Gaussian 09 GINC-KIMIK2026 CBGUSER 000096749 EM64L-G09RevD.01 29-Jun-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 210.9874031999999 0 1 AuxInfo=1/0/N:5,6,8,9,11,4,10,7,1,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.1/rA:17BrFO1C3C3C3C3C3C3C3CHHHHHH/rB:;;;s4;s4;s3s4;s5;s6;s2s8s9;s1s7;s5;s6;s8;s9;s11;s11;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6982.inp" -scrdir="/scratch/" chk=000096749.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 000096749 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 79 19 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 78.9183361 18.9984033 15.9949146 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 3 1 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 4 5 5 6 6 7 8 8 9 9 11 11 11 10 7 5 6 7 8 12 9 13 11 10 14 10 15 16 17 1.9435 1.3393 1.2471 1.3948 1.395 1.4543 1.3949 1.0853 1.3948 1.0867 1.53 1.3949 1.086 1.3948 1.086 1.0922 1.0921 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 4 4 8 4 4 9 3 3 4 5 5 10 6 6 10 2 2 8 1 1 1 7 7 16 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 6 7 7 8 12 12 9 13 13 4 11 11 10 14 14 10 15 15 8 9 9 7 16 17 16 17 17 119.9997 119.9938 120.0064 119.9985 122.5781 117.4232 119.9973 121.4673 118.5355 120.1573 120.6966 119.1424 120.0008 120.0595 119.9397 120.003 120.0328 119.9642 120.0115 119.9878 120.0007 111.0775 105.6711 106.2511 110.8484 110.7249 112.0708 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 5 5 7 7 5 5 6 6 4 4 12 12 4 4 13 13 3 3 3 4 4 4 5 5 14 14 6 6 15 15 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 8 12 8 12 9 13 9 13 3 11 3 11 10 14 10 14 10 15 10 15 1 16 17 1 16 17 2 9 2 9 2 8 2 8 0.0047 179.8656 179.9352 -0.2039 0.0001 179.9732 -179.9304 0.0427 179.3033 -0.0017 -0.7662 179.9288 -0.0095 179.9523 -179.8775 0.0843 -0.0001 -179.9987 -179.974 0.0274 3.4205 120.5847 -114.3863 -177.2784 -60.1141 64.9148 179.9655 0.0095 0.0036 -179.9523 -179.9607 -0.0047 0.0379 179.9939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 88 102 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 17 17 17 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= 3003 NPrTT= 15285 LenC2= 2877 LenP2D= 10432. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 123 RedAO= T EigKep= 6.03D-04 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00362 0.01361 0.01909 0.02132 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.03578 0.06787 0.07630 0.14047 0.15856 0.16000 0.16001 0.16115 0.16148 0.18011 0.19800 0.22028 0.22861 0.23458 0.24545 0.24994 0.25013 0.25271 0.29424 0.34520 0.34686 0.35123 0.35227 0.35277 0.35335 0.37549 0.41733 0.42341 0.43893 0.46176 0.46510 0.47580 0.49935 0.84662 RFO step: Lambda=-3.21448610D-07. 1 2 0.00105464 0.00000082 0.00000167 0.00000149 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 3.77517 2.65218 2.37735 2.68858 2.69001 2.84357 2.66323 2.06859 2.65719 2.06826 2.90377 2.65776 2.06627 2.66061 2.06638 2.08378 2.08422 2.07916 2.15186 2.05217 2.10675 2.11063 2.06581 2.11113 2.06110 2.11095 2.11570 2.13920 2.02828 2.06247 2.12733 2.09338 2.05981 2.12785 2.09553 2.06665 2.06950 2.14704 1.98052 1.85186 1.85150 1.93513 1.93336 1.90736 0.00008 3.14131 -3.14115 0.00009 0.00025 -3.14131 3.14150 -0.00007 3.13525 -0.00510 -0.00598 3.13686 -0.00032 3.14126 -3.14156 0.00001 -0.00033 3.14125 3.14124 -0.00036 0.00746 2.08951 -2.07289 -3.13540 -1.05335 1.06744 -3.14134 0.00024 0.00027 -3.14133 -3.14152 0.00008 0.00008 -3.14150 0.00002 0.00025 0.00011 0.00004 0.00001 0.00012 0.00017 0.00002 0.00008 0.00001 0.00005 0.00002 0.00004 0.00010 0.00004 0.00006 0.00000 0.00006 -0.00008 0.00002 -0.00001 0.00004 -0.00003 -0.00003 0.00004 0.00000 0.00005 0.00000 -0.00004 -0.00006 0.00003 0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00004 0.00005 0.00001 0.00001 -0.00001 -0.00005 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00038 -0.00008 -0.00006 0.00005 0.00010 -0.00002 0.00001 -0.00003 0.00001 -0.00021 -0.00008 -0.00004 -0.00009 -0.00003 0.00000 0.00000 0.00006 0.00011 -0.00016 -0.00004 -0.00008 0.00012 0.00002 -0.00021 0.00018 -0.00002 0.00012 -0.00012 -0.00011 0.00011 -0.00001 -0.00018 0.00017 0.00001 -0.00014 -0.00011 0.00025 -0.00001 0.00003 0.00002 0.00001 0.00002 -0.00008 0.00002 0.00003 0.00001 0.00002 -0.00003 -0.00001 -0.00001 0.00001 0.00036 -0.00032 0.00035 -0.00033 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00062 -0.00058 -0.00066 0.00007 0.00011 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00035 0.00014 0.00006 -0.00001 0.00028 0.00038 0.00003 0.00017 0.00000 0.00022 0.00004 0.00010 0.00023 0.00011 0.00017 -0.00003 0.00024 -0.00040 0.00016 -0.00002 0.00027 -0.00025 -0.00020 0.00030 -0.00010 0.00015 -0.00006 -0.00009 -0.00021 0.00008 0.00013 0.00003 -0.00006 0.00002 0.00000 -0.00015 0.00015 0.00005 -0.00004 0.00000 -0.00044 0.00039 0.00004 -0.00002 0.00006 -0.00016 -0.00008 -0.00004 -0.00008 0.00009 0.00005 0.00142 0.00103 0.00129 0.00090 0.00006 0.00007 -0.00002 -0.00001 0.00005 0.00004 0.00010 0.00009 -0.00241 -0.00274 -0.00273 -0.00202 -0.00234 -0.00233 -0.00003 -0.00005 -0.00004 -0.00006 -0.00003 -0.00001 -0.00002 0.00000 0.00002 0.00073 0.00006 0.00000 0.00003 0.00039 0.00036 0.00004 0.00014 0.00001 0.00002 -0.00003 0.00007 0.00014 0.00007 0.00017 -0.00002 0.00030 -0.00029 -0.00001 -0.00006 0.00019 -0.00013 -0.00018 0.00009 0.00009 0.00014 0.00006 -0.00021 -0.00032 0.00019 0.00012 -0.00015 0.00011 0.00004 -0.00014 -0.00027 0.00040 0.00004 0.00000 0.00002 -0.00043 0.00041 -0.00004 0.00000 0.00010 -0.00015 -0.00006 -0.00006 -0.00009 0.00008 0.00006 0.00179 0.00071 0.00164 0.00056 0.00006 0.00006 -0.00004 -0.00003 0.00007 0.00006 0.00009 0.00008 -0.00304 -0.00332 -0.00339 -0.00195 -0.00223 -0.00230 -0.00003 -0.00006 -0.00004 -0.00006 -0.00003 -0.00001 -0.00002 0.00001 3.77519 2.65291 2.37741 2.68859 2.69004 2.84395 2.66359 2.06863 2.65733 2.06827 2.90378 2.65772 2.06634 2.66075 2.06645 2.08395 2.08419 2.07946 2.15157 2.05216 2.10669 2.11082 2.06568 2.11096 2.06119 2.11103 2.11584 2.13927 2.02808 2.06215 2.12753 2.09350 2.05966 2.12796 2.09556 2.06651 2.06923 2.14744 1.98056 1.85185 1.85152 1.93470 1.93378 1.90732 0.00008 3.14141 -3.14130 0.00003 0.00019 -3.14140 3.14158 -0.00001 3.13704 -0.00438 -0.00434 3.13742 -0.00026 3.14132 3.14159 -0.00002 -0.00026 3.14131 3.14133 -0.00029 0.00442 2.08619 -2.07628 -3.13735 -1.05558 1.06514 -3.14138 0.00019 0.00023 -3.14139 -3.14155 0.00007 0.00006 -3.14150 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000249 0.000048 0.005797 0.001055 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.064450e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 4 4 4 5 5 6 6 7 8 8 9 9 11 11 11 10 7 5 6 7 8 12 9 13 11 10 14 10 15 16 17 1.9977 1.4035 1.258 1.4227 1.4235 1.5047 1.4093 1.0947 1.4061 1.0945 1.5366 1.4064 1.0934 1.4079 1.0935 1.1027 1.1029 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 5 5 6 4 4 8 4 4 9 3 3 4 5 5 10 6 6 10 2 2 8 1 1 1 7 7 16 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 6 7 7 8 12 12 9 13 13 4 11 11 10 14 14 10 15 15 8 9 9 7 16 17 16 17 17 119.1273 123.2923 117.5804 120.7077 120.9301 118.3622 120.9591 118.0926 120.9483 121.2205 122.5674 116.2121 118.1709 121.8872 119.9419 118.0186 121.9166 120.0648 118.4102 118.5733 123.0164 113.4755 106.1036 106.0833 110.8748 110.7735 109.2836 -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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 6 6 7 7 5 5 7 7 5 5 6 6 4 4 12 12 4 4 13 13 3 3 3 4 4 4 5 5 14 14 6 6 15 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 8 12 8 12 9 13 9 13 3 11 3 11 10 14 10 14 10 15 10 15 1 16 17 1 16 17 2 9 2 9 2 8 2 0.0044 179.9841 -179.9745 0.0051 0.0146 -179.984 179.9947 -0.0039 179.6367 -0.2921 -0.3426 179.7287 -0.0181 179.9807 180.0017 0.0005 -0.0188 179.9806 179.9797 -0.0208 0.4272 119.7201 -118.7676 -179.6452 -60.3522 61.1601 -179.9858 0.0138 0.0154 -179.985 -179.9959 0.0045 0.0047 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 210.9874031999999 AuxInfo=1/0/N:5,6,8,9,11,4,10,7,1,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.1/rA:17BrFO1C3C3C3C3C3C3C3CHHHHHH/rB:;;;s4;s4;s3s4;s5;s6;s2s8s9;s1s7;s5;s6;s8;s9;s11;s11;/rC:;;;;;;;;;;;;;;;;; 0.000000 8.319769 0.000000 2.961026 6.302859 0.000000 4.258047 4.129063 2.343653 0.000000 4.822100 3.638160 3.597955 1.394831 0.000000 5.329165 3.637893 2.781540 1.394992 2.416054 0.000000 2.873480 5.583376 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0.13287 -0.01947 -0.02580 0.15942 -0.00920 -0.00221 -0.26757 -0.52950 -0.26186 -0.01958 0.24307 -0.28354 -0.53433 -0.77107 -0.17236 -1.13913 0.01762 -0.05261 0.29108 1.74307 0.32851 0.58996 0.42521 -0.38534 0.42990 0.99137 0.33742 0.52222 0.09454 0.53861 -0.42286 -0.12070 0.08289 0.12482 -0.31486 -0.02624 -0.07075 0.30790 -0.30089 0.22695 -0.76712 0.08212 0.07345 -0.02893 0.14780 0.09221 -0.07632 0.04523 0.21954 -0.55674 -0.03928 -0.06402 0.43470 -0.15102 0.43905 -0.45100 0.04483 -0.04281 -0.38543 0.11789 -1.44141 0.56297 -0.67696 -0.45408 -0.04278 -0.06066 2.15177 -0.71565 0.14480 -1.00843 -0.21537 -0.60650 0.17785 -0.13768 -0.08389 0.01788 -0.14103 -0.08156 0.04379 0.03938 0.06356 -0.11868 -0.03299 -0.00498 -0.00822 -0.01845 0.00198 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.21317 0.77298 0.92665 1.35655 1.37075 0.16476 0.51910 0.55007 0.02154 0.02445 0.02325 1.13093 0.86134 1.02595 0.90576 1.12145 1.43273 1.38771 0.31327 0.48488 0.49262 1.13253 0.85913 0.97784 0.86691 1.31424 1.11483 0.94094 0.39319 0.24365 0.34158 1.17427 0.81385 0.75763 0.40857 0.91452 0.93271 0.80788 -0.08715 -0.28947 0.22679 1.17435 0.81397 0.75404 0.55246 0.93396 0.94793 0.74956 0.05487 0.09495 0.23765 1.17437 0.81399 0.75750 0.53849 0.92520 0.96667 0.72958 0.06550 0.15250 0.19873 1.17456 0.81377 0.79394 0.28624 0.93130 0.87681 0.68596 0.02744 0.04747 0.16059 1.17431 0.81410 0.75011 0.53325 0.92833 0.93796 0.78516 0.07489 0.15264 0.24646 1.17432 0.81411 0.75110 0.54044 0.94062 0.92771 0.78064 0.07894 0.11546 0.24971 1.17445 0.81397 0.78690 0.25929 0.71197 0.98699 0.82282 0.01949 -0.08551 0.17943 1.17431 0.81407 0.71848 0.88767 0.75573 0.93052 0.97150 0.12023 0.19314 0.28265 0.52090 0.22800 0.51150 0.19824 0.51381 0.22399 0.51332 0.22087 0.50921 0.19356 0.50851 0.19104 2.7439 2.5482 -0.0616 3.7452 -89.3645 -66.7021 -73.0272 -7.1808 0.1355 -0.2298 -12.9999 9.6625 3.3374 -7.1808 0.1355 -0.2298 157.7741 -13.7721 -1.6643 64.5876 -4.2940 -0.4668 43.1756 -5.5778 -0.3847 0.3808 -3546.4533 -433.8647 -88.5592 77.1111 2.2690 68.3382 -0.9040 7.2610 -0.5945 -633.1630 -572.9363 -96.2238 -1.9888 2.2809 25.6361 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.9874031999999 AuxInfo=1/0/N:5,6,8,9,11,4,10,7,1,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.1/rA:17BrFO1C3C3C3C3C3C3C3CHHHHHH/rB:;;;s4;s4;s3s4;s5;s6;s2s8s9;s1s7;s5;s6;s8;s9;s11;s11;/rC:;;;;;;;;;;;;;;;;; 0.000000 8.509295 0.000000 3.107101 6.413289 0.000000 4.371486 4.203356 2.410263 0.000000 4.960764 3.693186 3.709602 1.422736 0.000000 5.466490 3.691357 2.822034 1.423490 2.453995 0.000000 2.966108 5.706696 1.258037 1.504750 2.576574 2.504806 0.000000 6.369705 2.413721 4.871508 2.461343 1.409323 2.835483 3.861322 0.000000 6.772251 2.417065 4.228133 2.462289 2.839598 1.406124 3.812476 2.473500 0.000000 7.119416 1.403476 5.040181 2.799882 2.415727 2.412355 4.303358 1.406425 1.407935 0.000000 1.997735 6.576704 2.454581 2.582251 2.970466 3.879588 1.536607 4.379621 5.044403 5.206928 0.000000 4.571666 4.566572 4.077725 2.196228 1.094650 3.454886 2.829370 2.156424 3.934114 3.402761 2.612720 0.000000 5.450588 4.592392 2.453959 2.165986 3.435266 1.094475 2.661163 3.929620 2.181269 3.417320 4.184878 4.348503 0.000000 7.026135 2.635592 5.854489 3.463016 2.193129 3.928508 4.765144 1.093424 3.453028 2.169959 5.033150 2.507172 5.022805 0.000000 7.656950 2.642546 4.898754 3.463672 3.932729 2.190585 4.694815 3.453720 1.093480 2.172681 6.025779 5.027074 2.547101 4.338045 0.000000 2.535532 6.533401 3.172329 2.870134 2.930395 4.206400 2.187374 4.268442 5.233296 5.221119 1.102690 2.393753 4.641378 4.794520 6.249483 0.000000 2.535386 6.541757 3.166341 2.874641 2.936632 4.211540 2.186268 4.275895 5.240150 5.228886 1.102920 2.398518 4.645006 4.801938 6.256404 1.798786 0.000000 3.1863535 0.2592719 0.2401351 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= 121 121 121 121 121 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 3003 NPrTT= 15285 LenC2= 2872 LenP2D= 10368. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 123 RedAO= T EigKep= 7.00D-04 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 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= 121 121 121 121 121 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -496.115181357487 -496.077090162665 0.038091194822 -496.239819112131 -0.162728949466 -496.256592888785 -0.016773776654 -496.286130908056 -0.029538019271 -496.288887719240 -0.002756811185 -496.289152025008 -0.000264305768 -496.289164676525 -0.000012651517 -496.289166475071 -0.000001798546 -496.289166610125 -0.000000135054 -496.289166626818 -0.000000016694 -496.289166628290 -0.000000001472 -496.289166628420 -0.000000000130 -496.289166628439 -0.000000000019 -496.289166628444 -0.000000000005 -496.289166628 15 4.857449012026e+02 -2.223081401019e+03 7.075898359750e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=30118037. IVT= 65447 IEndB= 65447 NGot= 939524096 MDV= 910376899 LenX= 910376899 LenY= 910361329 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= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.07954249e+00 1.00255506e+00 -2.42175088e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 9 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.021393837 -0.001702156 0.000308601 0.045539692 0.004851499 0.000272238 -0.010272211 -0.020893978 0.000283537 -0.006350384 0.010535363 0.000314317 0.011973847 0.011726578 -0.000091312 0.011390261 -0.013231582 0.000177334 -0.014459807 -0.002387807 -0.001456294 0.005972906 0.015566029 -0.000161538 0.005818164 -0.013539755 0.000120426 -0.040053653 -0.002911491 -0.000257422 0.007223747 -0.002800512 0.001597262 -0.004957417 0.003397482 0.000001889 -0.006491805 -0.001982380 -0.000048379 0.004171623 0.004875672 -0.000009574 0.004713954 -0.004115703 0.000067865 0.003828807 0.006473875 0.002246955 0.003346114 0.006138866 -0.003365903 0.045539692 0.011297545 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -496.298528819904 -496.299161335790 -0.000632515885 -496.299089176612 0.000072159178 -496.299183582578 -0.000094405966 -496.299187182810 -0.000003600233 -496.299187723140 -0.000000540330 -496.299187762415 -0.000000039275 -496.299187764757 -0.000000002342 -496.299187764999 -0.000000000242 -496.299187765016 -0.000000000016 -496.299187765010 0.000000000006 -496.299187765 11 4.850927919824e+02 -2.203894045019e+03 6.984095371640e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=30117134. IVT= 65447 IEndB= 65447 NGot= 939524096 MDV= 910376899 LenX= 910376899 LenY= 910361329 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= 7626 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 O O O O O O O O O O O O O O O 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 -24.297858 -18.777751 -10.020832 -10.017324 -9.971943 -9.952679 -9.950367 -9.946566 -9.944307 -9.943615 -1.127735 -0.975655 -0.819985 -0.766845 -0.726934 -0.719512 -0.665163 -0.597858 -0.587189 -0.526851 -0.504532 -0.468202 -0.453762 -0.442188 -0.432203 -0.416114 -0.415969 -0.392940 -0.381500 -0.363780 -0.359629 -0.351839 -0.330978 -0.326964 -0.267462 -0.253781 -0.247560 -0.246535 -0.228179 -0.117002 -0.075977 -0.062279 -0.029571 0.027240 0.036238 0.045813 0.053138 0.076724 0.085313 0.106679 0.123344 0.127572 0.129932 0.144428 0.158917 0.161179 0.181530 0.217406 0.234658 0.240997 0.247757 0.274215 0.278697 0.292216 0.292895 0.313935 0.314573 0.330429 0.339004 0.345218 0.364374 0.366388 0.378399 0.383974 0.397759 0.403155 0.410266 0.429194 0.440683 0.457331 0.466073 0.471016 0.473131 0.497454 0.554870 0.580208 0.597535 0.610868 0.638238 0.673832 0.724299 0.752364 0.794893 0.837351 0.868059 0.873383 0.895577 0.917443 0.929865 0.942154 0.950464 1.018457 1.051235 1.071445 1.085983 1.126659 1.184916 1.252884 1.312287 1.424183 1.658599 1.905069 6.809038 22.237852 22.442311 22.524745 22.530095 22.560738 22.633848 22.656004 22.734068 41.524270 52.965558 37.167749 29.116735 15.957641 15.956052 15.956349 15.954734 15.954095 15.954280 15.954262 15.954709 3.667904 2.627170 1.570433 0.928563 1.612666 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4.850927919824D+02 PT529.300S 2017-06-29T01:42:25.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br F O C C C C C C C C H H H H H H 0.056727 -0.156646 -0.184836 0.340409 -0.313734 -0.322538 0.201921 -0.397208 -0.373032 0.330191 -0.848300 0.251093 0.290255 0.262199 0.265816 0.297234 0.300450 0.00000 -9.95268 -9.95037 -9.94657 -9.94431 -9.94361 -1.12774 -0.97566 -0.81998 -0.76684 -0.72693 -0.71951 -0.66516 -0.59786 -0.58719 -0.52685 -0.50453 -0.46820 -0.45376 -0.44219 -0.43220 -0.41611 -0.41597 -0.39294 -0.38150 -0.36378 -0.35963 -0.35184 -0.33098 -0.32696 -0.26746 -0.25378 -0.24756 -0.24653 -0.22818 -0.11700 -0.07598 -0.06228 -0.02957 0.02724 0.03624 0.04581 0.05314 0.07672 0.08531 0.10668 0.12334 0.12757 0.12993 0.14443 0.15892 0.16118 0.18153 0.21741 0.23466 0.24100 0.24776 0.27422 0.27870 0.29222 0.29290 0.31393 0.31457 0.33043 0.33900 0.34522 0.36437 0.36639 0.37840 0.38397 0.39776 0.40316 0.41027 0.42919 0.44068 0.45733 0.46607 0.47102 0.47313 0.49745 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0.01815 -0.01163 -0.04226 0.06803 0.00986 -0.07155 0.04783 0.00698 0.00975 -0.07257 -0.04627 0.11166 -0.03055 0.15302 0.01430 0.00306 -0.24206 -0.30139 -0.48734 -0.25202 -0.12579 -0.17678 -0.42660 -0.78930 -0.11338 -0.44378 -1.10071 -0.16269 -0.20058 1.65472 0.42707 0.58872 0.58196 0.40872 0.08186 0.83006 -0.16381 0.51847 -0.17611 0.48185 0.40979 -0.00992 0.20994 -0.24808 0.26556 0.07695 -0.03684 0.25926 0.30749 -0.27671 -0.12791 -0.72273 0.06882 -0.13043 -0.13911 -0.01018 -0.10926 0.04264 0.17992 -0.48298 -0.38586 0.13971 -0.33693 -0.11394 0.57275 -0.42034 -0.02730 0.03413 -0.33940 0.10307 -1.38216 0.71645 0.59655 0.03605 0.22550 0.19952 -2.19593 0.03142 -0.19061 -0.85154 0.19119 -0.68304 0.22148 -0.09463 -0.11803 0.01189 -0.09111 -0.08007 -0.04672 0.07230 0.00239 -0.12049 -0.02709 -0.00055 -0.00568 -0.01780 0.00144 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.21459 0.77268 0.90804 1.36342 1.37159 0.16973 0.53730 0.55830 0.02058 0.02440 0.02373 1.13099 0.86131 1.02716 0.91604 1.09786 1.42782 1.38956 0.34060 0.49512 0.50441 1.13257 0.85909 0.98074 0.86886 1.30958 1.10319 0.94487 0.39764 0.23996 0.34416 1.17436 0.81393 0.75247 0.46867 0.89255 0.91614 0.79769 -0.07722 -0.27556 0.23674 1.17440 0.81401 0.75349 0.56885 0.92413 0.93646 0.74528 0.05560 0.08885 0.24160 1.17442 0.81402 0.75780 0.55513 0.91899 0.95789 0.72167 0.05555 0.14451 0.20648 1.17462 0.81382 0.79271 0.31919 0.91505 0.87123 0.67559 0.02123 0.04122 0.16663 1.17434 0.81413 0.75074 0.54453 0.91893 0.93271 0.78209 0.07334 0.13687 0.24489 1.17435 0.81413 0.75111 0.55388 0.93350 0.92132 0.77756 0.08470 0.10566 0.24627 1.17457 0.81396 0.78699 0.32087 0.68191 0.97520 0.81536 0.01395 -0.10768 0.19009 1.17438 0.81409 0.71830 0.89518 0.73305 0.92379 0.96463 0.13373 0.19806 0.25786 0.51659 0.23931 0.50766 0.20539 0.50849 0.22778 0.50816 0.22523 0.50465 0.20140 0.50449 0.20146 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br F O C C C C C C C C H H H H H H 0.035635 -0.190881 -0.180661 0.300244 -0.302669 -0.306466 0.208702 -0.372548 -0.362481 0.334782 -0.813059 0.244098 0.286957 0.263731 0.266617 0.293952 0.294049 0.00000 9.35998015e-01 1.01119985e+00 -6.19082484e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3791 2.5702 -0.0157 3.5023 -91.0632 -66.7313 -73.5823 -7.2779 0.0170 -0.1343 -13.9376 10.3943 3.5433 -7.2779 0.0170 -0.1343 154.8917 -13.4772 1.0598 67.7953 -4.2584 0.4601 44.5823 -6.1000 0.3681 -0.0840 -3718.4455 -452.0029 -89.3548 75.2755 -3.9231 74.3779 0.9811 -2.9280 1.6988 -659.3207 -600.2102 -99.7683 0.0751 -1.0391 27.9242 0 -496.2991878 7.827E-9 8.046E-5 -10.3622829,7.7279123,2.6343706,-5.4109413,0.0126469,-0.0998311 C01 [X(C8H6Br1F1O1)] 0.935998 1.0111998 -0.0061908 @ -0.000016383 0.000006052 -0.000003325 0.000249223 0.000004004 0.000000658 -0.000064771 -0.000089726 0.000064046 0.000186710 -0.000016398 0.000008818 -0.000218349 -0.000025832 0.000014922 -0.000114682 -0.000039520 -0.000010125 -0.000035793 0.000040714 -0.000066254 0.000182195 0.000069118 -0.000000510 0.000051673 -0.000060237 0.000000483 -0.000281753 0.000045439 -0.000001616 -0.000028914 0.000010833 -0.000090480 0.000017132 0.000033406 0.000002587 0.000009984 -0.000012720 0.000001028 0.000017507 0.000029621 0.000002046 0.000017784 -0.000036492 -0.000002712 0.000031157 0.000017686 0.000062542 -0.000002719 0.000024051 0.000017893 210.9874031999999 AuxInfo=1/0/N:5,6,8,9,11,4,10,7,1,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.1/rA:17BrFO1C3C3C3C3C3C3C3CHHHHHH/rB:;;;s4;s4;s3s4;s5;s6;s2s8s9;s1s7;s5;s6;s8;s9;s11;s11;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000096749 EM64L-G09RevD.01 29-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C8H6BrFO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.9874031999999 0 1 AuxInfo=1/0/N:5,6,8,9,11,4,10,7,1,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.1/rA:17BrFO1C3C3C3C3C3C3C3CHHHHHH/rB:;;;s4;s4;s3s4;s5;s6;s2s8s9;s1s7;s5;s6;s8;s9;s11;s11;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7391.inp" -scrdir="/scratch/" chk=000096749-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 000096749 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 79 19 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 78.9183361 18.9984033 15.9949146 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 3 1 0 0 0 0 0 0 0 0 0 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 (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| 0.000326 0.000098 0.019186 0.004710 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.139532e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 524.0925272278 123 283 123 39 39 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.9874031999999 AuxInfo=1/0/N:5,6,8,9,11,4,10,7,1,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.1/rA:17BrFO1C3C3C3C3C3C3C3CHHHHHH/rB:;;;s4;s4;s3s4;s5;s6;s2s8s9;s1s7;s5;s6;s8;s9;s11;s11;/rC:;;;;;;;;;;;;;;;;; 0.000000 8.509295 0.000000 3.107100 6.413289 0.000000 4.371486 4.203356 2.410263 0.000000 4.960764 3.693186 3.709602 1.422736 0.000000 5.466490 3.691357 2.822034 1.423490 2.453994 0.000000 2.966108 5.706696 1.258036 1.504750 2.576575 2.504806 0.000000 6.369705 2.413721 4.871508 2.461343 1.409323 2.835483 3.861323 0.000000 6.772251 2.417065 4.228134 2.462289 2.839598 1.406125 3.812476 2.473501 0.000000 7.119416 1.403476 5.040181 2.799882 2.415728 2.412355 4.303358 1.406426 1.407935 0.000000 1.997734 6.576705 2.454580 2.582251 2.970466 3.879588 1.536607 4.379621 5.044403 5.206928 0.000000 4.571666 4.566572 4.077725 2.196228 1.094651 3.454886 2.829370 2.156424 3.934114 3.402761 2.612720 0.000000 5.450588 4.592392 2.453959 2.165987 3.435266 1.094476 2.661163 3.929621 2.181269 3.417320 4.184878 4.348503 0.000000 7.026134 2.635592 5.854489 3.463016 2.193130 3.928508 4.765144 1.093423 3.453028 2.169959 5.033150 2.507172 5.022805 0.000000 7.656950 2.642546 4.898755 3.463673 3.932729 2.190586 4.694816 3.453720 1.093480 2.172681 6.025780 5.027074 2.547102 4.338045 0.000000 2.535531 6.533402 3.172329 2.870134 2.930395 4.206400 2.187374 4.268442 5.233297 5.221120 1.102690 2.393754 4.641378 4.794520 6.249484 0.000000 2.535385 6.541757 3.166340 2.874640 2.936632 4.211539 2.186268 4.275895 5.240150 5.228885 1.102920 2.398518 4.645006 4.801937 6.256404 1.798786 0.000000 C8H6BrFO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.9874031999999 AuxInfo=1/0/N:5,6,8,9,11,4,10,7,1,2,3/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.1/rA:17BrFO1C3C3C3C3C3C3C3CHHHHHH/rB:;;;s4;s4;s3s4;s5;s6;s2s8s9;s1s7;s5;s6;s8;s9;s11;s11;/rC:;;;;;;;;;;;;;;;;; 3.1863537 0.2592719 0.2401351 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= 3003 NPrTT= 15285 LenC2= 2872 LenP2D= 10368. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 123 RedAO= T EigKep= 7.00D-04 NBF= 123 NBsUse= 123 1.00D-06 EigRej= -1.00D+00 NBFU= 123 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= 121 121 121 121 121 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -496.134944796986 -496.081047171294 0.053897625691 -496.249797156951 -0.168749985656 -496.273993912083 -0.024196755132 -496.296618839695 -0.022624927612 -496.298866191294 -0.002247351600 -496.299134198975 -0.000268007681 -496.299145115538 -0.000010916563 -496.299146742820 -0.000001627282 -496.299146909092 -0.000000166272 -496.299146931538 -0.000000022446 -496.299146933069 -0.000000001531 -496.299146933312 -0.000000000243 -496.299146933338 -0.000000000026 -496.299146933333 0.000000000006 -496.299146933 15 4.850928673886e+02 -2.203893954062e+03 6.984094125120e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=30117334. IVT= 65647 IEndB= 65647 NGot= 939524096 MDV= 910376699 LenX= 910376699 LenY= 910361129 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= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 939523799 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=30106919. 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= 7626 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 52 vectors produced by pass 0 Test12= 6.07D-15 1.85D-09 XBig12= 3.66D+02 1.16D+01. AX will form 52 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 6.07D-15 1.85D-09 XBig12= 1.30D+02 2.65D+00. 51 vectors produced by pass 2 Test12= 6.07D-15 1.85D-09 XBig12= 1.04D+00 3.56D-01. 51 vectors produced by pass 3 Test12= 6.07D-15 1.85D-09 XBig12= 7.59D-04 3.54D-03. 45 vectors produced by pass 4 Test12= 6.07D-15 1.85D-09 XBig12= 1.40D-07 5.77D-05. 8 vectors produced by pass 5 Test12= 6.07D-15 1.85D-09 XBig12= 1.06D-11 3.16D-07. 2 vectors produced by pass 6 Test12= 6.07D-15 1.85D-09 XBig12= 1.59D-15 6.17D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 260 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 102.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 167.567 -8.862 97.273 -0.054 -0.093 42.311 304.787 -40.350 214.240 -0.239 -0.186 61.966 (Enter /mnt/data/applications/G09/g09/l716.exe) PT488.300S 2017-06-29T01:44:52.000+02:00 -24.29786 -18.77776 -10.02083 -10.01733 -9.97194 -9.95268 -9.95037 -9.94657 -9.94431 -9.94362 -1.12774 -0.97566 -0.81998 -0.76684 -0.72694 -0.71952 -0.66517 -0.59786 -0.58719 -0.52685 -0.50453 -0.46821 -0.45376 -0.44219 -0.43221 -0.41612 -0.41597 -0.39294 -0.38150 -0.36378 -0.35963 -0.35184 -0.33098 -0.32696 -0.26747 -0.25378 -0.24755 -0.24653 -0.22819 -0.11701 -0.07598 -0.06228 -0.02957 0.02724 0.03624 0.04579 0.05315 0.07672 0.08532 0.10668 0.12334 0.12757 0.12993 0.14443 0.15891 0.16118 0.18152 0.21740 0.23465 0.24095 0.24777 0.27422 0.27868 0.29221 0.29289 0.31393 0.31456 0.33043 0.33901 0.34522 0.36436 0.36640 0.37841 0.38397 0.39778 0.40318 0.41026 0.42920 0.44068 0.45734 0.46613 0.47103 0.47314 0.49746 0.55486 0.58021 0.59753 0.61087 0.63825 0.67384 0.72430 0.75235 0.79489 0.83735 0.86806 0.87339 0.89557 0.91744 0.92984 0.94213 0.95047 1.01847 1.05124 1.07145 1.08600 1.12664 1.18489 1.25287 1.31228 1.42419 1.65860 1.90506 6.80901 22.23785 22.44231 22.52475 22.53009 22.56074 22.63385 22.65600 22.73407 41.52426 52.96556 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Br F O C C C C C C C C H H H H H H 0.035597 -0.190865 -0.180660 0.300241 -0.302564 -0.306538 0.208712 -0.372607 -0.362427 0.334729 -0.813025 0.244097 0.286977 0.263744 0.266611 0.293941 0.294036 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Br F O C C C C C C C C 0.035597 -0.190865 -0.180660 0.300241 -0.058466 -0.019561 0.208712 -0.108863 -0.095816 0.334729 -0.225047 0.00000 8.73489894e-01 -1.06566801e+00 1.16714737e-04 1.67567326e+02 -8.86227922e+00 9.72734779e+01 -5.40762546e-02 -9.25122635e-02 4.23113351e+01 -11.3817 -7.9138 -3.2062 -0.0007 -0.0006 -0.0004 31.8157 67.2141 102.7422 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 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 31.8138 67.2052 102.7408 108.0924 174.0614 269.5024 280.3143 370.2298 408.4455 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