Gaussian 09 GINC-KIMIK2132 CBGUSER 000082131 EM64L-G09RevD.01 12-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 207.9883999999999 0 1 AuxInfo=1/0/N:10,8,9,6,4,5,7,11,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:18BrOO1C3C3C3C3C3C3CC3HHHHHHH/rB:;;;;s4s5;s1s4;s5;s7s8;s4;s2s3s5;s6;s8;s9;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16074.inp" -scrdir="/scratch/" chk=000082131.chk nprocshared=8 mem=31GB #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 000082131 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 79 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 15.9949146 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 1.0078250 3 0 0 0 0 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 (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 2 3 4 4 4 5 5 5 6 7 8 8 9 10 10 10 7 11 18 11 6 7 10 6 8 11 12 9 9 13 14 15 16 17 1.8966 1.3612 0.981 1.2355 1.395 1.3949 1.4949 1.3949 1.3948 1.4542 1.0877 1.395 1.3948 1.0864 1.0871 1.0951 1.0949 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 6 6 7 6 6 8 4 4 5 1 1 4 5 5 9 7 7 8 4 4 4 15 15 16 2 2 3 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 18 7 10 10 8 11 11 5 12 12 4 9 9 9 13 13 8 14 14 15 16 17 16 17 17 3 5 5 111.8406 119.9916 118.1411 121.8672 120.0069 120.024 119.969 120.0037 119.928 120.0683 121.547 118.4581 119.995 119.9946 122.431 117.5744 120.0081 121.013 118.9788 110.6778 110.6811 111.8499 109.6698 106.9095 106.9084 122.0863 112.4913 125.4224 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 7 7 10 10 6 6 10 10 6 6 6 7 7 7 8 8 11 11 6 6 11 11 6 6 8 8 1 1 4 4 5 5 13 13 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 11 11 6 6 6 6 7 7 7 7 10 10 10 10 10 10 6 6 6 6 8 8 8 8 11 11 11 11 9 9 9 9 9 9 9 9 3 5 5 12 5 12 1 9 1 9 15 16 17 15 16 17 4 12 4 12 9 13 9 13 2 3 2 3 8 14 8 14 7 14 7 14 -0.0236 -179.9592 0.0 179.9784 -179.9999 -0.0215 -179.9897 0.0 0.0102 179.9999 119.0906 -119.1044 -0.0065 -60.9093 60.8957 179.9936 -0.0047 -179.9831 179.9357 -0.0426 0.0095 179.9892 -179.931 0.0488 179.9936 0.0606 -0.0659 -179.9989 179.9948 -0.0071 0.0047 -179.9971 -0.0095 179.9923 -179.9902 0.0116 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 92 108 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 18 18 18 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= 3160 NPrTT= 15990 LenC2= 3040 LenP2D= 10952. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 125 RedAO= T EigKep= 6.09D-04 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00834 0.01372 0.01597 0.01916 0.02153 0.02155 0.02155 0.02156 0.02156 0.02156 0.02158 0.02204 0.05986 0.07037 0.07228 0.13010 0.15434 0.16000 0.16000 0.16003 0.16057 0.16375 0.18014 0.21834 0.22406 0.23181 0.23788 0.24992 0.25000 0.25011 0.29787 0.32864 0.33884 0.34205 0.34243 0.34757 0.35085 0.35191 0.36690 0.42270 0.42554 0.43939 0.46209 0.46499 0.46667 0.50470 0.51554 0.82983 RFO step: Lambda=-3.22019558D-07. 1 2 0.00027873 0.00000008 0.00000144 0.00000144 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 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 3.71443 2.65400 1.87950 2.37220 2.67489 2.68662 2.86029 2.67819 2.67762 2.80828 2.07021 2.66676 2.66138 2.06513 2.06596 2.08921 2.08921 2.08268 1.89708 2.03153 2.10740 2.14425 2.09380 2.06024 2.12915 2.12797 2.08991 2.06530 2.08770 2.05124 2.14424 2.08529 2.09084 2.10706 2.08355 2.09630 2.10334 1.94150 1.94150 1.93495 1.86079 1.89124 1.89124 2.12145 1.96397 2.19776 -0.00001 -3.14158 0.00000 3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 2.10569 -2.10580 -0.00005 -1.03590 1.03580 3.14155 0.00000 -3.14159 -3.14159 0.00001 0.00000 3.14159 3.14159 -0.00001 3.14155 -0.00002 -0.00004 3.14158 -3.14159 0.00000 0.00000 -3.14159 0.00000 3.14159 -3.14159 0.00000 -0.00007 0.00025 -0.00005 -0.00017 0.00005 -0.00006 0.00005 0.00002 0.00008 0.00003 -0.00001 0.00010 0.00001 0.00000 0.00003 0.00001 0.00001 0.00006 0.00001 0.00009 -0.00006 -0.00003 -0.00006 0.00004 0.00002 -0.00001 -0.00003 0.00004 0.00005 0.00004 -0.00009 0.00003 0.00005 -0.00008 0.00003 0.00002 -0.00005 0.00001 0.00001 0.00003 0.00002 -0.00004 -0.00004 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00009 -0.00023 -0.00018 0.00009 -0.00007 0.00012 0.00000 0.00002 -0.00020 -0.00006 0.00012 0.00007 -0.00004 -0.00001 -0.00004 -0.00004 -0.00002 -0.00025 0.00025 -0.00023 -0.00002 -0.00006 0.00018 -0.00011 -0.00007 -0.00001 0.00008 0.00018 0.00009 -0.00026 0.00004 0.00021 -0.00026 0.00011 0.00007 -0.00018 0.00013 0.00013 0.00019 0.00019 -0.00033 -0.00033 0.00020 -0.00016 -0.00001 0.00007 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00020 0.00020 0.00000 -0.00020 0.00020 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00008 -0.00006 0.00007 -0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00049 0.00050 0.00008 -0.00011 0.00002 -0.00013 0.00002 0.00002 0.00016 0.00019 0.00002 0.00012 -0.00005 0.00004 0.00009 0.00006 0.00006 0.00021 0.00031 0.00023 -0.00011 -0.00012 -0.00019 0.00005 0.00015 -0.00001 -0.00022 0.00023 0.00007 0.00012 -0.00020 0.00014 0.00021 -0.00035 0.00004 0.00016 -0.00020 0.00002 0.00002 -0.00006 0.00018 -0.00008 -0.00008 -0.00022 0.00008 0.00015 -0.00004 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00012 0.00014 0.00001 -0.00011 0.00014 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00003 0.00005 -0.00002 0.00005 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00053 0.00060 -0.00015 -0.00029 0.00011 -0.00021 0.00014 0.00003 0.00019 -0.00001 -0.00003 0.00023 0.00001 0.00000 0.00009 0.00002 0.00002 0.00019 0.00006 0.00048 -0.00034 -0.00014 -0.00026 0.00022 0.00003 -0.00008 -0.00023 0.00031 0.00025 0.00021 -0.00046 0.00018 0.00042 -0.00060 0.00014 0.00023 -0.00038 0.00015 0.00015 0.00013 0.00037 -0.00041 -0.00041 -0.00003 -0.00010 0.00013 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00031 0.00034 0.00001 -0.00031 0.00034 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00005 -0.00002 0.00005 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 3.71389 2.65459 1.87935 2.37191 2.67500 2.68641 2.86043 2.67822 2.67780 2.80827 2.07018 2.66699 2.66139 2.06512 2.06604 2.08923 2.08923 2.08288 1.89714 2.03201 2.10706 2.14412 2.09354 2.06047 2.12918 2.12789 2.08969 2.06561 2.08796 2.05145 2.14377 2.08547 2.09126 2.10645 2.08369 2.09653 2.10296 1.94164 1.94165 1.93508 1.86116 1.89083 1.89083 2.12142 1.96388 2.19789 0.00002 3.14157 0.00000 3.14159 -3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 2.10538 -2.10546 -0.00004 -1.03621 1.03614 3.14156 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 -3.14158 -0.00003 0.00001 3.14156 3.14159 0.00000 0.00000 -3.14159 0.00000 3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000246 0.000047 0.001079 0.000279 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.127167e-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 2 3 4 4 4 5 5 5 6 7 8 8 9 10 10 10 7 11 18 11 6 7 10 6 8 11 12 9 9 13 14 15 16 17 1.9656 1.4044 0.9946 1.2553 1.4155 1.4217 1.5136 1.4172 1.4169 1.4861 1.0955 1.4112 1.4083 1.0928 1.0933 1.1056 1.1056 1.1021 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 11 6 6 7 6 6 8 4 4 5 1 1 4 5 5 9 7 7 8 4 4 4 15 15 16 2 2 3 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 18 7 10 10 8 11 11 5 12 12 4 9 9 9 13 13 8 14 14 15 16 17 16 17 17 3 5 5 108.6948 116.3983 120.7451 122.8567 119.9657 118.0433 121.9911 121.9237 119.7432 118.3331 119.6166 117.5276 122.8558 119.4782 119.7964 120.7254 119.3784 120.1091 120.5125 111.2396 111.2398 110.8642 106.6156 108.3599 108.36 121.5502 112.5274 125.9224 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 18 18 7 7 10 10 6 6 10 10 6 6 6 7 7 7 8 8 11 11 6 6 11 11 6 6 8 8 1 1 4 4 5 5 13 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 11 11 6 6 6 6 7 7 7 7 10 10 10 10 10 10 6 6 6 6 8 8 8 8 11 11 11 11 9 9 9 9 9 9 9 3 5 5 12 5 12 1 9 1 9 15 16 17 15 16 17 4 12 4 12 9 13 9 13 2 3 2 3 8 14 8 14 7 14 7 -0.0007 180.0005 0.0 179.9998 -179.9999 0.0 -180.0001 -0.0002 -0.0002 179.9997 120.6474 -120.6533 -0.0028 -59.3525 59.3468 179.9973 0.0002 -179.9997 -179.9998 0.0004 -0.0001 -180.0003 -180.0002 -0.0003 -180.0023 -0.001 -0.0023 179.999 180.0002 0.0001 0.0002 -179.9998 -0.0001 179.9999 180.0001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 207.9883999999999 AuxInfo=1/0/N:10,8,9,6,4,5,7,11,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:18BrOO1C3C3C3C3C3C3CC3HHHHHHH/rB:;;;;s4s5;s1s4;s5;s7s8;s4;s2s3s5;s6;s8;s9;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;; 0.000000 6.768565 0.000000 6.937373 2.272890 0.000000 2.882905 4.756376 4.267891 0.000000 4.685916 2.341418 2.392427 2.416102 0.000000 4.182324 3.636267 2.875241 1.394970 1.394852 0.000000 1.896559 4.927604 5.061436 1.394944 2.789770 2.416035 0.000000 4.152700 2.672156 3.623055 2.789969 1.394814 2.416007 2.416158 0.000000 2.839819 4.066778 4.803386 2.416135 2.415799 2.789666 1.395038 1.394786 0.000000 3.195306 6.090536 5.195505 1.494870 3.769253 2.479439 2.526330 4.284323 3.800363 0.000000 6.140054 1.361247 1.235455 3.746908 1.454211 2.467838 4.243980 2.467122 3.746183 4.945804 0.000000 5.037641 4.019352 2.591897 2.154736 2.156123 1.087658 3.401266 3.402132 3.877323 2.669212 2.686300 0.000000 4.966331 2.352897 3.960548 3.875663 2.179689 3.416232 3.383685 1.086396 2.128037 5.370302 2.725500 4.321754 0.000000 2.952021 4.680554 5.740642 3.408000 3.393972 3.876613 2.165770 2.143907 1.087071 4.688727 4.609490 4.964265 2.424380 0.000000 3.099674 6.710216 5.889679 2.142390 4.406813 3.199538 2.850768 4.791429 4.160646 1.095052 5.610629 3.418801 5.854206 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0.00412 -0.00901 0.00711 0.00346 -0.00229 0.01309 -0.01353 -0.01664 -0.00897 0.01026 -0.02221 -0.00927 0.00003 0.02068 0.03662 -0.00003 0.04113 -0.09682 0.13331 -0.00038 -0.06653 0.08004 -0.00003 0.00002 0.03963 0.00001 0.00611 0.00002 0.00005 0.00002 -0.03816 0.00005 -0.10626 0.02455 0.00004 0.16363 0.81230 -0.00418 -0.58372 -0.75534 -0.46297 -0.15557 -0.57419 -0.00291 0.75997 0.01251 1.28462 0.51257 -0.00713 -1.49054 -0.00270 0.21713 -0.05177 0.22662 0.00124 0.68300 -0.00589 -0.00045 -0.21104 -0.55480 0.03258 0.00047 -0.26209 0.00127 -0.00086 -0.29999 0.00022 -0.16126 -0.02169 -1.12137 0.02223 -0.27934 0.00073 -0.91847 -0.57991 -0.10048 -0.32405 -0.22358 -0.00063 0.05256 0.15768 -0.11436 0.07267 0.00042 0.11680 -0.04702 0.12337 -1.48879 -0.16407 0.10328 -0.38934 -0.23885 0.65418 1.56261 -0.07036 -0.10418 -2.12068 0.70852 -0.30845 0.81618 0.14868 -0.02160 -0.11190 -0.53964 -0.04902 -0.05803 -0.00773 -0.00551 -0.16680 -0.05360 -0.05473 0.00435 0.00229 0.00931 0.00039 -0.00006 0.00025 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0.00610 -0.00940 0.00034 -0.02793 0.01488 0.00043 -0.00001 -0.00159 0.00020 0.00052 0.00128 0.00042 0.00015 0.00077 0.00028 0.00701 0.00871 -0.00530 0.00678 0.00843 0.01686 -0.02450 -0.05701 0.01683 -0.07610 -0.04620 -0.01014 0.04647 0.00003 -0.03814 0.02550 -0.00001 0.00402 0.04450 0.06585 -0.00010 0.04846 -0.02700 0.00004 -0.00006 0.00478 -0.00003 -0.02653 -0.00003 0.00011 0.00005 -0.02143 0.00069 -0.33329 1.35173 0.00041 -0.01269 -0.01117 0.00177 -0.35004 0.12332 0.30529 -0.42423 -0.62605 -0.00029 -0.42419 -0.12628 -0.36720 -0.23249 -0.00042 -0.21460 -0.00065 0.19096 0.77570 0.00399 -0.00034 -0.21314 -0.01734 -0.00020 0.14228 0.03945 0.22290 0.00127 -0.34400 0.00243 0.15017 0.08603 -0.00063 0.22200 -0.24744 0.28409 0.04278 -0.58634 0.00060 -0.04458 0.06835 0.02721 -0.12361 -0.11131 -0.00008 -0.04074 0.33299 0.16515 0.49430 -0.00092 -1.72125 -0.35865 -0.53288 -0.37707 -0.08623 -0.01868 0.90221 0.56347 -0.66087 -0.20214 0.00837 0.47624 -0.44199 0.27796 0.20553 -0.21806 0.08657 -0.15488 0.34564 -0.09474 -0.02313 0.05932 -0.04844 -0.05377 -0.00923 -0.03729 0.01601 -0.02451 -0.00852 -0.00475 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 18 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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|18 H 1S|2S 1.21280 0.79419 0.95826 1.36866 1.34819 0.17550 0.50378 0.54133 0.00864 0.02903 0.02086 1.13227 0.85947 0.94860 0.87219 1.04117 1.17069 1.27006 0.24304 0.37868 0.51364 1.13249 0.85920 0.97243 0.85143 1.26091 1.11091 1.02130 0.39427 0.26987 0.37422 1.17434 0.81393 0.75977 0.32608 0.92887 0.91086 0.77006 -0.20757 -0.24739 0.18459 1.17426 0.81392 0.75905 0.38752 0.90172 0.94395 0.80899 -0.05289 -0.23253 0.23318 1.17435 0.81388 0.75370 0.57284 0.92284 0.95787 0.75081 0.15254 0.24499 0.21370 1.17444 0.81385 0.74346 0.72097 0.78920 0.95936 0.82259 -0.03934 0.13340 0.28037 1.17436 0.81398 0.75548 0.55257 0.93622 0.94832 0.74441 0.05627 0.14142 0.21873 1.17435 0.81403 0.75630 0.49571 0.92410 0.94269 0.76748 -0.05785 0.12291 0.22067 1.17414 0.81427 0.72336 0.73091 0.92786 0.89173 0.93775 0.21140 0.18250 0.22949 1.17453 0.81384 0.80822 0.17692 0.92908 0.81892 0.74060 0.14749 0.10356 0.17124 0.51344 0.20046 0.51384 0.20138 0.51625 0.22927 0.51021 0.23790 0.51025 0.23780 0.51491 0.24815 0.47602 0.13553 0.0788 -1.0218 0.0000 1.0249 -69.7747 -69.8576 -74.7182 9.1899 0.0008 -0.0021 1.6755 1.5926 -3.2681 9.1899 0.0008 -0.0021 -149.3104 10.6176 -0.0140 -20.6917 -19.9812 -0.0077 -38.9372 8.0389 -0.0092 0.0037 -2301.1636 -634.3707 -90.1651 174.1427 -0.0348 63.4141 0.0079 -0.0733 0.0173 -569.3476 -447.6835 -133.9026 -0.0224 -0.0138 21.8283 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207.9883999999999 AuxInfo=1/0/N:10,8,9,6,4,5,7,11,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:18BrOO1C3C3C3C3C3C3CC3HHHHHHH/rB:;;;;s4s5;s1s4;s5;s7s8;s4;s2s3s5;s6;s8;s9;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;; 0.000000 6.935871 0.000000 7.037987 2.322331 0.000000 2.940543 4.880813 4.313745 0.000000 4.762937 2.404183 2.444005 2.476645 0.000000 4.242128 3.705589 2.898335 1.415493 1.417236 0.000000 1.965590 5.023274 5.097591 1.421698 2.797899 2.411287 0.000000 4.229175 2.776467 3.709582 2.873583 1.416933 2.454038 2.434100 0.000000 2.901547 4.184766 4.882320 2.487890 2.440305 2.817850 1.411188 1.408340 0.000000 3.243882 6.234215 5.260645 1.513601 3.860657 2.546599 2.578211 4.387118 3.884263 0.000000 6.248512 1.404434 1.255314 3.810504 1.486076 2.489440 4.283098 2.539140 3.817905 5.032267 0.000000 5.117345 4.039338 2.554021 2.177703 2.163887 1.095508 3.415074 3.435028 3.913023 2.755052 2.658607 0.000000 5.080442 2.419084 4.019404 3.966343 2.177352 3.442820 3.431511 1.092818 2.179532 5.479824 2.764944 4.331311 0.000000 2.976830 4.837614 5.848551 3.469536 3.436774 3.910970 2.175899 2.177638 1.093258 4.753507 4.712074 5.006234 2.521764 0.000000 3.124383 6.874909 5.981306 2.173863 4.512504 3.282921 2.906038 4.900795 4.244500 1.105562 5.719474 3.528742 5.975080 4.996985 0.000000 3.124300 6.874930 5.981366 2.173865 4.512532 3.282956 2.906005 4.900801 4.244481 1.105562 5.719516 3.528799 5.975088 4.996954 1.773005 0.000000 4.343734 6.284731 4.923274 2.166535 4.052438 2.636368 3.480718 4.882364 4.654408 1.102109 4.963665 2.380818 5.951795 5.616968 1.790112 1.790112 0.000000 7.897504 0.994590 2.383485 5.709883 3.257946 4.440902 5.966545 3.767301 5.174972 6.987405 1.963948 4.580524 3.382076 5.828810 7.648273 7.648301 6.919283 0.000000 2.1556091 0.3513914 0.3027123 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= 124 124 124 124 124 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 3160 NPrTT= 15990 LenC2= 3032 LenP2D= 10885. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 125 RedAO= T EigKep= 6.91D-04 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 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= 124 124 124 124 124 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -472.069688901236 -472.055560473235 0.014128428001 -472.207118337627 -0.151557864392 -471.718530286522 0.488588051105 -472.259021176362 -0.540490889840 -472.303883197672 -0.044862021310 -472.304478955613 -0.000595757941 -472.304528303889 -0.000049348276 -472.304534281349 -0.000005977460 -472.304535086932 -0.000000805583 -472.304535144091 -0.000000057159 -472.304535153502 -0.000000009412 -472.304535154015 -0.000000000513 -472.304535154080 -0.000000000065 -472.304535154099 -0.000000000019 -472.304535154100 -0.000000000001 -472.304535154 16 4.618837112099e+02 -2.184579296910e+03 7.068897201297e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=32079086. IVT= 67211 IEndB= 67211 NGot= 4160749568 MDV= 4129670608 LenX= 4129670608 LenY= 4129654542 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= 7875 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 3.10050343e-02 -4.02019939e-01 5.08504121e-07 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.022505543 -0.002840732 0.000005930 -0.007227517 -0.030155258 0.000029931 -0.015781373 0.030263936 0.000060929 0.007779279 0.024016726 -0.000025650 -0.003473422 -0.004935365 0.000094286 -0.003100293 0.001836590 0.000011382 -0.011727031 -0.007599535 0.000004663 0.006561739 -0.016629096 0.000010980 0.000961883 -0.012354476 -0.000025662 0.001711809 0.007644862 0.000065329 0.005726051 0.003872702 -0.000174683 -0.002819586 0.003302465 -0.000005949 -0.006590268 0.000234346 -0.000003069 0.003455180 -0.003868250 0.000001576 0.007880922 0.000237510 0.002652174 0.007928942 0.000232796 -0.002712077 -0.004149802 0.002934760 0.000001432 -0.009642056 0.003806020 0.000008479 0.030263936 0.009095653 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -472.313520616803 -472.313604690925 -0.000084074122 -472.313603557121 0.000001133804 -472.313605224347 -0.000001667226 -472.313605391042 -0.000000166696 -472.313605433813 -0.000000042771 -472.313605434605 -0.000000000792 -472.313605434699 -0.000000000094 -472.313605434724 -0.000000000025 -472.313605434724 0.000000000000 -472.313605435 10 4.612018724799e+02 -2.164974004118e+03 6.974739567765e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=32079086. IVT= 67211 IEndB= 67211 NGot= 4160749568 MDV= 4129670608 LenX= 4129670608 LenY= 4129654542 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= 7875 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 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 -18.816792 -18.771246 -10.044960 -9.978396 -9.946567 -9.941651 -9.934061 -9.931848 -9.930189 -9.906390 -1.021721 -0.940796 -0.818429 -0.765421 -0.725495 -0.701016 -0.642557 -0.607497 -0.564567 -0.539896 -0.481596 -0.447764 -0.431721 -0.412428 -0.409238 -0.407551 -0.389653 -0.388164 -0.358250 -0.349581 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-0.03500 0.00931 -0.02327 -0.01120 -0.00353 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 18 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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|18 H 1S|2S 1.21450 0.78566 0.94719 1.36572 1.34704 0.18873 0.51878 0.55377 0.00842 0.02909 0.02202 1.13236 0.85939 0.95242 0.89263 1.02247 1.15371 1.26989 0.24591 0.39108 0.52039 1.13254 0.85915 0.97590 0.85879 1.25657 1.09473 1.02164 0.40044 0.27020 0.37948 1.17441 0.81397 0.75930 0.36687 0.91549 0.89805 0.76326 -0.19230 -0.23247 0.19161 1.17433 0.81399 0.75579 0.42447 0.88339 0.93119 0.80419 -0.06830 -0.22830 0.23794 1.17440 0.81392 0.75326 0.59117 0.91341 0.95029 0.74300 0.13304 0.23609 0.22222 1.17456 0.81386 0.74740 0.72718 0.75506 0.94562 0.81167 0.01323 0.09498 0.27485 1.17440 0.81402 0.75552 0.56887 0.92859 0.93875 0.73916 0.06204 0.13254 0.22095 1.17438 0.81407 0.75633 0.51114 0.91476 0.93609 0.76751 -0.05044 0.11663 0.22547 1.17418 0.81430 0.72238 0.73979 0.91998 0.88304 0.93387 0.21298 0.18148 0.22902 1.17464 0.81386 0.80671 0.23628 0.90854 0.80672 0.72528 0.14114 0.09698 0.17845 0.50975 0.21010 0.51028 0.20773 0.51179 0.23246 0.50549 0.24058 0.50549 0.24058 0.51134 0.25376 0.47185 0.14174 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br O O C C C C C C C C H H H H H H H 0.019098 -0.440254 -0.249442 0.541821 0.271299 -0.530797 -0.358397 -0.334829 -0.165924 -0.811026 0.111400 0.280149 0.281982 0.255749 0.253928 0.253927 0.234904 0.386408 0.00000 2.26156704e-02 -3.02217764e-01 -2.92458614e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0575 -0.7682 0.0000 0.7703 -70.5252 -69.9073 -75.4215 8.8193 0.0001 -0.0001 1.4262 2.0440 -3.4702 8.8193 0.0001 -0.0001 -153.6468 11.8350 0.0082 -18.9308 -14.4732 0.0015 -39.8142 8.4179 0.0027 -0.0002 -2390.5324 -653.0077 -91.6643 168.2278 0.0065 59.4540 -0.0003 0.0011 0.0009 -593.3813 -467.4909 -138.4572 0.0012 -0.0002 20.6076 0 -472.3136054 5.231E-9 8.569E-5 1.0603095,1.5196697,-2.5799792,6.5569159,0.0001114,-0.000097 C01 [X(C8H7Br1O2)] 0.0226157 -0.3022178 -0.0000029 @ -0.000070928 0.000007913 0.000000094 -0.000183130 -0.000185198 0.000000833 0.000065618 -0.000153361 0.000000802 -0.000048914 -0.000186782 -0.000000151 -0.000054431 0.000054195 0.000000634 -0.000050603 0.000054754 0.000000246 0.000243568 0.000125811 0.000000119 -0.000007898 -0.000013882 0.000000177 -0.000067636 -0.000022195 -0.000000127 0.000061021 -0.000082676 0.000000056 0.000042760 0.000369423 -0.000002328 0.000034242 0.000008224 -0.000000159 0.000045921 -0.000039599 -0.000000195 -0.000024817 -0.000042297 -0.000000024 -0.000014907 0.000028409 0.000026408 -0.000015027 0.000028455 -0.000026544 -0.000003097 0.000065588 0.000000110 0.000048258 -0.000016781 0.000000050 207.9883999999999 AuxInfo=1/0/N:10,8,9,6,4,5,7,11,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:18BrOO1C3C3C3C3C3C3CC3HHHHHHH/rB:;;;;s4s5;s1s4;s5;s7s8;s4;s2s3s5;s6;s8;s9;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000082131 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C8H7BrO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 207.9883999999999 0 1 AuxInfo=1/0/N:10,8,9,6,4,5,7,11,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:18BrOO1C3C3C3C3C3C3CC3HHHHHHH/rB:;;;;s4s5;s1s4;s5;s7s8;s4;s2s3s5;s6;s8;s9;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16599.inp" -scrdir="/scratch/" chk=000082131-Freq.chk nprocshared=8 mem=31GB #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 000082131 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 79 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 78.9183361 15.9949146 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 1.0078250 3 0 0 0 0 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 (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| 0.000341 0.000088 0.001702 0.000683 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.214912e-07 Optimization completed. -- Stationary point found. 1 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 533.9846026117 125 287 125 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207.9883999999999 AuxInfo=1/0/N:10,8,9,6,4,5,7,11,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:18BrOO1C3C3C3C3C3C3CC3HHHHHHH/rB:;;;;s4s5;s1s4;s5;s7s8;s4;s2s3s5;s6;s8;s9;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;; 0.000000 6.935870 0.000000 7.037987 2.322330 0.000000 2.940543 4.880813 4.313744 0.000000 4.762937 2.404183 2.444004 2.476645 0.000000 4.242128 3.705588 2.898335 1.415492 1.417236 0.000000 1.965590 5.023274 5.097591 1.421698 2.797900 2.411287 0.000000 4.229175 2.776467 3.709581 2.873582 1.416933 2.454038 2.434101 0.000000 2.901547 4.184765 4.882320 2.487890 2.440305 2.817850 1.411188 1.408341 0.000000 3.243881 6.234215 5.260645 1.513600 3.860656 2.546599 2.578211 4.387117 3.884262 0.000000 6.248512 1.404434 1.255314 3.810504 1.486076 2.489441 4.283099 2.539140 3.817905 5.032267 0.000000 5.117345 4.039337 2.554021 2.177703 2.163887 1.095508 3.415074 3.435027 3.913023 2.755053 2.658608 0.000000 5.080442 2.419083 4.019403 3.966343 2.177352 3.442820 3.431512 1.092818 2.179532 5.479823 2.764943 4.331311 0.000000 2.976830 4.837614 5.848550 3.469536 3.436774 3.910970 2.175899 2.177638 1.093258 4.753507 4.712074 5.006234 2.521764 0.000000 3.124383 6.874908 5.981305 2.173863 4.512503 3.282920 2.906037 4.900795 4.244499 1.105562 5.719474 3.528742 5.975079 4.996985 0.000000 3.124300 6.874930 5.981366 2.173865 4.512531 3.282956 2.906005 4.900801 4.244481 1.105561 5.719516 3.528799 5.975088 4.996954 1.773005 0.000000 4.343734 6.284731 4.923274 2.166534 4.052437 2.636367 3.480718 4.882363 4.654408 1.102110 4.963665 2.380817 5.951795 5.616967 1.790112 1.790112 0.000000 7.897504 0.994590 2.383484 5.709882 3.257946 4.440902 5.966545 3.767301 5.174972 6.987405 1.963948 4.580524 3.382076 5.828810 7.648272 7.648300 6.919282 0.000000 C8H7BrO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 207.9883999999999 AuxInfo=1/0/N:10,8,9,6,4,5,7,11,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:18BrOO1C3C3C3C3C3C3CC3HHHHHHH/rB:;;;;s4s5;s1s4;s5;s7s8;s4;s2s3s5;s6;s8;s9;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;; 2.1556097 0.3513914 0.3027124 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= 3160 NPrTT= 15990 LenC2= 3032 LenP2D= 10885. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 125 RedAO= T EigKep= 6.91D-04 NBF= 125 NBsUse= 125 1.00D-06 EigRej= -1.00D+00 NBFU= 125 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= 124 124 124 124 124 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -472.091705520588 -472.053061190171 0.038644330417 -472.209772406555 -0.156711216384 -472.169577562143 0.040194844413 -472.290226677856 -0.120649115714 -472.313024648766 -0.022797970909 -472.313429238821 -0.000404590056 -472.313580338535 -0.000151099713 -472.313593148735 -0.000012810201 -472.313594433404 -0.000001284669 -472.313594513164 -0.000000079760 -472.313594535785 -0.000000022620 -472.313594536961 -0.000000001176 -472.313594537155 -0.000000000195 -472.313594537166 -0.000000000010 -472.313594537172 -0.000000000007 -472.313594537 16 4.612018076170e+02 -2.164973935906e+03 6.974739311397e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=32079290. IVT= 67415 IEndB= 67415 NGot= 4160749568 MDV= 4129670404 LenX= 4129670404 LenY= 4129654338 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= 7875 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 4160749259 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=32048960. 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= 7875 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 56 vectors produced by pass 0 Test12= 5.88D-15 1.75D-09 XBig12= 4.00D+02 1.50D+01. AX will form 56 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.88D-15 1.75D-09 XBig12= 9.15D+01 2.10D+00. 54 vectors produced by pass 2 Test12= 5.88D-15 1.75D-09 XBig12= 5.68D-01 1.17D-01. 54 vectors produced by pass 3 Test12= 5.88D-15 1.75D-09 XBig12= 4.27D-04 2.72D-03. 44 vectors produced by pass 4 Test12= 5.88D-15 1.75D-09 XBig12= 6.40D-08 3.60D-05. 9 vectors produced by pass 5 Test12= 5.88D-15 1.75D-09 XBig12= 3.25D-12 2.19D-07. 2 vectors produced by pass 6 Test12= 5.88D-15 1.75D-09 XBig12= 7.37D-16 3.64D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 273 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 178.744 -0.320 108.873 -0.001 0.000 45.351 326.281 -15.567 229.705 0.001 0.000 66.421 (Enter /mnt/data/applications/G09/g09/l716.exe) PT386.600S 2017-06-13T00:41:06.000+02:00 -18.81679 -18.77125 -10.04496 -9.97840 -9.94657 -9.94165 -9.93406 -9.93185 -9.93019 -9.90639 -1.02172 -0.94080 -0.81843 -0.76542 -0.72550 -0.70102 -0.64256 -0.60750 -0.56457 -0.53990 -0.48160 -0.44777 -0.43172 -0.41243 -0.40923 -0.40755 -0.38965 -0.38817 -0.35825 -0.34958 -0.34014 -0.33241 -0.32540 -0.29112 -0.28055 -0.26431 -0.24532 -0.24077 -0.23309 -0.10007 -0.05878 -0.05613 -0.01150 0.03156 0.03529 0.04528 0.05036 0.08849 0.09704 0.11405 0.12732 0.13902 0.14552 0.15759 0.16767 0.16769 0.18979 0.20488 0.23661 0.24548 0.24744 0.25685 0.25989 0.26810 0.28579 0.29980 0.31974 0.33445 0.34217 0.35047 0.35933 0.37057 0.38279 0.38691 0.38905 0.39895 0.42404 0.43878 0.44250 0.45460 0.45644 0.46546 0.46752 0.49680 0.54223 0.56025 0.58850 0.60494 0.62558 0.64755 0.65869 0.69283 0.72449 0.73395 0.78509 0.82458 0.83793 0.84598 0.88646 0.93414 0.93939 0.99885 1.01745 1.04212 1.06069 1.07845 1.08438 1.13960 1.22392 1.25856 1.30116 1.42593 1.57075 1.71288 7.71871 22.24641 22.45504 22.54009 22.57451 22.62101 22.64642 22.68637 22.76582 41.45298 41.53649 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br O O C C C C C C C C H H H H H H H 0.019119 -0.440232 -0.249437 0.541756 0.271261 -0.530680 -0.358428 -0.334877 -0.165853 -0.811002 0.111366 0.280110 0.282005 0.255739 0.253922 0.253921 0.234907 0.386403 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Br O O C C C C C C C C 0.019119 -0.053828 -0.249437 0.541756 0.271261 -0.250570 -0.358428 -0.052872 0.089887 -0.068253 0.111366 0.00000 4.84248997e-02 -2.99082083e-01 -2.65871976e-06 1.78744454e+02 -3.19919370e-01 1.08872950e+02 -1.38060198e-03 6.24572903e-05 4.53509523e+01 -5.8978 -0.3791 0.0005 0.0008 0.0009 6.3095 63.7572 74.3665 136.2813 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 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 63.7565 74.3639 136.2775 146.8103 188.4584 212.0597 236.3950 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