Gaussian 09 GINC-KIMIK2035 CBGUSER 000021611 EM64L-G09RevD.01 26-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 258.0271999999998 0 1 AuxInfo=1/0/N:14,15,8,11,12,13,5,6,7,9,10,1,4,2,3/E:(1,2)(4,5)(8,9)(10,11)(14,15)/CRV:1.3,2.3,4.3,5.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:25BrO1O1NCC3C3CC3C3C3C3CC3C3HHHHHHHHHH/rB:;;;s4;;s6;s5;s2s4s6;s3s4s7;s6;s7;s1s8;s11;s12s14;s5;s5;s8;s8;s11;s12;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32584.inp" -scrdir="/scratch/" chk=000021611.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000021611 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 16 16 14 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 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 11 11 12 12 13 13 14 14 15 13 9 10 5 9 10 8 16 17 7 9 11 10 12 13 18 19 14 20 15 21 22 23 15 24 25 1.9482 1.217 1.217 1.4494 1.379 1.3789 1.5249 1.096 1.0962 1.3871 1.4624 1.3797 1.4626 1.3798 1.521 1.098 1.0978 1.3978 1.0837 1.3978 1.0836 1.0933 1.0933 1.4098 1.0869 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 9 4 4 4 8 8 16 7 7 9 6 6 10 5 5 5 13 13 18 2 2 4 3 3 4 6 6 14 7 7 15 1 1 1 8 8 22 11 11 15 12 12 14 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 9 10 10 8 16 17 16 17 17 9 11 11 10 12 12 13 18 19 18 19 19 4 6 6 4 7 7 14 20 20 15 21 21 8 22 23 22 23 23 15 24 24 14 25 25 123.7294 123.7172 112.5534 112.3704 108.584 108.1686 109.7304 109.5942 108.2954 108.0525 121.9497 129.9977 108.0658 121.9466 129.9875 112.2508 109.2692 109.4212 109.8467 109.9317 105.921 130.144 124.1838 105.6721 130.3526 123.9929 105.6544 117.1091 121.9661 120.9247 117.1081 121.9705 120.9213 109.7172 106.5481 106.7803 111.9447 111.953 109.6254 120.9448 119.6593 119.396 120.9416 119.6655 119.3929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 10 10 10 5 5 10 10 5 5 9 9 4 4 4 16 16 16 17 17 17 9 9 11 11 7 7 11 11 7 7 9 9 6 6 12 12 6 6 10 10 5 5 5 18 18 18 19 19 19 6 6 20 20 7 7 21 21 11 11 24 24 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 14 5 5 5 5 5 5 9 9 9 9 10 10 10 10 8 8 8 8 8 8 8 8 8 7 7 7 7 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 8 16 17 8 16 17 2 6 2 6 3 7 3 7 13 18 19 13 18 19 13 18 19 10 12 10 12 2 4 2 4 14 20 14 20 3 4 3 4 15 21 15 21 1 22 23 1 22 23 1 22 23 15 24 15 24 14 25 14 25 12 25 12 25 92.9811 -28.5884 -145.9049 -87.0287 151.4019 34.0854 -0.3182 179.5614 179.6905 -0.4298 0.3285 -179.5621 -179.6802 0.4291 178.9646 56.8498 -58.7053 -60.1225 177.7627 62.2076 58.6717 -63.4431 -178.9982 -0.001 179.9173 -179.926 -0.0077 -179.8596 0.2516 0.0573 -179.8315 -0.0274 179.9786 -179.9343 0.0717 179.8506 -0.2499 -0.059 179.8405 0.0296 -179.963 179.9282 -0.0644 -178.0798 -60.0071 63.5532 -56.294 61.7786 -174.6611 59.8802 177.9529 -58.4868 0.0399 -179.9883 -179.966 0.0057 -0.0165 179.9944 179.9762 -0.0129 -0.0186 179.9705 -179.9904 -0.0013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 145 150 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= 30465 LenC2= 5571 LenP2D= 18968. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 171 RedAO= T EigKep= 6.39D-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 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00169 0.00436 0.00476 0.01468 0.01582 0.01721 0.01911 0.01976 0.02013 0.02027 0.02064 0.02096 0.02234 0.02244 0.02257 0.03865 0.04305 0.04400 0.04587 0.05284 0.05508 0.05661 0.07966 0.09603 0.11912 0.12619 0.14552 0.15995 0.15999 0.16000 0.16000 0.16115 0.17379 0.22000 0.22065 0.22389 0.22422 0.22861 0.23969 0.24528 0.24993 0.24997 0.25003 0.25973 0.29091 0.30547 0.33910 0.34046 0.34126 0.34229 0.34427 0.34518 0.34619 0.35160 0.35169 0.35525 0.35559 0.36696 0.40162 0.41015 0.42926 0.43647 0.45725 0.47985 0.48065 0.48267 0.50492 0.92345 0.96711 RFO step: Lambda=-2.29507500D-07. 1 2 3 0.00242603 0.00000320 0.00000000 0.00000230 0.00000036 0.00000036 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 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 3.83982 2.37301 2.37303 2.77199 2.69716 2.69691 2.93748 2.08802 2.08793 2.67792 2.83177 2.65039 2.83206 2.65036 2.89115 2.08705 2.08699 2.68277 2.06818 2.68282 2.06816 2.08114 2.08118 2.67959 2.06959 2.06960 2.16321 2.16379 1.95586 1.94753 1.87744 1.87788 1.92635 1.92711 1.90598 1.89333 2.11984 2.27001 1.89345 2.11968 2.27005 1.92652 1.90803 1.90713 1.91867 1.91901 1.88391 2.17803 2.26402 1.84113 2.17834 2.26384 1.84099 2.05138 2.10877 2.12303 2.05143 2.10883 2.12292 1.93402 1.82546 1.82548 1.97015 1.97008 1.92774 2.11200 2.08808 2.08310 2.11204 2.08807 2.08307 1.55318 -0.56208 -2.61354 -1.55877 2.60917 0.55770 0.02752 -3.11934 -3.14060 -0.00428 -0.02742 3.11965 3.14072 0.00460 -3.14134 1.02929 -1.02895 -1.05479 3.11585 1.05761 1.05424 -1.05832 -3.11656 0.00055 -3.14072 -3.14153 0.00038 3.13814 0.00217 -0.00291 -3.13887 0.00082 -3.14105 -3.14138 -0.00007 -3.13881 -0.00306 0.00243 3.13818 -0.00122 3.14071 3.14077 -0.00049 3.13874 -1.10359 1.09790 -1.03825 1.00261 -3.07908 1.03344 3.07429 -1.00739 -0.00116 3.14031 3.14072 -0.00099 0.00088 -3.14034 -3.14105 0.00091 0.00031 3.14154 -3.14116 0.00007 -0.00006 0.00015 0.00013 0.00014 0.00005 0.00008 -0.00007 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00007 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00002 -0.00002 -0.00003 0.00001 0.00001 0.00001 0.00003 -0.00001 -0.00002 0.00002 0.00000 -0.00002 -0.00007 0.00002 0.00003 0.00001 0.00000 0.00000 -0.00006 0.00009 -0.00003 -0.00006 0.00010 -0.00003 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00002 0.00004 0.00001 0.00000 -0.00003 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00002 0.00002 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00002 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 -0.00037 0.00019 0.00016 0.00021 0.00006 0.00015 -0.00008 0.00001 0.00000 0.00000 0.00025 0.00007 0.00024 0.00006 0.00028 -0.00004 -0.00005 0.00008 -0.00001 0.00009 -0.00001 0.00007 0.00006 -0.00006 0.00002 0.00002 -0.00009 -0.00012 0.00020 -0.00003 0.00002 -0.00042 0.00019 0.00019 0.00003 0.00006 -0.00001 -0.00005 0.00006 0.00000 -0.00007 -0.00012 0.00001 0.00014 -0.00008 -0.00009 0.00014 -0.00022 0.00037 -0.00015 -0.00022 0.00039 -0.00017 0.00000 -0.00007 0.00007 -0.00001 -0.00008 0.00008 0.00020 0.00017 0.00006 -0.00010 -0.00008 -0.00021 0.00001 0.00005 -0.00006 0.00000 0.00006 -0.00006 -0.00330 -0.00353 -0.00336 -0.00327 -0.00350 -0.00333 0.00017 0.00023 0.00014 0.00019 -0.00041 -0.00014 -0.00038 -0.00011 -0.00010 0.00006 -0.00019 0.00004 0.00020 -0.00006 0.00032 0.00049 0.00023 0.00014 0.00008 0.00008 0.00002 -0.00015 -0.00020 -0.00008 -0.00013 0.00001 0.00003 -0.00006 -0.00005 0.00027 -0.00002 0.00033 0.00004 -0.00004 0.00002 -0.00011 -0.00004 0.00060 0.00089 0.00045 0.00050 0.00078 0.00034 0.00056 0.00084 0.00040 -0.00003 0.00000 -0.00005 -0.00002 0.00003 0.00006 -0.00004 -0.00001 0.00001 -0.00003 -0.00002 -0.00005 -0.00009 0.00001 -0.00001 0.00019 0.00000 0.00008 -0.00018 -0.00001 0.00001 -0.00002 -0.00012 -0.00004 -0.00015 -0.00003 0.00000 0.00001 -0.00001 -0.00005 0.00001 -0.00006 0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00008 0.00002 -0.00009 0.00000 0.00017 -0.00018 -0.00001 -0.00008 0.00011 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00026 0.00001 0.00015 -0.00001 -0.00004 0.00017 -0.00004 0.00000 0.00004 -0.00004 0.00001 0.00003 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00003 0.00004 0.00008 0.00010 -0.00012 -0.00011 0.00004 0.00001 -0.00005 0.00005 -0.00001 -0.00005 0.00005 -0.00122 -0.00132 -0.00144 -0.00171 -0.00182 -0.00194 0.00037 -0.00050 0.00082 -0.00005 0.00098 0.00011 0.00053 -0.00033 0.00017 0.00035 0.00005 0.00038 0.00056 0.00026 0.00046 0.00064 0.00034 -0.00065 -0.00046 -0.00044 -0.00025 -0.00048 0.00045 -0.00072 0.00021 0.00015 0.00001 0.00041 0.00027 -0.00031 0.00061 -0.00052 0.00040 0.00019 -0.00002 0.00042 0.00021 0.00057 0.00062 0.00049 0.00040 0.00045 0.00032 0.00058 0.00063 0.00050 0.00001 -0.00008 0.00015 0.00006 -0.00003 -0.00011 0.00018 0.00010 -0.00007 0.00001 0.00002 0.00011 -0.00047 0.00020 0.00015 0.00040 0.00006 0.00023 -0.00026 0.00000 0.00001 -0.00002 0.00012 0.00003 0.00009 0.00003 0.00027 -0.00002 -0.00005 0.00003 0.00001 0.00003 0.00001 0.00007 0.00004 -0.00005 0.00001 0.00001 0.00000 -0.00010 0.00011 -0.00003 0.00019 -0.00060 0.00019 0.00010 0.00014 0.00007 -0.00002 -0.00005 0.00006 0.00001 -0.00008 -0.00038 0.00002 0.00029 -0.00009 -0.00013 0.00031 -0.00026 0.00037 -0.00011 -0.00026 0.00040 -0.00013 0.00000 -0.00010 0.00010 -0.00001 -0.00010 0.00011 0.00024 0.00025 0.00016 -0.00022 -0.00019 -0.00017 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00452 -0.00485 -0.00480 -0.00498 -0.00532 -0.00527 0.00054 -0.00027 0.00096 0.00014 0.00056 -0.00003 0.00015 -0.00045 0.00007 0.00041 -0.00014 0.00042 0.00076 0.00020 0.00078 0.00112 0.00057 -0.00052 -0.00038 -0.00037 -0.00023 -0.00063 0.00024 -0.00080 0.00008 0.00016 0.00004 0.00035 0.00022 -0.00004 0.00059 -0.00019 0.00044 0.00014 0.00000 0.00031 0.00017 0.00117 0.00151 0.00093 0.00090 0.00123 0.00066 0.00114 0.00147 0.00090 -0.00002 -0.00009 0.00011 0.00004 0.00000 -0.00005 0.00014 0.00009 -0.00006 -0.00001 0.00000 0.00005 3.83935 2.37321 2.37318 2.77239 2.69722 2.69714 2.93722 2.08802 2.08794 2.67790 2.83190 2.65042 2.83215 2.65040 2.89142 2.08703 2.08694 2.68281 2.06818 2.68286 2.06817 2.08120 2.08123 2.67953 2.06960 2.06961 2.16321 2.16369 1.95597 1.94750 1.87763 1.87727 1.92654 1.92721 1.90612 1.89340 2.11982 2.26996 1.89352 2.11970 2.26997 1.92614 1.90805 1.90742 1.91858 1.91888 1.88422 2.17777 2.26439 1.84101 2.17808 2.26424 1.84086 2.05138 2.10867 2.12313 2.05142 2.10873 2.12304 1.93426 1.82571 1.82564 1.96993 1.96990 1.92756 2.11201 2.08809 2.08309 2.11204 2.08809 2.08306 1.54866 -0.56693 -2.61834 -1.56375 2.60385 0.55243 0.02807 -3.11961 -3.13964 -0.00414 -0.02685 3.11962 3.14086 0.00415 -3.14127 1.02971 -1.02909 -1.05437 3.11661 1.05781 1.05502 -1.05719 -3.11599 0.00003 -3.14110 3.14128 0.00015 3.13751 0.00242 -0.00371 -3.13880 0.00099 -3.14102 -3.14103 0.00016 -3.13884 -0.00247 0.00224 3.13862 -0.00108 3.14071 3.14108 -0.00032 3.13991 -1.10209 1.09884 -1.03735 1.00384 -3.07842 1.03458 3.07577 -1.00649 -0.00118 3.14023 3.14083 -0.00095 0.00088 -3.14039 -3.14091 0.00100 0.00025 3.14153 -3.14115 0.00012 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000154 0.000031 0.008349 0.002426 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.978913e-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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 11 11 12 12 13 13 14 14 15 13 9 10 5 9 10 8 16 17 7 9 11 10 12 13 18 19 14 20 15 21 22 23 15 24 25 2.0319 1.2557 1.2558 1.4669 1.4273 1.4271 1.5544 1.1049 1.1049 1.4171 1.4985 1.4025 1.4987 1.4025 1.5299 1.1044 1.1044 1.4197 1.0944 1.4197 1.0944 1.1013 1.1013 1.418 1.0952 1.0952 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 5 5 9 4 4 4 8 8 16 7 7 9 6 6 10 5 5 5 13 13 18 2 2 4 3 3 4 6 6 14 7 7 15 1 1 1 8 8 22 11 11 15 12 12 14 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 9 10 10 8 16 17 16 17 17 9 11 11 10 12 12 13 18 19 18 19 19 4 6 6 4 7 7 14 20 20 15 21 21 8 22 23 22 23 23 15 24 24 14 25 25 123.9428 123.9759 112.0625 111.5851 107.5692 107.5944 110.372 110.415 109.2044 108.48 121.4577 130.0623 108.487 121.4488 130.0643 110.3814 109.3221 109.2703 109.9316 109.9513 107.9403 124.7917 129.7187 105.4887 124.8094 129.7086 105.4811 117.5356 120.8237 121.6407 117.5381 120.8273 121.6345 110.8114 104.5914 104.5923 112.8816 112.8775 110.4511 121.0085 119.6384 119.3531 121.0112 119.6379 119.3509 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 10 10 10 5 5 10 10 5 5 9 9 4 4 4 16 16 16 17 17 17 9 9 11 11 7 7 11 11 7 7 9 9 6 6 12 12 6 6 10 10 5 5 5 18 18 18 19 19 19 6 6 20 20 7 7 21 21 11 11 24 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 14 14 14 5 5 5 5 5 5 9 9 9 9 10 10 10 10 8 8 8 8 8 8 8 8 8 7 7 7 7 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 8 16 17 8 16 17 2 6 2 6 3 7 3 7 13 18 19 13 18 19 13 18 19 10 12 10 12 2 4 2 4 14 20 14 20 3 4 3 4 15 21 15 21 1 22 23 1 22 23 1 22 23 15 24 15 24 14 25 14 25 12 25 12 88.9904 -32.2046 -149.7449 -89.3108 149.4942 31.9539 1.577 -178.725 -179.943 -0.2451 -1.5708 178.7429 179.9498 0.2635 -179.9856 58.9741 -58.9544 -60.4348 178.5249 60.5965 60.4032 -60.6371 -178.5655 0.0314 -179.9502 180.0033 0.0217 179.802 0.1245 -0.1667 -179.8442 0.0472 -179.9691 -179.9876 -0.0039 -179.8403 -0.1752 0.1391 179.8043 -0.0702 179.9492 179.9526 -0.0279 179.8363 -63.2313 62.9053 -59.4872 57.4452 -176.4182 59.2116 176.1441 -57.7194 -0.0664 179.9266 179.9501 -0.0569 0.0504 -179.9285 -179.9692 0.0519 0.018 179.997 -179.975 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 258.0271999999998 AuxInfo=1/0/N:14,15,8,11,12,13,5,6,7,9,10,1,4,2,3/E:(1,2)(4,5)(8,9)(10,11)(14,15)/CRV:1.3,2.3,4.3,5.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:25BrO1O1NCC3C3CC3C3C3C3CC3C3HHHHHHHHHH/rB:;;;s4;;s6;s5;s2s4s6;s3s4s7;s6;s7;s1s8;s11;s12s14;s5;s5;s8;s8;s11;s12;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.206360 0.000000 6.017459 4.633222 0.000000 5.313052 2.355174 2.357039 0.000000 4.257189 2.981159 2.984431 1.449360 0.000000 7.206691 2.370528 3.469840 2.264888 3.671524 0.000000 7.157646 3.470448 2.368699 2.264750 3.671402 1.387120 0.000000 2.847590 3.703584 3.614065 2.471490 1.524896 4.485796 4.462981 0.000000 6.095953 1.217002 3.480214 1.379033 2.494401 1.462353 2.306463 3.359566 0.000000 5.999598 3.479398 1.216999 1.378911 2.494152 2.306881 1.462626 3.308956 2.293860 0.000000 8.377246 3.033335 4.730478 3.618593 4.983785 1.379674 2.419306 5.741718 2.575964 3.628859 0.000000 8.290521 4.731721 3.030078 3.618508 4.983698 2.419340 1.379754 5.705164 3.628523 2.576179 2.847276 0.000000 1.948242 4.859327 4.768157 3.819274 2.528922 5.932435 5.909255 1.521044 4.706622 4.658115 7.185847 7.146604 0.000000 9.372643 4.403251 5.088786 4.580155 6.016365 2.369559 2.751468 6.755398 3.785758 4.191454 1.397769 2.442941 8.241019 0.000000 9.334348 5.091065 4.400229 4.580155 6.016364 2.751482 2.369648 6.740040 4.191160 3.786062 2.442946 1.397807 8.224107 1.409825 0.000000 4.590220 2.679490 3.956528 2.077081 1.095972 3.990449 4.295719 2.157515 2.622639 3.325864 5.173036 5.652763 2.775660 6.345016 6.544569 0.000000 4.557627 3.920864 2.720793 2.071960 1.096171 4.281385 3.992045 2.155928 3.303975 2.637746 5.633748 5.179442 2.762215 6.532041 6.343171 1.776797 0.000000 2.972575 4.326532 3.124956 2.701736 2.153133 4.571750 4.267699 1.097996 3.733610 3.081493 5.844329 5.351616 2.157124 6.679801 6.472094 3.061141 2.503599 0.000000 3.007460 3.274384 4.241466 2.718067 2.154959 4.322338 4.566346 1.097835 3.171035 3.693567 5.426634 5.822439 2.158084 6.518933 6.685863 2.499496 3.061545 1.752757 0.000000 8.659730 2.905794 5.626862 4.166122 5.394588 2.158904 3.408332 6.114655 2.900287 4.462757 1.083656 3.930932 7.490925 2.164466 3.428509 5.389574 6.154074 6.365331 5.658224 0.000000 8.511461 5.627633 2.901926 4.166015 5.394481 3.408361 2.158989 6.054103 4.462429 2.900424 3.930892 1.083616 7.424532 3.428451 2.164431 6.180177 5.405687 5.549956 6.313231 5.014548 0.000000 2.490849 5.528227 4.659004 4.147837 2.806179 6.378712 6.166379 2.179874 5.229419 4.789713 7.700606 7.337087 1.093311 8.675941 8.518539 3.152159 2.591533 2.530920 3.081126 8.102103 7.484457 0.000000 2.494171 4.751541 5.498359 4.177156 2.833976 6.212343 6.393136 2.179981 4.852864 5.226714 7.394314 7.704224 1.093316 8.560613 8.694895 2.637537 3.175562 3.079307 2.511561 7.560367 8.087053 1.787071 0.000000 10.326531 5.158718 6.168973 5.610954 7.031831 3.360970 3.838249 7.751157 4.707750 5.277066 2.153788 3.419250 9.233996 1.086937 2.161797 7.293231 7.581418 7.700315 7.440256 2.492578 4.316609 9.709796 9.510519 0.000000 10.265503 6.171400 5.155432 5.611053 7.031929 3.838346 3.361186 7.727728 5.276861 4.708152 3.419300 2.153960 9.207565 2.161835 1.087023 7.596815 7.294327 7.382207 7.696192 4.316694 2.492686 9.461882 9.722277 2.476847 0.000000 1.1955642 0.1615198 0.1531560 -9.95565 -9.95431 -9.93281 -9.93258 -9.93226 -9.93220 -9.93122 -9.93083 -9.91702 -1.01872 -0.99898 -0.92277 -0.82442 -0.78164 -0.75451 -0.71669 -0.70581 -0.64873 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.77449 -18.77448 -14.06672 -10.02743 -10.02738 -9.95565 -9.95431 -9.93281 -9.93258 -9.93226 -9.93220 -9.93122 -9.93083 -9.91702 -1.01872 -0.99898 -0.92277 -0.82442 -0.78164 -0.75451 -0.71669 -0.70581 -0.64873 -0.63630 -0.58757 -0.58166 -0.56152 -0.52809 -0.48351 -0.47276 -0.45780 -0.44783 -0.43984 -0.41741 -0.41642 -0.39979 -0.39472 -0.39172 -0.37970 -0.37676 -0.36300 -0.35249 -0.34872 -0.33591 -0.33398 -0.31774 -0.26744 -0.25994 -0.25457 -0.24727 -0.24387 -0.24125 -0.23250 -0.12080 -0.07488 -0.04188 -0.01810 0.02521 0.03696 0.04049 0.05211 0.07923 0.09117 0.10390 0.10843 0.11189 0.12147 0.12766 0.13038 0.13355 0.13584 0.15248 0.15442 0.17349 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-0.10491 -0.01050 -0.04028 -0.04321 0.02658 -0.00022 0.00761 0.02497 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.21196 0.77092 1.23403 1.36367 1.06895 0.43730 0.54372 0.27990 0.02683 0.02485 0.02151 1.13246 0.85919 0.97507 0.83980 1.30301 1.07910 1.01791 0.40954 0.20723 0.35384 1.13246 0.85919 0.97505 0.84007 1.29960 1.08419 1.01620 0.40432 0.21309 0.35232 1.15912 0.83097 0.82807 0.67144 1.00084 0.99409 1.13745 0.13111 -0.00041 0.41317 1.17422 0.81425 0.73329 0.62785 0.76483 0.99046 0.91893 0.02680 0.18038 0.13045 1.17423 0.81369 0.75490 0.44358 0.92217 0.93962 0.80404 -0.00413 -0.19564 0.20790 1.17423 0.81369 0.75493 0.44414 0.92079 0.94150 0.80330 -0.00294 -0.19864 0.20827 1.17425 0.81422 0.72872 0.58931 0.84264 0.95465 0.88978 0.00117 0.19075 0.14154 1.17439 0.81384 0.79538 0.15677 0.91702 0.87598 0.76315 0.17061 0.09125 0.16080 1.17439 0.81384 0.79517 0.15754 0.91956 0.87292 0.76416 0.16536 0.09529 0.16012 1.17434 0.81399 0.75601 0.53619 0.91311 0.96969 0.75339 0.04903 0.19067 0.19615 1.17434 0.81399 0.75601 0.53601 0.91303 0.96977 0.75340 0.04963 0.19018 0.19629 1.17435 0.81418 0.72264 0.81812 0.84843 0.97467 0.80833 0.10334 0.33706 0.13004 1.17441 0.81412 0.75975 0.51268 0.93308 0.92324 0.75633 0.12143 -0.00939 0.22962 1.17441 0.81412 0.75975 0.51276 0.93173 0.92498 0.75585 0.11343 0.00110 0.22722 0.51336 0.24326 0.51383 0.24516 0.51359 0.22595 0.51391 0.23051 0.51584 0.20841 0.51583 0.20822 0.51405 0.19691 0.51404 0.19707 0.51834 0.23877 0.51831 0.23881 3.2674 0.0979 0.9639 3.4080 -90.2966 -106.2575 -96.5219 -1.4729 -11.6826 0.2897 7.3954 -8.5655 1.1701 -1.4729 -11.6826 0.2897 311.2512 0.9522 45.7679 81.8382 5.1090 39.4402 51.8767 1.5900 4.6976 -0.9549 -6075.9299 -889.2929 -413.4450 -39.4498 -464.5865 -26.6719 -4.1071 -186.3632 -4.7458 -1047.5563 -1045.3469 -207.7936 -0.1276 -85.1742 -2.4397 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.0271999999998 AuxInfo=1/0/N:14,15,8,11,12,13,5,6,7,9,10,1,4,2,3/E:(1,2)(4,5)(8,9)(10,11)(14,15)/CRV:1.3,2.3,4.3,5.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:25BrO1O1NCC3C3CC3C3C3C3CC3C3HHHHHHHHHH/rB:;;;s4;;s6;s5;s2s4s6;s3s4s7;s6;s7;s1s8;s11;s12s14;s5;s5;s8;s8;s11;s12;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.174581 0.000000 6.187134 4.708330 0.000000 5.442389 2.378938 2.379020 0.000000 4.366718 2.968817 2.969693 1.466871 0.000000 7.345116 2.495467 3.591695 2.329157 3.752868 0.000000 7.348442 3.591515 2.495516 2.329059 3.752973 1.417094 0.000000 2.945929 3.641557 3.647703 2.499141 1.554450 4.537162 4.538715 0.000000 6.197333 1.255741 3.566979 1.427277 2.554770 1.498511 2.366410 3.387035 0.000000 6.203464 3.566855 1.255753 1.427144 2.555047 2.366639 1.498663 3.390173 2.367293 0.000000 8.512433 3.205452 4.882582 3.706536 5.089811 1.402526 2.459609 5.805987 2.630210 3.706625 0.000000 8.518506 4.882370 3.205463 3.706428 5.090014 2.459489 1.402512 5.808616 3.706342 2.630358 2.880770 0.000000 2.031944 4.773929 4.779410 3.838010 2.532489 5.988187 5.989533 1.529929 4.732346 4.734924 7.255463 7.257873 0.000000 9.544450 4.593887 5.270792 4.685906 6.139652 2.413192 2.798819 6.843475 3.863663 4.276291 1.419661 2.469916 8.336047 0.000000 9.547173 5.270624 4.593944 4.685849 6.139723 2.798684 2.413237 6.844602 4.276003 3.863864 2.469858 1.419689 8.337102 1.417976 0.000000 4.686852 2.648186 3.935743 2.085925 1.104931 4.066147 4.368478 2.198409 2.673400 3.377554 5.278162 5.748300 2.788213 6.465202 6.659590 0.000000 4.689492 3.936481 2.647750 2.086216 1.104885 4.369438 4.066540 2.198924 3.378483 2.673279 5.749479 5.278454 2.788593 6.660621 6.465810 1.801331 0.000000 3.096987 4.299674 3.183516 2.744174 2.184523 4.633569 4.353996 1.104420 3.777187 3.172792 5.916382 5.467900 2.170818 6.775821 6.587811 3.102953 2.532671 0.000000 3.094641 3.173444 4.305704 2.743204 2.183828 4.350566 4.634370 1.104388 3.167193 3.779929 5.462900 5.918557 2.171045 6.584923 6.776023 2.530978 3.102795 1.786286 0.000000 8.751664 3.065759 5.767915 4.243425 5.489806 2.176670 3.452843 6.157860 2.935093 4.540617 1.094433 3.975154 7.537430 2.200764 3.468673 5.487553 6.265250 6.416716 5.666065 0.000000 8.762185 5.767750 3.065810 4.243385 5.490277 3.452773 2.176689 6.162355 4.540418 2.935281 3.975147 1.094424 7.541655 3.468671 2.200717 6.263984 5.487624 5.673709 6.421218 5.069495 0.000000 2.543448 5.498815 4.663626 4.196873 2.840507 6.475010 6.274635 2.205400 5.301884 4.882660 7.813996 7.474424 1.101290 8.810204 8.663978 3.205253 2.647894 2.534611 3.108231 8.197817 7.620408 0.000000 2.543477 4.658444 5.500015 4.194846 2.837818 6.272179 6.474035 2.205370 4.879389 5.301382 7.471433 7.813740 1.101315 8.661835 8.809256 2.644392 3.201329 3.108170 2.536530 7.616308 8.198656 1.809228 0.000000 10.489507 5.359658 6.360698 5.723778 7.162312 3.410373 3.893860 7.840392 4.789398 5.370210 2.180050 3.454086 9.329968 1.095181 2.175443 7.422399 7.719647 7.796930 7.504749 2.535464 4.365735 9.847260 9.614146 0.000000 10.493901 6.360539 5.359674 5.723713 7.162438 3.893730 3.410406 7.842152 5.369927 4.789580 3.454025 2.180073 9.331656 2.175423 1.095185 7.718505 7.422922 7.508511 7.797972 4.365750 2.535381 9.616608 9.846732 2.491636 0.000000 1.1365481 0.1550830 0.1475259 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= 167 167 167 167 167 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= 30465 LenC2= 5545 LenP2D= 18818. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 171 RedAO= T EigKep= 6.84D-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= 167 167 167 167 167 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -642.668139607581 -642.535488149763 0.132651457818 -642.888167278743 -0.352679128980 -642.945145490148 -0.056978211405 -642.956669399408 -0.011523909260 -642.958325485892 -0.001656086484 -642.958378848311 -0.000053362420 -642.958382533965 -0.000003685654 -642.958383758115 -0.000001224150 -642.958383897575 -0.000000139460 -642.958383929226 -0.000000031651 -642.958383933189 -0.000000003962 -642.958383933312 -0.000000000123 -642.958383933320 -0.000000000008 -642.958383933315 0.000000000005 -642.958383933 15 6.322316588334e+02 -3.318904177336e+03 1.131141168503e+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= 939524096 MDV= 831275151 LenX= 831275151 LenY= 831245469 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. 1.28548828e+00 3.85093044e-02 3.79216623e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 35 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.016072535 -0.001694263 -0.018480995 -0.032431066 0.056454101 0.007725765 -0.035427707 -0.054576299 0.010806657 -0.044421272 0.001865924 0.012994491 -0.007379427 -0.000157409 0.008207223 0.007235521 -0.000406038 -0.002029702 0.007237722 0.000227754 -0.002041918 0.001597451 -0.000891223 -0.010062900 0.035154629 -0.013262645 -0.009457513 0.036187005 0.011390705 -0.010191755 0.005157291 0.012655564 -0.001600801 0.004496661 -0.012847065 -0.000948867 0.011200482 0.001283850 0.012593828 0.011888127 -0.003027365 -0.003076377 0.012007736 0.002300147 -0.003171639 0.001030540 0.005414746 0.003710560 -0.000202829 -0.004777294 0.004559427 -0.000212543 -0.005193876 -0.001512256 -0.000144914 0.004990482 -0.002435731 -0.001653003 0.007424291 0.000292086 -0.002001513 -0.007340331 0.000677406 -0.001511595 -0.004262583 0.003548370 -0.001896175 0.004712949 0.002575532 0.005160384 0.002184796 -0.001406691 0.005001028 -0.002468918 -0.001274199 0.056454101 0.014677817 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -642.977992193630 -642.978261327891 -0.000269134260 -642.978260468609 0.000000859281 -642.978262216280 -0.000001747670 -642.978262559855 -0.000000343575 -642.978262689078 -0.000000129224 -642.978262690603 -0.000000001524 -642.978262691018 -0.000000000416 -642.978262691106 -0.000000000088 -642.978262691129 -0.000000000023 -642.978262691 10 6.310410766384e+02 -3.282351547888e+03 1.113628919508e+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= 939524096 MDV= 831275151 LenX= 831275151 LenY= 831245469 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.778865 -18.778840 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-1.08932 -1.58767 -0.81804 0.57667 1.37073 -1.74132 0.55351 0.64231 -0.33170 0.17277 0.03308 0.21526 -0.00228 -0.47978 -0.28827 0.63051 -0.78150 0.38641 0.32024 -0.21282 -0.33216 0.69091 0.52107 -0.00895 0.19340 -1.19638 -0.00105 2.20516 0.91112 -2.53807 -1.26132 -0.36192 1.41513 0.81024 -2.63834 0.07934 0.05919 -0.16346 -0.07105 -0.04300 -0.05074 -0.02292 -0.07708 -0.03810 -0.07155 0.07555 -0.00724 -0.04533 -0.05632 -0.02955 -0.00276 0.00558 -0.02157 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.21372 0.76901 1.21385 1.36231 1.07483 0.44288 0.55937 0.31111 0.02757 0.02747 0.02167 1.13255 0.85912 0.97910 0.85635 1.27277 1.07526 1.01869 0.40216 0.23617 0.36585 1.13255 0.85912 0.97911 0.85633 1.26955 1.08281 1.01434 0.39942 0.24281 0.36202 1.15925 0.83095 0.82683 0.71207 0.97960 0.97200 1.12292 0.14708 0.04819 0.42502 1.17429 0.81427 0.73344 0.64374 0.74888 0.98637 0.90811 0.03008 0.18131 0.13017 1.17431 0.81378 0.75071 0.49596 0.90318 0.92047 0.79915 -0.02151 -0.22775 0.20836 1.17431 0.81378 0.75071 0.49602 0.90238 0.92234 0.79798 -0.02088 -0.22892 0.20923 1.17429 0.81424 0.72918 0.60333 0.83343 0.95299 0.87992 0.00436 0.18965 0.13302 1.17454 0.81388 0.79257 0.23421 0.89325 0.84865 0.74490 0.15622 0.08417 0.16934 1.17454 0.81388 0.79257 0.23407 0.89437 0.84612 0.74630 0.15484 0.08767 0.16746 1.17439 0.81402 0.75560 0.56013 0.89885 0.96072 0.74863 0.05513 0.18303 0.20140 1.17439 0.81402 0.75560 0.56012 0.89893 0.96056 0.74871 0.05538 0.18234 0.20187 1.17446 0.81417 0.72675 0.81541 0.83379 0.97057 0.77789 0.10723 0.31374 0.15569 1.17444 0.81415 0.75962 0.52516 0.92367 0.91686 0.75368 0.11899 -0.00733 0.23069 1.17444 0.81415 0.75962 0.52515 0.92303 0.91837 0.75278 0.11593 -0.00012 0.22655 0.50908 0.24921 0.50908 0.24912 0.51042 0.23687 0.51041 0.23665 0.51067 0.21858 0.51068 0.21856 0.51060 0.20541 0.51060 0.20549 0.51403 0.24558 0.51403 0.24558 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 O O N C C C C C C C C C C C H H H H H H H H H H -0.023796 -0.198025 -0.198057 -0.223910 -0.350652 0.183356 0.183054 -0.314409 0.088258 0.088184 -0.351912 -0.351927 -0.689700 -0.209918 -0.209899 0.241714 0.241803 0.252709 0.252934 0.270753 0.270759 0.283984 0.283909 0.240394 0.240393 0.00000 1.68168387e+00 -4.63050451e-03 3.31518244e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.2744 -0.0118 0.8426 4.3567 -91.2397 -106.3556 -97.6969 -0.6630 -12.9660 0.5320 7.1910 -7.9249 0.7338 -0.6630 -12.9660 0.5320 340.4929 -3.1718 46.5205 86.8153 -0.3957 42.7884 55.1856 0.9436 3.3962 -1.9110 -6372.3632 -914.2943 -448.6072 12.9336 -521.7122 15.0515 15.4925 -203.0238 12.5774 -1086.6666 -1096.1621 -219.2387 3.3504 -91.2009 8.9159 0 -642.9782627 7.305E-9 6.081E-5 5.3463593,-5.8919541,0.5455948,-0.4928952,-9.6399065,0.3955008 C01[X(C11H10Br1N1O2)] 1.6816839 -0.0046305 0.3315182 @ 0.000028573 0.000011334 0.000051947 -0.000099516 0.000123602 0.000046214 -0.000110170 -0.000100288 0.000028947 0.000055284 0.000023739 -0.000052143 -0.000270516 0.000014152 0.000011691 -0.000012926 -0.000068570 0.000024313 -0.000017548 0.000069570 0.000000273 0.000206888 0.000010617 -0.000040789 0.000134534 -0.000033015 -0.000073686 0.000173105 -0.000026704 0.000000093 0.000019729 0.000007732 0.000000552 0.000013966 -0.000015308 -0.000013318 -0.000125354 0.000006821 -0.000077167 0.000003133 -0.000044140 0.000004355 0.000004565 0.000037055 -0.000001201 0.000022743 -0.000003927 0.000011587 0.000030249 -0.000020080 -0.000020864 -0.000025473 0.000007530 0.000020248 -0.000026694 0.000002097 0.000025097 -0.000012397 -0.000004623 0.000012077 -0.000019133 0.000000426 0.000001184 0.000016947 -0.000001195 0.000025866 0.000008687 0.000009805 0.000010606 0.000001925 -0.000003698 0.000004357 -0.000000601 -0.000002929 -0.000000242 258.0271999999998 AuxInfo=1/0/N:14,15,8,11,12,13,5,6,7,9,10,1,4,2,3/E:(1,2)(4,5)(8,9)(10,11)(14,15)/CRV:1.3,2.3,4.3,5.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:25BrO1O1NCC3C3CC3C3C3C3CC3C3HHHHHHHHHH/rB:;;;s4;;s6;s5;s2s4s6;s3s4s7;s6;s7;s1s8;s11;s12s14;s5;s5;s8;s8;s11;s12;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000021611 EM64L-G09RevD.01 26-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C11H10BrNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 258.0271999999998 0 1 AuxInfo=1/0/N:14,15,8,11,12,13,5,6,7,9,10,1,4,2,3/E:(1,2)(4,5)(8,9)(10,11)(14,15)/CRV:1.3,2.3,4.3,5.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:25BrO1O1NCC3C3CC3C3C3C3CC3C3HHHHHHHHHH/rB:;;;s4;;s6;s5;s2s4s6;s3s4s7;s6;s7;s1s8;s11;s12s14;s5;s5;s8;s8;s11;s12;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29433.inp" -scrdir="/scratch/" chk=000021611-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 000021611 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 16 16 14 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 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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| 0.000373 0.000080 0.028994 0.012962 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.092772e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 894.7032458457 171 395 171 53 53 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 0 258.0271999999998 AuxInfo=1/0/N:14,15,8,11,12,13,5,6,7,9,10,1,4,2,3/E:(1,2)(4,5)(8,9)(10,11)(14,15)/CRV:1.3,2.3,4.3,5.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:25BrO1O1NCC3C3CC3C3C3C3CC3C3HHHHHHHHHH/rB:;;;s4;;s6;s5;s2s4s6;s3s4s7;s6;s7;s1s8;s11;s12s14;s5;s5;s8;s8;s11;s12;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.174581 0.000000 6.187135 4.708330 0.000000 5.442390 2.378937 2.379021 0.000000 4.366718 2.968817 2.969694 1.466871 0.000000 7.345116 2.495467 3.591695 2.329157 3.752868 0.000000 7.348442 3.591515 2.495516 2.329059 3.752973 1.417095 0.000000 2.945929 3.641557 3.647704 2.499141 1.554451 4.537162 4.538715 0.000000 6.197334 1.255741 3.566979 1.427277 2.554771 1.498510 2.366410 3.387035 0.000000 6.203464 3.566855 1.255753 1.427144 2.555047 2.366640 1.498663 3.390173 2.367293 0.000000 8.512434 3.205452 4.882582 3.706536 5.089812 1.402526 2.459609 5.805988 2.630210 3.706625 0.000000 8.518506 4.882370 3.205463 3.706428 5.090014 2.459489 1.402512 5.808616 3.706341 2.630358 2.880770 0.000000 2.031944 4.773929 4.779411 3.838010 2.532489 5.988187 5.989533 1.529930 4.732347 4.734924 7.255463 7.257873 0.000000 9.544450 4.593887 5.270792 4.685906 6.139652 2.413192 2.798820 6.843475 3.863663 4.276291 1.419661 2.469916 8.336047 0.000000 9.547174 5.270624 4.593945 4.685850 6.139724 2.798685 2.413238 6.844603 4.276003 3.863865 2.469858 1.419690 8.337103 1.417977 0.000000 4.686852 2.648186 3.935743 2.085924 1.104931 4.066146 4.368478 2.198409 2.673400 3.377554 5.278162 5.748300 2.788213 6.465202 6.659591 0.000000 4.689493 3.936481 2.647750 2.086216 1.104885 4.369438 4.066540 2.198924 3.378483 2.673278 5.749480 5.278454 2.788593 6.660620 6.465810 1.801332 0.000000 3.096988 4.299674 3.183516 2.744175 2.184524 4.633569 4.353996 1.104420 3.777187 3.172792 5.916383 5.467900 2.170818 6.775821 6.587811 3.102953 2.532670 0.000000 3.094642 3.173444 4.305704 2.743204 2.183828 4.350565 4.634369 1.104388 3.167193 3.779928 5.462900 5.918556 2.171046 6.584923 6.776023 2.530978 3.102795 1.786286 0.000000 8.751664 3.065759 5.767915 4.243425 5.489806 2.176670 3.452844 6.157860 2.935093 4.540617 1.094433 3.975154 7.537430 2.200763 3.468673 5.487552 6.265250 6.416716 5.666065 0.000000 8.762186 5.767750 3.065809 4.243386 5.490277 3.452774 2.176690 6.162356 4.540419 2.935281 3.975148 1.094425 7.541656 3.468671 2.200718 6.263985 5.487623 5.673710 6.421218 5.069496 0.000000 2.543448 5.498815 4.663627 4.196873 2.840508 6.475010 6.274635 2.205400 5.301885 4.882660 7.813997 7.474424 1.101290 8.810204 8.663979 3.205253 2.647894 2.534612 3.108231 8.197817 7.620408 0.000000 2.543478 4.658444 5.500015 4.194847 2.837819 6.272179 6.474035 2.205371 4.879390 5.301382 7.471434 7.813740 1.101315 8.661835 8.809257 2.644393 3.201329 3.108171 2.536531 7.616308 8.198657 1.809228 0.000000 10.489508 5.359658 6.360698 5.723778 7.162313 3.410373 3.893861 7.840392 4.789398 5.370211 2.180050 3.454086 9.329969 1.095181 2.175443 7.422400 7.719647 7.796930 7.504749 2.535465 4.365735 9.847261 9.614146 0.000000 10.493902 6.360539 5.359674 5.723713 7.162438 3.893731 3.410407 7.842152 5.369927 4.789581 3.454025 2.180074 9.331656 2.175423 1.095185 7.718505 7.422922 7.508511 7.797972 4.365751 2.535381 9.616609 9.846732 2.491637 0.000000 C11H10BrNO2 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 0 258.0271999999998 AuxInfo=1/0/N:14,15,8,11,12,13,5,6,7,9,10,1,4,2,3/E:(1,2)(4,5)(8,9)(10,11)(14,15)/CRV:1.3,2.3,4.3,5.3,8.3,9.3,10.3,11.3,14.1,15.1/rA:25BrO1O1NCC3C3CC3C3C3C3CC3C3HHHHHHHHHH/rB:;;;s4;;s6;s5;s2s4s6;s3s4s7;s6;s7;s1s8;s11;s12s14;s5;s5;s8;s8;s11;s12;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.1365480 0.1550830 0.1475259 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= 30465 LenC2= 5545 LenP2D= 18818. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 171 RedAO= T EigKep= 6.84D-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= 167 167 167 167 167 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -642.689556998130 -642.449453783691 0.240103214438 -642.894837895449 -0.445384111758 -642.963096399045 -0.068258503595 -642.975226653260 -0.012130254215 -642.978055247437 -0.002828594177 -642.978194872736 -0.000139625300 -642.978206775398 -0.000011902662 -642.978208661260 -0.000001885862 -642.978208826877 -0.000000165617 -642.978208855614 -0.000000028737 -642.978208857680 -0.000000002066 -642.978208858648 -0.000000000968 -642.978208858697 -0.000000000048 -642.978208858693 0.000000000003 -642.978208859 15 6.310413386385e+02 -3.282352028725e+03 1.113629235382e+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=110692351. 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= 8.02D-15 1.28D-09 XBig12= 4.43D+02 1.61D+01. AX will form 77 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.02D-15 1.28D-09 XBig12= 2.34D+02 3.20D+00. 75 vectors produced by pass 2 Test12= 8.02D-15 1.28D-09 XBig12= 7.45D-01 1.15D-01. 75 vectors produced by pass 3 Test12= 8.02D-15 1.28D-09 XBig12= 5.34D-04 3.64D-03. 61 vectors produced by pass 4 Test12= 8.02D-15 1.28D-09 XBig12= 5.52D-08 2.84D-05. 10 vectors produced by pass 5 Test12= 8.02D-15 1.28D-09 XBig12= 5.90D-12 2.63D-07. 2 vectors produced by pass 6 Test12= 8.02D-15 1.28D-09 XBig12= 1.24D-15 4.58D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 375 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 145.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 201.927 0.011 142.111 17.791 -0.055 92.759 319.543 -0.197 369.059 42.914 -0.527 159.360 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1159.500S 2017-04-26T06:45:29.000+02:00 -18.77886 -18.77884 -14.06680 -10.03612 -10.03609 -9.95953 -9.95877 -9.94915 -9.94885 -9.94440 -9.94438 -9.94304 -9.94275 -9.92093 -0.99589 -0.97791 -0.89652 -0.81791 -0.76705 -0.74394 -0.71637 -0.70127 -0.64645 -0.62741 -0.58663 -0.57050 -0.55835 -0.52551 -0.48320 -0.46647 -0.44313 -0.44283 -0.44135 -0.41935 -0.41685 -0.39456 -0.39136 -0.39069 -0.37472 -0.36514 -0.35891 -0.35308 -0.34934 -0.34042 -0.32594 -0.31928 -0.26572 -0.26284 -0.25475 -0.25039 -0.24120 -0.23899 -0.23310 -0.13034 -0.08522 -0.05868 -0.02888 0.00599 0.03900 0.04327 0.04928 0.07547 0.08346 0.09128 0.09931 0.10289 0.11363 0.12170 0.12309 0.12450 0.12862 0.14541 0.14865 0.16884 0.17360 0.18125 0.18209 0.18815 0.20147 0.20894 0.22329 0.23324 0.23970 0.25635 0.26055 0.26365 0.26772 0.28009 0.29162 0.30389 0.31088 0.31523 0.31560 0.31939 0.33833 0.34046 0.34421 0.35813 0.36176 0.36923 0.38112 0.38931 0.40169 0.40872 0.42011 0.42796 0.43159 0.43764 0.43924 0.45481 0.46207 0.47585 0.48966 0.50870 0.51825 0.51913 0.53834 0.57788 0.59076 0.59312 0.62639 0.65488 0.66094 0.66130 0.72428 0.74435 0.76481 0.77218 0.77830 0.81102 0.87478 0.87601 0.88123 0.89904 0.90958 0.93519 0.96633 0.97749 0.98674 1.01343 1.03739 1.04170 1.08056 1.08426 1.11055 1.12497 1.15180 1.18093 1.19527 1.22868 1.25052 1.32163 1.43169 1.48836 1.65965 1.71049 6.46182 22.24027 22.45631 22.47484 22.53733 22.55179 22.55356 22.56226 22.63265 22.65710 22.66262 22.76105 31.48073 41.52126 41.54210 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 O O N C C C C C C C C C C C H H H H H H H H H H -0.023810 -0.198055 -0.198092 -0.224004 -0.350493 0.183403 0.183137 -0.314336 0.088259 0.088233 -0.351939 -0.351937 -0.689729 -0.209930 -0.209896 0.241659 0.241762 0.252677 0.252914 0.270759 0.270750 0.283985 0.283906 0.240396 0.240384 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Br O O N C C C C C C C C C C C -0.023810 -0.198055 -0.198092 -0.224004 0.132927 0.183403 0.183137 0.191254 0.088259 0.088233 -0.081180 -0.081188 -0.121837 0.030465 0.030488 0.00000 -1.70939604e+00 9.47620987e-04 1.26566146e-01 2.01926595e+02 1.06308871e-02 1.42110886e+02 1.77910430e+01 -5.49343684e-02 9.27591010e+01 -23.3909 -6.9034 -4.0853 -0.0004 0.0003 0.0005 8.0888 32.6602 58.3547 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 -11.2848 32.6571 58.0392 78.4521 100.9465 137.5645 167.3149 200.9468 224.0148 228.8978 258.8902 329.4160 382.5382 417.8301 455.4514 517.5204 522.7558 582.6785 638.3608 658.7310 676.9953 702.9321 717.9021 751.3178 785.0744 796.3755 802.9362 863.4000 907.3596 954.9612 975.3310 988.8160 1007.0625 1012.3774 1021.9504 1053.8350 1062.9992 1072.9741 1168.4293 1171.0843 1204.2194 1211.9483 1226.6831 1282.6758 1284.6801 1308.2168 1328.3860 1338.0988 1368.0710 1416.1634 1446.0904 1452.8130 1453.7074 1457.6610 1477.3159 1614.4129 1618.0377 1629.6325 1677.8493 3009.6412 3019.9668 3048.0781 3066.5100 3088.9740 3133.1919 3140.3695 3153.6517 3165.0923 3175.0807 5.9470 8.3855 1.9953 3.0407 10.3038 4.9775 7.7613 5.8724 6.6537 4.0207 3.3936 10.4744 4.1962 3.5058 4.8668 6.2715 7.2204 9.2493 6.4963 4.8019 5.1836 4.8782 3.2437 1.1577 5.1261 1.6790 1.6337 3.0337 1.3909 6.8952 1.4128 2.0364 1.3479 2.6790 2.9077 1.4175 3.7237 2.6581 1.1999 2.0190 2.8827 1.8338 1.1825 1.2837 1.3363 1.2884 1.2188 3.6715 1.6734 5.9726 1.2024 1.5614 2.4629 1.4275 1.0900 7.6656 7.9548 11.5946 11.7560 1.0588 1.0587 1.0560 1.1040 1.1065 1.1112 1.0865 1.0906 1.0957 1.1004 0.0004 0.0053 0.0040 0.0110 0.0619 0.0555 0.1280 0.1397 0.1967 0.1241 0.1340 0.6697 0.3618 0.3606 0.5948 0.9896 1.1625 1.8502 1.5597 1.2277 1.3998 1.4202 0.9850 0.3850 1.8615 0.6274 0.6205 1.3324 0.6747 3.7049 0.7918 1.1731 0.8054 1.6177 1.7892 0.9275 2.4791 1.8030 0.9651 1.6314 2.4630 1.5870 1.0484 1.2444 1.2994 1.2991 1.2672 3.8732 1.8453 7.0573 1.4815 1.9417 3.0665 1.7871 1.4016 11.7713 12.2703 18.1420 19.4992 5.6507 5.6889 5.7807 6.1167 6.2204 6.4269 6.3130 6.3908 6.4670 6.5361 0.0502 1.0180 1.0039 1.2942 5.4407 0.0011 1.7409 3.8789 3.5428 0.3820 3.2364 20.2873 9.3783 3.1576 0.0000 9.2977 9.2799 15.7964 5.4429 0.0150 0.2099 10.7294 79.7104 10.6047 0.0166 30.7873 2.0660 11.6601 0.0084 23.0725 2.2036 64.9981 0.0075 2.6195 2.9447 23.3668 8.1128 7.1895 9.4789 3.6628 21.2387 15.4331 21.9589 0.7720 0.0141 20.1807 9.7736 304.7159 66.0223 8.6978 11.2696 3.3168 12.0962 18.9644 11.2773 1.5795 88.7664 366.3727 44.7805 7.1173 19.4076 25.9861 0.1445 4.9795 11.2189 1.6376 4.7961 5.4228 20.1286 35 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.10 0.00 -0.18 -0.10 0.16 0.18 -0.10 -0.15 0.00 -0.12 0.00 0.00 -0.19 0.00 -0.05 -0.02 0.05 0.05 -0.02 -0.05 0.00 0.01 0.00 -0.09 -0.08 0.08 0.09 -0.08 -0.08 -0.11 0.04 0.10 0.11 0.04 -0.10 0.00 -0.12 0.00 -0.05 0.09 0.05 0.06 0.09 -0.05 0.00 -0.30 -0.15 0.00 -0.29 0.16 0.01 0.13 0.17 -0.01 0.13 -0.17 -0.19 0.03 0.17 0.19 0.03 -0.17 0.02 -0.22 0.16 -0.02 -0.23 -0.15 -0.09 0.13 0.08 0.10 0.13 -0.09 0.14 0.00 0.10 -0.02 0.00 -0.16 -0.02 0.00 -0.16 0.00 0.00 -0.20 -0.01 0.00 -0.19 -0.08 0.00 -0.02 -0.08 0.00 -0.02 0.04 0.00 -0.14 -0.03 0.00 -0.14 -0.03 0.00 -0.14 -0.13 0.00 0.11 -0.13 0.00 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