Gaussian 09 GINC-KIMIK2074 CBGUSER 000264102 EM64L-G09RevD.01 27-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 264.07479999999987 0 1 AuxInfo=1/0/N:13,14,11,12,6,5,7,9,10,8,1,3,4,2/E:(12,13)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,12.1,13.1/rA:25BrSO1O1CCCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s2;s5;s2;s1s6;s7;s8s9;s9;s10;s11;s12s13;s5;s5;s6;s6;s7;s7;s8;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32690.inp" -scrdir="/scratch/" chk=000264102.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 000264102 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 79 32 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 31.9720718 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 3 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 2 2 2 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 12 12 13 13 14 8 3 4 5 7 6 15 16 8 17 18 9 19 20 10 21 10 11 12 13 22 14 23 14 24 25 1.998 1.4485 1.4524 1.764 1.7693 1.519 1.1111 1.1138 1.5296 1.1203 1.1145 1.4898 1.1153 1.1148 1.4986 1.1238 1.4093 1.4084 1.4102 1.3931 1.0902 1.3926 1.0911 1.3995 1.0898 1.0888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 2 2 2 6 6 15 5 5 5 8 8 17 2 2 2 9 9 19 1 1 1 6 6 10 7 7 10 8 8 9 9 9 13 10 10 14 11 11 14 12 12 13 2 2 2 2 2 2 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 14 14 14 4 5 7 5 7 7 6 15 16 15 16 16 8 17 18 17 18 18 9 19 20 19 20 20 6 10 21 10 21 21 10 11 11 9 12 12 13 22 22 14 23 23 14 24 24 13 25 25 118.7365 108.9451 110.43 107.3231 106.4938 103.868 112.0382 111.9602 109.8813 111.3138 109.062 102.1048 117.685 109.4822 107.9913 107.7092 108.097 105.1733 112.6124 109.5027 111.7823 110.9567 109.9432 101.5127 111.9861 110.1373 101.2039 116.0938 107.0796 109.2042 122.7745 117.8022 119.4096 125.1293 116.0643 118.8032 121.0004 119.5884 119.4096 121.3337 119.5572 119.109 119.794 120.0803 120.1256 119.6433 120.1934 120.163 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 3 3 3 4 4 4 7 7 7 3 3 3 4 4 4 5 5 5 2 2 2 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 2 2 19 19 20 20 1 1 6 6 21 21 7 7 11 11 7 7 10 10 8 8 9 9 9 9 22 22 10 10 23 23 11 11 24 24 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 6 15 16 6 15 16 6 15 16 9 19 20 9 19 20 9 19 20 8 17 18 8 17 18 8 17 18 1 10 21 1 10 21 1 10 21 10 11 10 11 10 11 9 12 9 12 9 12 8 12 8 12 13 22 13 22 14 23 14 23 14 24 14 24 13 25 13 25 12 25 12 25 -49.8257 -175.7014 71.5772 -179.5828 54.5415 -58.1799 67.8768 -57.9989 -170.7204 35.5635 -88.3919 159.9205 165.7566 41.8012 -69.8864 -81.1044 154.9402 43.2525 -71.3657 52.0007 166.0044 54.8622 178.2286 -67.7677 166.7613 -69.8724 44.1314 -49.2154 78.457 -159.2909 -173.4725 -45.8001 76.452 73.3606 -158.967 -36.7149 67.3697 -113.9856 -169.4829 9.1618 -57.9936 120.6512 70.1105 -110.5517 -58.4691 120.8687 -179.5934 -0.2556 -3.4931 177.1858 177.8831 -1.438 -177.967 2.4947 0.7249 -178.8135 -178.2386 1.6783 1.1434 -178.9397 0.3316 -179.6845 179.8707 -0.1454 -0.0974 179.7236 179.9853 -0.1936 -0.6463 179.5326 179.3698 -0.4513 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 150 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 25 25 25 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= 5995 NPrTT= 29472 LenC2= 5707 LenP2D= 19439. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 171 RedAO= T EigKep= 5.82D-04 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00721 0.00873 0.01050 0.01317 0.01613 0.01660 0.02045 0.02066 0.02077 0.02131 0.02134 0.02157 0.03327 0.03671 0.04244 0.04439 0.04931 0.04973 0.05629 0.06355 0.06526 0.07483 0.08089 0.08667 0.09309 0.09466 0.09675 0.10047 0.10736 0.12439 0.12837 0.13549 0.14425 0.15782 0.16000 0.16000 0.16027 0.16089 0.17558 0.20168 0.22002 0.22621 0.23480 0.24196 0.24680 0.25256 0.30061 0.30275 0.31432 0.31564 0.32044 0.32101 0.32138 0.32205 0.32511 0.32900 0.34343 0.34713 0.34849 0.34892 0.35054 0.40361 0.41057 0.44417 0.45682 0.46048 0.46699 0.65662 0.95777 RFO step: Lambda=-1.16670776D-06. 1 2 0.00096504 0.00000075 0.00000227 0.00000219 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 A47 A48 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 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 3.95321 3.09465 3.09329 3.64683 3.75126 2.88868 2.08051 2.08241 2.92692 2.09760 2.09210 2.81709 2.07929 2.08137 2.86308 2.08036 2.70713 2.67903 2.68084 2.66614 2.07074 2.66766 2.07239 2.66664 2.06895 2.06905 2.12288 1.86880 1.91674 1.88563 1.88050 1.75346 1.94410 1.82351 1.79474 2.00027 1.95369 1.93233 2.09528 1.89576 1.85412 1.86727 1.87210 1.86837 1.95285 1.77268 1.76205 1.99663 2.01194 1.93852 1.91321 1.93932 1.73622 2.08750 1.86750 1.88513 2.14553 2.05904 2.07836 2.18766 2.02549 2.06917 2.12220 2.07348 2.08748 2.12510 2.07730 2.08074 2.08468 2.09565 2.10284 2.08603 2.09388 2.10326 -0.87093 -3.03974 1.22430 3.09773 0.92892 -1.09023 1.13051 -1.03829 -3.05744 0.55954 -1.57770 2.70851 2.90670 0.76945 -1.22752 -1.40534 2.74059 0.74363 -1.22001 0.93444 2.93904 0.84543 2.99988 -1.27870 3.06457 -1.06416 0.94045 -0.89982 1.36860 -2.76671 -3.06792 -0.79950 1.34837 1.21546 -2.79930 -0.65143 1.21786 -1.94802 -3.06159 0.05571 -0.78228 2.33503 1.24758 -1.93947 -1.00914 2.08699 3.13480 -0.05225 -0.11621 3.07188 3.04993 -0.04517 -3.08931 0.04525 0.02896 -3.11967 -3.06667 0.06476 0.03272 -3.11905 0.00152 3.13927 -3.13298 0.00477 -0.00246 3.13382 -3.13387 0.00241 -0.01497 3.13197 3.13048 -0.00577 -0.00003 -0.00048 -0.00051 -0.00002 0.00034 -0.00001 0.00003 0.00002 0.00001 -0.00002 0.00002 -0.00013 0.00004 0.00001 -0.00007 0.00006 -0.00001 -0.00004 -0.00004 0.00000 -0.00002 0.00000 -0.00002 -0.00007 -0.00001 -0.00002 -0.00007 0.00007 0.00001 0.00001 0.00004 -0.00005 -0.00002 0.00006 0.00003 -0.00004 -0.00002 -0.00001 0.00004 0.00000 -0.00003 -0.00002 -0.00002 0.00003 -0.00003 0.00004 0.00003 -0.00003 0.00000 0.00000 0.00003 -0.00003 -0.00002 0.00001 -0.00002 0.00002 0.00003 -0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00004 -0.00001 -0.00002 0.00003 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00003 0.00005 0.00002 0.00000 0.00002 -0.00001 0.00003 0.00006 0.00004 -0.00003 0.00000 -0.00002 -0.00002 0.00001 -0.00002 -0.00003 -0.00003 -0.00001 0.00002 0.00002 0.00003 -0.00005 -0.00004 -0.00003 -0.00001 -0.00001 0.00001 -0.00002 -0.00002 0.00001 -0.00003 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00084 -0.00077 -0.00077 -0.00103 0.00216 0.00023 0.00011 0.00012 0.00035 -0.00001 -0.00014 -0.00031 0.00008 0.00010 0.00014 0.00019 0.00004 -0.00004 -0.00008 0.00011 -0.00006 0.00005 -0.00001 -0.00015 -0.00002 -0.00001 -0.00030 -0.00016 0.00015 0.00055 0.00056 -0.00094 0.00056 0.00079 0.00074 -0.00072 -0.00034 -0.00077 0.00005 0.00013 -0.00057 -0.00016 0.00004 0.00060 -0.00019 0.00043 -0.00026 -0.00005 0.00001 0.00004 0.00013 0.00071 -0.00010 -0.00055 0.00031 -0.00046 -0.00016 0.00020 -0.00004 0.00017 -0.00023 0.00008 -0.00004 -0.00005 0.00010 -0.00007 0.00008 -0.00001 0.00003 0.00013 -0.00017 0.00003 0.00004 -0.00007 0.00069 0.00073 0.00099 0.00080 0.00085 0.00110 0.00040 0.00045 0.00070 -0.00118 -0.00129 -0.00140 -0.00100 -0.00111 -0.00121 -0.00061 -0.00072 -0.00083 -0.00049 -0.00055 -0.00008 0.00044 0.00038 0.00085 -0.00155 -0.00161 -0.00114 -0.00117 -0.00049 -0.00125 -0.00124 -0.00057 -0.00133 -0.00187 -0.00120 -0.00196 0.00030 0.00058 0.00069 0.00097 0.00076 0.00103 -0.00002 0.00052 -0.00042 0.00012 -0.00003 0.00051 0.00062 0.00007 0.00033 -0.00021 -0.00009 -0.00017 0.00017 0.00009 -0.00038 -0.00009 0.00012 0.00041 -0.00004 -0.00005 0.00004 0.00003 0.00000 -0.00031 -0.00028 -0.00060 -0.00005 0.00027 -0.00004 0.00028 0.00011 -0.00030 -0.00036 -0.00014 0.00108 -0.00008 0.00003 -0.00004 -0.00022 -0.00014 0.00015 -0.00025 -0.00001 -0.00012 -0.00003 -0.00008 0.00007 0.00001 -0.00002 -0.00010 0.00003 0.00003 -0.00003 0.00001 -0.00001 -0.00002 -0.00046 0.00049 0.00007 -0.00008 0.00018 -0.00014 -0.00025 0.00004 0.00023 -0.00012 -0.00001 0.00013 -0.00017 0.00020 0.00002 0.00006 -0.00015 0.00005 -0.00040 -0.00021 -0.00007 0.00000 0.00029 0.00030 -0.00003 -0.00031 0.00004 0.00035 -0.00059 0.00048 0.00021 -0.00028 0.00007 -0.00010 0.00013 -0.00006 -0.00004 0.00019 -0.00015 -0.00001 0.00008 -0.00008 0.00002 -0.00016 0.00015 0.00003 -0.00006 0.00003 0.00055 0.00081 0.00056 0.00084 0.00110 0.00085 0.00074 0.00099 0.00074 0.00028 0.00061 0.00038 -0.00013 0.00019 -0.00003 -0.00022 0.00010 -0.00012 -0.00048 -0.00035 -0.00018 -0.00069 -0.00055 -0.00039 -0.00061 -0.00048 -0.00031 0.00010 -0.00006 0.00034 -0.00010 -0.00025 0.00015 -0.00012 -0.00027 0.00013 -0.00002 -0.00002 -0.00057 -0.00057 0.00016 0.00016 0.00036 -0.00055 0.00039 -0.00052 0.00051 -0.00039 -0.00051 0.00041 -0.00050 0.00041 -0.00025 -0.00007 -0.00025 -0.00007 0.00061 0.00021 -0.00023 -0.00063 -0.00012 -0.00008 -0.00030 -0.00026 -0.00014 0.00012 0.00026 0.00052 0.00031 0.00005 0.00027 0.00001 -0.00073 -0.00107 -0.00112 -0.00117 0.00324 0.00015 0.00015 0.00008 0.00013 -0.00015 0.00002 -0.00056 0.00008 -0.00002 0.00011 0.00011 0.00011 -0.00004 -0.00011 0.00001 -0.00002 0.00008 -0.00004 -0.00014 -0.00002 -0.00003 -0.00077 0.00033 0.00022 0.00046 0.00074 -0.00108 0.00031 0.00083 0.00097 -0.00084 -0.00035 -0.00064 -0.00012 0.00033 -0.00055 -0.00010 -0.00011 0.00065 -0.00059 0.00021 -0.00033 -0.00004 0.00031 0.00035 0.00009 0.00041 -0.00005 -0.00020 -0.00029 0.00003 0.00005 -0.00008 0.00004 0.00007 -0.00011 0.00002 -0.00008 0.00013 -0.00005 -0.00008 0.00016 -0.00008 0.00005 -0.00003 -0.00002 0.00006 -0.00002 -0.00004 0.00124 0.00154 0.00155 0.00165 0.00195 0.00195 0.00114 0.00144 0.00145 -0.00089 -0.00068 -0.00101 -0.00113 -0.00092 -0.00125 -0.00083 -0.00062 -0.00095 -0.00097 -0.00090 -0.00026 -0.00024 -0.00018 0.00046 -0.00215 -0.00209 -0.00145 -0.00106 -0.00055 -0.00091 -0.00133 -0.00082 -0.00118 -0.00199 -0.00147 -0.00183 0.00028 0.00056 0.00012 0.00040 0.00091 0.00119 0.00034 -0.00002 -0.00004 -0.00040 0.00048 0.00012 0.00011 0.00048 -0.00017 0.00020 -0.00034 -0.00024 -0.00008 0.00002 0.00023 0.00012 -0.00011 -0.00021 -0.00016 -0.00013 -0.00026 -0.00023 -0.00013 -0.00019 -0.00002 -0.00008 0.00026 0.00032 0.00023 0.00029 3.95248 3.09358 3.09217 3.64567 3.75449 2.88883 2.08065 2.08249 2.92705 2.09745 2.09211 2.81653 2.07937 2.08134 2.86319 2.08047 2.70724 2.67900 2.68073 2.66615 2.07072 2.66773 2.07234 2.66650 2.06893 2.06902 2.12212 1.86913 1.91696 1.88610 1.88124 1.75238 1.94441 1.82434 1.79571 1.99943 1.95334 1.93169 2.09516 1.89609 1.85357 1.86717 1.87198 1.86902 1.95227 1.77289 1.76172 1.99659 2.01225 1.93887 1.91331 1.93972 1.73617 2.08731 1.86721 1.88516 2.14558 2.05896 2.07840 2.18774 2.02538 2.06919 2.12212 2.07362 2.08742 2.12502 2.07746 2.08066 2.08473 2.09562 2.10282 2.08610 2.09386 2.10322 -0.86969 -3.03819 1.22585 3.09937 0.93087 -1.08827 1.13165 -1.03685 -3.05599 0.55865 -1.57839 2.70750 2.90557 0.76853 -1.22877 -1.40617 2.73998 0.74268 -1.22098 0.93354 2.93878 0.84518 2.99970 -1.27824 3.06242 -1.06625 0.93899 -0.90088 1.36806 -2.76762 -3.06926 -0.80032 1.34719 1.21348 -2.80077 -0.65326 1.21814 -1.94746 -3.06147 0.05611 -0.78136 2.33622 1.24792 -1.93949 -1.00918 2.08660 3.13528 -0.05213 -0.11610 3.07236 3.04976 -0.04497 -3.08965 0.04501 0.02888 -3.11964 -3.06644 0.06488 0.03261 -3.11926 0.00135 3.13914 -3.13325 0.00454 -0.00260 3.13363 -3.13389 0.00233 -0.01470 3.13229 3.13071 -0.00549 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000514 0.000070 0.006639 0.000965 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.230394e-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 2 2 2 5 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 12 12 13 13 14 8 3 4 5 7 6 15 16 8 17 18 9 19 20 10 21 10 11 12 13 22 14 23 14 24 25 2.0919 1.6376 1.6369 1.9298 1.9851 1.5286 1.101 1.102 1.5489 1.11 1.1071 1.4907 1.1003 1.1014 1.5151 1.1009 1.4326 1.4177 1.4186 1.4109 1.0958 1.4117 1.0967 1.4111 1.0948 1.0949 -DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 3 3 3 4 4 5 2 2 2 6 6 15 5 5 5 8 8 17 2 2 2 9 9 19 1 1 1 6 6 10 7 7 10 8 8 9 9 9 13 10 10 14 11 11 14 12 12 13 2 2 2 2 2 2 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 14 14 14 4 5 7 5 7 7 6 15 16 15 16 16 8 17 18 17 18 18 9 19 20 19 20 20 6 10 21 10 21 21 10 11 11 9 12 12 13 22 22 14 23 23 14 24 24 13 25 25 121.6323 107.0745 109.8212 108.0388 107.7448 100.4659 111.3885 104.4793 102.831 114.6068 111.9383 110.7144 120.0508 108.6192 106.2333 106.9869 107.2631 107.0494 111.8902 101.567 100.958 114.3985 115.2758 111.0689 109.619 111.1147 99.4782 119.6052 106.9999 108.01 122.9299 117.9744 119.0814 125.3439 116.0519 118.5548 121.5932 118.8019 119.6037 121.7593 119.0205 119.2177 119.4435 120.0722 120.484 119.521 119.9705 120.5078 -DE/DX = -0.0001|-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 = 0.0001|-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|-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 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 3 3 3 4 4 4 7 7 7 3 3 3 4 4 4 5 5 5 2 2 2 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 2 2 19 19 20 20 1 1 6 6 21 21 7 7 11 11 7 7 10 10 8 8 9 9 9 9 22 22 10 10 23 23 11 11 24 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 6 15 16 6 15 16 6 15 16 9 19 20 9 19 20 9 19 20 8 17 18 8 17 18 8 17 18 1 10 21 1 10 21 1 10 21 10 11 10 11 10 11 9 12 9 12 9 12 8 12 8 12 13 22 13 22 14 23 14 23 14 24 14 24 13 25 13 25 12 25 12 -49.9007 -174.164 70.1471 177.4866 53.2233 -62.4655 64.7736 -59.4896 -175.1785 32.0595 -90.3958 155.1864 166.5415 44.0861 -70.3316 -80.5201 157.0245 42.6068 -69.9016 53.5394 168.3948 48.4394 171.8804 -73.2642 175.5872 -60.9719 53.8836 -51.5559 78.4153 -158.521 -175.779 -45.8078 77.2559 69.6409 -160.3879 -37.3242 69.7783 -111.6133 -175.4164 3.192 -44.8211 133.7873 71.4812 -111.1233 -57.8196 119.5759 179.6107 -2.9938 -6.6583 176.0056 174.7479 -2.5881 -177.0042 2.5926 1.6593 -178.7439 -175.707 3.7103 1.8744 -178.7083 0.0868 179.8671 -179.5068 0.2735 -0.1412 179.5544 -179.5573 0.1383 -0.8575 179.4486 179.3631 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 264.07479999999987 AuxInfo=1/0/N:13,14,11,12,6,5,7,9,10,8,1,3,4,2/E:(12,13)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,12.1,13.1/rA:25BrSO1O1CCCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s2;s5;s2;s1s6;s7;s8s9;s9;s10;s11;s12s13;s5;s5;s6;s6;s7;s7;s8;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.200380 0.000000 5.127945 1.448505 0.000000 5.057088 1.452361 2.496080 0.000000 3.299446 1.764022 2.620896 2.597469 0.000000 2.935996 2.725776 3.038816 3.932183 1.518965 0.000000 3.518737 1.769261 2.649076 2.588189 2.781759 3.273846 0.000000 1.998043 3.384345 3.790444 4.655368 2.608782 1.529567 3.079136 0.000000 3.515765 2.716049 2.967536 3.889800 3.426483 3.233178 1.489845 2.581140 0.000000 2.880907 3.344354 3.502789 4.685828 3.357649 2.569390 2.545349 1.498594 1.409261 0.000000 4.770415 3.723676 3.649239 4.748113 4.740488 4.534734 2.482036 3.846186 1.408376 2.432854 0.000000 3.829666 4.636120 4.507934 6.011927 4.654871 3.614823 3.817157 2.468115 2.426878 1.410212 2.780473 0.000000 5.393757 4.908304 4.614014 6.051368 5.720370 5.187439 3.776853 4.312616 2.438271 2.818128 1.393070 2.413638 0.000000 5.000702 5.287708 4.985828 6.594961 5.687293 4.812791 4.301760 3.772006 2.813840 2.443452 2.415904 1.392582 1.399476 0.000000 2.808714 2.410880 3.574382 2.854662 1.111126 2.183753 2.985817 2.868348 3.817332 3.760066 5.180301 5.103949 6.213138 6.182527 0.000000 4.222720 2.385059 2.982466 2.849534 1.113757 2.157020 3.766590 3.527613 4.455501 4.364612 5.710540 5.586454 6.675417 6.625349 1.730340 0.000000 3.918710 2.861505 2.602266 4.176177 2.167345 1.120293 3.601260 2.153395 3.331184 2.710328 4.424958 3.511146 4.944225 4.564401 3.105827 2.559202 0.000000 3.211717 3.679274 3.992649 4.723879 2.143629 1.114504 4.318074 2.154240 4.296071 3.467110 5.600316 4.334413 6.161284 5.626791 2.550374 2.364161 1.775043 0.000000 4.450231 2.385722 3.142518 2.717428 3.725098 4.362593 1.115282 4.167765 2.156867 3.456384 2.560292 4.575849 3.948889 4.778872 3.869367 4.606339 4.610613 5.408859 0.000000 2.817445 2.415948 3.575182 2.958871 2.865664 3.421016 1.114778 3.047152 2.143679 2.849286 3.219766 4.156801 4.419875 4.796893 2.643340 3.891777 4.049593 4.314615 1.727099 0.000000 2.475394 4.431214 4.664150 5.724841 3.499596 2.147580 4.172865 1.123769 3.475456 2.148615 4.576856 2.496344 4.745458 3.888619 3.751840 4.254809 2.568555 2.305935 5.243115 4.124902 0.000000 5.497333 3.888423 3.845297 4.633722 5.200717 5.267828 2.667790 4.738895 2.165278 3.419943 1.090229 3.870668 2.149610 3.401206 5.605845 6.117027 5.162171 6.367731 2.273671 3.454347 5.564659 0.000000 3.971198 5.366598 5.232419 6.768556 5.067780 3.799486 4.706069 2.637158 3.416527 2.167280 3.871487 1.091063 3.398243 2.146623 5.484099 5.917274 3.713510 4.263566 5.554404 4.926460 2.174498 4.961670 0.000000 6.436272 5.769133 5.381111 6.817421 6.725324 6.244083 4.638121 5.401950 3.424023 3.907877 2.156421 3.402832 1.089797 2.162666 7.231494 7.656301 5.938492 7.226365 4.608443 5.310995 5.806105 2.474659 4.298371 0.000000 5.840183 6.339002 5.944987 7.663564 6.675332 5.684929 5.390329 4.624236 3.902603 3.427993 3.403909 2.156337 2.162218 1.088777 7.183707 7.579236 5.371336 6.403108 5.842095 5.862689 4.529934 4.300848 2.470955 2.493523 0.000000 0.5229763 0.5033167 0.3101025 -9.94302 -9.94286 -9.94204 -9.94174 -9.92628 -9.92434 -9.92371 -9.92336 -7.91451 -5.93431 -5.93122 -5.92947 -1.08036 -0.95538 -0.83105 -0.79247 -0.77004 -0.74482 -0.71569 -0.69191 -0.65554 -0.61315 -0.57567 -0.54847 -0.53713 -0.49714 -0.48135 -0.47079 -0.44670 -0.43808 -0.42541 -0.42336 -0.40831 -0.40102 -0.38848 -0.37896 -0.35922 -0.35207 -0.34882 -0.33449 -0.32784 -0.32318 -0.27198 -0.26858 -0.26119 -0.25736 -0.25542 -0.24582 -0.24196 -0.23056 -0.08687 -0.05998 -0.03540 0.00775 0.01739 0.03032 0.04120 0.04555 0.04955 0.06532 0.07978 0.08602 0.08907 0.10634 0.11164 0.11786 0.12321 0.12804 0.13362 0.14736 0.15446 0.16264 0.16898 0.17938 0.19477 0.21338 0.21963 0.22963 0.24909 0.25409 0.26342 0.26952 0.28241 0.29266 0.29819 0.31250 0.31504 0.33991 0.34314 0.34579 0.35875 0.36552 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0.53822 2.40997 -0.37033 0.12088 -0.02514 -0.00709 -0.06251 -0.15298 0.21219 -0.06557 0.06141 -0.09243 0.08741 0.03322 -0.04311 0.00844 0.02424 0.09133 -0.02793 0.00352 -0.00286 0.01016 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 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 1.21407 0.77233 1.34333 1.28150 1.03472 0.52152 0.49093 0.26049 0.03068 0.02026 0.02284 0.74090 1.22759 0.97447 1.00714 1.15057 0.38553 1.80049 1.80013 1.80030 0.20761 0.20835 0.20760 0.76012 0.75127 0.75689 0.33744 0.41724 0.28193 1.13253 0.85908 0.95378 1.03165 1.20560 1.18313 1.02444 0.44605 0.43658 0.31819 1.13252 0.85909 0.95206 1.03445 1.05710 1.18729 1.17105 0.34262 0.43827 0.42642 1.17415 0.81408 0.71886 0.73853 0.92481 0.84658 0.96111 0.16937 0.06021 0.24611 1.17425 0.81422 0.72099 0.61934 0.85724 0.92501 0.89144 0.04933 0.17857 0.14071 1.17410 0.81395 0.70581 0.87849 0.87726 0.97551 0.90113 0.10256 0.34235 0.14689 1.17447 0.81390 0.71342 0.90434 0.90998 0.89921 0.75184 0.21003 0.21345 0.16904 1.17431 0.81386 0.75187 0.37514 0.88592 0.90843 0.81883 -0.06801 -0.17055 0.09635 1.17433 0.81386 0.75490 0.35803 0.90799 0.87917 0.82475 -0.14039 -0.25481 0.14690 1.17438 0.81398 0.75742 0.54118 0.91326 0.91651 0.79485 0.06528 0.17902 0.23774 1.17437 0.81399 0.75618 0.54212 0.90593 0.92495 0.79463 0.07133 0.19840 0.23651 1.17439 0.81411 0.75774 0.52226 0.92185 0.91598 0.78258 0.07908 0.08773 0.17660 1.17438 0.81411 0.75663 0.52071 0.93184 0.90248 0.78929 0.14887 -0.00305 0.20100 0.49548 0.21972 0.49785 0.19183 0.49777 0.21842 0.50750 0.24699 0.49717 0.17985 0.49192 0.20883 0.50626 0.17160 0.51814 0.23776 0.51875 0.24270 0.51748 0.24114 0.51801 0.24065 3.6950 3.2155 -0.1901 4.9019 -101.5937 -102.6791 -101.7408 -14.4440 -0.2682 -11.5094 0.4108 -0.6746 0.2637 -14.4440 -0.2682 -11.5094 136.7465 -64.8347 -29.8186 51.2423 16.1004 -39.2695 20.2639 -10.5164 -15.9401 -3.0129 -2202.3169 -1525.1621 -570.4025 -153.3280 45.7834 -32.6441 -151.5809 10.9417 -99.9019 -642.2221 -478.7503 -345.3622 -33.5354 9.6244 -11.7482 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 264.07479999999987 AuxInfo=1/0/N:13,14,11,12,6,5,7,9,10,8,1,3,4,2/E:(12,13)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,12.1,13.1/rA:25BrSO1O1CCCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s2;s5;s2;s1s6;s7;s8s9;s9;s10;s11;s12s13;s5;s5;s6;s6;s7;s7;s8;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.416642 0.000000 5.437675 1.637616 0.000000 5.370610 1.636897 2.858844 0.000000 3.390018 1.929821 2.874338 2.891370 0.000000 2.991834 2.865753 3.227363 4.223734 1.528622 0.000000 3.625318 1.985080 2.971015 2.932686 3.009403 3.402727 0.000000 2.091950 3.524037 3.962531 4.949212 2.665879 1.548861 3.122762 0.000000 3.649520 2.892995 3.203274 4.216478 3.606988 3.341911 1.490738 2.618927 0.000000 2.992529 3.516404 3.701962 5.015892 3.488097 2.648209 2.568334 1.515078 1.432553 0.000000 4.928049 3.878814 3.823778 5.062991 4.923345 4.638840 2.492953 3.885893 1.417684 2.456885 0.000000 3.948086 4.801662 4.656326 6.346118 4.772248 3.682554 3.842065 2.489160 2.451039 1.418638 2.800300 0.000000 5.567077 5.073875 4.751743 6.383687 5.898895 5.293534 3.807203 4.362597 2.469021 2.853771 1.410863 2.438683 0.000000 5.155070 5.459558 5.117269 6.939243 5.837807 4.902293 4.335485 3.813670 2.847305 2.472552 2.437030 1.411663 1.411123 0.000000 2.907309 2.449238 3.757827 2.987806 1.100956 2.224929 3.068663 2.941276 3.895184 3.839452 5.263211 5.191085 6.315215 6.285376 0.000000 4.358890 2.425501 3.084410 3.036577 1.101962 2.193097 3.946105 3.598776 4.579380 4.463710 5.822032 5.669491 6.782718 6.720066 1.812367 0.000000 3.976886 2.963175 2.719736 4.449656 2.156912 1.110001 3.725503 2.153052 3.440891 2.790265 4.530501 3.585941 5.053237 4.659390 3.110559 2.524598 0.000000 3.194753 3.816013 4.180752 5.003108 2.123324 1.107090 4.429006 2.154611 4.380655 3.517375 5.683492 4.376649 6.244651 5.691477 2.606360 2.440386 1.782793 0.000000 4.592908 2.455028 3.343878 2.914295 3.881314 4.445056 1.100314 4.213012 2.188178 3.503154 2.622943 4.636154 4.031342 4.858918 3.895073 4.698900 4.680395 5.479010 0.000000 2.876589 2.446400 3.758718 3.117543 2.868263 3.373232 1.101412 3.016382 2.199437 2.871439 3.343844 4.215094 4.562647 4.910962 2.540333 3.872460 3.998808 4.240218 1.815250 0.000000 2.519260 4.549321 4.794557 5.999490 3.521525 2.146615 4.185948 1.100880 3.480364 2.130442 4.582016 2.489653 4.761438 3.900497 3.817680 4.310875 2.561308 2.300575 5.262047 4.074672 0.000000 5.651046 4.020252 4.014856 4.914323 5.390618 5.374447 2.669266 4.779072 2.169670 3.445702 1.095790 3.896087 2.172266 3.429258 5.677790 6.231059 5.270951 6.457184 2.327344 3.585098 5.571518 0.000000 4.061561 5.523301 5.361708 7.094575 5.150221 3.841556 4.733996 2.647818 3.443988 2.173629 3.896948 1.096659 3.428720 2.169518 5.566258 5.982321 3.763215 4.280893 5.614035 4.965596 2.168447 4.992738 0.000000 6.618111 5.924718 5.494748 7.136376 6.908686 6.353198 4.668899 5.456729 3.456293 3.948534 2.176523 3.435677 1.094842 2.181159 7.334275 7.761159 6.050679 7.314349 4.694390 5.470869 5.828553 2.500805 4.338189 0.000000 5.990329 6.510022 6.055656 8.010838 6.816293 5.765969 5.430108 4.664135 3.942129 3.458539 3.434452 2.176197 2.181458 1.094896 7.288535 7.664611 5.458645 6.458456 5.931760 5.984890 4.543446 4.340499 2.493949 2.522371 0.000000 0.4874570 0.4596510 0.2859983 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= 169 169 169 169 169 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 5995 NPrTT= 29472 LenC2= 5673 LenP2D= 19115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 171 RedAO= T EigKep= 6.30D-04 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 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= 168 168 168 168 168 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -948.058410012866 -948.037644969659 0.020765043207 -948.423605400561 -0.385960430902 -948.462096747610 -0.038491347049 -948.539462024854 -0.077365277244 -948.545399875966 -0.005937851113 -948.546419470317 -0.001019594351 -948.546584569028 -0.000165098711 -948.546603782874 -0.000019213846 -948.546604557791 -0.000000774916 -948.546604705890 -0.000000148099 -948.546604714520 -0.000000008630 -948.546604716521 -0.000000002001 -948.546604716775 -0.000000000254 -948.546604716798 -0.000000000023 -948.546604716774 0.000000000024 -948.546604717 16 9.376860402497e+02 -4.291512807092e+03 1.370911584728e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=110793084. IVT= 108375 IEndB= 108375 NGot= 402653184 MDV= 294404239 LenX= 294404239 LenY= 294374557 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= 14706 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.45373036e+00 1.26507559e+00 -7.47722254e-02 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 35 16 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.005497796 0.011720048 0.018036200 0.029644759 0.091944763 0.060636801 0.069685787 -0.072392556 -0.162046673 -0.149568428 -0.080600571 0.084608687 -0.024390701 0.065275711 -0.010721115 -0.003228957 0.011487984 -0.016957406 0.046047051 0.003426705 0.057972810 0.010696126 0.009370338 -0.019037736 0.004436517 -0.008171439 0.002792593 0.008786395 0.007038839 -0.002750055 -0.005309574 -0.002463896 0.002235565 -0.001516342 0.006454147 -0.002168887 0.010447964 -0.006770521 -0.000691483 0.010435242 -0.001572733 -0.003165399 0.007239571 -0.009334669 0.001542617 0.006304300 -0.011857802 -0.000490599 -0.001020890 0.001736821 0.006464363 0.000612423 -0.004127903 0.003709537 -0.005466823 0.000487715 -0.013261841 -0.007994708 0.001110040 -0.011440923 -0.004751706 -0.011791330 0.005531211 -0.001861525 -0.002797362 0.001620848 -0.000145097 0.003595780 -0.001206669 0.002530649 -0.002640664 0.000379577 0.003885763 0.000872552 -0.001592025 0.162046673 0.036329922 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -948.630742905061 -948.630779043008 -0.000036137947 -948.630763467038 0.000015575970 -948.630780848056 -0.000017381018 -948.630781697202 -0.000000849146 -948.630781812006 -0.000000114805 -948.630781825398 -0.000000013392 -948.630781825884 -0.000000000487 -948.630781825941 -0.000000000056 -948.630781825920 0.000000000020 -948.630781826 10 9.359920018899e+02 -4.203604244546e+03 1.328380208010e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=110793084. IVT= 108375 IEndB= 108375 NGot= 402653184 MDV= 294404239 LenX= 294404239 LenY= 294374557 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= 14706 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.277191 -18.757018 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0.445986 0.462287 0.468922 0.490228 0.492271 0.499264 0.518899 0.524330 0.560831 0.578287 0.594489 0.605346 0.613254 0.640927 0.652155 0.672086 0.694585 0.705115 0.742975 0.763925 0.774813 0.783533 0.816299 0.852657 0.868585 0.893767 0.899396 0.924980 0.963030 0.970603 0.975156 0.994914 1.035257 1.070845 1.091480 1.108789 1.121673 1.143664 1.166470 1.184024 1.230855 1.252620 1.297995 1.335910 1.403248 1.459754 1.542912 5.092068 5.130525 5.151182 6.932867 7.362210 22.282957 22.473201 22.515460 22.550037 22.589615 22.602650 22.625365 22.661411 22.667590 22.760482 41.423660 41.447608 191.580932 121.097858 29.119668 29.119556 15.959178 15.954778 15.953522 15.954973 15.954345 15.957172 15.954380 15.954615 15.955133 15.955806 18.404393 17.466591 17.472387 17.475034 2.584069 2.845383 1.433180 1.261651 1.552113 1.298099 1.278031 1.769785 1.486821 1.953318 1.473157 1.878756 1.478851 1.051611 1.178014 1.305101 1.307568 1.429292 1.420869 1.563691 1.211009 1.409555 1.308258 2.140365 1.431235 1.251824 1.365504 1.248592 1.373750 1.233483 0.953480 1.306606 0.763918 1.086511 2.109295 2.251661 2.321433 1.970773 1.719495 1.996938 2.013420 1.941143 2.484784 2.288327 1.757625 1.302195 0.556217 0.323825 1.515338 1.191616 1.268683 1.283543 1.285609 1.044940 1.211953 1.136930 1.323179 1.349706 1.281752 1.293200 1.371881 1.304037 1.509941 1.477391 1.056589 1.108057 1.181295 1.337352 1.282020 1.274401 1.510357 1.508092 1.424468 1.549939 1.639091 1.953063 1.856161 1.602890 1.933189 2.095003 1.659432 2.006869 1.970867 1.824008 2.068343 1.707465 1.687021 1.878830 2.001830 1.796421 1.714137 1.539292 2.210550 2.102506 1.900084 1.937104 1.680864 2.312790 2.013342 2.864330 2.246803 2.682533 2.402039 2.408526 2.220294 2.389613 2.411837 2.571546 2.572173 2.635427 2.668327 2.633566 2.498966 2.833367 2.992200 3.029087 3.031155 3.152791 3.011204 2.931154 3.111122 2.911131 2.759821 2.772461 2.917306 2.711059 2.772377 2.761967 2.952291 2.898549 2.913949 2.746253 2.829375 4.784251 3.002126 4.568904 13.874790 13.840659 13.851857 4.183507 28.838249 57.408774 57.415594 57.409150 57.404821 57.398419 57.394173 57.382582 57.393992 57.394134 57.383882 105.856834 105.853788 495.321456 9.359920018899D+02 PT1512.800S 2018-02-27T08:37:05.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Br S O O C C C C C C C C C C H H H H H H H H H H H 0.007327 1.184436 -0.591015 -0.600847 -0.653819 -0.371084 -0.918037 -0.759676 0.413861 0.535265 -0.393616 -0.418411 -0.232314 -0.236258 0.284802 0.310325 0.283812 0.245505 0.322977 0.299253 0.322143 0.244095 0.238549 0.241389 0.241338 0.00000 -9.95714 -9.95259 -9.95218 -9.94917 -9.93621 -9.93422 -9.93412 -9.93355 -7.87019 -5.89024 -5.88821 -5.88680 -0.95655 -0.86732 -0.82158 -0.78273 -0.74682 -0.73428 -0.71508 -0.68484 -0.64527 -0.61615 -0.57680 -0.55326 -0.53652 -0.48557 -0.47251 -0.45414 -0.44861 -0.43383 -0.42298 -0.41600 -0.40656 -0.40161 -0.39194 -0.37796 -0.36188 -0.35930 -0.35093 -0.33635 -0.33156 -0.32581 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41.44761 191.58093 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.27719 -18.75702 -18.75649 -9.99302 -9.95988 -9.95714 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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 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 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 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 1.21555 0.77032 1.33486 1.26008 1.04999 0.53490 0.49748 0.30042 0.03168 0.02132 0.02330 0.74105 1.22735 0.97793 1.00564 1.13678 0.59230 1.79717 1.79732 1.79680 0.20901 0.20972 0.20885 0.70309 0.69758 0.70085 0.41086 0.47510 0.36021 1.13287 0.85893 0.97742 1.02366 1.16702 1.18195 0.90677 0.48267 0.48867 0.34323 1.13288 0.85890 0.97842 1.02349 0.95678 1.17634 1.12113 0.36611 0.48305 0.45928 1.17438 0.81406 0.72630 0.75378 0.91468 0.75627 0.95862 0.15625 0.07935 0.25658 1.17427 0.81423 0.72463 0.61938 0.84950 0.92734 0.89307 0.04627 0.16216 0.13964 1.17435 0.81393 0.71679 0.88157 0.82807 0.97214 0.83908 0.12399 0.32736 0.16962 1.17456 0.81389 0.72099 0.88855 0.90183 0.89131 0.72768 0.17715 0.19668 0.19561 1.17435 0.81389 0.75337 0.40291 0.87824 0.89929 0.81824 -0.08743 -0.20437 0.10368 1.17438 0.81389 0.75504 0.39529 0.90011 0.86871 0.81887 -0.13245 -0.23430 0.13298 1.17441 0.81400 0.75779 0.55626 0.90389 0.91279 0.78943 0.07218 0.16513 0.23757 1.17440 0.81401 0.75628 0.55634 0.89722 0.92005 0.79137 0.06949 0.19415 0.23571 1.17442 0.81413 0.75799 0.53489 0.91280 0.91198 0.77821 0.08233 0.08636 0.17537 1.17442 0.81413 0.75722 0.53248 0.92358 0.89517 0.78510 0.14710 -0.00083 0.20108 0.50265 0.21280 0.50462 0.20048 0.50053 0.21979 0.50801 0.24222 0.50633 0.19532 0.50216 0.19866 0.51483 0.17240 0.51493 0.24278 0.51581 0.24871 0.51444 0.24464 0.51463 0.24520 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 Br S O O C C C C C C C C C C H H H H H H H H H H H -0.039910 0.952393 -0.563184 -0.556381 -0.590264 -0.350494 -0.846907 -0.688253 0.447835 0.507484 -0.383431 -0.409023 -0.228477 -0.229462 0.284551 0.294896 0.279684 0.249767 0.298356 0.299187 0.312774 0.242283 0.235480 0.240920 0.240176 0.00000 1.70673763e+00 1.26364813e+00 -1.66434971e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.3381 3.2119 -0.4230 5.4143 -101.8789 -104.1612 -103.1205 -15.5763 -0.6064 -12.6627 1.1746 -1.1077 -0.0669 -15.5763 -0.6064 -12.6627 154.0940 -66.5698 -33.4741 57.0935 18.1764 -42.2359 23.3589 -9.3992 -17.4304 -2.7595 -2379.1768 -1658.3800 -624.9802 -184.2873 47.8070 -54.2515 -173.2714 11.5285 -116.7082 -695.8321 -513.6107 -376.3106 -38.0609 9.6641 -19.9097 0 -948.6307818 8.029E-9 1.252E-4 0.8733139,-0.8235511,-0.0497628,-11.5805937,-0.4508251,-9.41439 C01 [X(C10H11Br1O2S1)] 1.7067376 1.2636481 -0.166435 @ 0.000032019 0.000004395 -0.000030581 -0.000419858 -0.000273551 -0.000432097 -0.000198293 0.000103170 0.000429334 0.000391400 0.000167489 -0.000298051 0.000021813 -0.000172785 0.000038427 -0.000008045 -0.000037882 -0.000090177 0.000276396 0.000089866 0.000158379 0.000019510 -0.000095347 0.000038381 -0.000084674 -0.000020315 0.000021691 0.000004705 0.000021507 0.000012407 -0.000069992 -0.000014150 0.000044095 -0.000051435 0.000048032 0.000002031 0.000026580 0.000070822 -0.000044095 -0.000002494 -0.000073319 0.000034272 0.000013045 0.000084751 0.000007035 -0.000029778 0.000074854 0.000009837 0.000023267 -0.000000728 0.000040413 -0.000034231 0.000025219 0.000054609 0.000056907 -0.000044102 0.000004337 0.000019008 -0.000002888 0.000023007 0.000012471 0.000064028 -0.000008643 0.000021159 0.000002136 -0.000022763 0.000010978 -0.000022938 0.000004362 -0.000011274 0.000007475 0.000007323 -0.000019186 -0.000005740 -0.000003533 264.07479999999987 AuxInfo=1/0/N:13,14,11,12,6,5,7,9,10,8,1,3,4,2/E:(12,13)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,12.1,13.1/rA:25BrSO1O1CCCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s2;s5;s2;s1s6;s7;s8s9;s9;s10;s11;s12s13;s5;s5;s6;s6;s7;s7;s8;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000264102 EM64L-G09RevD.01 27-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H11BrO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 264.07479999999987 0 1 AuxInfo=1/0/N:13,14,11,12,6,5,7,9,10,8,1,3,4,2/E:(12,13)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,12.1,13.1/rA:25BrSO1O1CCCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s2;s5;s2;s1s6;s7;s8s9;s9;s10;s11;s12s13;s5;s5;s6;s6;s7;s7;s8;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15657.inp" -scrdir="/scratch/" chk=000264102-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 000264102 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 79 32 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 31.9720718 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 3 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000414 0.000125 0.013484 0.004416 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.220987e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 990.6012194194 171 387 171 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 25 25 25 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 0 264.07479999999987 AuxInfo=1/0/N:13,14,11,12,6,5,7,9,10,8,1,3,4,2/E:(12,13)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,12.1,13.1/rA:25BrSO1O1CCCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s2;s5;s2;s1s6;s7;s8s9;s9;s10;s11;s12s13;s5;s5;s6;s6;s7;s7;s8;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.416643 0.000000 5.437676 1.637616 0.000000 5.370611 1.636897 2.858844 0.000000 3.390018 1.929822 2.874339 2.891371 0.000000 2.991834 2.865753 3.227363 4.223735 1.528622 0.000000 3.625318 1.985080 2.971015 2.932686 3.009403 3.402727 0.000000 2.091950 3.524036 3.962531 4.949212 2.665878 1.548861 3.122762 0.000000 3.649520 2.892995 3.203274 4.216478 3.606988 3.341911 1.490738 2.618926 0.000000 2.992529 3.516404 3.701963 5.015892 3.488097 2.648210 2.568334 1.515078 1.432552 0.000000 4.928048 3.878814 3.823778 5.062991 4.923345 4.638840 2.492953 3.885893 1.417684 2.456885 0.000000 3.948086 4.801662 4.656326 6.346119 4.772248 3.682554 3.842065 2.489160 2.451039 1.418638 2.800300 0.000000 5.567077 5.073875 4.751743 6.383686 5.898895 5.293534 3.807202 4.362597 2.469021 2.853770 1.410862 2.438683 0.000000 5.155070 5.459558 5.117269 6.939244 5.837807 4.902294 4.335485 3.813671 2.847305 2.472552 2.437030 1.411663 1.411124 0.000000 2.907310 2.449237 3.757827 2.987806 1.100955 2.224929 3.068663 2.941275 3.895184 3.839452 5.263211 5.191085 6.315215 6.285376 0.000000 4.358891 2.425502 3.084411 3.036578 1.101962 2.193097 3.946106 3.598775 4.579380 4.463710 5.822032 5.669492 6.782718 6.720067 1.812366 0.000000 3.976886 2.963175 2.719736 4.449656 2.156912 1.110001 3.725503 2.153052 3.440891 2.790265 4.530501 3.585941 5.053237 4.659390 3.110558 2.524598 0.000000 3.194753 3.816013 4.180752 5.003109 2.123323 1.107089 4.429005 2.154610 4.380654 3.517375 5.683491 4.376648 6.244650 5.691477 2.606359 2.440386 1.782794 0.000000 4.592908 2.455028 3.343878 2.914295 3.881315 4.445057 1.100314 4.213013 2.188178 3.503155 2.622944 4.636155 4.031341 4.858918 3.895073 4.698900 4.680395 5.479010 0.000000 2.876590 2.446399 3.758718 3.117543 2.868262 3.373232 1.101412 3.016381 2.199437 2.871440 3.343845 4.215094 4.562647 4.910963 2.540333 3.872459 3.998808 4.240217 1.815250 0.000000 2.519259 4.549321 4.794558 5.999491 3.521525 2.146615 4.185949 1.100880 3.480364 2.130443 4.582016 2.489653 4.761439 3.900497 3.817679 4.310875 2.561308 2.300575 5.262048 4.074672 0.000000 5.651047 4.020251 4.014855 4.914322 5.390618 5.374447 2.669266 4.779072 2.169670 3.445702 1.095791 3.896088 2.172266 3.429259 5.677790 6.231059 5.270951 6.457183 2.327344 3.585098 5.571518 0.000000 4.061560 5.523301 5.361707 7.094574 5.150221 3.841556 4.733995 2.647817 3.443987 2.173629 3.896948 1.096659 3.428721 2.169518 5.566257 5.982321 3.763214 4.280893 5.614035 4.965596 2.168447 4.992738 0.000000 6.618111 5.924718 5.494749 7.136376 6.908686 6.353198 4.668898 5.456730 3.456294 3.948534 2.176523 3.435677 1.094842 2.181160 7.334276 7.761160 6.050679 7.314349 4.694390 5.470869 5.828554 2.500805 4.338190 0.000000 5.990329 6.510022 6.055656 8.010838 6.816294 5.765969 5.430108 4.664136 3.942129 3.458539 3.434452 2.176197 2.181458 1.094896 7.288535 7.664612 5.458645 6.458456 5.931760 5.984890 4.543447 4.340499 2.493950 2.522371 0.000000 C10H11BrO2S 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 0 264.07479999999987 AuxInfo=1/0/N:13,14,11,12,6,5,7,9,10,8,1,3,4,2/E:(12,13)/CRV:1.3,2.3,3.3,4.3,8.3,9.3,12.1,13.1/rA:25BrSO1O1CCCCC3C3C3C3C3C3HHHHHHHHHHH/rB:;s2;s2;s2;s5;s2;s1s6;s7;s8s9;s9;s10;s11;s12s13;s5;s5;s6;s6;s7;s7;s8;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.4874570 0.4596509 0.2859983 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= 5995 NPrTT= 29472 LenC2= 5673 LenP2D= 19115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 171 RedAO= T EigKep= 6.30D-04 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 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= 168 168 168 168 168 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -948.106036460467 -947.690183808413 0.415852652054 -948.243552487191 -0.553368678777 -948.344147424891 -0.100594937700 -948.481437032536 -0.137289607645 -948.587775694475 -0.106338661940 -948.627670816837 -0.039895122362 -948.629771219851 -0.002100403015 -948.630687097604 -0.000915877753 -948.630761605610 -0.000074508006 -948.630772484274 -0.000010878664 -948.630773532668 -0.000001048394 -948.630773666571 -0.000000133903 -948.630773689824 -0.000000023253 -948.630773694849 -0.000000005025 -948.630773695072 -0.000000000224 -948.630773695081 -0.000000000009 -948.630773695125 -0.000000000044 -948.630773695 18 9.359921527462e+02 -4.203604198821e+03 1.328380052961e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=110793364. IVT= 108655 IEndB= 108655 NGot= 402653184 MDV= 294403959 LenX= 294403959 LenY= 294374277 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= 14706 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652759 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=110692330. 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= 14706 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 77 vectors produced by pass 0 Test12= 8.18D-15 1.28D-09 XBig12= 4.67D+02 1.06D+01. AX will form 77 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.18D-15 1.28D-09 XBig12= 1.74D+02 3.00D+00. 75 vectors produced by pass 2 Test12= 8.18D-15 1.28D-09 XBig12= 9.19D-01 1.03D-01. 75 vectors produced by pass 3 Test12= 8.18D-15 1.28D-09 XBig12= 8.97D-04 2.76D-03. 55 vectors produced by pass 4 Test12= 8.18D-15 1.28D-09 XBig12= 2.04D-07 3.82D-05. 6 vectors produced by pass 5 Test12= 8.18D-15 1.28D-09 XBig12= 2.73D-11 4.21D-07. 3 vectors produced by pass 6 Test12= 8.18D-15 1.28D-09 XBig12= 4.66D-15 4.48D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 366 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 185.914 17.721 163.400 -11.858 6.258 121.753 377.621 40.389 331.886 -60.048 -2.299 271.466 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1295.600S 2018-02-27T08:42:38.000+01:00 -88.27717 -18.75699 -18.75648 -9.99302 -9.95987 -9.95713 -9.95260 -9.95219 -9.94917 -9.93623 -9.93423 -9.93413 -9.93356 -7.87018 -5.89023 -5.88820 -5.88679 -0.95654 -0.86731 -0.82159 -0.78274 -0.74682 -0.73429 -0.71509 -0.68484 -0.64527 -0.61616 -0.57681 -0.55326 -0.53652 -0.48558 -0.47251 -0.45414 -0.44862 -0.43384 -0.42298 -0.41600 -0.40656 -0.40161 -0.39194 -0.37796 -0.36189 -0.35930 -0.35094 -0.33636 -0.33157 -0.32582 -0.26641 -0.26178 -0.25981 -0.24880 -0.24117 -0.23327 -0.22880 -0.22038 -0.11025 -0.08312 -0.05722 -0.04603 -0.01821 -0.01203 0.00971 0.02026 0.03432 0.04586 0.06788 0.07750 0.08020 0.09413 0.10544 0.11292 0.11649 0.12014 0.12769 0.13791 0.14610 0.15469 0.16671 0.17125 0.18100 0.19770 0.21550 0.22426 0.24114 0.25274 0.25588 0.26396 0.27892 0.28821 0.29351 0.30184 0.30927 0.32026 0.33146 0.33736 0.34984 0.35316 0.35804 0.36761 0.37301 0.38111 0.39341 0.39963 0.41093 0.42945 0.43433 0.44599 0.46231 0.46893 0.49023 0.49227 0.49927 0.51889 0.52437 0.56083 0.57826 0.59449 0.60533 0.61325 0.64093 0.65215 0.67207 0.69460 0.70511 0.74297 0.76392 0.77483 0.78354 0.81631 0.85267 0.86861 0.89376 0.89940 0.92500 0.96302 0.97059 0.97514 0.99492 1.03524 1.07086 1.09149 1.10879 1.12167 1.14368 1.16646 1.18403 1.23086 1.25261 1.29799 1.33590 1.40326 1.45974 1.54293 5.09209 5.13054 5.15121 6.93284 7.36224 22.28295 22.47320 22.51546 22.55002 22.58962 22.60265 22.62537 22.66140 22.66758 22.76047 41.42368 41.44762 191.58095 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 Br S O O C C C C C C C C C C H H H H H H H H H H H -0.039879 0.952475 -0.563254 -0.556420 -0.590173 -0.350580 -0.846601 -0.688208 0.447576 0.507509 -0.383416 -0.409058 -0.228468 -0.229434 0.284508 0.294870 0.279683 0.249793 0.298298 0.299073 0.312781 0.242301 0.235521 0.240926 0.240178 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 Br S O O C C C C C C C C C C -0.039879 0.952475 -0.563254 -0.556420 -0.010796 0.178896 -0.249230 -0.375427 0.447576 0.507509 -0.141115 -0.173536 0.012458 0.010744 0.00000 -1.88176175e+00 8.74954761e-01 4.81353002e-01 1.85913757e+02 1.77210944e+01 1.63399979e+02 -1.18579397e+01 6.25819407e+00 1.21752977e+02 -13.4943 -0.0015 -0.0008 0.0006 7.5278 10.1448 57.4664 66.2954 89.0180 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 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 57.4513 66.2615 89.0024 121.2513 154.7475 167.5466 207.8607 232.0776 246.0981 278.8831 288.0608 331.4982 348.1519 369.3703 409.9586 438.4197 499.7813 545.0193 570.5124 581.5571 599.4352 662.6782 709.9440 759.0834 769.9278 788.8037 830.9942 855.8815 877.1185 903.8230 916.4334 929.6982 959.1494 976.6011 997.4811 1047.9891 1085.6731 1097.3083 1117.8599 1142.6979 1176.8524 1183.1702 1200.1223 1206.5059 1229.0789 1235.6224 1281.3779 1304.7198 1336.5913 1365.5315 1390.8102 1412.3255 1428.4876 1429.2380 1442.8576 1486.8687 1584.2469 1604.2774 2975.8861 3035.5288 3046.1079 3052.1427 3078.4047 3124.6694 3135.4596 3137.2622 3139.2475 3151.0158 3171.3719 8.3565 6.4471 6.7061 9.3224 6.5759 6.2797 3.9280 3.4247 6.3558 2.5666 5.1390 5.1626 4.3426 3.5110 3.7439 4.4062 4.3940 3.0762 5.4553 4.4666 4.9567 3.2658 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