881 1.393460 2.282455 0.000000 4.980273 4.655378 1.416902 6.374307 5.911217 4.466510 6.527125 5.949647 3.728816 2.280476 1.377616 2.252471 0.000000 5.073637 4.288088 7.618684 1.110016 2.135761 3.492148 2.158393 2.157427 4.285437 5.518062 6.238578 6.524105 7.446272 0.000000 3.312345 2.448958 6.344780 2.200670 1.105202 2.147597 3.528774 2.874183 2.654905 4.120907 5.090669 5.114337 6.307862 2.423505 0.000000 2.893157 3.841298 7.001104 2.175542 1.104873 2.161145 2.748313 3.530097 3.479879 4.727987 5.241930 5.984398 6.596564 2.452448 1.787119 0.000000 2.538319 3.302977 4.765795 2.771456 2.206155 1.101323 2.820737 3.283374 2.199788 2.707291 2.773220 4.070212 4.122807 3.801088 3.080988 2.653022 0.000000 5.886317 5.639391 7.702115 2.195760 3.540033 4.214790 1.105573 2.798097 5.154077 5.900091 6.118288 6.956469 7.228419 2.487899 4.362477 3.739220 3.818426 0.000000 4.545436 4.798445 6.299227 2.213740 2.922948 2.962755 1.107297 2.831469 3.986847 4.508899 4.493224 5.684341 5.650972 3.099881 3.946181 3.197383 2.252842 1.779011 0.000000 4.688961 5.454200 7.753208 2.207782 2.798420 3.509523 1.105946 3.524452 4.842689 5.720185 5.846111 6.981941 7.125172 2.522832 3.776576 2.504625 3.168328 1.788453 1.789448 0.000000 6.201994 4.344549 6.709623 2.192671 3.550860 4.170609 2.808650 1.105617 4.330898 5.107264 5.823732 5.763944 6.723172 2.473608 3.835351 4.350296 4.189083 2.598470 3.187668 3.819911 0.000000 5.295507 2.770698 5.922404 2.204765 2.810726 3.375722 3.522658 1.104044 3.146186 4.170652 5.241829 4.739070 6.158735 2.535204 2.643127 3.821902 3.828927 3.820650 3.843678 4.382966 1.793347 0.000000 4.966392 3.153404 4.993060 2.210049 2.950144 2.902522 2.814791 1.107570 2.821449 3.372105 4.056462 4.095018 4.953535 3.096809 3.365085 3.921363 2.835136 3.146142 2.640373 3.841243 1.781707 1.784518 0.000000 3.364016 4.311599 3.336059 5.034259 4.459174 2.997656 4.931135 5.116243 3.070923 2.285493 1.088039 3.337592 2.199991 6.109071 5.119629 4.893377 2.368585 5.776380 4.039787 5.301148 5.955549 5.558541 4.278200 0.000000 5.420332 2.909041 2.116827 5.952187 5.477844 4.495725 6.815688 5.115276 2.990034 2.275296 3.358270 1.085573 3.262911 6.772998 5.305070 6.443608 4.842488 7.453514 6.361549 7.580545 5.923399 4.721765 4.423559 4.395799 0.000000 5.786156 5.740457 2.122625 7.291064 6.874213 5.414356 7.291001 6.884096 4.791560 3.359802 2.277005 3.249125 1.085602 8.382042 7.334345 7.499827 4.951852 7.950134 6.336947 7.856890 7.594379 7.162119 5.851406 2.783316 4.183688 0.000000 C10H13BrO2 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 0 232.00979999999987 AuxInfo=1/0/N:7,8,11,13,5,12,4,10,6,9,1,2,3/E:(1,2)/CRV:3.3,4.3,6.3,8.3,10.3,12.1/rA:26BrO1OCCCCCC3C3C3C3C3HHHHHHHHHHHHH/rB:;;;s4;s1s5;s4;s4;s2s6;s9;s10;s3s10;s3s11;s4;s5;s5;s6;s7;s7;s7;s8;s8;s8;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6241426 0.4327261 0.3123638 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= 5356 NPrTT= 26632 LenC2= 5065 LenP2D= 17356. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 157 RedAO= T EigKep= 1.61D-03 NBF= 157 NBsUse= 157 1.00D-06 EigRej= -1.00D+00 NBFU= 157 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= 155 155 155 155 155 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -551.687823936566 -551.440637457189 0.247186479377 -551.788742316011 -0.348104858823 -551.922198416160 -0.133456100149 -551.946747764256 -0.024549348096 -551.955578072766 -0.008830308510 -551.956360802589 -0.000782729823 -551.956447580683 -0.000086778094 -551.956456309451 -0.000008728768 -551.956456854164 -0.000000544713 -551.956456909868 -0.000000055704 -551.956456920173 -0.000000010305 -551.956456920929 -0.000000000756 -551.956456921055 -0.000000000126 -551.956456921075 -0.000000000020 -551.956456921 15 5.403945016362e+02 -2.792731644292e+03 9.443862355828e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=78990176. IVT= 94693 IEndB= 94693 NGot= 402653184 MDV= 325635086 LenX= 325635086 LenY= 325609996 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= 12403 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= 402652763 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=78903290. 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= 12403 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. 79 vectors produced by pass 0 Test12= 6.46D-15 1.23D-09 XBig12= 2.33D+02 7.40D+00. AX will form 79 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 6.46D-15 1.23D-09 XBig12= 9.86D+01 2.05D+00. 78 vectors produced by pass 2 Test12= 6.46D-15 1.23D-09 XBig12= 4.09D-01 1.19D-01. 78 vectors produced by pass 3 Test12= 6.46D-15 1.23D-09 XBig12= 4.29D-04 3.67D-03. 46 vectors produced by pass 4 Test12= 6.46D-15 1.23D-09 XBig12= 7.83D-08 2.90D-05. 5 vectors produced by pass 5 Test12= 6.46D-15 1.23D-09 XBig12= 5.87D-12 2.10D-07. 1 vectors produced by pass 6 Test12= 6.46D-15 1.23D-09 XBig12= 1.27D-15 3.04D-09. InvSVY: IOpt=1 It= 1 EMax= 3.57D-15 Solved reduced A of dimension 365 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 144.884 4.947 127.282 -7.692 9.620 109.424 242.993 18.342 219.444 -24.416 34.234 215.080 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1121.200S 2017-10-13T16:19:08.000+02:00 -18.85593 -18.76827 -10.01055 -9.98034 -9.97546 -9.97168 -9.93905 -9.93343 -9.91415 -9.90555 -9.88998 -9.88381 -1.04407 -0.96410 -0.77481 -0.75752 -0.72842 -0.70589 -0.67031 -0.62273 -0.61826 -0.57549 -0.54163 -0.52628 -0.49523 -0.47560 -0.43498 -0.42631 -0.41630 -0.41592 -0.40161 -0.39165 -0.38331 -0.37476 -0.36404 -0.35546 -0.33970 -0.33756 -0.33237 -0.31846 -0.29175 -0.28857 -0.28673 -0.27163 -0.25202 -0.24552 -0.23274 -0.21892 -0.11865 -0.06038 -0.04152 0.03015 0.04238 0.04899 0.05717 0.06197 0.08425 0.09321 0.09889 0.10495 0.11000 0.11262 0.12397 0.12885 0.13841 0.14631 0.15111 0.15908 0.17325 0.18014 0.18898 0.19659 0.20281 0.21402 0.22249 0.23066 0.24255 0.25037 0.26269 0.27107 0.28280 0.28580 0.29953 0.30539 0.30913 0.31692 0.32650 0.33253 0.33868 0.34329 0.35413 0.36935 0.37718 0.38437 0.39517 0.40420 0.40959 0.43032 0.43316 0.44207 0.45909 0.46723 0.47596 0.48256 0.49805 0.50653 0.51925 0.54149 0.57416 0.59935 0.62854 0.64389 0.67739 0.69612 0.72198 0.76990 0.79531 0.82444 0.84452 0.85329 0.88431 0.90245 0.92329 0.96266 0.97095 0.98611 1.01810 1.02184 1.05420 1.06250 1.08411 1.10214 1.12773 1.13338 1.14404 1.17857 1.18984 1.24722 1.27825 1.32425 1.35559 1.39246 1.64738 1.72904 6.81767 22.31228 22.44079 22.48827 22.54287 22.57871 22.62283 22.63165 22.65503 22.66951 22.69988 41.44292 41.55583 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 C C C C C C C C C C H H H H H H H H H H H H H 0.000568 -0.200525 -0.189899 -0.045666 -0.378098 -0.614778 -0.700092 -0.701862 0.189265 0.283049 -0.347412 -0.249741 -0.180859 0.209893 0.264486 0.224859 0.301412 0.220118 0.199175 0.219179 0.213548 0.242527 0.202547 0.271336 0.297470 0.269501 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Br O O C C C C C C C C C C 0.000568 -0.200525 -0.189899 0.164227 0.111247 -0.313366 -0.061621 -0.043240 0.189265 0.283049 -0.076076 0.047729 0.088641 0.00000 4.18774745e-02 -5.74763283e-01 1.17969547e+00 1.44884084e+02 4.94687017e+00 1.27281649e+02 -7.69180604e+00 9.61995264e+00 1.09423738e+02 -9.8101 -4.7353 -0.0005 -0.0002 0.0006 9.3464 26.8564 44.4879 50.9678 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 26.5779 44.2849 50.9646 83.5559 101.8758 132.4286 179.2458 191.5135 204.6419 220.3916 270.9717 278.1131 345.4263 362.8793 386.5289 458.7089 500.6497 566.5342 590.0616 631.9949 685.2287 732.3431 750.8018 781.8753 828.1573 845.0989 863.1290 872.8454 907.7474 932.6607 955.6426 964.9316 968.9232 999.3830 1041.2255 1082.4674 1106.3246 1127.1415 1133.4303 1162.3806 1187.8183 1211.2557 1225.7420 1265.5213 1290.0406 1316.4997 1344.5544 1358.8183 1367.1148 1381.6026 1399.3397 1450.6012 1464.3935 1477.4626 1480.1663 1482.4637 1488.7437 1552.6046 1584.1768 2967.7677 2970.6576 2973.8361 3012.9848 3055.4594 3063.0022 3068.9076 3072.7519 3083.5423 3087.2100 3227.8409 3268.6326 3277.0967 4.7589 3.4346 4.1532 3.5095 6.1196 8.8148 4.1114 3.8482 5.6679 1.1794 2.7135 1.2530 3.5742 2.1590 2.1767 4.4157 4.5485 3.9648 3.8546 3.0016 3.4570 1.2715 3.0652 3.1233 1.7600 5.8683 1.5719 2.6886 1.4167 1.5664 2.1963 1.6508 2.7184 2.8885 2.3639 1.8322 1.4570 1.7299 1.9629 1.5311 2.0201 1.3001 1.3146 1.6615 1.6277 1.5572 1.4167 1.5221 3.7778 1.2071 1.2171 1.0890 1.0487 1.0558 3.0949 1.1965 1.0495 5.9058 9.3456 1.0364 1.0665 1.0527 1.0609 1.0984 1.0974 1.0978 1.0983 1.0935 1.0987 1.0937 1.0989 1.1084 0.0020 0.0040 0.0064 0.0144 0.0374 0.0911 0.0778 0.0832 0.1399 0.0338 0.1174 0.0571 0.2513 0.1675 0.1916 0.5474 0.6717 0.7498 0.7907 0.7064 0.9564 0.4018 1.0180 1.1250 0.7112 2.4693 0.6900 1.2069 0.6878 0.8028 1.1818 0.9056 1.5036 1.6998 1.5100 1.2649 1.0507 1.2949 1.4857 1.2189 1.6793 1.1238 1.1637 1.5678 1.5960 1.5901 1.5090 1.6559 4.1601 1.3576 1.4042 1.3501 1.3250 1.3579 3.9951 1.5493 1.3704 8.3879 13.8187 5.3783 5.5450 5.4853 5.6743 6.0416 6.0661 6.0919 6.1097 6.1259 6.1698 6.7142 6.9177 7.0134 0.6158 0.9871 0.1345 0.2410 0.3047 1.8515 0.8957 0.6941 2.6570 0.6172 4.9708 1.2142 1.7496 1.0140 5.0607 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