Gaussian 09 GINC-KIMIK2031 CBGUSER 000035572 EM64L-G09RevD.01 5-May-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 305.89109999999994 0 1 AuxInfo=1/0/N:12,13,9,8,10,11,1,2,6,5,7,3,4/E:(1,2)(5,6)(7,8)(9,10)(12,13)/CRV:4.3,5.3,6.3,9.2,10.2,11.2/rA:20BrBrOON2N2N2C3CC3C3CCHHHHHHH/rB:;;;;;;s5s6;s1s2s8;s3s6s7;s4s5s7;s3;s4;s9;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14268.inp" -scrdir="/scratch/" chk=000035572.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 000035572 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 79 79 16 16 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 3 3 0 0 2 2 2 0 0 0 0 0 0 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 (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 1 2 3 3 4 4 5 5 6 6 7 7 8 9 12 12 12 13 13 13 9 9 10 12 11 13 8 11 8 10 10 11 9 14 15 16 17 18 19 20 1.9488 1.9488 1.3753 1.4203 1.3754 1.4203 1.3428 1.3428 1.3429 1.3428 1.3428 1.3427 1.4911 1.0944 1.0952 1.0941 1.0954 1.0953 1.0952 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 8 8 10 5 5 6 1 1 1 2 2 8 3 3 6 4 4 5 3 3 3 15 15 16 4 4 4 18 18 19 3 4 5 6 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 12 13 11 10 11 6 9 9 2 8 14 8 14 14 6 7 7 5 7 7 15 16 17 16 17 17 18 19 20 19 20 20 116.5581 116.5644 113.3714 113.3677 113.3714 126.6238 116.6775 116.6987 112.924 110.9165 105.3455 110.9287 105.3573 111.101 116.6901 116.6777 126.6321 116.6969 116.6693 126.6337 111.0856 107.949 111.0848 107.8686 110.8302 107.8677 111.0861 111.0873 107.9434 110.8487 107.8594 107.8596 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 10 10 10 13 13 11 11 11 11 11 8 8 10 10 8 8 11 11 10 10 5 5 5 6 6 6 3 3 3 3 3 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 10 10 12 12 12 11 11 13 13 13 8 8 11 11 8 8 10 10 10 10 11 11 9 9 9 9 9 9 6 7 15 16 17 5 7 18 19 20 6 9 4 7 5 9 3 7 3 6 4 5 1 2 14 1 2 14 0.0152 -179.8915 -61.9399 179.988 61.9176 0.0028 179.9006 61.9427 -61.941 -179.9996 -0.0086 -179.9494 179.9012 0.0151 0.0043 179.9451 -179.9015 -0.0054 179.9068 0.0106 -179.9021 -0.016 -116.8802 116.7776 -0.0624 63.173 -63.1692 179.9907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 90 120 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 20 20 20 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= 4095 NPrTT= 20364 LenC2= 3912 LenP2D= 13539. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 146 RedAO= T EigKep= 2.57D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00884 0.01423 0.01423 0.01627 0.02018 0.02018 0.02331 0.02339 0.02448 0.02449 0.02449 0.07949 0.09351 0.10176 0.10289 0.10849 0.10851 0.12007 0.16000 0.16000 0.16000 0.16000 0.16008 0.16030 0.16061 0.17214 0.23482 0.23566 0.24621 0.25000 0.25000 0.25000 0.25000 0.25112 0.26110 0.27641 0.33166 0.34202 0.34210 0.34217 0.34267 0.34299 0.34347 0.34645 0.36341 0.42416 0.49967 0.51528 0.52189 0.52686 0.56481 0.56593 0.56844 0.59330 RFO step: Lambda=-2.22502049D-05 EMin= 8.84168105D-03 1 2 3 0.00233906 0.00000536 0.00000000 0.00000495 0.00000356 0.00000356 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 3.79697 3.79703 2.57531 2.80165 2.57713 2.79873 2.57676 2.60604 2.56820 2.59412 2.57743 2.56712 2.85427 2.07156 2.08359 2.07634 2.08358 2.08395 2.08396 2.07639 2.04987 2.05480 1.99164 1.99270 1.98733 2.19548 1.99763 2.09008 1.95150 1.93297 1.85792 1.93288 1.85792 1.92784 2.07496 2.00681 2.20142 2.07400 2.01137 2.19782 1.92733 1.81622 1.92733 1.94450 1.90308 1.94450 1.92882 1.92882 1.81600 1.90604 1.94156 1.94156 0.00026 3.14134 -1.05323 3.14146 1.05295 -0.00030 -3.14131 1.05598 -1.05588 -3.14154 -0.00006 -3.14130 -3.14110 -0.00016 0.00008 3.14129 3.14114 0.00013 -3.14135 -0.00031 3.14129 0.00033 -2.05434 2.05347 -0.00041 1.08759 -1.08779 3.14152 0.00000 -0.00001 0.00010 0.00107 0.00016 0.00102 -0.00009 0.00015 -0.00087 0.00001 -0.00087 -0.00058 0.00015 -0.00006 -0.00021 -0.00020 -0.00021 -0.00023 -0.00023 -0.00020 -0.00050 -0.00035 0.00003 0.00050 0.00009 -0.00042 0.00055 -0.00013 0.00004 0.00015 -0.00010 0.00015 -0.00010 -0.00017 0.00023 -0.00003 -0.00020 0.00017 -0.00017 0.00000 -0.00015 -0.00033 -0.00015 0.00010 0.00039 0.00010 -0.00013 -0.00012 -0.00032 0.00036 0.00008 0.00008 -0.00001 0.00002 -0.00015 0.00000 0.00015 0.00002 -0.00002 0.00015 -0.00015 0.00000 0.00000 -0.00001 -0.00003 0.00001 0.00000 0.00001 0.00003 -0.00001 -0.00001 0.00002 0.00002 -0.00002 0.00014 -0.00013 0.00001 0.00013 -0.00014 -0.00001 -0.00062 -0.00060 -0.00044 0.00255 -0.00048 0.00240 0.00015 0.00056 -0.00065 0.00022 0.00043 0.00026 -0.00064 -0.00020 -0.00039 -0.00051 -0.00039 -0.00040 -0.00040 -0.00048 -0.00008 -0.00020 -0.00059 -0.00034 0.00009 0.00096 -0.00093 -0.00003 -0.00081 0.00030 -0.00017 0.00030 -0.00017 0.00052 -0.00017 0.00022 -0.00005 -0.00026 0.00033 -0.00007 -0.00129 -0.00048 -0.00129 0.00138 0.00024 0.00138 -0.00130 -0.00130 -0.00039 0.00028 0.00133 0.00133 0.00003 -0.00007 0.00071 0.00000 -0.00071 -0.00004 0.00008 -0.00070 0.00070 0.00000 -0.00001 0.00006 0.00009 -0.00003 0.00002 -0.00005 -0.00009 0.00002 0.00005 -0.00006 -0.00006 0.00007 -0.00031 0.00029 -0.00001 -0.00025 0.00035 0.00005 0.00061 0.00057 -0.00003 0.00238 0.00012 0.00230 -0.00002 0.00036 -0.00131 0.00006 -0.00169 -0.00108 0.00078 -0.00007 -0.00043 -0.00039 -0.00042 -0.00046 -0.00047 -0.00040 -0.00283 -0.00209 0.00044 0.00202 0.00008 -0.00196 0.00231 -0.00035 0.00136 0.00091 -0.00084 0.00091 -0.00087 -0.00168 0.00099 -0.00014 -0.00085 0.00061 -0.00087 0.00027 -0.00061 -0.00294 -0.00059 0.00031 0.00322 0.00030 -0.00043 -0.00039 -0.00291 0.00303 0.00021 0.00020 -0.00068 0.00079 -0.00160 0.00002 0.00165 0.00077 -0.00089 0.00162 -0.00164 -0.00002 0.00019 -0.00067 -0.00138 0.00048 -0.00025 0.00066 0.00130 -0.00035 -0.00069 0.00091 0.00083 -0.00097 0.00191 -0.00116 0.00039 0.00111 -0.00197 -0.00042 -0.00001 -0.00003 -0.00048 0.00492 -0.00035 0.00470 0.00012 0.00092 -0.00196 0.00028 -0.00126 -0.00083 0.00014 -0.00026 -0.00082 -0.00090 -0.00082 -0.00087 -0.00087 -0.00088 -0.00291 -0.00228 -0.00015 0.00168 0.00017 -0.00100 0.00138 -0.00038 0.00055 0.00121 -0.00101 0.00121 -0.00104 -0.00116 0.00082 0.00008 -0.00090 0.00035 -0.00054 0.00020 -0.00191 -0.00342 -0.00188 0.00168 0.00344 0.00167 -0.00174 -0.00170 -0.00330 0.00330 0.00153 0.00152 -0.00065 0.00072 -0.00089 0.00003 0.00094 0.00073 -0.00082 0.00092 -0.00095 -0.00002 0.00018 -0.00061 -0.00129 0.00044 -0.00023 0.00060 0.00121 -0.00033 -0.00064 0.00085 0.00077 -0.00091 0.00160 -0.00087 0.00038 0.00085 -0.00162 -0.00036 3.79696 3.79700 2.57483 2.80658 2.57677 2.80343 2.57689 2.60696 2.56624 2.59440 2.57617 2.56630 2.85441 2.07130 2.08277 2.07544 2.08277 2.08309 2.08309 2.07550 2.04696 2.05251 1.99149 1.99438 1.98750 2.19447 1.99901 2.08970 1.95205 1.93418 1.85692 1.93409 1.85688 1.92668 2.07578 2.00689 2.20052 2.07435 2.01082 2.19801 1.92542 1.81279 1.92545 1.94618 1.90652 1.94618 1.92709 1.92711 1.81270 1.90935 1.94310 1.94309 -0.00039 -3.14112 -1.05412 3.14149 1.05389 0.00043 3.14106 1.05690 -1.05683 -3.14156 0.00012 3.14127 3.14079 0.00028 -0.00016 -3.14129 -3.14083 -0.00020 3.14120 0.00053 -3.14112 -0.00058 -2.05275 2.05260 -0.00003 1.08844 -1.08941 3.14116 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001066 0.000285 0.007593 0.002342 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.388042e-05 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 1 2 3 3 4 4 5 5 6 6 7 7 8 9 12 12 12 13 13 13 9 9 10 12 11 13 8 11 8 10 10 11 9 14 15 16 17 18 19 20 2.0093 2.0093 1.3628 1.4826 1.3638 1.481 1.3636 1.3791 1.359 1.3727 1.3639 1.3585 1.5104 1.0962 1.1026 1.0988 1.1026 1.1028 1.1028 1.0988 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0011|-DE/DX = 0.0002|-DE/DX = 0.001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0009|-DE/DX = 0.0|-DE/DX = -0.0009|-DE/DX = -0.0006|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002 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 10 11 8 8 10 5 5 6 1 1 1 2 2 8 3 3 6 4 4 5 3 3 3 15 15 16 4 4 4 18 18 19 3 4 5 6 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 12 13 11 10 11 6 9 9 2 8 14 8 14 14 6 7 7 5 7 7 15 16 17 16 17 17 18 19 20 19 20 20 117.449 117.7312 114.1123 114.1731 113.8656 125.7915 114.4557 119.7528 111.8127 110.7509 106.4512 110.746 106.4508 110.4569 118.8862 114.9819 126.1318 118.8315 115.2428 125.9256 110.4276 104.0616 110.4281 111.4114 109.0386 111.4119 110.5135 110.5131 104.0492 109.2083 111.2435 111.2435 -DE/DX = -0.0005|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001 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 12 12 10 10 10 13 13 11 11 11 11 11 8 8 10 10 8 8 11 11 10 10 5 5 5 6 6 3 3 3 3 3 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 10 10 12 12 12 11 11 13 13 13 8 8 11 11 8 8 10 10 10 10 11 11 9 9 9 9 9 6 7 15 16 17 5 7 18 19 20 6 9 4 7 5 9 3 7 3 6 4 5 1 2 14 1 2 0.015 -180.0145 -60.3458 179.9923 60.3297 -0.0171 180.0162 60.5031 -60.4976 -179.9972 -0.0036 180.0169 180.028 -0.0091 0.0044 -180.0171 -180.0258 0.0074 180.014 -0.018 -180.0171 0.0189 -117.7052 117.655 -0.0233 62.3141 -62.3258 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 305.89109999999994 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0.00004 -0.02582 0.00000 -0.00004 -0.00010 -0.06818 -0.04223 -0.00012 0.00325 0.00005 0.00018 0.05003 0.00693 0.07071 -0.02768 0.00034 -0.00005 -0.10395 -0.00106 -0.00055 -0.22601 0.02389 0.50809 0.45972 -1.08040 -0.24345 1.00489 -0.00238 0.00219 0.95184 0.27748 0.43790 0.00012 -0.39476 -0.00052 -0.00380 -1.32692 -0.22767 0.28016 -0.19704 -1.00859 -0.00686 -0.00191 -0.03474 -0.15597 -0.95290 -0.00906 -0.00126 0.34436 0.91301 -0.26933 0.15800 0.39886 0.00179 0.06468 -0.15359 0.00110 -0.04631 -0.00062 -0.43408 -0.00033 -0.00256 -0.00067 0.00714 0.59721 -0.43529 0.01050 -0.60577 0.98933 0.00060 0.26686 -0.82250 -0.01208 -0.10488 -0.05584 -1.31933 -0.55035 0.06150 0.32952 0.16383 1.30216 -0.03372 -1.04684 0.00383 -1.60647 -0.46801 -1.33922 -1.03725 -0.03797 -0.32174 -0.44700 -0.03264 -0.03197 0.02351 -0.00021 0.00249 -0.01966 -0.01364 -0.08552 0.05052 -0.00932 0.01601 0.03974 -0.01818 0.02390 -0.00958 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.21681 0.77212 1.23037 1.38513 1.03349 0.40514 0.53603 0.23665 0.02358 0.02441 0.02142 1.21681 0.77215 1.23108 1.38515 1.03276 0.40574 0.53605 0.23606 0.02360 0.02441 0.02143 1.13229 0.85938 0.95092 0.86190 1.06204 1.11701 1.27431 0.17382 0.29567 0.45139 1.13229 0.85938 0.95127 0.86198 1.05172 1.12567 1.27539 0.22409 0.24381 0.45135 1.15965 0.83033 0.88612 0.72046 0.96172 1.11284 0.89991 -0.03416 0.21994 0.30731 1.15966 0.83031 0.88781 0.71658 1.14653 0.92946 0.89727 0.24698 -0.11013 0.29797 1.15966 0.83035 0.88895 0.71716 0.99987 1.06523 0.89881 -0.00801 0.11140 0.27549 1.17440 0.81412 0.78682 0.24676 0.89507 0.90831 0.76006 0.03951 -0.06496 0.21862 1.17450 0.81388 0.71041 1.06292 0.83578 0.97287 0.74462 0.20377 0.27311 0.13957 1.17434 0.81423 0.78873 0.23463 0.90214 0.83946 0.80252 0.14322 0.09067 0.17828 1.17434 0.81423 0.78762 0.23642 0.83013 0.90902 0.80373 0.03639 0.20338 0.17986 1.17427 0.81431 0.75243 0.66199 0.69056 0.99191 0.98935 0.04943 0.20185 0.20133 1.17427 0.81432 0.75254 0.65602 0.95350 0.73081 0.98724 0.19508 0.06334 0.19763 0.50599 0.10537 0.51380 0.24209 0.51549 0.24376 0.51375 0.24222 0.51399 0.24803 0.51404 0.24799 0.51532 0.24103 -0.1205 -1.8165 0.0052 1.8205 -90.4570 -94.3214 -92.4547 -17.0454 0.0037 0.0058 1.9540 -1.9103 -0.0436 -17.0454 0.0037 0.0058 155.5373 111.1547 -0.0812 26.8911 29.2782 0.0202 38.8116 39.4894 0.0021 -0.0439 -2296.4878 -1852.7301 -560.7615 -369.6577 0.2656 -323.6643 0.1855 -0.0405 0.0207 -667.2291 -467.9946 -412.8163 0.0389 -0.0310 -64.7447 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 305.89109999999994 AuxInfo=1/0/N:12,13,9,8,10,11,1,2,6,5,7,3,4/E:(1,2)(5,6)(7,8)(9,10)(12,13)/CRV:4.3,5.3,6.3,9.2,10.2,11.2/rA:20BrBrOON2N2N2C3CC3C3CCHHHHHHH/rB:;;;;;;s5s6;s1s2s8;s3s6s7;s4s5s7;s3;s4;s9;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.327869 0.000000 5.458322 5.458412 0.000000 6.080603 6.080046 4.598195 0.000000 3.873742 3.873225 4.084992 2.361254 0.000000 3.354628 3.354654 2.355649 4.089721 2.423602 0.000000 5.323282 5.322800 2.299452 2.298991 2.438360 2.439816 0.000000 2.910158 2.910102 3.551848 3.560586 1.363565 1.359035 2.736987 0.000000 2.009270 2.009301 4.836449 4.778958 2.417832 2.483076 4.246331 1.510412 0.000000 4.579586 4.579279 1.362794 3.516237 2.722567 1.372749 1.363915 2.293323 3.702054 0.000000 4.955822 4.955129 3.511991 1.363757 1.379059 2.726248 1.358462 2.301636 3.667417 2.281439 0.000000 5.324923 5.325474 1.482571 5.922356 4.967056 2.711719 3.659047 4.070018 5.023169 2.432674 4.714021 0.000000 6.287672 6.287182 5.921609 1.481022 2.719887 4.973323 3.657663 4.082550 4.938125 4.717041 2.435763 7.149361 0.000000 2.546846 2.546868 5.688806 4.713541 2.467355 3.386034 4.714035 2.154165 1.096224 4.447190 3.842599 6.029556 4.538248 0.000000 4.649079 5.253254 2.134195 6.170858 4.985924 2.683801 4.012559 3.974164 4.748834 2.742566 4.914514 1.102587 7.303429 5.778616 0.000000 6.361426 6.362001 2.048619 6.646699 5.946620 3.780848 4.347782 5.132751 6.121537 3.290910 5.536569 1.098752 7.960203 7.122872 1.818647 0.000000 5.252467 4.649675 2.134198 6.171146 4.986103 2.683795 4.012633 3.974328 4.748900 2.742460 4.914622 1.102584 7.303807 5.778801 1.795695 1.818649 0.000000 5.749024 6.247297 6.173047 2.134063 2.694963 4.996084 4.013766 3.990786 4.660451 4.920013 2.748898 7.306457 1.102781 4.165060 7.293839 8.169527 7.512256 0.000000 6.247936 5.748714 6.173406 2.134061 2.695124 4.996410 4.013892 3.991127 4.660716 4.920225 2.748856 7.306929 1.102786 4.165336 7.512379 8.170015 7.294707 1.797912 0.000000 7.352767 7.352323 6.645197 2.047148 3.788799 5.952063 4.345808 5.144678 6.036820 5.539534 3.292751 7.959705 1.098776 5.618889 8.166214 8.693586 8.166652 1.817007 1.817011 0.000000 0.4767329 0.2725722 0.2485030 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= 143 143 143 143 143 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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= 4095 NPrTT= 20364 LenC2= 3908 LenP2D= 13447. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 146 RedAO= T EigKep= 2.77D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 144 144 144 144 144 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -573.372532336835 -573.396816398558 -0.024284061724 -573.561607158959 -0.164790760401 -573.561626247263 -0.000019088304 -573.566960114006 -0.005333866744 -573.567830673779 -0.000870559773 -573.567850316089 -0.000019642310 -573.567853776818 -0.000003460729 -573.567854529225 -0.000000752407 -573.567854553317 -0.000000024092 -573.567854559828 -0.000000006511 -573.567854560269 -0.000000000440 -573.567854560341 -0.000000000072 -573.567854560337 0.000000000004 -573.567854560 14 5.542073333036e+02 -2.824203973970e+03 9.491396494915e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255024. IVT= 84290 IEndB= 84290 NGot= 939524096 MDV= 881857261 LenX= 881857261 LenY= 881835504 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -4.74193148e-02 -7.14672357e-01 2.02998860e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 35 8 8 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.011857662 -0.000022470 -0.017593791 -0.011806389 -0.000001151 0.017606144 0.038281145 -0.001565797 -0.000112114 -0.011534941 0.035083733 -0.000117985 -0.007713360 -0.020134435 -0.000050452 -0.009860957 -0.006708262 -0.000048190 0.012084450 0.011572149 -0.000081629 -0.015859737 -0.010843639 0.000052276 0.013025351 -0.016377661 -0.000065610 -0.009265020 0.030513813 0.000155385 0.032439767 0.006557726 0.000178072 -0.031180143 0.007656408 0.000097585 0.015999459 -0.027244093 -0.000034105 0.003750656 0.000692907 0.000011871 -0.003936960 -0.005805157 -0.001818019 0.005286245 0.006406463 -0.000001798 -0.003894396 -0.005776971 0.001756467 -0.004272892 -0.005384489 -0.001978352 -0.004312509 -0.005411736 0.002048036 0.004627892 0.006792664 -0.000003789 0.038281145 0.012861645 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -573.580507163051 -573.580622922317 -0.000115759266 -573.580568151509 0.000054770808 -573.580653991467 -0.000085839959 -573.580656200241 -0.000002208774 -573.580656327222 -0.000000126981 -573.580656347285 -0.000000020063 -573.580656350155 -0.000000002870 -573.580656350294 -0.000000000139 -573.580656350317 -0.000000000023 -573.580656350318 -0.000000000001 -573.580656350 11 5.534830108756e+02 -2.797321913318e+03 9.363057924223e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255024. IVT= 84290 IEndB= 84290 NGot= 939524096 MDV= 881857261 LenX= 881857261 LenY= 881835504 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= 10731 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 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 -18.829840 -18.827535 -14.040863 -14.036315 -14.033267 -10.057107 -10.055588 -10.026538 -10.025328 -9.965798 -9.961262 -1.033132 -1.018683 -0.954124 -0.867099 -0.847079 -0.798675 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0.04479 0.04027 -0.03546 0.01494 -0.00001 -0.04695 0.00001 0.00010 0.18631 0.04641 0.16177 0.00008 0.00002 0.00594 -0.00008 -0.13274 0.02034 0.00428 -0.00001 -0.00200 0.00000 -0.00001 0.00001 -0.01927 -0.01782 0.00001 0.00272 0.00000 -0.00001 0.00836 0.00166 0.00001 0.00459 -0.01623 -0.00002 0.00000 -0.00005 -0.00001 -0.01565 -0.00476 -0.04131 0.05650 -0.09345 0.03278 0.00025 0.09218 -0.00002 -0.07415 -0.00336 0.01481 -0.00007 -0.03198 -0.00001 -0.07898 0.05255 -0.00008 -0.04069 0.05784 -0.07146 0.03298 0.02575 0.00004 -0.01949 0.05460 0.00005 -0.04998 0.00005 -0.02827 0.01275 -0.00604 -0.01534 0.03902 -0.03308 0.00010 -0.02309 -0.00010 -0.00005 -0.03374 0.03366 0.00007 0.00006 0.03481 0.18162 -0.13251 -0.02411 0.00020 0.07641 0.00004 0.00805 0.02980 -0.00114 0.18648 -0.08277 0.32101 0.15813 -0.14215 0.05655 0.07234 -0.00016 0.00027 -0.56732 0.23251 0.95471 0.24448 0.62811 0.50898 0.17340 -0.00374 0.16460 0.16634 0.07584 0.01284 0.00002 0.00051 -0.00146 0.00425 0.01564 -0.00889 0.00095 0.00095 -0.00246 0.00354 0.00770 0.00041 -0.00031 0.00007 -0.00123 -0.00004 0.00025 0.00022 0.00002 -0.00057 0.00010 0.00203 0.00001 0.00155 -0.00161 0.00055 -0.00322 0.00565 -0.00055 0.00000 -0.00543 -0.00226 0.00367 -0.01554 0.02289 0.00232 -0.01975 0.00402 0.00000 -0.01942 0.00000 0.00006 0.11917 0.03744 0.11611 0.00006 0.00001 0.02710 -0.00006 -0.10768 0.01650 -0.00107 -0.00001 -0.01263 0.00000 -0.00001 0.00003 -0.06533 -0.03253 0.00002 0.00209 -0.00001 0.00000 0.08573 0.04187 0.00008 0.01465 -0.14598 -0.00006 0.00001 0.00495 0.00008 -0.36331 0.07835 -0.46702 0.39272 -1.03696 0.33450 0.00285 1.11999 -0.00032 -1.04346 0.46073 0.47357 -0.00037 -0.19656 -0.00003 -0.93810 0.52911 -0.00094 -0.32984 0.33001 -0.86716 0.06392 0.31624 -0.00015 -0.08999 0.80537 0.00016 -0.55031 0.00074 0.49636 -0.11230 0.44268 -0.34408 0.07340 -0.01631 -0.00029 -0.00119 -0.00010 -0.00040 -0.15008 0.34189 0.00090 0.00005 -0.19981 0.48207 -0.50317 0.42647 0.00047 0.80229 -0.00024 0.32010 -0.68500 0.00138 -0.18821 -0.14852 -1.27782 -0.51327 0.11329 0.10476 0.11022 0.00024 -0.00041 1.17398 -0.43440 -1.99651 -0.46870 -1.12241 -0.74464 0.01465 0.36806 -0.29056 -0.02316 -0.01889 0.04307 -0.00014 -0.00021 -0.01203 -0.01594 -0.08798 0.05101 -0.00749 0.01653 0.03588 -0.01313 0.02200 -0.00233 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.21806 0.77129 1.22443 1.38194 1.03141 0.41529 0.54531 0.25680 0.02383 0.02526 0.02038 1.21806 0.77130 1.22457 1.38191 1.03129 0.41540 0.54530 0.25672 0.02383 0.02526 0.02038 1.13236 0.85931 0.95508 0.87448 1.05701 1.10289 1.26756 0.21141 0.28157 0.45251 1.13236 0.85931 0.95498 0.87436 1.04207 1.11607 1.26961 0.21705 0.27560 0.45299 1.15973 0.83030 0.88593 0.74770 0.94612 1.09563 0.89685 -0.02434 0.24384 0.31908 1.15971 0.83031 0.88599 0.74077 1.13469 0.91427 0.89706 0.26306 -0.10267 0.30463 1.15973 0.83029 0.89191 0.73402 0.98822 1.05357 0.89508 0.01039 0.12051 0.28412 1.17447 0.81416 0.78640 0.26995 0.87946 0.89768 0.75687 0.03409 -0.06615 0.21663 1.17464 0.81388 0.71655 1.04835 0.81696 0.95900 0.71501 0.19834 0.23845 0.16311 1.17440 0.81426 0.78958 0.24854 0.89085 0.83437 0.79279 0.14500 0.08318 0.18428 1.17441 0.81426 0.78891 0.25022 0.82586 0.89664 0.79343 0.03052 0.19702 0.18467 1.17437 0.81428 0.75404 0.68216 0.66102 0.98121 0.98523 0.05323 0.19673 0.20176 1.17437 0.81429 0.75394 0.67712 0.92859 0.71630 0.98283 0.18585 0.07109 0.19821 0.50397 0.12330 0.50945 0.24102 0.51233 0.24814 0.50945 0.24102 0.50975 0.24670 0.50975 0.24670 0.51217 0.24541 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Br Br O O N N N C C C C C C H H H H H H H 0.085983 0.085970 -0.194173 -0.194424 -0.100839 -0.027824 0.032151 0.236437 -0.844295 0.042761 0.044061 -0.504055 -0.502594 0.372731 0.249526 0.239530 0.249530 0.243549 0.243552 0.242423 0.00000 8.32351588e-02 -5.72426164e-01 -5.04004766e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2116 -1.4550 -0.0013 1.4703 -88.8671 -93.1108 -93.1141 -18.9926 -0.0036 -0.0035 2.8302 -1.4134 -1.4168 -18.9926 -0.0036 -0.0035 172.7525 130.2592 -0.2903 28.8028 34.2134 -0.1028 41.2697 43.4039 -0.1094 -0.0206 -2342.4284 -1959.3830 -585.7818 -415.4615 0.0036 -378.2508 0.0361 -0.0177 0.0296 -700.7404 -485.0448 -440.0169 -0.0046 -0.0361 -75.4806 0 -573.5806564 4.948E-9 4.906E-4 2.1041925,-1.050838,-1.0533546,-14.1205584,-0.0026954,-0.002623 C01 [X(C6H7Br2N3O2)] 0.0832352 -0.5724262 -0.000504 @ 0.000060766 -0.000092914 -0.000034408 0.000063947 -0.000093694 0.000030808 0.001333978 0.000350312 0.000022480 0.000008366 0.001283469 0.000023874 -0.000166960 0.000315785 0.000008762 0.000916981 -0.000884409 0.000003964 -0.000647268 -0.000572505 0.000041734 -0.000209480 0.000139470 0.000048679 -0.000538571 0.000229986 -0.000011806 0.000364563 0.000075537 -0.000064810 -0.000262461 0.000367646 -0.000073479 -0.001871276 -0.000389515 -0.000001155 0.000133442 -0.001817387 0.000003720 -0.000005322 0.000069027 0.000001469 0.000276673 0.000201895 0.000020481 0.000228908 -0.000169502 0.000000406 0.000274797 0.000202373 -0.000018838 0.000129328 0.000310662 0.000040053 0.000131937 0.000310158 -0.000042394 -0.000222346 0.000163604 0.000000460 305.89109999999994 AuxInfo=1/0/N:12,13,9,8,10,11,1,2,6,5,7,3,4/E:(1,2)(5,6)(7,8)(9,10)(12,13)/CRV:4.3,5.3,6.3,9.2,10.2,11.2/rA:20BrBrOON2N2N2C3CC3C3CCHHHHHHH/rB:;;;;;;s5s6;s1s2s8;s3s6s7;s4s5s7;s3;s4;s9;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000035572 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C6H7Br2N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 305.89109999999994 0 1 AuxInfo=1/0/N:12,13,9,8,10,11,1,2,6,5,7,3,4/E:(1,2)(5,6)(7,8)(9,10)(12,13)/CRV:4.3,5.3,6.3,9.2,10.2,11.2/rA:20BrBrOON2N2N2C3CC3C3CCHHHHHHH/rB:;;;;;;s5s6;s1s2s8;s3s6s7;s4s5s7;s3;s4;s9;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18499.inp" -scrdir="/scratch/" chk=000035572-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 000035572 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 79 79 16 16 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 3 3 0 0 2 2 2 0 0 0 0 0 0 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 (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| 0.001912 0.000494 0.004116 0.002022 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.789282e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 733.9524605593 146 330 146 47 47 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 305.89109999999994 AuxInfo=1/0/N:12,13,9,8,10,11,1,2,6,5,7,3,4/E:(1,2)(5,6)(7,8)(9,10)(12,13)/CRV:4.3,5.3,6.3,9.2,10.2,11.2/rA:20BrBrOON2N2N2C3CC3C3CCHHHHHHH/rB:;;;;;;s5s6;s1s2s8;s3s6s7;s4s5s7;s3;s4;s9;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.327869 0.000000 5.458321 5.458412 0.000000 6.080603 6.080046 4.598195 0.000000 3.873742 3.873225 4.084992 2.361254 0.000000 3.354628 3.354654 2.355649 4.089721 2.423602 0.000000 5.323282 5.322800 2.299452 2.298991 2.438360 2.439815 0.000000 2.910158 2.910102 3.551848 3.560587 1.363565 1.359035 2.736987 0.000000 2.009270 2.009302 4.836448 4.778959 2.417832 2.483075 4.246331 1.510411 0.000000 4.579585 4.579279 1.362794 3.516238 2.722566 1.372748 1.363915 2.293323 3.702053 0.000000 4.955822 4.955129 3.511991 1.363757 1.379059 2.726248 1.358461 2.301636 3.667417 2.281439 0.000000 5.324923 5.325474 1.482571 5.922356 4.967056 2.711719 3.659047 4.070019 5.023169 2.432674 4.714021 0.000000 6.287672 6.287183 5.921608 1.481023 2.719887 4.973323 3.657663 4.082550 4.938125 4.717041 2.435763 7.149361 0.000000 2.546846 2.546868 5.688806 4.713541 2.467356 3.386034 4.714034 2.154165 1.096224 4.447189 3.842599 6.029556 4.538248 0.000000 4.649079 5.253255 2.134195 6.170858 4.985925 2.683801 4.012559 3.974165 4.748834 2.742566 4.914514 1.102587 7.303430 5.778617 0.000000 6.361426 6.362001 2.048619 6.646699 5.946620 3.780848 4.347782 5.132751 6.121536 3.290910 5.536568 1.098752 7.960203 7.122872 1.818647 0.000000 5.252467 4.649675 2.134198 6.171146 4.986103 2.683795 4.012633 3.974328 4.748900 2.742460 4.914622 1.102583 7.303807 5.778802 1.795695 1.818649 0.000000 5.749024 6.247296 6.173046 2.134063 2.694963 4.996083 4.013766 3.990785 4.660451 4.920013 2.748898 7.306457 1.102782 4.165060 7.293839 8.169527 7.512256 0.000000 6.247936 5.748714 6.173405 2.134061 2.695123 4.996410 4.013891 3.991126 4.660716 4.920225 2.748856 7.306929 1.102785 4.165336 7.512380 8.170015 7.294707 1.797911 0.000000 7.352766 7.352322 6.645197 2.047148 3.788798 5.952063 4.345808 5.144678 6.036820 5.539534 3.292751 7.959705 1.098775 5.618889 8.166215 8.693586 8.166652 1.817007 1.817010 0.000000 C6H7Br2N3O2 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 0 305.89109999999994 AuxInfo=1/0/N:12,13,9,8,10,11,1,2,6,5,7,3,4/E:(1,2)(5,6)(7,8)(9,10)(12,13)/CRV:4.3,5.3,6.3,9.2,10.2,11.2/rA:20BrBrOON2N2N2C3CC3C3CCHHHHHHH/rB:;;;;;;s5s6;s1s2s8;s3s6s7;s4s5s7;s3;s4;s9;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;; 0.4767329 0.2725722 0.2485030 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= 4095 NPrTT= 20364 LenC2= 3908 LenP2D= 13447. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 146 RedAO= T EigKep= 2.77D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 144 144 144 144 144 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -573.396271517309 -573.411214140479 -0.014942623170 -573.573334652565 -0.162120512086 -573.572127324506 0.001207328058 -573.578918167298 -0.006790842792 -573.580639265348 -0.001721098050 -573.580660503918 -0.000021238570 -573.580664732786 -0.000004228868 -573.580665793617 -0.000001060831 -573.580665827592 -0.000000033974 -573.580665839831 -0.000000012239 -573.580665841368 -0.000000001537 -573.580665841619 -0.000000000252 -573.580665841630 -0.000000000011 -573.580665841626 0.000000000004 -573.580665842 15 5.534830997476e+02 -2.797322227731e+03 9.363060015826e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255260. IVT= 84526 IEndB= 84526 NGot= 939524096 MDV= 881857025 LenX= 881857025 LenY= 881835268 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523746 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59176950. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 7.39D-15 1.59D-09 XBig12= 2.49D+02 8.45D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.39D-15 1.59D-09 XBig12= 1.42D+02 2.09D+00. 60 vectors produced by pass 2 Test12= 7.39D-15 1.59D-09 XBig12= 7.41D-01 1.46D-01. 60 vectors produced by pass 3 Test12= 7.39D-15 1.59D-09 XBig12= 7.35D-04 4.66D-03. 52 vectors produced by pass 4 Test12= 7.39D-15 1.59D-09 XBig12= 2.77D-07 7.14D-05. 12 vectors produced by pass 5 Test12= 7.39D-15 1.59D-09 XBig12= 3.29D-11 7.52D-07. 2 vectors produced by pass 6 Test12= 7.39D-15 1.59D-09 XBig12= 2.99D-15 4.94D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 306 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 141.730 -14.066 138.727 0.000 0.000 107.713 249.670 -28.873 253.031 0.006 -0.002 193.807 (Enter /mnt/data/applications/G09/g09/l716.exe) PT788.500S Fri May 5 13:09:11 2017 -18.82984 -18.82753 -14.04086 -14.03630 -14.03327 -10.05711 -10.05558 -10.02654 -10.02532 -9.96580 -9.96126 -1.03313 -1.01868 -0.95412 -0.86710 -0.84707 -0.79867 -0.74288 -0.69889 -0.68255 -0.66901 -0.59377 -0.58273 -0.54816 -0.50992 -0.47491 -0.46448 -0.44600 -0.43392 -0.41619 -0.40835 -0.39957 -0.39521 -0.38884 -0.34960 -0.34298 -0.32961 -0.31948 -0.31717 -0.27923 -0.26988 -0.26328 -0.25968 -0.25758 -0.25580 -0.25110 -0.23920 -0.12137 -0.09857 -0.07978 -0.03422 0.01844 0.02200 0.02826 0.03604 0.04018 0.04719 0.05940 0.06523 0.06543 0.08548 0.10511 0.12352 0.13689 0.14138 0.15940 0.16121 0.16406 0.16878 0.17583 0.20366 0.20889 0.21549 0.21656 0.22987 0.24727 0.25765 0.25901 0.27057 0.28668 0.29563 0.30369 0.31539 0.32609 0.33415 0.34783 0.36119 0.37804 0.38174 0.39910 0.40744 0.41681 0.42843 0.44457 0.45136 0.45239 0.47147 0.47248 0.49828 0.52020 0.53039 0.56589 0.57134 0.62340 0.63727 0.68290 0.68955 0.69627 0.71297 0.74853 0.76161 0.78204 0.79888 0.81331 0.83553 0.85284 0.87417 0.93699 0.98192 1.02041 1.03979 1.05859 1.06630 1.07598 1.10333 1.11609 1.16784 1.29235 1.32064 1.40236 1.42574 1.69723 1.70815 6.30866 6.64329 22.35856 22.39691 22.40284 22.49430 22.50651 22.55454 31.45335 31.50637 31.51160 41.49653 41.50003 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 Br Br O O N N N C C C C C C H H H H H H H 0.085929 0.085916 -0.194216 -0.194435 -0.100710 -0.027831 0.032221 0.236190 -0.844105 0.042849 0.044073 -0.504030 -0.502673 0.372705 0.249513 0.239523 0.249517 0.243557 0.243559 0.242450 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Br Br O O N N N C C C C C C 0.085929 0.085916 -0.194216 -0.194435 -0.100710 -0.027831 0.032221 0.236190 -0.471400 0.042849 0.044073 0.234523 0.226892 0.00000 -2.44863796e-01 -5.24034818e-01 -5.52044961e-04 1.41730304e+02 -1.40659632e+01 1.38727342e+02 3.64094868e-04 -3.20087461e-04 1.07713403e+02 -8.2542 -0.0007 -0.0007 -0.0006 4.8984 8.0951 18.3149 61.2857 76.8458 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 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 17.9617 61.2813 76.8429 92.7377 123.1145 124.9918 134.5846 146.4833 176.9999 194.5042 219.4209 225.1681 242.4368 309.0385 380.7438 518.8622 558.3075 564.1357 580.6388 658.8205 680.8054 707.8424 724.4714 812.7644 862.7070 891.4318 950.7279 1008.6246 1059.6878 1114.8488 1115.5941 1142.1584 1157.3974 1169.5930 1182.7120 1242.7245 1314.3868 1327.2258 1378.8388 1429.1208 1442.1524 1452.2851 1454.0018 1458.9694 1461.6491 1474.0046 1505.0121 3006.5357 3007.7741 3110.3192 3111.9442 3151.5981 3152.2677 3152.7751 9.5333 15.4677 3.1396 6.4198 1.3262 9.4807 1.0773 2.8103 5.2341 4.9340 6.5878 14.3697 7.1262 5.0146 4.9002 10.0269 10.2311 7.2570 6.4090 6.3040 6.5430 12.1521 10.3327 12.1999 8.2583 13.5232 9.1200 5.1733 9.8958 1.2531 1.2522 1.4292 1.4748 1.0611 1.7532 4.3643 4.0324 8.2148 2.2146 7.9863 1.3681 1.0494 1.0500 1.0810 1.0550 2.0326 5.6564 1.0296 1.0295 1.1047 1.1047 1.1048 1.0889 1.1046 0.0018 0.0342 0.0109 0.0325 0.0118 0.0873 0.0115 0.0355 0.0966 0.1100 0.1869 0.4293 0.2468 0.2822 0.4185 1.5905 1.8790 1.3607 1.2731 1.6121 1.7868 3.5874 3.1953 4.7483 3.6213 6.3315 4.8569 3.1008 6.5472 0.9176 0.9182 1.0985 1.1640 0.8552 1.4449 3.9711 4.1045 8.5258 2.4806 9.6102 1.6764 1.3041 1.3079 1.3557 1.3280 2.6020 7.5487 5.4834 5.4873 6.2966 6.3030 6.4653 6.3753 6.4693 0.2854 0.1033 12.3537 1.3292 0.0049 1.3897 0.0213 0.1352 5.1377 0.2096 3.0336 0.8439 7.5136 8.9518 0.8894 7.6507 85.5688 8.1095 12.4897 65.3970 5.2302 0.0007 77.4332 2.5166 7.0414 10.0604 3.6519 3.8012 95.0793 0.1129 0.0029 2.7687 0.1189 29.2244 16.6404 284.0841 334.2057 123.0830 250.2588 248.6649 11.1565 15.8292 17.5127 142.7392 16.1799 60.5280 622.2138 39.3147 26.5189 23.3886 19.5717 18.8023 1.8526 19.8892 35 35 8 8 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.07 0.17 0.01 0.07 -0.17 0.01 0.00 0.00 -0.14 0.00 0.00 0.21 0.00 0.00 0.03 0.00 0.00 -0.12 0.00 0.00 0.04 0.00 0.00 -0.07 0.00 0.00 -0.10 0.00 0.00 -0.07 0.00 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0.05 0.00 -0.17 -0.05 0.00 -0.18 0.08 0.00 0.00 0.17 0.00 -0.05 -0.06 0.00 -0.08 0.20 0.00 -0.02 0.13 0.00 0.05 0.04 0.00 -0.16 -0.05 0.00 -0.09 -0.13 0.00 0.20 -0.11 0.00 0.13 0.14 0.00 -0.06 -0.25 0.01 -0.26 -0.04 0.00 -0.06 -0.25 -0.01 0.29 -0.28 -0.01 0.29 -0.28 0.01 0.33 0.17 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.01 -0.17 0.15 0.00 0.00 -0.22 0.00 0.06 -0.01 0.00 0.03 0.00 0.00 0.04 0.01 0.00 0.06 0.00 0.00 0.05 0.02 0.00 0.00 0.07 0.00 0.07 -0.05 0.00 -0.11 0.30 0.00 0.08 -0.29 0.00 0.04 0.02 0.00 -0.12 0.39 -0.01 0.05 0.23 0.00 -0.12 0.39 0.01 0.11 -0.34 -0.01 0.11 -0.34 0.01 0.13 -0.18 0.00 0.00 0.01 -0.01 0.00 0.01 0.01 -0.05 -0.22 0.00 0.17 -0.14 0.00 0.15 0.38 0.00 -0.36 0.21 0.00 -0.05 0.11 0.00 -0.05 0.14 0.00 0.06 -0.10 0.00 -0.24 -0.08 0.00 0.23 0.09 0.00 0.11 -0.20 0.00 0.03 -0.22 0.00 0.15 -0.09 0.00 0.08 -0.14 0.01 0.16 -0.22 0.00 0.08 -0.14 -0.01 0.02 -0.16 -0.01 0.02 -0.16 0.01 0.01 -0.27 0.00 0.03 -0.02 0.06 -0.03 0.02 0.06 0.00 0.00 -0.06 0.00 0.00 -0.05 0.00 0.00 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