Gaussian 09 GINC-KIMIK2034 CBGUSER 000257305 EM64L-G09RevD.01 16-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 286.03729999999985 0 1 AuxInfo=1/0/N:17,13,11,12,14,15,8,16,6,7,9,10,1,5,3,4,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:27BrOO1O1NC3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHH/rB:;;;;;s2s6;s6;s3s5s6;s4s5s7;s8;s8;s2;s11;s12;s1s14s15;s13;s5;s11;s12;s13;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14014.inp" -scrdir="/scratch/" chk=000257305.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000257305 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 79 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 2 3 4 5 5 5 6 6 6 7 8 8 11 11 12 12 13 13 13 14 14 15 15 17 17 17 16 7 13 9 10 9 10 18 7 8 9 10 11 12 14 19 15 20 17 21 22 16 23 16 24 25 26 27 1.9121 1.3316 1.4891 1.199 1.2039 1.46 1.41 1.0162 1.3694 1.4559 1.4985 1.5415 1.4086 1.4096 1.3968 1.093 1.3947 1.0953 1.5094 1.1037 1.1037 1.3952 1.0907 1.3973 1.0914 1.0988 1.0999 1.0999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 9 9 10 7 7 8 2 2 6 6 6 11 3 3 5 4 4 5 8 8 14 8 8 15 2 2 2 17 17 21 11 11 16 12 12 16 1 1 14 13 13 13 25 25 26 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 13 10 18 18 8 9 9 6 10 10 11 12 12 5 6 6 5 7 7 14 19 19 15 20 20 17 21 22 21 22 22 16 23 23 16 24 24 14 15 15 25 26 27 26 27 27 117.9314 111.7908 123.9136 124.2955 128.9479 108.3489 122.7032 124.5793 125.0963 110.3243 120.1041 120.8979 118.998 121.0221 133.3397 105.6383 126.8589 129.2435 103.8976 120.6535 120.2054 119.1411 120.6102 120.2787 119.1111 102.1658 107.7859 107.8048 113.977 113.9776 110.4459 119.1647 119.9557 120.8796 119.2338 119.9278 120.8383 119.3394 119.3208 121.3398 110.9926 111.8155 111.81 107.6152 107.6126 106.7538 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 10 10 18 18 9 9 18 18 8 8 9 9 7 7 9 9 7 7 8 8 2 2 6 6 6 6 12 12 6 6 11 11 8 8 19 19 8 8 20 20 2 2 2 21 21 21 22 22 22 11 11 23 23 12 12 24 24 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 7 7 13 13 13 9 9 9 9 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 16 16 6 10 17 21 22 3 6 3 6 4 7 4 7 2 10 2 10 11 12 11 12 3 5 3 5 4 5 4 5 14 19 14 19 15 20 15 20 16 23 16 23 16 24 16 24 25 26 27 25 26 27 25 26 27 1 15 1 15 1 14 1 14 -179.9965 0.0063 179.9265 -59.6937 59.5377 -179.9958 0.0009 0.0035 -179.9998 -179.9983 0.0004 0.0024 -179.9989 0.0066 -179.9959 -179.9951 0.0024 0.0859 -179.9127 -179.9121 0.0893 179.994 -0.002 -0.0076 179.9963 -0.0056 179.9957 179.997 -0.0018 -179.996 0.005 0.0026 -179.9963 179.995 -0.0083 -0.0036 179.9931 0.0004 -179.9997 179.9994 -0.0007 0.0015 -179.9986 -179.9952 0.0047 179.9018 -59.917 59.7276 63.9337 -175.885 -56.2404 -64.1075 56.0738 175.7184 179.9972 -0.0026 -0.0027 179.9975 -179.9981 0.0017 0.002 -179.9983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 146 162 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 27 27 27 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= 7381 NPrTT= 37773 LenC2= 6764 LenP2D= 22511. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 191 RedAO= T EigKep= 5.68D-04 NBF= 191 NBsUse= 191 1.00D-06 EigRej= -1.00D+00 NBFU= 191 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00513 0.00641 0.00817 0.00931 0.01264 0.01340 0.01487 0.01603 0.01781 0.01890 0.01991 0.02048 0.02064 0.02106 0.02135 0.02140 0.02142 0.02146 0.02560 0.04462 0.05519 0.05533 0.05674 0.05903 0.10691 0.12427 0.13381 0.15622 0.15970 0.16000 0.16001 0.16001 0.16015 0.16182 0.17831 0.18229 0.22006 0.22526 0.22607 0.23144 0.24293 0.24934 0.24980 0.25000 0.25063 0.25835 0.26807 0.30222 0.31494 0.32056 0.33197 0.33273 0.33467 0.33694 0.33783 0.33920 0.34184 0.34630 0.34703 0.34851 0.37745 0.38566 0.41057 0.41633 0.44299 0.44946 0.45081 0.46107 0.46323 0.46893 0.49282 0.59253 0.60888 0.78997 1.02850 RFO step: Lambda=-3.02099454D-07. 1 2 0.00073460 0.00000041 0.00000038 0.00000024 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 3.70966 2.58549 2.84695 2.37396 2.37765 2.69591 2.64741 1.92784 2.63056 2.77336 2.84573 2.86835 2.70035 2.69964 2.66151 2.06319 2.66207 2.06551 2.87795 2.08495 2.08504 2.66510 2.06671 2.66481 2.06662 2.08839 2.08501 2.08500 2.11384 1.95005 2.15754 2.17560 2.25776 1.85503 2.17040 2.18532 2.17316 1.92471 2.11074 2.11298 2.05947 2.14262 2.27365 1.86692 2.20479 2.25032 1.82807 2.11461 2.08767 2.08091 2.11423 2.08410 2.08485 1.84763 1.89180 1.89156 1.96767 1.96744 1.89464 2.08164 2.09860 2.10295 2.08199 2.09690 2.10430 2.08269 2.08606 2.11444 1.90815 1.93957 1.93910 1.88923 1.88924 1.89719 3.13917 -0.00160 -3.13616 -1.02093 1.03218 -3.14021 -0.00007 0.00069 3.14083 -3.14095 -0.00012 0.00135 -3.14101 -0.00091 3.13996 -3.14120 -0.00033 0.00447 -3.13657 -3.13864 0.00351 3.14024 0.00025 -0.00014 -3.14012 -0.00122 3.14117 3.14109 0.00029 -3.14086 0.00032 0.00020 3.14137 3.14078 -0.00048 -0.00027 -3.14153 0.00000 3.14136 -3.14118 0.00018 0.00015 -3.14142 3.14141 -0.00016 3.13919 -1.05968 1.05515 1.07374 -3.12513 -1.01030 -1.07896 1.00536 3.12019 3.14119 -0.00012 -0.00017 -3.14148 -3.14127 0.00005 0.00030 -3.14157 0.00002 0.00018 0.00005 -0.00001 0.00001 -0.00001 -0.00009 0.00006 -0.00013 -0.00001 0.00003 0.00011 0.00004 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00004 0.00002 0.00005 0.00002 0.00000 0.00003 0.00003 0.00003 -0.00001 0.00004 -0.00003 0.00004 0.00001 -0.00004 0.00006 -0.00005 -0.00001 0.00005 -0.00005 -0.00001 0.00006 -0.00007 0.00001 0.00003 -0.00003 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00006 0.00000 0.00000 0.00003 0.00003 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00003 0.00002 -0.00004 0.00002 -0.00003 0.00000 -0.00002 0.00000 0.00001 0.00002 0.00002 0.00003 0.00001 0.00001 0.00000 0.00000 0.00003 -0.00003 0.00003 -0.00002 0.00002 -0.00001 0.00001 -0.00002 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 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00004 0.00024 0.00010 0.00025 0.00022 -0.00052 0.00002 -0.00002 0.00001 -0.00031 0.00024 -0.00003 -0.00006 0.00000 0.00000 0.00002 0.00001 0.00002 -0.00002 -0.00002 -0.00002 0.00000 -0.00003 0.00000 0.00003 -0.00002 -0.00003 0.00009 -0.00007 -0.00027 0.00034 0.00011 -0.00002 -0.00009 0.00017 -0.00008 -0.00010 0.00009 -0.00011 0.00002 -0.00016 0.00007 0.00009 0.00029 -0.00038 0.00009 0.00000 0.00002 -0.00002 0.00000 0.00005 -0.00005 -0.00004 -0.00006 -0.00007 0.00009 0.00008 -0.00002 -0.00003 -0.00001 0.00004 -0.00003 0.00000 0.00003 -0.00001 -0.00002 0.00004 -0.00023 0.00002 0.00001 0.00004 0.00004 0.00012 0.00023 0.00017 -0.00001 0.00004 -0.00005 -0.00031 0.00011 -0.00035 0.00007 -0.00024 -0.00001 -0.00020 0.00003 0.00006 0.00011 0.00012 0.00017 -0.00011 -0.00012 -0.00019 -0.00019 0.00029 -0.00017 0.00035 -0.00011 0.00018 -0.00006 0.00014 -0.00010 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00003 -0.00006 0.00012 0.00008 -0.00001 0.00017 -0.00004 -0.00012 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00013 0.00039 -0.00010 -0.00013 -0.00028 -0.00021 0.00036 0.00015 -0.00033 -0.00008 0.00046 0.00026 0.00012 0.00016 0.00002 0.00008 0.00001 0.00002 -0.00002 0.00001 -0.00003 0.00017 0.00008 0.00020 0.00007 -0.00005 0.00015 0.00015 0.00025 0.00008 0.00051 -0.00060 -0.00018 0.00011 0.00007 -0.00014 0.00011 0.00002 -0.00005 0.00006 0.00000 0.00044 -0.00033 -0.00011 -0.00024 0.00034 -0.00011 0.00001 0.00005 -0.00006 -0.00003 0.00017 -0.00014 -0.00006 0.00009 0.00018 -0.00016 -0.00009 0.00007 0.00005 -0.00010 0.00005 0.00008 -0.00008 0.00001 0.00007 0.00004 -0.00011 -0.00026 0.00003 0.00006 0.00011 0.00011 -0.00004 -0.00018 -0.00097 0.00035 0.00017 0.00040 -0.00224 0.00049 -0.00249 0.00024 -0.00195 0.00028 -0.00170 0.00053 0.00020 0.00090 0.00060 0.00130 0.00056 0.00060 0.00009 0.00013 0.00189 -0.00111 0.00227 -0.00073 0.00198 -0.00033 0.00129 -0.00102 0.00005 0.00005 0.00001 0.00001 -0.00007 -0.00004 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00003 0.00000 0.00000 -0.00006 -0.00007 -0.00006 -0.00004 -0.00005 -0.00004 0.00007 0.00005 0.00006 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 0.00016 0.00035 0.00014 -0.00003 -0.00003 0.00001 -0.00015 0.00016 -0.00035 -0.00007 0.00015 0.00049 0.00009 0.00010 0.00002 0.00009 0.00003 0.00003 0.00000 -0.00001 -0.00005 0.00014 0.00009 0.00017 0.00008 -0.00002 0.00012 0.00012 0.00035 0.00002 0.00024 -0.00026 -0.00008 0.00009 -0.00002 0.00004 0.00004 -0.00008 0.00003 -0.00005 0.00002 0.00028 -0.00026 -0.00002 0.00006 -0.00004 -0.00002 0.00001 0.00007 -0.00008 -0.00003 0.00022 -0.00020 -0.00010 0.00003 0.00010 -0.00007 -0.00001 0.00006 0.00002 -0.00011 0.00009 0.00005 -0.00009 0.00004 0.00006 0.00001 -0.00007 -0.00049 0.00005 0.00007 0.00015 0.00015 0.00008 0.00005 -0.00080 0.00034 0.00021 0.00035 -0.00255 0.00059 -0.00284 0.00031 -0.00219 0.00027 -0.00190 0.00056 0.00026 0.00100 0.00072 0.00146 0.00044 0.00048 -0.00010 -0.00005 0.00219 -0.00128 0.00262 -0.00084 0.00216 -0.00039 0.00143 -0.00112 0.00005 0.00006 0.00001 0.00001 -0.00007 -0.00002 -0.00002 0.00003 0.00000 0.00001 0.00000 0.00001 0.00002 0.00003 -0.00003 -0.00002 -0.00003 -0.00013 0.00006 0.00004 -0.00006 0.00013 0.00003 -0.00007 0.00012 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00003 -0.00002 3.70981 2.58585 2.84709 2.37393 2.37762 2.69592 2.64725 1.92800 2.63021 2.77329 2.84588 2.86884 2.70044 2.69974 2.66153 2.06328 2.66210 2.06554 2.87794 2.08493 2.08499 2.66524 2.06680 2.66498 2.06670 2.08837 2.08513 2.08513 2.11419 1.95007 2.15778 2.17534 2.25768 1.85512 2.17038 2.18536 2.17320 1.92463 2.11077 2.11293 2.05948 2.14290 2.27339 1.86690 2.20485 2.25028 1.82805 2.11462 2.08773 2.08083 2.11420 2.08432 2.08466 1.84753 1.89182 1.89166 1.96759 1.96743 1.89470 2.08165 2.09849 2.10304 2.08204 2.09681 2.10434 2.08275 2.08607 2.11437 1.90766 1.93962 1.93917 1.88938 1.88939 1.89728 3.13921 -0.00240 -3.13582 -1.02072 1.03254 3.14043 0.00052 -0.00214 3.14113 3.14004 0.00015 -0.00056 -3.14045 -0.00065 3.14096 -3.14048 0.00113 0.00491 -3.13609 -3.13873 0.00345 -3.14076 -0.00102 0.00248 -3.14096 0.00094 3.14078 -3.14067 -0.00083 -3.14081 0.00037 0.00021 3.14139 3.14072 -0.00049 -0.00029 -3.14151 -0.00001 3.14137 -3.14119 0.00019 0.00018 -3.14138 3.14139 -0.00017 3.13916 -1.05981 1.05521 1.07378 -3.12519 -1.01017 -1.07893 1.00529 3.12031 3.14120 -0.00012 -0.00017 -3.14149 -3.14129 0.00003 0.00028 -3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000183 0.000032 0.002834 0.000735 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.809318e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 2 3 4 5 5 5 6 6 6 7 8 8 11 11 12 12 13 13 13 14 14 15 15 17 17 17 16 7 13 9 10 9 10 18 7 8 9 10 11 12 14 19 15 20 17 21 22 16 23 16 24 25 26 27 1.9631 1.3682 1.5065 1.2562 1.2582 1.4266 1.4009 1.0202 1.392 1.4676 1.5059 1.5179 1.429 1.4286 1.4084 1.0918 1.4087 1.093 1.5229 1.1033 1.1034 1.4103 1.0937 1.4102 1.0936 1.1051 1.1033 1.1033 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 7 9 9 10 7 7 8 2 2 6 6 6 11 3 3 5 4 4 5 8 8 14 8 8 15 2 2 2 17 17 21 11 11 16 12 12 16 1 1 14 13 13 13 25 25 26 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 13 10 18 18 8 9 9 6 10 10 11 12 12 5 6 6 5 7 7 14 19 19 15 20 20 17 21 22 21 22 22 16 23 23 16 24 24 14 15 15 25 26 27 26 27 27 121.1143 111.7298 123.6177 124.6525 129.3601 106.2853 124.3546 125.2095 124.5128 110.2777 120.9364 121.0647 117.9988 122.7629 130.2707 106.9664 126.3252 128.9339 104.7408 121.1582 119.6146 119.2272 121.1366 119.41 119.4533 105.8614 108.3919 108.3783 112.739 112.726 108.5549 119.2689 120.2409 120.4901 119.2891 120.1433 120.5676 119.3294 119.5223 121.1483 109.3287 111.1293 111.1023 108.2449 108.2456 108.7013 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 13 13 7 7 7 10 10 18 18 9 9 18 18 8 8 9 9 7 7 9 9 7 7 8 8 2 2 6 6 6 6 12 12 6 6 11 11 8 8 19 19 8 8 20 20 2 2 2 21 21 21 22 22 22 11 11 23 23 12 12 24 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 7 7 13 13 13 9 9 9 9 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 16 6 10 17 21 22 3 6 3 6 4 7 4 7 2 10 2 10 11 12 11 12 3 5 3 5 4 5 4 5 14 19 14 19 15 20 15 20 16 23 16 23 16 24 16 24 25 26 27 25 26 27 25 26 27 1 15 1 15 1 14 1 179.861 -0.0917 -179.6889 -58.495 59.1398 180.0794 -0.0041 0.0396 179.9561 180.037 -0.007 0.0773 -179.9668 -0.0519 179.9065 -179.9775 -0.0191 0.2559 -179.7124 -179.8307 0.201 -180.0775 0.0145 -0.0078 -179.9158 -0.0701 179.9755 -180.0289 0.0167 -179.9581 0.0181 0.0112 179.9873 179.9537 -0.0273 -0.0155 -179.9965 -0.0003 179.9866 -179.9765 0.0103 0.0088 -179.99 179.9898 -0.0089 179.8625 -60.715 60.4558 61.5209 -179.0566 -57.8857 -61.8196 57.6029 178.7737 179.9772 -0.0069 -0.0096 -179.9937 -179.9813 0.0027 0.0174 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.03729999999985 AuxInfo=1/0/N:17,13,11,12,14,15,8,16,6,7,9,10,1,5,3,4,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:27BrOO1O1NC3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHH/rB:;;;;;s2s6;s6;s3s5s6;s4s5s7;s8;s8;s2;s11;s12;s1s14s15;s13;s5;s11;s12;s13;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.035687 0.000000 7.120629 4.766712 0.000000 9.576787 3.072742 4.603069 0.000000 8.412746 3.611545 2.318156 2.339650 0.000000 6.162831 2.391285 2.479831 3.554427 2.357290 0.000000 7.098981 1.331648 3.506137 2.484657 2.325594 1.369351 0.000000 4.706965 3.040528 3.128027 4.947923 3.754737 1.455893 2.549742 0.000000 7.091382 3.617689 1.199035 3.539591 1.460040 1.498516 2.326504 2.592805 0.000000 8.501465 2.551445 3.496844 1.203893 1.410009 2.391152 1.541481 3.820616 2.376610 0.000000 4.172406 2.874215 4.524420 5.503434 4.825407 2.482118 3.027090 1.408580 3.870547 4.530234 0.000000 4.172259 4.438930 2.960947 6.028886 4.401281 2.492813 3.797106 1.409564 2.989789 4.841259 2.428170 0.000000 8.406606 1.489105 5.898542 2.816225 4.267513 3.720775 2.418350 4.524206 4.703051 2.915953 4.295179 5.915094 0.000000 2.866490 4.191981 5.478474 6.900226 6.123088 3.766355 4.423112 2.437525 5.030026 5.917563 1.396833 2.804248 5.541133 0.000000 2.867972 5.387727 4.273330 7.325198 5.791648 3.771287 4.981235 2.436033 4.384449 6.157440 2.802781 1.394730 6.874938 2.434546 0.000000 1.912066 5.272593 5.361076 7.684884 6.512182 4.250767 5.217182 2.794900 5.220023 6.595454 2.407716 2.408607 6.702852 1.395183 1.397329 0.000000 8.312082 2.333062 7.088705 4.317611 5.684778 4.719310 3.597636 5.152825 5.921998 4.382549 4.503596 6.557006 1.509429 5.500402 7.280581 6.816079 0.000000 9.280466 4.566968 2.651362 2.707566 1.016178 3.337204 3.315431 4.687959 2.195434 2.153003 5.817070 5.181253 5.067456 7.090030 6.574834 7.397719 6.533698 0.000000 5.018684 2.111366 5.067427 5.053119 4.862619 2.707098 2.715925 2.174393 4.203167 4.253134 1.093031 3.423538 3.393327 2.152400 3.895775 3.395400 3.434493 5.878689 0.000000 5.019781 4.990743 2.187057 6.030422 4.082075 2.726373 4.095340 2.177950 2.623488 4.827429 3.426002 1.095308 6.408426 3.899506 2.152069 3.398311 7.237032 4.698483 4.337358 0.000000 8.964831 2.107070 5.967087 2.516451 4.173490 3.998532 2.691356 4.939109 4.786544 2.822921 4.857132 6.281038 1.103729 6.128697 7.310067 7.230593 2.202413 4.871966 4.033540 6.678897 0.000000 8.965810 2.107316 5.966032 2.513920 4.171770 3.997998 2.690574 4.939168 4.785435 2.821005 4.857099 6.281543 1.103730 6.129073 7.310844 7.231319 2.202420 4.870023 4.032923 6.679402 1.813158 0.000000 2.982739 4.580677 6.520855 7.498619 6.984215 4.639862 5.079859 3.424188 5.992285 6.615032 2.159222 3.894944 5.768313 1.090696 3.424421 2.167523 5.434618 7.976027 2.473733 4.990201 6.407825 6.408123 0.000000 2.983816 6.431314 4.652480 8.185514 6.463854 4.648497 5.928995 3.423576 5.012005 6.995032 3.894180 2.157617 7.920415 3.424468 1.091399 2.169610 8.366527 7.150322 4.987172 2.472137 8.324976 8.325930 4.327885 0.000000 9.355624 3.327550 8.013815 4.743329 6.424094 5.714866 4.508180 6.233344 6.827346 5.052966 5.600852 7.640596 2.161964 6.569277 8.379355 7.899540 1.098800 7.192306 4.527602 8.291782 2.586551 2.587649 6.439553 9.465109 0.000000 7.873344 2.579390 7.224525 4.871411 6.018548 4.815620 3.850668 5.057307 6.101041 4.802283 4.267283 6.423000 2.173025 5.134519 7.032256 6.468852 1.099882 6.907545 3.207485 7.173731 3.116920 2.551763 4.980783 8.115937 1.774422 0.000000 7.869517 2.577670 7.223869 4.872793 6.018893 4.814305 3.849902 5.054970 6.100489 4.802839 4.264683 6.420204 2.172972 5.131311 7.028932 6.465357 1.099902 6.908277 3.205529 7.171161 2.552654 3.116823 4.977603 8.112469 1.774408 1.765497 0.000000 0.6988683 0.1560308 0.1277612 -10.03850 -9.99870 -9.97582 -9.96028 -9.93836 -9.93163 -9.91881 -9.91781 -9.91260 -9.91149 -9.90665 -1.03601 -1.02061 -1.01462 -0.88603 -0.81356 -0.77655 -0.75033 -0.71905 -0.69456 -0.67905 -0.62070 -0.60947 -0.57044 -0.56876 -0.54900 -0.53203 -0.48559 -0.48061 -0.46628 -0.46515 -0.43437 -0.42648 -0.41968 -0.41251 -0.39856 -0.38958 -0.38633 -0.38338 -0.37389 -0.36861 -0.36118 -0.35414 -0.34364 -0.32738 -0.32671 -0.31511 -0.29449 -0.26883 -0.26030 -0.25522 -0.24695 -0.24180 -0.23355 -0.20186 -0.12623 -0.05199 -0.04772 -0.03227 0.00270 0.02453 0.03678 0.04349 0.05673 0.05724 0.06051 0.07072 0.09160 0.10331 0.11317 0.12345 0.13845 0.14080 0.14495 0.15525 0.16284 0.16775 0.17230 0.18052 0.18060 0.18304 0.20080 0.20535 0.22360 0.22519 0.23347 0.25167 0.25727 0.26415 0.26645 0.27608 0.27991 0.28471 0.29184 0.29812 0.31928 0.32117 0.32596 0.32849 0.33258 0.34636 0.34761 0.35734 0.37337 0.38244 0.38559 0.38812 0.39603 0.41040 0.41296 0.43234 0.43283 0.43861 0.44097 0.45404 0.46180 0.47528 0.49317 0.49617 0.50560 0.51770 0.53048 0.54984 0.55524 0.57017 0.58996 0.59521 0.63508 0.64690 0.66542 0.69611 0.70823 0.71781 0.76874 0.77602 0.77778 0.79790 0.82127 0.82906 0.83570 0.83820 0.85686 0.87672 0.90214 0.91998 0.93281 0.94520 0.97426 1.00177 1.01438 1.03878 1.04643 1.05091 1.06158 1.08781 1.09610 1.11458 1.15638 1.16530 1.24218 1.25807 1.28885 1.30551 1.38283 1.41168 1.48039 1.66740 1.71542 1.81511 7.76350 22.25286 22.44269 22.47936 22.49118 22.52378 22.56877 22.58022 22.61911 22.66550 22.71312 22.76459 22.80192 31.47410 41.51350 41.52113 41.56481 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.83543 -18.78705 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.21275 0.78935 0.95362 1.37147 1.34669 0.17413 0.52943 0.54418 0.00944 0.02913 0.02013 1.13229 0.85934 0.94748 0.88709 1.16523 1.01505 1.27153 0.34892 0.15768 0.44770 1.13243 0.85920 0.97376 0.84048 1.29782 1.11081 1.00593 0.39622 0.20720 0.35090 1.13244 0.85920 0.97392 0.83748 1.12515 1.27911 1.00848 0.23407 0.37113 0.35394 1.15919 0.83105 0.82611 0.73899 0.97951 0.97218 1.15889 0.16879 0.13466 0.48417 1.17420 0.81381 0.74015 0.49987 0.92701 0.88078 0.84575 -0.08587 -0.02290 0.24710 1.17432 0.81377 0.76317 0.39598 0.93494 0.81176 0.82273 0.04748 -0.03539 0.19913 1.17430 0.81382 0.75477 0.40946 0.90093 0.93782 0.79214 -0.11933 -0.27959 0.20769 1.17453 0.81385 0.79394 0.21506 0.84048 0.92080 0.73632 0.10569 0.10629 0.15357 1.17448 0.81400 0.79358 0.19100 0.90276 0.86610 0.74682 0.10909 0.10841 0.16226 1.17435 0.81393 0.75258 0.56801 0.93266 0.94556 0.75137 0.05534 0.15581 0.23385 1.17434 0.81395 0.75233 0.57348 0.92191 0.95932 0.74821 0.02648 0.17717 0.22600 1.17445 0.81412 0.75523 0.61255 0.78561 0.80618 0.98516 0.06400 0.01286 0.20480 1.17435 0.81402 0.75283 0.52198 0.92234 0.93648 0.77388 -0.03700 0.11528 0.22034 1.17435 0.81402 0.75311 0.52479 0.93508 0.92518 0.77222 0.02097 0.06027 0.21782 1.17447 0.81396 0.74900 0.66582 0.77844 0.95851 0.81948 -0.04396 0.06347 0.26803 1.17418 0.81431 0.72481 0.69117 0.91834 0.87967 0.93837 0.20387 0.13224 0.22061 0.48468 0.17494 0.51115 0.19728 0.50770 0.20163 0.51313 0.24686 0.51311 0.24679 0.51469 0.23588 0.51394 0.23469 0.50893 0.26800 0.50954 0.25708 0.50951 0.25708 2.4739 -2.7310 0.2142 3.6911 -117.4918 -98.8877 -108.9818 -1.3077 -0.6508 -0.3163 -9.0380 9.5660 -0.5280 -1.3077 -0.6508 -0.3163 205.2605 -38.2888 -24.2552 80.8240 23.1008 -11.6289 75.8187 3.4723 -7.3127 2.2930 -6273.6113 -1955.4745 -210.5892 269.2328 -332.6162 139.7950 -14.4112 -307.0767 -0.1648 -1148.5263 -1049.5668 -365.9011 16.1192 -80.2855 70.4610 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.03729999999985 AuxInfo=1/0/N:17,13,11,12,14,15,8,16,6,7,9,10,1,5,3,4,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:27BrOO1O1NC3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHH/rB:;;;;;s2s6;s6;s3s5s6;s4s5s7;s8;s8;s2;s11;s12;s1s14s15;s13;s5;s11;s12;s13;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.193948 0.000000 7.218092 4.849651 0.000000 9.731401 3.087329 4.682019 0.000000 8.519283 3.630626 2.356502 2.373609 0.000000 6.267940 2.450694 2.508300 3.606720 2.357281 0.000000 7.229947 1.368184 3.549712 2.507444 2.312728 1.392034 0.000000 4.800345 3.111669 3.156280 5.009628 3.768417 1.467597 2.585118 0.000000 7.227056 3.653390 1.256245 3.552917 1.426615 1.505898 2.319732 2.629808 0.000000 8.604170 2.555218 3.528521 1.258199 1.400948 2.388770 1.517865 3.829061 2.340465 0.000000 4.243848 2.961679 4.575616 5.586729 4.863163 2.520317 3.088644 1.428963 3.925573 4.565367 0.000000 4.246075 4.529212 2.986865 6.110756 4.434674 2.521587 3.850069 1.428585 3.054619 4.868496 2.449382 0.000000 8.561886 1.506542 6.033268 2.893943 4.355367 3.819611 2.504368 4.615994 4.784233 3.006947 4.386121 6.028498 0.000000 2.924860 4.290324 5.533417 6.995102 6.171544 3.814728 4.496092 2.471470 5.100739 5.963528 1.408409 2.828889 5.637389 0.000000 2.927511 5.494027 4.309179 7.421703 5.838993 3.815611 5.051195 2.471137 4.463298 6.199475 2.828385 1.408707 6.995466 2.456601 0.000000 1.963066 5.384003 5.412011 7.789161 6.567539 4.304877 5.297444 2.837281 5.303307 6.647195 2.432040 2.432415 6.817951 1.410308 1.410155 0.000000 8.519440 2.417268 7.257680 4.405834 5.795423 4.861124 3.723689 5.297867 6.042127 4.490560 4.652501 6.720291 1.522943 5.655482 7.454604 6.987498 0.000000 9.387508 4.585824 2.679261 2.731907 1.020167 3.339574 3.305533 4.703639 2.165067 2.151436 5.857655 5.214161 5.155430 7.140737 6.621676 7.453834 6.641537 0.000000 5.087275 2.195164 5.119277 5.134821 4.897767 2.740508 2.775583 2.185376 4.245008 4.290724 1.091794 3.442616 3.477564 2.162697 3.920151 3.418771 3.584019 5.917710 0.000000 5.093723 5.065373 2.200698 6.100282 4.108231 2.739636 4.131153 2.183825 2.682842 4.843180 3.442459 1.093020 6.515438 3.921900 2.166420 3.421726 7.389107 4.724774 4.351187 0.000000 9.142061 2.129750 6.120540 2.591877 4.276429 4.113282 2.783621 5.049511 4.881640 2.927975 4.967135 6.415125 1.103306 6.244982 7.451929 7.366766 2.199000 4.972876 4.134078 6.807068 0.000000 9.143256 2.129613 6.127331 2.599399 4.284061 4.117386 2.787667 5.052279 4.887873 2.935368 4.965993 6.420095 1.103358 6.243866 7.456071 7.368324 2.198881 4.981376 4.129417 6.814000 1.791489 0.000000 3.026129 4.681581 6.581146 7.599548 7.038006 4.693711 5.159584 3.461352 6.064713 6.669308 2.175137 3.922540 5.861159 1.093657 3.446797 2.179505 5.588084 8.032378 2.492323 5.015545 6.519805 6.516470 0.000000 3.032137 6.539288 4.686712 8.284089 6.515128 4.694115 5.999594 3.460333 5.096572 7.038955 3.921993 2.174323 8.044879 3.447304 1.093610 2.180151 8.542944 7.200942 5.013751 2.495340 8.471520 8.476835 4.349964 0.000000 9.587505 3.391516 8.157729 4.790135 6.502427 5.838031 4.608840 6.372127 6.917922 5.132595 5.757626 7.798598 2.157500 6.743898 8.557499 8.086141 1.105130 7.263987 4.687999 8.432092 2.543826 2.545579 6.625403 9.644818 0.000000 8.103504 2.672155 7.405149 4.956566 6.133179 4.969224 3.982722 5.221226 6.235037 4.907144 4.435898 6.606450 2.179023 5.312533 7.229260 6.663965 1.103340 7.018975 3.373960 7.344650 3.114127 2.545701 5.156891 8.315743 1.789460 0.000000 8.097434 2.669551 7.396902 4.952709 6.126366 4.962767 3.977573 5.214603 6.227716 4.901666 4.432622 6.597623 2.178682 5.309067 7.220616 6.657585 1.103336 7.011835 3.374978 7.334568 2.547173 3.113787 5.156258 8.305994 1.789466 1.793143 0.000000 0.6736767 0.1509520 0.1235149 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= 187 187 187 187 187 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 7381 NPrTT= 37773 LenC2= 6729 LenP2D= 22326. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 191 RedAO= T EigKep= 6.23D-04 NBF= 191 NBsUse= 191 1.00D-06 EigRej= -1.00D+00 NBFU= 191 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= 187 187 187 187 187 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -755.795745887715 -755.892826700119 -0.097080812404 -756.018301080603 -0.125474380484 -755.290433494792 0.727867585811 -756.068715446774 -0.778281951983 -756.131415830425 -0.062700383651 -756.136921452595 -0.005505622170 -756.137348088352 -0.000426635756 -756.137397590447 -0.000049502096 -756.137419388917 -0.000021798470 -756.137420416859 -0.000001027943 -756.137420452436 -0.000000035576 -756.137420464808 -0.000000012372 -756.137420465606 -0.000000000798 -756.137420465744 -0.000000000139 -756.137420465743 0.000000000001 -756.137420466 16 7.446100745864e+02 -3.979917136808e+03 1.369104230875e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=171782803. IVT= 130339 IEndB= 130339 NGot= 939524096 MDV= 771280142 LenX= 771280142 LenY= 771243220 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= 18336 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 9.73314308e-01 -1.07445150e+00 8.42877921e-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 26 27 35 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.018923573 -0.002197912 -0.002285991 0.000082252 -0.015949024 -0.000425208 -0.034954356 0.075954146 -0.001958894 0.071042415 -0.035288918 0.007330669 -0.010278850 -0.011517981 -0.001504862 -0.009867548 0.015743580 -0.000654618 0.013717346 0.026035579 0.002314535 0.012331769 -0.000083451 0.001434793 0.051732214 -0.072952143 0.003995414 -0.072357312 0.041689465 -0.007319315 -0.000139676 -0.013435334 -0.000359312 0.000627179 0.013540874 0.000448236 -0.004968699 -0.005643711 -0.000749731 0.000148802 -0.010106860 -0.000252279 -0.004391221 0.008925036 -0.000288658 -0.000612276 0.001169390 -0.000047845 0.001606461 -0.013014434 -0.000187916 0.002006044 0.003155523 0.000316132 -0.001321959 0.001835346 -0.000114153 -0.000275589 -0.002186733 -0.000096873 0.001889018 -0.002709059 0.002221389 0.002345496 -0.002669581 -0.001866848 -0.001593804 -0.001620977 -0.000238339 -0.001534063 0.000843907 -0.000157600 0.003418939 -0.002701855 0.000313765 -0.000283576 0.001479139 0.003656660 0.000554566 0.001705988 -0.003523153 0.075954146 0.019729025 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -756.152925183802 -756.152946252722 -0.000021068920 -756.152940843864 0.000005408858 -756.152946763013 -0.000005919149 -756.152946895253 -0.000000132240 -756.152946940414 -0.000000045161 -756.152946945379 -0.000000004965 -756.152946945632 -0.000000000252 -756.152946945619 0.000000000012 -756.152946945660 -0.000000000041 -756.152946946 10 7.437685613146e+02 -3.948359214171e+03 1.353836378556e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=171782803. IVT= 130339 IEndB= 130339 NGot= 939524096 MDV= 771280142 LenX= 771280142 LenY= 771243220 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= 18336 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.21421 0.78435 0.94376 1.36929 1.34607 0.18476 0.53646 0.55001 0.00930 0.02918 0.02074 1.13232 0.85936 0.94609 0.89792 1.16774 0.99159 1.27075 0.36246 0.17517 0.45346 1.13254 0.85912 0.97738 0.86549 1.28745 1.08194 0.99951 0.41215 0.23555 0.36546 1.13254 0.85912 0.97809 0.86285 1.09340 1.27349 1.00028 0.25425 0.39330 0.36562 1.15916 0.83107 0.82803 0.72416 0.98488 0.97965 1.15999 0.14921 0.12787 0.46817 1.17425 0.81384 0.74056 0.51917 0.92011 0.87238 0.83578 -0.09900 -0.03355 0.24933 1.17437 0.81382 0.76190 0.40983 0.92677 0.79405 0.82530 0.03395 -0.02949 0.20428 1.17434 0.81387 0.75266 0.44490 0.89034 0.92881 0.78745 -0.12546 -0.26637 0.21037 1.17457 0.81391 0.79242 0.23862 0.83887 0.90537 0.73086 0.11461 0.09617 0.16564 1.17453 0.81402 0.79367 0.20868 0.89668 0.85459 0.74104 0.09743 0.11281 0.17271 1.17438 0.81396 0.75320 0.57653 0.92509 0.93953 0.74707 0.05870 0.15525 0.23596 1.17438 0.81397 0.75338 0.58453 0.91305 0.95705 0.74084 0.02910 0.17725 0.22727 1.17447 0.81415 0.75421 0.61158 0.78759 0.79254 0.98507 0.07649 0.01605 0.20077 1.17438 0.81405 0.75348 0.53244 0.91380 0.93296 0.77109 -0.04291 0.11369 0.22487 1.17438 0.81405 0.75374 0.53569 0.92739 0.92146 0.76896 0.01492 0.06096 0.22257 1.17455 0.81398 0.75031 0.67234 0.75675 0.94970 0.81002 -0.01419 0.05027 0.26447 1.17421 0.81433 0.72457 0.69463 0.91883 0.86824 0.93754 0.19885 0.12575 0.22486 0.48076 0.16752 0.51137 0.20054 0.50740 0.19728 0.51286 0.24828 0.51287 0.24834 0.51266 0.23858 0.51224 0.23684 0.50580 0.27270 0.50819 0.25990 0.50815 0.25985 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Br O O O N C C C C C C C C C C C C H H H H H H H H H H 0.011881 -0.256869 -0.216602 -0.212942 -0.412190 0.007124 0.085211 0.389087 0.128974 0.133834 -0.379675 -0.370819 -0.212914 -0.187860 -0.194098 -0.228212 -0.681812 0.351720 0.288097 0.295318 0.238868 0.238788 0.248762 0.250918 0.221496 0.231914 0.232004 0.00000 9.74184392e-01 -1.12229552e+00 8.11953870e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4761 -2.8526 0.2064 3.7830 -117.8068 -98.8314 -109.5776 -1.2774 -0.6268 -0.3391 -9.0682 9.9072 -0.8390 -1.2774 -0.6268 -0.3391 210.3926 -50.7133 -24.0228 86.2269 20.7867 -11.8082 78.0896 1.3547 -6.9522 2.4485 -6495.8643 -2033.3534 -214.6222 295.5234 -344.2959 150.2924 -16.0645 -318.9080 1.4902 -1174.8900 -1088.0700 -379.1361 16.5909 -81.4315 80.1353 0 -756.1529469 5.733E-9 6.081E-5 -6.7419811,7.3657464,-0.6237653,-0.9497311,-0.4660282,-0.2521228 C01 [X(C12H10Br1N1O3)] 0.9741844 -1.1222955 0.0811954 @ -0.000019118 0.000000655 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286.03729999999985 AuxInfo=1/0/N:17,13,11,12,14,15,8,16,6,7,9,10,1,5,3,4,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:27BrOO1O1NC3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHH/rB:;;;;;s2s6;s6;s3s5s6;s4s5s7;s8;s8;s2;s11;s12;s1s14s15;s13;s5;s11;s12;s13;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000257305 EM64L-G09RevD.01 16-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C12H10BrNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.03729999999985 0 1 AuxInfo=1/0/N:17,13,11,12,14,15,8,16,6,7,9,10,1,5,3,4,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:27BrOO1O1NC3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHH/rB:;;;;;s2s6;s6;s3s5s6;s4s5s7;s8;s8;s2;s11;s12;s1s14s15;s13;s5;s11;s12;s13;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14544.inp" -scrdir="/scratch/" chk=000257305-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000257305 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 79 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000232 0.000065 0.023386 0.006417 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.484759e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1094.6013338053 191 443 191 60 60 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 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.03729999999985 AuxInfo=1/0/N:17,13,11,12,14,15,8,16,6,7,9,10,1,5,3,4,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:27BrOO1O1NC3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHH/rB:;;;;;s2s6;s6;s3s5s6;s4s5s7;s8;s8;s2;s11;s12;s1s14s15;s13;s5;s11;s12;s13;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.193948 0.000000 7.218093 4.849651 0.000000 9.731401 3.087328 4.682019 0.000000 8.519284 3.630626 2.356502 2.373609 0.000000 6.267940 2.450694 2.508300 3.606720 2.357281 0.000000 7.229947 1.368184 3.549711 2.507444 2.312728 1.392034 0.000000 4.800345 3.111669 3.156280 5.009627 3.768418 1.467597 2.585119 0.000000 7.227056 3.653390 1.256245 3.552917 1.426615 1.505898 2.319732 2.629808 0.000000 8.604170 2.555218 3.528520 1.258199 1.400948 2.388770 1.517865 3.829061 2.340465 0.000000 4.243849 2.961679 4.575616 5.586728 4.863163 2.520317 3.088644 1.428962 3.925573 4.565367 0.000000 4.246075 4.529212 2.986865 6.110756 4.434675 2.521588 3.850069 1.428586 3.054619 4.868496 2.449381 0.000000 8.561886 1.506543 6.033268 2.893943 4.355367 3.819612 2.504369 4.615994 4.784233 3.006947 4.386121 6.028498 0.000000 2.924861 4.290323 5.533417 6.995101 6.171544 3.814728 4.496091 2.471469 5.100739 5.963528 1.408408 2.828889 5.637388 0.000000 2.927511 5.494027 4.309179 7.421703 5.838993 3.815611 5.051195 2.471137 4.463298 6.199475 2.828385 1.408707 6.995466 2.456601 0.000000 1.963066 5.384002 5.412010 7.789160 6.567539 4.304877 5.297443 2.837281 5.303307 6.647194 2.432039 2.432414 6.817951 1.410309 1.410154 0.000000 8.519440 2.417267 7.257679 4.405833 5.795423 4.861123 3.723689 5.297867 6.042127 4.490560 4.652501 6.720291 1.522943 5.655481 7.454604 6.987498 0.000000 9.387509 4.585825 2.679261 2.731907 1.020167 3.339574 3.305532 4.703639 2.165068 2.151436 5.857655 5.214162 5.155430 7.140736 6.621677 7.453833 6.641537 0.000000 5.087276 2.195164 5.119277 5.134820 4.897767 2.740508 2.775583 2.185376 4.245008 4.290724 1.091794 3.442616 3.477564 2.162697 3.920151 3.418770 3.584018 5.917710 0.000000 5.093724 5.065373 2.200698 6.100282 4.108232 2.739636 4.131153 2.183825 2.682842 4.843180 3.442459 1.093021 6.515438 3.921900 2.166421 3.421726 7.389107 4.724774 4.351187 0.000000 9.142061 2.129751 6.120540 2.591877 4.276429 4.113283 2.783621 5.049512 4.881640 2.927975 4.967135 6.415126 1.103306 6.244981 7.451929 7.366766 2.199000 4.972876 4.134079 6.807068 0.000000 9.143257 2.129613 6.127331 2.599399 4.284061 4.117386 2.787667 5.052279 4.887873 2.935368 4.965993 6.420095 1.103357 6.243866 7.456071 7.368324 2.198880 4.981376 4.129417 6.814000 1.791489 0.000000 3.026129 4.681581 6.581146 7.599547 7.038006 4.693711 5.159584 3.461352 6.064713 6.669308 2.175137 3.922539 5.861160 1.093657 3.446797 2.179505 5.588083 8.032378 2.492323 5.015545 6.519805 6.516470 0.000000 3.032138 6.539288 4.686712 8.284088 6.515128 4.694115 5.999595 3.460333 5.096572 7.038955 3.921992 2.174323 8.044879 3.447305 1.093610 2.180151 8.542944 7.200942 5.013751 2.495340 8.471520 8.476835 4.349964 0.000000 9.587506 3.391516 8.157729 4.790134 6.502428 5.838032 4.608840 6.372127 6.917922 5.132596 5.757627 7.798598 2.157500 6.743898 8.557499 8.086141 1.105131 7.263987 4.688000 8.432092 2.543827 2.545578 6.625403 9.644818 0.000000 8.103504 2.672155 7.405149 4.956565 6.133179 4.969224 3.982722 5.221226 6.235037 4.907144 4.435898 6.606450 2.179023 5.312532 7.229260 6.663966 1.103340 7.018976 3.373960 7.344651 3.114127 2.545701 5.156891 8.315743 1.789461 0.000000 8.097434 2.669551 7.396901 4.952708 6.126366 4.962767 3.977573 5.214603 6.227716 4.901666 4.432623 6.597623 2.178682 5.309067 7.220616 6.657585 1.103337 7.011835 3.374978 7.334567 2.547172 3.113786 5.156258 8.305994 1.789466 1.793143 0.000000 C12H10BrNO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.03729999999985 AuxInfo=1/0/N:17,13,11,12,14,15,8,16,6,7,9,10,1,5,3,4,2/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.1,16.1/rA:27BrOO1O1NC3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHH/rB:;;;;;s2s6;s6;s3s5s6;s4s5s7;s8;s8;s2;s11;s12;s1s14s15;s13;s5;s11;s12;s13;s13;s14;s15;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6736767 0.1509520 0.1235149 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= 7381 NPrTT= 37773 LenC2= 6729 LenP2D= 22326. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 191 RedAO= T EigKep= 6.23D-04 NBF= 191 NBsUse= 191 1.00D-06 EigRej= -1.00D+00 NBFU= 191 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= 187 187 187 187 187 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -755.810678553332 -755.893321292089 -0.082642738757 -756.030850543334 -0.137529251245 -755.164883715698 0.865966827636 -756.073481015308 -0.908597299610 -756.142436837602 -0.068955822294 -756.151393302434 -0.008956464832 -756.152850212386 -0.001456909952 -756.152915646670 -0.000065434283 -756.152931247296 -0.000015600626 -756.152934389180 -0.000003141884 -756.152934435745 -0.000000046565 -756.152934476875 -0.000000041129 -756.152934480288 -0.000000003413 -756.152934480460 -0.000000000172 -756.152934480494 -0.000000000035 -756.152934480 16 7.437684862638e+02 -3.948358830623e+03 1.353836076073e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=171783115. IVT= 130651 IEndB= 130651 NGot= 939524096 MDV= 771279830 LenX= 771279830 LenY= 771242908 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= 18336 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523631 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=171660756. 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= 18336 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 82 vectors produced by pass 0 Test12= 9.36D-15 1.19D-09 XBig12= 1.37D+03 2.97D+01. AX will form 82 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.36D-15 1.19D-09 XBig12= 5.13D+02 4.96D+00. 81 vectors produced by pass 2 Test12= 9.36D-15 1.19D-09 XBig12= 2.02D+00 2.76D-01. 81 vectors produced by pass 3 Test12= 9.36D-15 1.19D-09 XBig12= 2.67D-03 6.05D-03. 68 vectors produced by pass 4 Test12= 9.36D-15 1.19D-09 XBig12= 5.80D-07 1.04D-04. 18 vectors produced by pass 5 Test12= 9.36D-15 1.19D-09 XBig12= 7.31D-11 1.02D-06. 2 vectors produced by pass 6 Test12= 9.36D-15 1.19D-09 XBig12= 5.85D-15 6.56D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 413 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 313.680 12.935 178.837 -0.051 -0.153 69.031 660.161 108.663 400.835 -0.204 -0.529 105.086 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1613S 2018-02-16T10:35:25.000+01:00 -18.83414 -18.78861 -18.78169 -14.06185 -10.04913 -10.04285 -10.00568 -9.97688 -9.96840 -9.94923 -9.94012 -9.92522 -9.92390 -9.91995 -9.91744 -9.91051 -1.01451 -0.99565 -0.98377 -0.89661 -0.80721 -0.77268 -0.74661 -0.71675 -0.69327 -0.68208 -0.63158 -0.60772 -0.57738 -0.56770 -0.54934 -0.53386 -0.48450 -0.48032 -0.46661 -0.45746 -0.43273 -0.42629 -0.41929 -0.40812 -0.39613 -0.38951 -0.38278 -0.37269 -0.37160 -0.36412 -0.36405 -0.35001 -0.33711 -0.32696 -0.32481 -0.31318 -0.29153 -0.27104 -0.25784 -0.25495 -0.24884 -0.24250 -0.23457 -0.20537 -0.13883 -0.06029 -0.05226 -0.04800 -0.00663 0.01538 0.02773 0.04342 0.05107 0.05508 0.05774 0.06980 0.09071 0.10074 0.10331 0.12064 0.12630 0.13663 0.14783 0.15032 0.15481 0.16116 0.16849 0.17533 0.17555 0.17819 0.19542 0.19948 0.21890 0.22440 0.22769 0.25050 0.25184 0.25394 0.26546 0.26972 0.27572 0.28215 0.28745 0.29377 0.31441 0.31882 0.32200 0.32487 0.33178 0.33291 0.34625 0.34833 0.36647 0.36753 0.38043 0.38175 0.38610 0.40378 0.40927 0.42471 0.42735 0.43087 0.43621 0.43670 0.45566 0.46180 0.48190 0.48764 0.48955 0.50100 0.51402 0.53215 0.54501 0.54819 0.57602 0.57969 0.61944 0.64180 0.65646 0.68374 0.70555 0.71273 0.76363 0.76727 0.76884 0.79688 0.81302 0.82296 0.82610 0.83803 0.85096 0.87327 0.89074 0.91380 0.92653 0.94196 0.96005 0.98805 1.00810 1.02920 1.03844 1.05393 1.05587 1.08130 1.08157 1.10060 1.14731 1.15510 1.23111 1.25192 1.27679 1.30215 1.37436 1.40772 1.47316 1.66599 1.70960 1.79483 7.51464 22.24164 22.43075 22.46888 22.48644 22.51351 22.56059 22.57259 22.60871 22.65362 22.69714 22.74208 22.77599 31.46042 41.50758 41.51522 41.55826 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 Br O O O N C C C C C C C C C C C C H H H H H H H H H H 0.011851 -0.256873 -0.216621 -0.212948 -0.412149 0.006933 0.085415 0.388890 0.129030 0.133830 -0.379581 -0.370726 -0.213001 -0.187911 -0.194132 -0.228117 -0.681749 0.351725 0.288021 0.295333 0.238884 0.238814 0.248769 0.250936 0.221482 0.231904 0.231991 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br O O O N C C C C C C C C C C C C 0.011851 -0.256873 -0.216621 -0.212948 -0.060424 0.006933 0.085415 0.388890 0.129030 0.133830 -0.091560 -0.075393 0.264697 0.060858 0.056804 -0.228117 0.003629 0.00000 1.06796977e+00 1.03702009e+00 2.62353204e-03 3.13680188e+02 1.29353818e+01 1.78836891e+02 -5.12098006e-02 -1.52841923e-01 6.90311417e+01 -0.0006 0.0004 0.0006 0.7801 1.7076 5.7285 33.0656 41.9706 61.4306 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.0446 41.9696 61.4294 74.0753 77.9249 113.3213 144.5160 156.6673 193.3630 213.6215 228.4091 239.8144 299.6125 316.2231 332.5594 356.8475 377.8493 408.5146 435.6437 470.9836 555.5474 582.4801 585.0492 621.6468 628.4888 689.7306 706.4303 714.3763 726.9981 759.0619 782.5514 800.6425 839.0192 852.6399 899.2291 976.1743 985.7053 992.7585 993.9661 1011.8935 1066.1147 1093.9024 1110.0875 1125.6915 1131.7994 1191.9889 1206.7316 1254.9032 1293.0790 1302.2037 1306.9485 1323.1637 1357.7559 1373.9183 1401.3552 1404.1541 1461.1669 1462.2780 1474.9416 1483.7412 1555.3659 1590.3565 1605.1564 1641.3145 1665.2208 2997.6118 3026.1877 3087.1433 3095.1380 3115.2744 3160.3628 3163.4406 3178.1342 3190.2323 3588.2789 3.7047 6.9064 5.8634 5.5454 1.8045 7.2512 5.7174 12.4262 14.1152 5.0415 7.0785 1.2572 4.5110 4.7963 7.7696 8.1548 7.5936 2.9624 6.6710 4.6262 4.7898 1.0806 6.0914 7.6287 10.3324 6.7682 4.9894 5.1040 7.8354 6.2824 5.4914 1.0964 1.2864 1.5448 5.8058 1.3456 3.1895 1.3448 4.8166 2.8205 2.5598 4.1110 2.1966 1.4312 1.7024 5.0647 1.1832 1.1384 5.4850 1.9962 1.3712 2.3062 2.9973 2.3080 1.2685 3.1384 1.0860 1.0398 2.3590 1.0675 7.1482 6.1908 8.8496 7.5144 12.3827 1.0360 1.0583 1.1054 1.0982 1.1053 1.0892 1.0900 1.0965 1.0953 1.0806 0.0024 0.0072 0.0130 0.0179 0.0065 0.0549 0.0704 0.1797 0.3109 0.1356 0.2176 0.0426 0.2386 0.2826 0.5063 0.6118 0.6388 0.2913 0.7459 0.6046 0.8710 0.2160 1.2284 1.7370 2.4046 1.8971 1.4670 1.5347 2.4399 2.1327 1.9814 0.4141 0.5335 0.6617 2.7660 0.7555 1.8258 0.7809 2.8037 1.7015 1.7142 2.8983 1.5948 1.0686 1.2848 4.2398 1.0151 1.0563 5.4035 1.9944 1.3800 2.3789 3.2555 2.5669 1.4677 3.6458 1.3660 1.3099 3.0236 1.3846 10.1885 9.2254 13.4341 11.9269 20.2306 5.4846 5.7100 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