Gaussian 09 GINC-KIMIK2035 CBGUSER 000021642 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 167.96759999999995 0 1 AuxInfo=1/0/N:4,5,6,8,7,3,1,2/E:(1,2,3)/CRV:5.3,8.1/rA:19BrO1CCCCC3CHHHHHHHHHHH/rB:;;s3;s3;s3;s2s3;s1s7;s4;s4;s4;s5;s5;s5;s6;s6;s6;s8;s8;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29216.inp" -scrdir="/scratch/" chk=000021642.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 000021642 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 79 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 7 4 5 6 7 9 10 11 12 13 14 15 16 17 8 18 19 1.9406 1.2332 1.539 1.5346 1.534 1.545 1.0961 1.0952 1.096 1.0961 1.0962 1.0957 1.0952 1.096 1.0961 1.5156 1.0901 1.0905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 6 3 3 3 9 9 10 3 3 3 12 12 13 3 3 3 15 15 16 2 2 3 1 1 1 7 7 18 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 5 6 7 6 7 7 9 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 3 8 8 7 18 19 18 19 19 108.4641 108.8827 109.6086 110.3326 110.5529 108.9752 111.153 112.0278 110.9546 107.1593 107.9555 107.3834 111.1062 111.2973 111.3806 107.4237 107.64 107.805 112.1562 111.0515 110.9558 107.2106 107.4447 107.8114 120.7705 121.8708 117.3541 109.6893 106.1513 106.4347 111.4214 111.1903 111.6915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 5 5 6 6 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 7 7 7 7 7 7 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 7 7 7 7 7 7 8 8 8 8 8 8 9 10 11 9 10 11 9 10 11 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 2 8 2 8 2 8 1 18 19 1 18 19 53.4375 173.2922 -66.704 -66.6531 53.2017 173.2054 174.2255 -65.9198 54.084 -179.6898 60.6428 -59.6931 -60.5071 179.8255 59.4896 60.1084 -59.5591 -179.8949 -53.8736 66.0638 -174.0432 -172.8017 -52.8643 67.0287 65.6426 -174.42 -54.527 -120.761 59.9977 -1.247 179.5116 120.1746 -59.0667 3.704 120.9469 -113.7483 -177.0636 -59.8207 65.4841 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 100 114 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 19 19 19 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= 2415 NPrTT= 11662 LenC2= 2394 LenP2D= 8878. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 103 RedAO= T EigKep= 3.44D-03 NBF= 103 NBsUse= 103 1.00D-06 EigRej= -1.00D+00 NBFU= 103 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00181 0.00278 0.00307 0.00407 0.00429 0.02299 0.04800 0.05147 0.05262 0.05360 0.05504 0.05595 0.05649 0.05674 0.06318 0.06837 0.07565 0.13258 0.14668 0.15230 0.15446 0.15974 0.15995 0.16000 0.16006 0.16036 0.16061 0.16177 0.16449 0.16618 0.18456 0.23122 0.24921 0.27122 0.27804 0.28784 0.30005 0.30702 0.33009 0.34024 0.34060 0.34109 0.34122 0.34145 0.34170 0.34198 0.34319 0.34513 0.34794 0.35464 0.88062 RFO step: Lambda=-1.48238429D-07. 1 2 3 0.00105365 0.00000115 0.00000000 0.00000074 0.00000038 0.00000038 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 3.78719 2.36657 2.95299 2.92592 2.93652 2.94271 2.08890 2.08970 2.08707 2.08763 2.08296 2.08906 2.08848 2.08883 2.08950 2.90272 2.08176 2.08492 1.91000 1.91518 1.86140 1.91792 1.90420 1.95404 1.90504 1.95934 1.93545 1.88124 1.88894 1.89180 1.94016 1.93704 1.91580 1.87554 1.89221 1.90188 1.96740 1.90504 1.94544 1.87210 1.89254 1.87785 2.12876 2.13747 2.01684 1.98748 1.85693 1.84566 1.94805 1.92058 1.90025 1.04863 3.13333 -1.03081 -1.05713 1.02758 -3.13657 3.10617 -1.09231 1.02673 -3.13190 1.06486 -1.03855 -1.02781 -3.11424 1.06553 1.12071 -0.96572 -3.06913 -0.96906 1.10927 -3.10206 -3.07002 -0.99169 1.08017 1.09423 -3.11062 -1.03877 -1.72098 1.40467 0.34038 -2.81717 2.46720 -0.69035 0.21992 2.32285 -1.84857 -2.90564 -0.80271 1.30906 0.00000 0.00000 0.00003 -0.00008 0.00006 -0.00010 0.00000 -0.00005 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00004 0.00000 -0.00002 -0.00002 0.00000 0.00005 0.00004 -0.00003 -0.00004 -0.00001 -0.00002 0.00003 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00001 -0.00005 0.00000 0.00003 0.00002 0.00002 -0.00001 0.00002 -0.00002 0.00000 -0.00004 -0.00001 0.00001 0.00005 0.00000 -0.00002 0.00002 0.00001 0.00003 -0.00002 -0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 -0.00003 -0.00003 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00003 0.00002 0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00002 0.00003 0.00008 -0.00001 0.00000 -0.00002 -0.00002 0.00003 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00004 -0.00005 -0.00001 -0.00004 0.00003 0.00015 -0.00002 -0.00013 0.00000 -0.00009 0.00001 0.00002 -0.00001 0.00001 0.00006 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00005 -0.00004 0.00000 -0.00001 0.00000 0.00000 -0.00007 -0.00012 0.00018 -0.00007 0.00003 0.00001 0.00016 -0.00014 0.00001 -0.00050 -0.00057 -0.00048 -0.00047 -0.00054 -0.00045 -0.00059 -0.00065 -0.00056 0.00013 0.00015 0.00013 0.00013 0.00015 0.00013 0.00004 0.00006 0.00004 0.00025 0.00025 0.00022 0.00030 0.00029 0.00026 0.00047 0.00046 0.00043 0.00059 0.00035 0.00056 0.00032 0.00045 0.00022 -0.00024 -0.00014 -0.00011 -0.00001 0.00010 0.00012 -0.00019 0.00003 0.00011 -0.00030 0.00016 -0.00025 0.00001 -0.00008 -0.00004 0.00001 0.00002 -0.00002 0.00001 0.00000 0.00002 0.00026 0.00002 0.00000 0.00003 0.00010 0.00039 0.00014 -0.00023 -0.00043 -0.00007 -0.00009 0.00021 -0.00001 -0.00016 0.00012 0.00006 -0.00004 -0.00010 -0.00006 0.00009 0.00006 -0.00034 0.00019 0.00022 0.00001 0.00001 -0.00008 0.00015 -0.00006 -0.00010 -0.00009 -0.00024 -0.00007 0.00029 0.00001 0.00007 -0.00006 -0.00018 0.00005 -0.00032 -0.00044 -0.00020 -0.00010 -0.00022 0.00002 -0.00047 -0.00041 -0.00039 -0.00024 -0.00017 -0.00015 -0.00083 -0.00076 -0.00074 -0.00030 -0.00038 -0.00023 -0.00050 -0.00057 -0.00042 -0.00002 -0.00009 0.00006 -0.00178 -0.00183 -0.00165 -0.00169 -0.00191 -0.00195 0.00246 0.00230 0.00260 0.00251 0.00235 0.00265 -0.00011 0.00002 0.00012 -0.00032 0.00014 -0.00023 0.00001 -0.00010 -0.00004 0.00001 0.00003 -0.00001 0.00000 0.00000 0.00003 0.00029 -0.00003 0.00000 -0.00001 0.00013 0.00054 0.00012 -0.00035 -0.00042 -0.00016 -0.00009 0.00022 -0.00003 -0.00014 0.00018 0.00004 -0.00003 -0.00009 -0.00008 0.00010 0.00006 -0.00029 0.00015 0.00022 0.00000 0.00000 -0.00008 0.00009 -0.00018 0.00008 -0.00016 -0.00021 -0.00006 0.00045 -0.00013 0.00009 -0.00056 -0.00075 -0.00042 -0.00079 -0.00098 -0.00065 -0.00068 -0.00088 -0.00054 -0.00034 -0.00026 -0.00026 -0.00011 -0.00002 -0.00002 -0.00079 -0.00070 -0.00070 -0.00005 -0.00013 -0.00001 -0.00020 -0.00028 -0.00016 0.00045 0.00037 0.00049 -0.00119 -0.00147 -0.00109 -0.00137 -0.00146 -0.00174 0.00222 0.00217 0.00249 0.00250 0.00245 0.00277 3.78708 2.36658 2.95311 2.92559 2.93666 2.94249 2.08890 2.08960 2.08703 2.08764 2.08299 2.08905 2.08848 2.08883 2.08953 2.90302 2.08173 2.08492 1.90999 1.91531 1.86194 1.91804 1.90385 1.95362 1.90488 1.95926 1.93567 1.88122 1.88880 1.89198 1.94020 1.93701 1.91571 1.87546 1.89231 1.90194 1.96711 1.90519 1.94565 1.87210 1.89254 1.87777 2.12885 2.13730 2.01692 1.98732 1.85672 1.84560 1.94850 1.92045 1.90033 1.04807 3.13258 -1.03123 -1.05792 1.02660 -3.13722 3.10548 -1.09319 1.02618 -3.13224 1.06460 -1.03881 -1.02792 -3.11426 1.06551 1.11992 -0.96642 -3.06983 -0.96911 1.10914 -3.10207 -3.07022 -0.99197 1.08001 1.09468 -3.11026 -1.03828 -1.72217 1.40319 0.33929 -2.81854 2.46574 -0.69208 0.22214 2.32502 -1.84608 -2.90314 -0.80026 1.31183 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000099 0.000025 0.005545 0.001054 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.001814e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 8 7 4 5 6 7 9 10 11 12 13 14 15 16 17 8 18 19 2.0041 1.2523 1.5627 1.5483 1.5539 1.5572 1.1054 1.1058 1.1044 1.1047 1.1023 1.1055 1.1052 1.1054 1.1057 1.5361 1.1016 1.1033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 5 5 6 3 3 3 9 9 10 3 3 3 12 12 13 3 3 3 15 15 16 2 2 3 1 1 1 7 7 18 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 5 6 7 6 7 7 9 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 3 8 8 7 18 19 18 19 19 109.435 109.7316 106.6504 109.8886 109.1027 111.9585 109.1506 112.2621 110.8933 107.7872 108.2281 108.3921 111.1629 110.9841 109.767 107.4603 108.4158 108.9696 112.7235 109.151 111.4652 107.2634 108.4344 107.5927 121.9689 122.4681 115.5564 113.8744 106.3943 105.7485 111.615 110.0413 108.8761 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 D34 D35 D36 D37 D38 5 5 5 6 6 6 7 7 7 4 4 4 6 6 6 7 7 7 4 4 4 5 5 5 7 7 7 4 4 5 5 6 6 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 7 7 7 7 7 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 7 7 7 7 7 7 8 8 8 8 8 9 10 11 9 10 11 9 10 11 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 2 8 2 8 2 8 1 18 19 1 18 60.0819 179.5266 -59.0612 -60.5689 58.8758 -179.7121 177.9703 -62.585 58.8272 -179.4447 61.0121 -59.5048 -58.8894 -178.4327 61.0505 64.2117 -55.3316 -175.8484 -55.5231 63.5564 -177.7349 -175.899 -56.8195 61.8892 62.6948 -178.2256 -59.517 -98.6048 80.4814 19.5021 -161.4117 141.3599 -39.5539 12.6003 133.0895 -105.9154 -166.4808 -45.9917 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 167.96759999999995 AuxInfo=1/0/N:4,5,6,8,7,3,1,2/E:(1,2,3)/CRV:5.3,8.1/rA:19BrO1CCCCC3CHHHHHHHHHHH/rB:;;s3;s3;s3;s2s3;s1s7;s4;s4;s4;s5;s5;s5;s6;s6;s6;s8;s8;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.927730 0.000000 4.303446 2.420190 0.000000 4.834741 3.470543 1.538970 0.000000 5.337136 2.740866 1.534587 2.493857 0.000000 4.861587 3.453455 1.533997 2.499923 2.518734 0.000000 2.836324 1.233239 1.544967 2.520159 2.531123 2.506254 0.000000 1.940618 2.406555 2.614497 3.093154 3.933685 3.068739 1.515554 0.000000 5.917765 4.365463 2.188003 1.096116 2.692572 2.808072 3.484355 4.132079 0.000000 4.628103 3.958287 2.198189 1.095154 3.466615 2.712153 2.834615 2.833909 1.763277 0.000000 4.789602 3.416513 2.185434 1.096013 2.798146 3.463640 2.723552 3.345733 1.772969 1.765737 0.000000 5.427192 2.692338 2.183540 3.464442 1.096113 2.780178 2.788046 4.226800 3.718673 4.335956 3.800066 0.000000 5.391050 2.702133 2.185971 2.751211 1.096162 3.482823 2.786556 4.221905 3.022009 3.791187 2.607349 1.767085 0.000000 6.329778 3.830539 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-0.01103 -0.01390 0.00211 0.02892 0.04509 -0.05108 -0.06078 0.00238 0.03607 0.00566 0.07610 0.00331 -0.02242 0.04440 -0.04471 0.05502 0.00409 -0.00782 0.13439 -0.05635 0.01522 0.26250 0.01162 -0.54832 -0.22035 -0.03139 -0.05022 0.62870 0.47246 0.69579 0.34669 0.56319 -0.24077 0.72644 0.12741 0.06842 -0.69160 0.92922 -0.92870 0.27550 0.43485 0.37925 0.72537 0.80414 0.44272 -0.14001 1.15051 0.46449 -0.25249 -0.31994 -0.14546 0.20158 0.06118 -0.13735 0.01770 -1.03545 -0.35775 -0.01857 -0.06365 -0.28266 -0.08214 0.81708 -0.25315 0.58699 -0.30054 0.15530 -0.48854 0.29584 -0.15778 -1.69336 -0.17102 -0.39657 -0.61490 -0.46387 1.18975 -1.11752 0.02584 -0.29253 0.36145 -1.85092 1.30386 0.88475 0.55313 -0.10568 -0.09667 -0.04351 -0.09426 0.04767 -0.12796 0.02650 0.04386 0.02496 -0.00725 0.00000 -0.00025 -0.00031 -0.00010 -0.00004 -0.00007 -0.00010 0.00622 0.06175 0.02609 -0.08849 0.00251 0.03081 0.07856 0.11347 0.00792 0.18791 -0.00522 -0.08326 0.02598 0.05574 -0.07803 -0.02386 -0.07743 0.02947 0.04279 -0.02294 -0.00227 -0.08152 -0.04115 0.02708 -0.09342 -0.01488 -0.03365 0.00937 -0.00568 0.02722 -0.00616 0.06424 0.03530 -0.00190 0.04902 -0.03446 -0.01812 0.00609 0.04915 0.01083 -0.05249 0.04476 0.04512 0.05992 -0.05202 0.06600 -0.09274 0.00219 0.02597 -0.06778 0.06040 -0.03049 -0.04667 -0.00037 0.01075 -0.00458 -0.07686 -0.01852 0.06104 -0.05121 -0.03486 -0.00640 -0.07294 0.01658 -0.06884 -0.04889 -0.10602 -0.14718 0.07834 0.09383 -0.29339 0.00539 0.29742 -0.08245 0.06163 0.18870 0.22087 0.63430 -0.43574 -0.07931 0.36793 0.01731 -0.76232 -0.77069 0.41534 0.03703 -0.08858 0.03382 0.05665 0.01914 -0.00565 0.00806 0.00171 0.00125 -0.00235 0.00079 0.00011 0.00053 0.00383 -0.00019 0.00002 0.00098 -0.00008 -0.01255 -0.01119 -0.00501 -0.01190 0.01098 0.00469 0.02956 0.04472 -0.01039 0.08174 -0.00172 -0.03501 0.00242 0.06564 -0.03132 -0.01871 -0.05150 0.04060 0.04886 -0.01110 0.00292 -0.14055 -0.04073 0.01545 -0.28334 -0.03687 -0.51325 0.27380 -0.05521 -0.04584 -0.02045 0.70908 0.84061 0.31527 0.58254 -0.41457 -0.69174 0.09699 0.50735 -0.12443 -0.94264 0.87086 0.44939 0.53148 -0.48713 0.76198 -0.96622 -0.10554 0.60583 -0.66989 0.46484 -0.27453 -0.43280 0.08685 0.25735 0.14112 -0.12071 0.12177 0.97512 -0.31486 0.05459 0.22765 -0.23263 -0.01357 -0.70369 -0.43892 0.52402 -0.27675 0.22520 0.49112 0.31125 -0.12594 -1.72483 -0.06575 -0.43902 -0.41468 -0.29092 -1.39023 1.14308 0.25845 -0.26803 -0.16072 1.85621 0.94471 -1.04597 0.41181 0.12243 -0.13070 -0.05803 -0.09492 0.05489 -0.11942 -0.03684 0.04883 0.03385 -0.01163 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 C 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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 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 C 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.21275 0.76992 0.97113 1.31735 1.36922 0.20379 0.48368 0.54841 0.02335 0.02501 0.02541 1.13253 0.85912 0.98015 0.85730 1.34161 1.10280 0.93186 0.39144 0.21281 0.33608 1.17435 0.81399 0.73045 0.47595 0.84574 0.88276 0.86076 0.03258 -0.02100 -0.02409 1.17423 0.81426 0.72528 0.70260 0.92798 0.90552 0.88632 0.24374 0.18987 0.15805 1.17422 0.81427 0.72594 0.69581 0.89677 0.88696 0.93747 0.18647 0.13779 0.25014 1.17422 0.81426 0.72519 0.70399 0.92873 0.90580 0.88827 0.24437 0.18976 0.15909 1.17465 0.81379 0.79434 0.33184 0.92985 0.87170 0.65346 0.02332 0.00512 0.15666 1.17430 0.81406 0.72063 0.87627 0.75974 0.92907 0.97582 0.10904 0.19461 0.30325 0.51261 0.25633 0.51694 0.27380 0.51396 0.25141 0.51231 0.25436 0.51212 0.25480 0.51405 0.27878 0.51670 0.27050 0.51260 0.25612 0.51396 0.25126 0.50993 0.18154 0.50922 0.18059 -3.1619 3.1374 0.0421 4.4545 -63.8340 -61.7252 -57.5465 2.1848 0.0969 0.2111 -2.7988 -0.6900 3.4888 2.1848 0.0969 0.2111 -91.7546 -5.2648 1.6761 -26.7390 -6.5029 0.1768 -24.7102 -5.1965 0.3016 0.3249 -1503.5588 -361.5323 -244.0915 -53.6562 1.3700 -11.4377 -0.0279 3.7375 0.2411 -320.5817 -302.5421 -96.9090 0.8385 0.9717 -3.0518 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 167.96759999999995 AuxInfo=1/0/N:4,5,6,8,7,3,1,2/E:(1,2,3)/CRV:5.3,8.1/rA:19BrO1CCCCC3CHHHHHHHHHHH/rB:;;s3;s3;s3;s2s3;s1s7;s4;s4;s4;s5;s5;s5;s6;s6;s6;s8;s8;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.132517 0.000000 4.410517 2.461364 0.000000 4.868503 3.311257 1.562657 0.000000 5.497631 2.788429 1.548328 2.539555 0.000000 4.950822 3.666770 1.553938 2.548775 2.539498 0.000000 2.977868 1.252333 1.557217 2.502261 2.529894 2.578634 0.000000 2.004092 2.448091 2.616901 3.254504 3.916449 2.960226 1.536054 0.000000 5.942163 4.261275 2.190234 1.105398 2.767185 2.780456 3.471887 4.233928 0.000000 4.526019 3.755533 2.230257 1.105824 3.521587 2.814335 2.785913 2.987234 1.786500 0.000000 4.935571 3.155631 2.211929 1.104430 2.785105 3.518335 2.733111 3.666308 1.790371 1.792568 0.000000 5.627514 2.922182 2.202904 3.515069 1.104729 2.787564 2.818389 4.129047 3.783082 4.393308 3.809896 0.000000 5.545921 2.568789 2.198779 2.797710 1.102257 3.508602 2.741746 4.257273 3.139782 3.822583 2.589058 1.779360 0.000000 6.469920 3.869298 2.185672 2.768033 1.105483 2.784330 3.494981 4.766260 2.535001 3.790425 3.114732 1.792801 1.797017 0.000000 4.662492 4.114067 2.227762 2.792371 3.522473 1.105176 2.888598 2.697392 3.107865 2.604526 3.821703 3.831091 4.388272 3.787627 0.000000 6.019882 4.534537 2.182551 2.803527 2.741494 1.105360 3.526351 4.022892 2.579502 3.182888 3.809524 3.078752 3.768420 2.525722 1.779971 0.000000 5.044207 3.770617 2.212430 3.525358 2.818430 1.105717 2.844800 3.179850 3.808307 3.830251 4.387551 2.613291 3.824220 3.179970 1.793563 1.784168 0.000000 2.544839 3.236893 2.802568 2.944727 4.292488 3.013777 2.195381 1.101620 3.864476 2.330056 3.458627 4.713873 4.666249 4.972469 2.447332 3.942456 3.528839 0.000000 2.536513 3.079115 2.996900 3.922343 4.210106 2.819862 2.176758 1.103295 4.762239 3.691565 4.511403 4.191677 4.749648 5.009764 2.499873 3.908197 2.714810 1.793670 0.000000 3.0114141 0.5920129 0.5597898 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= 103 103 103 103 103 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 2415 NPrTT= 11662 LenC2= 2392 LenP2D= 8851. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 103 RedAO= T EigKep= 3.64D-03 NBF= 103 NBsUse= 103 1.00D-06 EigRej= -1.00D+00 NBFU= 103 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= 103 103 103 103 103 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -323.175099817644 -323.189399923503 -0.014300105860 -323.349891806937 -0.160491883433 -323.347144732398 0.002747074539 -323.396965683598 -0.049820951200 -323.408753871185 -0.011788187587 -323.409272029881 -0.000518158696 -323.409277615276 -0.000005585395 -323.409278011236 -0.000000395960 -323.409278029985 -0.000000018748 -323.409278031656 -0.000000001671 -323.409278031777 -0.000000000121 -323.409278031784 -0.000000000007 -323.409278031786 -0.000000000002 -323.409278032 14 3.133117456740e+02 -1.489228294537e+03 4.817414396207e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15345430. IVT= 51651 IEndB= 51651 NGot= 939524096 MDV= 925126400 LenX= 925126400 LenY= 925115350 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= 5356 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.24400554e+00 1.23434980e+00 1.65645820e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.026546325 -0.003260207 -0.000556179 0.007952711 -0.028876423 -0.000012683 -0.006151867 0.003624966 -0.004115129 0.003951626 0.003501493 -0.006437281 0.002796179 -0.005735038 0.002667756 0.001082276 0.002241074 0.008181834 -0.020072400 0.011430323 0.000387294 -0.003047141 -0.000652470 -0.000957987 -0.005533309 -0.000398885 0.001099523 0.002783891 0.006831640 0.000115205 0.000373866 -0.003312936 -0.006107950 0.001721121 -0.003767234 0.003513838 0.002053236 -0.003064913 -0.003464893 -0.005363764 0.004696130 -0.000132869 0.002810017 0.006420779 -0.000456706 -0.005763102 -0.000007991 -0.000915168 0.000338417 -0.003165075 0.006301210 -0.003520572 0.007046217 -0.002913942 -0.002957510 0.006448551 0.003804128 0.028876423 0.007163044 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -323.415383056050 -323.415397104819 -0.000014048770 -323.415396275903 0.000000828916 -323.415397207311 -0.000000931407 -323.415397233037 -0.000000025726 -323.415397233610 -0.000000000573 -323.415397233618 -0.000000000008 -323.415397233623 -0.000000000004 -323.415397234 8 3.128985527234e+02 -1.478912943909e+03 4.768406084143e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15344788. IVT= 51651 IEndB= 51651 NGot= 939524096 MDV= 925126400 LenX= 925126400 LenY= 925115350 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= 5356 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 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 -18.771543 -10.005486 -9.964591 -9.941443 -9.906843 -9.906314 -9.890505 -0.970087 -0.766825 -0.750754 -0.661649 -0.638024 -0.626233 -0.556481 -0.469982 -0.443720 -0.436070 -0.410566 -0.401864 -0.381664 -0.366410 -0.355751 -0.351914 -0.335954 -0.329484 -0.321478 -0.304871 -0.302875 -0.243752 -0.242024 -0.213788 -0.081426 -0.053389 0.033008 0.044422 0.054043 0.082681 0.096212 0.101547 0.107524 0.110640 0.123533 0.134514 0.147695 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-0.05320 -0.06711 0.01117 -0.04990 0.02406 -0.07178 0.04238 -0.00395 -0.01472 0.06458 0.05263 -0.00776 -0.02047 0.10036 -0.09663 0.02768 0.20519 0.07412 -0.59417 -0.16971 0.02383 0.32858 0.46232 0.00632 0.39445 0.59033 0.18138 -1.06403 -0.58860 0.08311 -0.10917 0.59552 0.91440 -0.40665 -0.76521 -0.40067 -0.13406 -0.63967 -0.28239 -1.34380 0.53440 0.41035 -0.17124 -0.17711 0.34091 0.26567 -0.48806 0.50197 -0.23464 0.07232 -1.00662 0.09241 0.12604 -0.05345 -0.25170 -0.45405 0.18765 0.71581 0.84602 -0.18482 0.22506 -0.42766 -0.45000 0.88692 -0.92146 -0.56533 0.47116 -0.95695 -0.02221 1.15211 0.53308 0.74468 -1.03780 -0.67327 1.19678 -1.67220 -0.08242 -0.51203 -0.22975 -0.12607 -0.05701 -0.07440 0.03261 -0.12996 0.05925 -0.01005 -0.00644 -0.01119 0.00000 -0.00029 -0.00030 -0.00002 -0.00015 -0.00002 -0.00011 0.00600 0.05254 0.04023 -0.09102 -0.00447 0.02789 0.08303 0.09827 0.01685 0.18591 -0.00583 0.09441 0.02494 0.02248 0.10203 0.01361 0.02921 -0.06644 0.05481 0.00856 0.01977 -0.08242 -0.00390 0.03560 -0.08761 -0.05079 -0.02886 0.01133 -0.00657 -0.01494 0.02415 0.04146 0.04025 0.01177 0.07336 0.02160 -0.02890 0.03099 -0.03448 0.03236 -0.02295 -0.02433 0.05382 0.08094 0.04592 -0.04225 0.07078 0.03055 -0.03462 0.04610 -0.02724 0.08140 -0.07193 -0.00452 -0.05593 0.03787 -0.04636 -0.02088 0.03264 0.01390 -0.04604 0.01695 -0.07787 0.02906 -0.08522 0.01136 -0.12034 -0.16965 0.12666 -0.02744 0.26667 -0.05761 0.21481 0.09996 -0.18483 -0.16848 0.47816 0.53517 -0.04766 0.83768 -0.19029 0.05849 0.50520 0.40385 -0.12669 0.37929 -0.52296 0.01443 0.03900 0.01970 -0.00542 0.00625 0.00106 -0.00101 -0.00659 0.00052 0.00016 0.00089 0.00391 -0.00042 0.00003 0.00063 0.00026 -0.01669 -0.00891 -0.00718 -0.01255 0.00184 0.00593 0.02980 0.03535 0.00112 0.10109 0.00669 0.04039 -0.00068 0.00183 0.08429 0.00817 0.03172 -0.04616 0.05851 -0.00791 0.01169 -0.13519 0.00982 0.02127 -0.23534 -0.11328 -0.49941 0.33361 -0.11171 0.16626 0.23349 0.44027 0.76846 0.63613 1.15550 0.56597 -0.25364 0.04034 -0.32598 0.67051 -0.49963 -0.19516 0.66969 0.90507 0.40666 -0.38903 0.58793 0.39599 0.02902 0.57770 -0.21104 0.50719 -0.61126 -0.24101 -0.28414 0.41729 0.15121 -0.52582 0.34721 -0.02868 -0.36240 0.34136 -0.07726 0.02039 -0.69688 0.01924 0.60497 -0.28039 0.26382 0.37805 -0.19017 0.72213 -1.22386 -0.29300 0.77789 0.20813 -0.97849 -1.34379 0.13300 -1.49368 -0.00817 0.16859 -1.22541 -0.46788 0.65804 -0.11408 0.72671 -0.10384 -0.11848 -0.10481 0.06277 -0.10206 0.05041 -0.05431 0.04745 -0.01513 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 C 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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 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 C 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.21424 0.77088 0.94959 1.35619 1.33901 0.20841 0.53768 0.53065 0.02271 0.02595 0.02579 1.13256 0.85909 0.98139 0.86588 1.33353 1.07828 0.94900 0.40280 0.22871 0.33203 1.17441 0.81401 0.72879 0.50051 0.83676 0.87337 0.85175 0.05545 -0.00645 -0.00929 1.17427 0.81428 0.72511 0.70682 0.91911 0.90677 0.87160 0.22095 0.19911 0.14872 1.17425 0.81430 0.72481 0.70373 0.89184 0.88052 0.93337 0.18579 0.13728 0.24669 1.17426 0.81430 0.72356 0.71353 0.92268 0.89813 0.88311 0.22671 0.19169 0.16597 1.17471 0.81380 0.79474 0.35119 0.92001 0.84490 0.66198 0.00757 0.00915 0.15821 1.17441 0.81407 0.72144 0.88261 0.73640 0.93083 0.94713 0.12351 0.22055 0.25513 0.50875 0.26613 0.51191 0.28205 0.50932 0.24982 0.50987 0.26937 0.50811 0.24661 0.51011 0.28581 0.51295 0.27098 0.50904 0.26637 0.51009 0.26409 0.50700 0.20293 0.50386 0.19557 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Br O C C C C C C H H H H H H H H H H H 0.018914 -0.163279 0.180695 -0.686755 -0.692579 -0.713950 0.263737 -0.806063 0.225120 0.206048 0.240860 0.220761 0.245286 0.204077 0.216072 0.224588 0.225826 0.290075 0.300568 0.00000 -1.34005106e+00 1.14066642e+00 4.36863559e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4061 2.8993 1.1104 4.6087 -64.2549 -61.9498 -57.8562 1.7260 1.6933 -0.9409 -2.9013 -0.5961 3.4974 1.7260 1.6933 -0.9409 -95.4930 -14.8804 20.0390 -29.8109 -8.8745 5.2389 -26.1506 -8.6293 7.6469 -0.0933 -1554.7751 -370.1693 -263.0770 -79.6961 19.1837 -45.1882 -15.7280 37.7695 -8.8354 -337.6540 -312.9243 -105.5090 -1.9356 13.6285 -14.4228 0 -323.4153972 5.493E-9 4.151E-5 -2.1570354,-0.4432088,2.6002441,1.2832752,1.2589143,-0.6995548 C01 [X(C6H11Br1O1)] -1.3400511 1.1406664 0.4368636 @ -0.000006026 0.000000366 -0.000017501 0.000016292 0.000009920 -0.000005757 0.000010217 -0.000007198 -0.000153481 0.000036635 0.000026085 -0.000064217 0.000045652 0.000024020 0.000014758 0.000039272 0.000018830 0.000104116 -0.000127920 -0.000079620 0.000135500 -0.000011101 0.000042174 -0.000013225 -0.000005363 -0.000012026 0.000001255 -0.000028869 -0.000035014 0.000024938 -0.000035917 0.000017693 0.000008364 0.000019234 -0.000003599 -0.000013422 0.000011489 -0.000003458 -0.000002963 0.000018167 0.000012317 -0.000003356 0.000002988 -0.000021493 -0.000027765 0.000004420 -0.000005304 0.000002361 -0.000013703 0.000003803 0.000003214 0.000018283 0.000020129 0.000023233 0.000006249 -0.000007624 -0.000016052 167.96759999999995 AuxInfo=1/0/N:4,5,6,8,7,3,1,2/E:(1,2,3)/CRV:5.3,8.1/rA:19BrO1CCCCC3CHHHHHHHHHHH/rB:;;s3;s3;s3;s2s3;s1s7;s4;s4;s4;s5;s5;s5;s6;s6;s6;s8;s8;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000021642 EM64L-G09RevD.01 26-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C6H11BrO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 167.96759999999995 0 1 AuxInfo=1/0/N:4,5,6,8,7,3,1,2/E:(1,2,3)/CRV:5.3,8.1/rA:19BrO1CCCCC3CHHHHHHHHHHH/rB:;;s3;s3;s3;s2s3;s1s7;s4;s4;s4;s5;s5;s5;s6;s6;s6;s8;s8;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19410.inp" -scrdir="/scratch/" chk=000021642-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 000021642 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 79 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000191 0.000062 0.047606 0.011987 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.225620e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 365.7583899405 103 231 103 31 31 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 167.96759999999995 AuxInfo=1/0/N:4,5,6,8,7,3,1,2/E:(1,2,3)/CRV:5.3,8.1/rA:19BrO1CCCCC3CHHHHHHHHHHH/rB:;;s3;s3;s3;s2s3;s1s7;s4;s4;s4;s5;s5;s5;s6;s6;s6;s8;s8;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.132517 0.000000 4.410517 2.461365 0.000000 4.868503 3.311257 1.562657 0.000000 5.497631 2.788430 1.548328 2.539555 0.000000 4.950821 3.666770 1.553937 2.548775 2.539497 0.000000 2.977868 1.252333 1.557217 2.502261 2.529894 2.578634 0.000000 2.004091 2.448091 2.616902 3.254505 3.916449 2.960227 1.536054 0.000000 5.942162 4.261274 2.190234 1.105397 2.767184 2.780456 3.471886 4.233929 0.000000 4.526018 3.755533 2.230258 1.105824 3.521588 2.814335 2.785913 2.987235 1.786500 0.000000 4.935571 3.155630 2.211929 1.104430 2.785104 3.518334 2.733111 3.666308 1.790370 1.792569 0.000000 5.627514 2.922182 2.202904 3.515069 1.104729 2.787564 2.818389 4.129047 3.783082 4.393308 3.809895 0.000000 5.545921 2.568790 2.198780 2.797711 1.102258 3.508602 2.741746 4.257273 3.139782 3.822584 2.589057 1.779360 0.000000 6.469919 3.869297 2.185671 2.768033 1.105483 2.784330 3.494981 4.766260 2.535001 3.790426 3.114731 1.792801 1.797016 0.000000 4.662491 4.114067 2.227762 2.792371 3.522472 1.105176 2.888598 2.697393 3.107865 2.604526 3.821702 3.831092 4.388272 3.787627 0.000000 6.019881 4.534536 2.182550 2.803526 2.741494 1.105359 3.526350 4.022892 2.579502 3.182889 3.809523 3.078752 3.768420 2.525722 1.779971 0.000000 5.044207 3.770616 2.212430 3.525358 2.818430 1.105717 2.844799 3.179850 3.808308 3.830252 4.387551 2.613291 3.824221 3.179970 1.793563 1.784168 0.000000 2.544839 3.236893 2.802568 2.944727 4.292488 3.013777 2.195381 1.101621 3.864476 2.330056 3.458627 4.713873 4.666250 4.972469 2.447332 3.942456 3.528839 0.000000 2.536512 3.079116 2.996901 3.922344 4.210106 2.819863 2.176758 1.103295 4.762239 3.691566 4.511403 4.191677 4.749649 5.009765 2.499874 3.908197 2.714810 1.793671 0.000000 C6H11BrO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 167.96759999999995 AuxInfo=1/0/N:4,5,6,8,7,3,1,2/E:(1,2,3)/CRV:5.3,8.1/rA:19BrO1CCCCC3CHHHHHHHHHHH/rB:;;s3;s3;s3;s2s3;s1s7;s4;s4;s4;s5;s5;s5;s6;s6;s6;s8;s8;/rC:;;;;;;;;;;;;;;;;;;; 3.0114145 0.5920129 0.5597899 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= 2415 NPrTT= 11662 LenC2= 2392 LenP2D= 8851. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 103 RedAO= T EigKep= 3.64D-03 NBF= 103 NBsUse= 103 1.00D-06 EigRej= -1.00D+00 NBFU= 103 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= 103 103 103 103 103 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -323.189597799222 -323.182470196792 0.007127602430 -323.345416270896 -0.162946074104 -323.356442624740 -0.011026353843 -323.411566365159 -0.055123740420 -323.415168660994 -0.003602295835 -323.415386753854 -0.000218092859 -323.415388986827 -0.000002232974 -323.415389177399 -0.000000190571 -323.415389192375 -0.000000014976 -323.415389193681 -0.000000001306 -323.415389193742 -0.000000000061 -323.415389193748 -0.000000000006 -323.415389194 13 3.128985455366e+02 -1.478912958740e+03 4.768406340688e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=15344960. IVT= 51823 IEndB= 51823 NGot= 402653184 MDV= 388255316 LenX= 388255316 LenY= 388244266 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= 5356 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 402652887 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=15342067. 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= 5356 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 58 vectors produced by pass 0 Test12= 3.72D-15 1.67D-09 XBig12= 1.12D+02 4.39D+00. AX will form 58 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 3.72D-15 1.67D-09 XBig12= 3.54D+01 1.53D+00. 57 vectors produced by pass 2 Test12= 3.72D-15 1.67D-09 XBig12= 5.91D-02 4.33D-02. 57 vectors produced by pass 3 Test12= 3.72D-15 1.67D-09 XBig12= 1.67D-05 5.91D-04. 27 vectors produced by pass 4 Test12= 3.72D-15 1.67D-09 XBig12= 1.20D-09 4.55D-06. 3 vectors produced by pass 5 Test12= 3.72D-15 1.67D-09 XBig12= 4.87D-14 3.46D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 259 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 80.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 107.219 5.391 74.050 1.893 0.704 61.468 158.829 19.465 135.275 3.740 0.588 94.198 (Enter /mnt/data/applications/G09/g09/l716.exe) PT417.100S 2017-04-26T06:07:03.000+02:00 -18.77154 -10.00548 -9.96459 -9.94144 -9.90684 -9.90632 -9.89051 -0.97008 -0.76682 -0.75075 -0.66165 -0.63803 -0.62623 -0.55648 -0.46998 -0.44372 -0.43607 -0.41057 -0.40186 -0.38166 -0.36641 -0.35575 -0.35192 -0.33595 -0.32948 -0.32148 -0.30487 -0.30287 -0.24375 -0.24203 -0.21379 -0.08142 -0.05339 0.03302 0.04436 0.05406 0.08267 0.09621 0.10155 0.10752 0.11064 0.12354 0.13451 0.14770 0.15389 0.15608 0.17013 0.17785 0.18759 0.20539 0.21063 0.22163 0.26246 0.27038 0.27500 0.27783 0.28563 0.31914 0.32990 0.34242 0.35410 0.37047 0.37729 0.39600 0.40662 0.41894 0.46077 0.46614 0.47003 0.47877 0.50453 0.52979 0.54455 0.62367 0.66149 0.74404 0.77558 0.85467 0.89039 0.89602 0.93388 0.95860 0.99657 1.04763 1.05041 1.07513 1.10916 1.13032 1.13511 1.14932 1.20191 1.25256 1.28072 1.31686 1.67120 6.68538 22.39924 22.55558 22.56745 22.61902 22.62684 22.66039 41.52814 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Br O C C C C C C H H H H H H H H H H H 0.018888 -0.163312 0.180527 -0.686817 -0.692547 -0.713875 0.263939 -0.806115 0.225152 0.206070 0.240884 0.220751 0.245289 0.204082 0.216066 0.224564 0.225811 0.290073 0.300571 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 Br O C C C C C C 0.018888 -0.163312 0.180527 -0.014711 -0.022425 -0.047434 0.263939 -0.215471 0.00000 -1.26934566e+00 -1.29477422e+00 -1.42080381e-02 1.07219204e+02 5.39099354e+00 7.40504058e+01 1.89349488e+00 7.04431168e-01 6.14677453e+01 -8.9003 -3.1610 0.0004 0.0005 0.0006 8.4335 26.1128 67.8274 143.2483 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 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 25.5548 67.7245 143.2364 177.9193 199.9773 216.3242 249.7755 271.9493 300.8397 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