Gaussian 09 GINC-KIMIK2124 CBGUSER 000033068 EM64L-G09RevD.01 2-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 356.8056999999999 0 1 AuxInfo=1/0/N:11,9,10,12,8,7,14,13,2,1,3,4,6,5/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,14.1/rA:19BrBrClClO1NC3C3C3C3C3C3C3CHHHHH/rB:;;;;;s6;s1s7;s7;s8;s9;s2s10s11;s5s6;s3s4s13;s6;s9;s10;s11;s14;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32530.inp" -scrdir="/scratch/" chk=000033068.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 000033068 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 79 79 35 35 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 78.9183361 78.9183361 34.9688527 34.9688527 15.9949146 14.0030740 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 3 3 3 3 0 2 0 0 0 0 0 0 0 0 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 R19 1 2 3 4 5 6 6 6 7 7 8 9 9 10 10 11 11 13 14 8 12 14 14 13 7 13 15 8 9 10 11 16 12 17 12 18 14 19 1.8985 1.8902 1.772 1.7718 1.2287 1.3981 1.4021 1.0175 1.3948 1.3948 1.3948 1.3948 1.0794 1.395 1.0879 1.3949 1.0871 1.5151 1.0926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 13 6 6 8 1 1 7 7 7 11 8 8 12 9 9 12 2 2 10 5 5 6 3 3 3 4 4 13 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 13 15 15 8 9 9 7 10 10 11 16 16 12 17 17 12 18 18 10 11 11 6 14 14 4 13 19 13 19 19 128.0876 114.6316 117.2807 121.6336 118.3617 120.0047 121.7399 118.2623 119.9978 120.0015 125.254 114.7445 120.0004 120.1533 119.8463 119.9968 119.1793 120.8239 120.0049 119.9961 119.9989 126.4311 121.3279 112.2409 111.0867 108.0681 108.422 108.0497 108.4323 112.8111 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 15 15 7 7 15 15 6 6 9 9 6 6 8 8 1 1 7 7 7 7 16 16 8 8 17 17 9 9 18 18 5 5 5 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 7 7 7 7 13 13 13 13 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 14 8 9 8 9 5 14 5 14 1 10 1 10 11 16 11 16 12 17 12 17 12 18 12 18 2 11 2 11 2 10 2 10 3 4 19 3 4 19 179.9824 0.0111 -0.0029 -179.9742 0.0659 179.9941 -179.9491 -0.0209 0.0226 -179.9898 179.9934 -0.019 179.9813 -0.014 0.0095 -179.9858 -179.993 0.0023 0.019 -179.9858 0.0 -179.9999 179.9957 -0.0042 179.9988 -0.0095 0.0035 179.9953 179.9918 0.0 -0.0083 179.9999 -60.1568 60.131 179.9873 119.9109 -119.8014 0.055 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 97 114 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= 5050 NPrTT= 24148 LenC2= 4558 LenP2D= 14988. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 168 RedAO= T EigKep= 5.33D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00566 0.01027 0.01664 0.01690 0.01717 0.02016 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.07391 0.10036 0.12846 0.15621 0.16000 0.16019 0.16061 0.18251 0.19086 0.21105 0.22328 0.23194 0.23240 0.24069 0.24646 0.24769 0.24986 0.25077 0.25330 0.26399 0.28056 0.28467 0.34569 0.35068 0.35183 0.35856 0.40000 0.42524 0.43064 0.44774 0.45394 0.45635 0.46305 0.46515 0.47848 0.59738 0.91444 RFO step: Lambda=-2.77289212D-06. 1 2 3 0.00217880 0.00000398 0.00000000 0.00000252 0.00000065 0.00000065 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 3.72415 3.69694 3.51442 3.51440 2.37566 2.67843 2.63293 1.93970 2.69295 2.68814 2.65615 2.66208 2.06294 2.66643 2.06380 2.66273 2.06591 2.91567 2.07648 2.22743 1.99811 2.05765 2.08049 2.14722 2.05547 2.09482 2.05613 2.13224 2.10771 2.06961 2.10586 2.06729 2.10248 2.11342 2.09095 2.08816 2.10408 2.07567 2.09481 2.11271 2.19159 2.14266 1.94894 1.93921 1.91075 1.85167 1.91074 1.85168 1.99897 3.14155 -0.00003 0.00003 -3.14155 -0.00052 -3.14103 3.14099 0.00049 0.00001 3.14158 3.14159 -0.00003 -3.14159 0.00001 0.00002 -3.14157 -3.14159 0.00000 0.00002 -3.14157 0.00000 3.14159 3.14159 -0.00001 3.14159 -0.00001 0.00000 3.14159 3.14159 -0.00001 -0.00001 3.14159 -1.06386 1.06586 -3.14059 2.07667 -2.07679 -0.00005 -0.00010 -0.00008 -0.00007 -0.00006 0.00007 -0.00031 -0.00007 0.00001 -0.00037 -0.00001 0.00001 -0.00006 -0.00004 0.00003 -0.00006 -0.00005 -0.00002 -0.00084 -0.00003 -0.00021 0.00009 0.00013 0.00018 -0.00027 0.00009 -0.00005 0.00000 0.00006 -0.00006 0.00007 -0.00001 -0.00010 0.00010 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00000 0.00003 -0.00022 0.00003 0.00019 -0.00015 0.00002 -0.00007 0.00002 -0.00007 0.00023 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 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 0.00000 0.00000 0.00000 0.00006 -0.00010 -0.00002 0.00010 -0.00006 0.00002 -0.00042 -0.00035 -0.00046 -0.00046 -0.00025 -0.00020 0.00000 -0.00006 -0.00025 -0.00014 0.00001 -0.00010 -0.00011 -0.00007 -0.00012 -0.00018 -0.00010 -0.00054 -0.00014 -0.00028 0.00026 0.00002 0.00064 -0.00079 0.00015 0.00026 -0.00006 -0.00020 -0.00005 0.00069 -0.00064 0.00015 0.00008 -0.00024 0.00006 0.00002 -0.00007 0.00012 0.00000 -0.00012 -0.00033 -0.00011 0.00043 0.00025 0.00025 -0.00020 0.00024 -0.00020 -0.00035 -0.00002 0.00000 0.00001 0.00003 -0.00006 0.00013 -0.00009 0.00009 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00019 0.00043 0.00012 -0.00036 0.00025 -0.00006 -0.00005 0.00003 0.00046 0.00053 0.00034 -0.00044 -0.00011 0.00007 -0.00080 0.00024 -0.00001 -0.00007 -0.00008 0.00015 -0.00013 -0.00004 -0.00001 -0.00295 -0.00002 -0.00022 -0.00016 0.00038 -0.00010 0.00008 0.00001 -0.00065 0.00005 0.00060 -0.00023 -0.00028 0.00051 -0.00070 0.00063 0.00007 -0.00005 0.00019 -0.00014 -0.00030 -0.00007 0.00037 -0.00045 0.00002 0.00043 -0.00147 -0.00017 -0.00024 -0.00016 -0.00025 0.00221 0.00017 0.00016 -0.00022 -0.00024 0.00219 -0.00260 0.00259 -0.00220 -0.00003 0.00004 -0.00001 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00006 -0.00004 -0.00002 -0.00001 -0.00002 -0.00001 0.00002 0.00003 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00163 -0.00367 -0.00266 0.00299 0.00095 0.00197 -0.00047 -0.00032 0.00000 0.00007 0.00009 -0.00064 -0.00011 0.00001 -0.00105 0.00010 0.00000 -0.00017 -0.00019 0.00008 -0.00025 -0.00022 -0.00012 -0.00349 -0.00016 -0.00050 0.00010 0.00040 0.00054 -0.00070 0.00017 -0.00039 -0.00001 0.00041 -0.00028 0.00041 -0.00014 -0.00055 0.00072 -0.00017 0.00000 0.00021 -0.00021 -0.00018 -0.00007 0.00025 -0.00078 -0.00009 0.00086 -0.00123 0.00007 -0.00044 0.00008 -0.00045 0.00186 0.00016 0.00016 -0.00021 -0.00020 0.00213 -0.00247 0.00250 -0.00210 -0.00001 0.00004 -0.00002 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00004 -0.00003 -0.00002 -0.00001 -0.00002 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00182 -0.00325 -0.00254 0.00263 0.00121 0.00191 3.72368 3.69662 3.51442 3.51447 2.37575 2.67779 2.63282 1.93971 2.69190 2.68824 2.65615 2.66191 2.06274 2.66651 2.06355 2.66251 2.06579 2.91218 2.07632 2.22693 1.99821 2.05805 2.08103 2.14652 2.05564 2.09443 2.05611 2.13264 2.10744 2.07002 2.10572 2.06674 2.10319 2.11325 2.09095 2.08837 2.10387 2.07548 2.09474 2.11296 2.19082 2.14257 1.94979 1.93799 1.91083 1.85123 1.91082 1.85123 2.00084 -3.14148 0.00013 -0.00017 3.14144 0.00161 3.13969 -3.13969 -0.00161 -0.00001 -3.14157 3.14157 0.00001 3.14159 0.00001 0.00001 -3.14157 -3.14158 0.00002 -0.00002 3.14158 -0.00001 3.14159 3.14156 -0.00002 -3.14158 0.00001 0.00001 -3.14159 3.14159 0.00000 -0.00001 3.14159 -1.06569 1.06261 3.14005 2.07930 -2.07558 0.00186 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000837 0.000127 0.007672 0.002178 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.023091e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 3 4 5 6 6 6 7 7 8 9 9 10 10 11 11 13 14 8 12 14 14 13 7 13 15 8 9 10 11 16 12 17 12 18 14 19 1.9707 1.9563 1.8597 1.8597 1.2571 1.4174 1.3933 1.0264 1.425 1.4225 1.4056 1.4087 1.0917 1.411 1.0921 1.4091 1.0932 1.5429 1.0988 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0004|-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 = -0.0008|-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 7 7 13 6 6 8 1 1 7 7 7 11 8 8 12 9 9 12 2 2 10 5 5 6 3 3 3 4 4 13 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 13 15 15 8 9 9 7 10 10 11 16 16 12 17 17 12 18 18 10 11 11 6 14 14 4 13 19 13 19 19 127.6221 114.4832 117.8948 119.2035 123.0265 117.77 120.0245 117.8073 122.1682 120.7631 118.5801 120.6568 118.447 120.4631 121.0899 119.8024 119.6427 120.5549 118.9269 120.0237 121.0494 125.569 122.7651 111.6659 111.1088 109.4781 106.0926 109.4772 106.0933 114.5327 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002 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 13 13 15 15 7 7 15 15 6 6 9 9 6 6 8 8 1 1 7 7 7 7 16 16 8 8 17 17 9 9 18 18 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 7 7 7 7 13 13 13 13 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 14 8 9 8 9 5 14 5 14 1 10 1 10 11 16 11 16 12 17 12 17 12 18 12 18 2 11 2 11 2 10 2 10 3 4 19 3 4 -180.0022 -0.0015 0.002 180.0027 -0.03 180.0324 -180.0343 0.0281 0.0004 -180.001 179.9997 -0.0017 180.0002 0.0007 0.0009 -179.9986 -179.9999 -0.0002 0.0014 180.0011 0.0001 180.0 179.9996 -0.0005 -180.0003 -0.0004 0.0 -180.0001 179.9996 -0.0004 -0.0003 179.9997 -60.9549 61.0693 180.0573 118.9847 -118.991 -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 = 0.0001|-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 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-0.45896 -1.23456 -0.38397 -0.00186 1.83162 0.80772 -0.79228 0.59233 0.39959 -0.14064 -2.82570 0.48536 0.08665 0.34269 -0.53712 0.20619 0.22284 0.00016 0.00030 -0.20343 0.10047 0.00012 -0.19139 -0.10135 -0.05090 0.00017 -0.07546 -0.07887 -0.02355 -0.17330 0.06054 0.00363 -0.02520 -0.01641 -0.03251 0.02689 -0.01759 0.00003 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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.21383 0.80024 1.34906 0.95736 1.36732 0.49887 0.17298 0.54150 0.01860 0.00764 0.01807 1.21308 0.79484 0.96169 1.35188 1.35946 0.17424 0.49874 0.54238 0.00868 0.02547 0.01789 0.74385 1.22400 0.97432 1.01147 1.09184 0.90946 1.79762 1.80217 1.78814 0.22757 0.22704 0.22832 0.85997 0.92014 0.73988 0.83530 0.90669 0.59571 0.74385 1.22400 0.97432 1.01148 1.09185 0.90944 1.79763 1.80219 1.78811 0.22757 0.22704 0.22832 0.86022 0.92035 0.73949 0.83560 0.90696 0.59493 1.13248 0.85918 0.97643 0.84437 1.32568 1.05600 1.01595 0.41531 0.18836 0.35743 1.15912 0.83110 0.82518 0.74266 0.97244 1.00334 1.15521 0.12300 0.16224 0.47907 1.17428 0.81401 0.76592 0.23132 0.82932 0.95109 0.83969 -0.11383 -0.33106 0.17275 1.17435 0.81394 0.73256 0.75245 0.94436 0.78227 0.86800 0.21409 -0.08412 0.29436 1.17430 0.81403 0.75560 0.53232 0.95270 0.93341 0.76574 0.06363 0.09092 0.22485 1.17434 0.81401 0.75551 0.49320 0.92152 0.93200 0.78542 0.01386 0.03695 0.19338 1.17436 0.81401 0.75538 0.52766 0.91734 0.95039 0.76194 -0.06875 0.13933 0.21630 1.17442 0.81400 0.74589 0.66265 0.80440 0.94091 0.83164 -0.05295 0.07302 0.27594 1.17445 0.81416 0.78828 0.16347 0.87943 0.86910 0.76696 -0.00129 0.01939 0.16359 1.17436 0.81387 0.71488 0.97959 0.86374 0.97618 0.77072 0.15691 0.30672 0.09678 0.49276 0.20700 0.50660 0.16711 0.51177 0.21771 0.51515 0.22644 0.51296 0.15467 1.0850 2.9770 -0.0027 3.1686 -122.0014 -109.1808 -116.2386 -7.9207 0.0058 -0.0001 -6.1945 6.6261 -0.4317 -7.9207 0.0058 -0.0001 42.6639 -46.3440 0.0221 13.7668 6.0449 -0.0007 -2.6392 -21.4007 -0.0091 0.0012 -6816.9820 -1310.5156 -438.2998 26.5713 0.0169 -1.8862 -0.0352 -0.0471 -0.0172 -1330.0101 -1208.5477 -318.6796 -0.0089 0.0328 26.4929 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356.8056999999999 AuxInfo=1/0/N:11,9,10,12,8,7,14,13,2,1,3,4,6,5/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,14.1/rA:19BrBrClClO1NC3C3C3C3C3C3C3CHHHHH/rB:;;;;;s6;s1s7;s7;s8;s9;s2s10s11;s5s6;s3s4s13;s6;s9;s10;s11;s14;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.791069 0.000000 6.224480 9.615675 0.000000 6.224380 9.616563 3.067325 0.000000 5.480323 7.146359 3.236788 3.237762 0.000000 3.137955 6.209382 3.757608 3.757644 2.357832 0.000000 2.953816 4.792946 5.009497 5.009918 2.991450 1.417363 0.000000 1.970734 4.225288 6.065888 6.066238 4.400811 2.451667 1.425050 0.000000 4.270822 4.247418 5.572917 5.573662 2.902120 2.496036 1.422502 2.437879 0.000000 2.905829 2.913521 7.345440 7.345979 5.399748 3.754760 2.477748 1.405574 2.836998 0.000000 4.777927 2.927669 6.937896 6.938770 4.251421 3.775551 2.461283 2.807458 1.408709 2.455062 0.000000 4.229112 1.956336 7.707480 7.708251 5.320628 4.253238 2.836618 2.419929 2.437822 1.411015 1.409054 0.000000 4.488807 7.175665 2.784388 2.784364 1.257145 1.393288 2.522141 3.780366 3.044501 4.992689 4.450933 5.245174 0.000000 4.990221 8.585115 1.859749 1.859738 2.461795 2.430870 3.812384 4.844785 4.555661 6.181480 5.951885 6.633175 1.542905 0.000000 2.520394 6.672457 3.867808 3.867530 3.241728 1.026445 2.066000 2.556882 3.373050 3.960253 4.527214 4.748781 2.081589 2.499273 0.000000 5.121900 5.105753 5.141199 5.142024 2.166028 2.726930 2.168177 3.425166 1.091659 3.928617 2.178175 3.432059 2.733555 4.269880 3.733092 0.000000 2.988184 3.022804 8.185665 8.186136 6.434907 4.624729 3.464059 2.173670 3.929102 1.092116 3.448077 2.185215 5.934031 7.012189 4.646786 5.020703 0.000000 5.871134 3.038320 7.536180 7.537191 4.671337 4.660566 3.447621 3.900687 2.168639 3.445821 1.093230 2.178710 5.119711 6.657863 5.494291 2.506065 4.353269 0.000000 4.401982 8.706642 2.408109 2.408108 3.377876 2.530822 3.936334 4.685845 4.955837 6.082595 6.290599 6.756046 2.235143 1.098827 2.138436 4.894375 6.783671 7.118985 0.000000 0.4895138 0.1225794 0.1047141 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= 164 164 164 164 164 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 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= 5050 NPrTT= 24148 LenC2= 4536 LenP2D= 14824. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 168 RedAO= T EigKep= 5.94D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 164 164 164 164 164 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -1383.71665004078 -1383.26443043641 0.452219604364 -1383.80424634500 -0.539815908583 -1383.88642573212 -0.082179387125 -1383.94637417440 -0.059948442282 -1383.95243849502 -0.006064320612 -1383.95300687366 -0.000568378648 -1383.95305574628 -0.000048872620 -1383.95305925103 -0.000003504750 -1383.95306070398 -0.000001452946 -1383.95306078401 -0.000000080032 -1383.95306079511 -0.000000011102 -1383.95306079715 -0.000000002035 -1383.95306079731 -0.000000000162 -1383.95306079730 0.000000000007 -1383.95306079734 -0.000000000032 -1383.95306080 16 1.362432774701e+03 -5.195477034816e+03 1.479892427658e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103289238. IVT= 105612 IEndB= 105612 NGot= 4160749568 MDV= 4059873651 LenX= 4059873651 LenY= 4059844986 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 4.26877113e-01 1.17124918e+00 -1.07047083e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 35 17 17 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 -0.007703901 0.022183500 -0.000004082 0.024472446 -0.005202048 -0.000001168 -0.020246396 -0.005734015 -0.033856822 -0.020288586 -0.005688731 0.033962320 0.004285933 -0.040150074 -0.000025989 -0.014859151 0.005754102 -0.000035022 -0.024992165 -0.011451168 -0.000039698 0.012697744 -0.005717175 0.000031403 0.021300596 -0.020988433 0.000005665 0.010037943 0.010169123 -0.000012732 0.002419274 -0.007371918 -0.000000848 -0.009035635 0.000841282 0.000013481 0.014942277 0.033553908 0.000079732 0.021124239 0.016555057 -0.000106178 -0.003360243 0.006606942 -0.000009162 -0.013086222 0.002732657 0.000007044 0.001870656 0.003216355 -0.000002929 0.002041147 -0.004079139 -0.000000729 -0.001619956 0.004769775 -0.000004286 0.040150074 0.013766207 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1383.96989569943 -1383.96999212556 -0.000096426125 -1383.96995992948 0.000032196079 -1383.96999830520 -0.000038375720 -1383.97000017550 -0.000001870306 -1383.97000025154 -0.000000076040 -1383.97000026178 -0.000000010235 -1383.97000026414 -0.000000002362 -1383.97000026425 -0.000000000110 -1383.97000026425 -0.000000000003 -1383.97000026427 -0.000000000014 -1383.97000026 11 1.361518733640e+03 -5.149967363204e+03 1.457679920431e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103289238. IVT= 105612 IEndB= 105612 NGot= 4160749568 MDV= 4059873651 LenX= 4059873651 LenY= 4059844986 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.725749 -100.725746 -18.779080 -14.086981 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0.06062 -0.06279 0.18000 -0.04887 0.01104 -0.00006 0.08181 0.10280 0.03322 0.00007 0.05193 0.00001 -0.01103 -0.00437 0.00000 0.00001 -0.04674 -0.02198 -0.00014 -0.11132 -0.00002 0.00000 -0.00824 0.00000 -0.05861 -0.00002 0.00004 -0.00153 0.00000 -0.02183 0.00000 0.00276 -0.02076 0.00002 0.00279 0.00002 -0.00244 0.00003 0.00467 0.00204 -0.00010 0.11569 0.04689 -0.07134 0.02698 -0.03296 0.05665 -0.06791 -0.04354 0.04247 0.08133 0.00004 0.00012 0.00868 -0.00236 -0.00016 0.13591 0.04172 -0.05760 0.00010 0.03204 -0.00372 0.00031 -0.06968 -0.05883 0.06683 0.03419 0.00002 0.03979 0.08353 0.07964 0.00034 0.05443 -0.00016 0.00960 0.00004 -0.08248 0.00013 0.00839 -0.05179 -0.00010 0.01615 -0.00311 0.03853 0.03929 -0.00061 0.14881 -0.00079 0.06871 -0.08527 -0.05100 -0.00045 -0.02935 -0.04861 0.00007 0.01307 -0.13695 0.23325 0.13207 -0.13247 0.27890 0.00065 0.38682 -0.15417 0.03131 -0.02347 -0.00818 0.53909 -1.27156 -0.18512 -0.02990 -0.12643 0.16837 0.06814 0.00998 0.00001 -0.00246 -0.01618 0.00001 0.00000 0.02308 -0.01179 0.02705 0.00002 0.01134 0.01171 0.00082 0.00863 -0.00191 0.00043 0.00425 0.00005 0.00378 0.00188 0.00541 0.00000 0.00001 0.00001 -0.00021 0.00059 -0.00011 0.00422 0.00077 0.00125 0.00043 0.00048 0.00031 0.00026 0.00003 0.00028 -0.00027 0.00060 -0.00080 -0.00185 -0.00187 -0.00100 -0.01249 -0.00295 -0.02431 -0.02661 -0.00164 0.00303 0.00000 0.00320 0.00390 -0.00148 0.01429 0.00952 0.03529 -0.01259 0.05960 -0.01370 0.00244 -0.00006 0.05433 0.07488 0.02520 0.00005 0.05642 -0.00002 -0.00993 -0.00426 -0.00002 -0.00001 -0.09148 -0.04027 -0.00024 -0.20297 -0.00002 0.00000 -0.01339 0.00000 -0.10778 -0.00003 0.00020 0.02958 0.00000 -0.12396 0.00004 -0.00622 -0.56096 0.00238 0.14812 0.00010 -0.07288 0.00019 0.02455 0.26700 -0.00082 0.86938 0.51799 -0.60915 0.47997 -0.19109 0.75874 -0.60368 -0.36095 0.89877 0.95878 0.00053 0.00169 -0.34684 -0.70089 -0.00222 1.47712 0.19312 -0.43511 0.00068 0.13311 -0.31192 0.00394 -1.16052 -0.63989 0.81752 0.40480 0.00025 0.80777 0.76507 -0.38345 0.00038 -0.63339 -0.00003 0.16080 -0.00018 -0.08364 0.00035 0.19407 -0.08819 0.00024 0.01557 -0.01255 -0.42153 -0.05599 -0.00054 0.09195 -0.00927 0.67231 -1.52876 0.09673 -0.00872 -0.59469 0.32516 0.00154 0.87822 0.24066 -0.67066 -0.48252 0.40083 -1.20132 -0.00316 -1.95262 0.50351 -0.38192 0.72423 0.30264 -0.78036 2.61103 0.41472 -0.06197 0.27930 -0.46291 0.29153 -0.23233 -0.00002 -0.03447 0.16763 -0.00004 -0.00001 -0.16419 -0.06482 -0.02225 0.00001 -0.07913 -0.08600 -0.03737 -0.17220 0.02827 0.00185 -0.01644 0.01904 -0.03323 0.03435 -0.00494 0.00000 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 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.21577 0.79179 1.33430 0.95902 1.36631 0.50050 0.19677 0.55287 0.01758 0.00712 0.01822 1.21510 0.78764 0.93903 1.35785 1.35946 0.17932 0.51645 0.55128 0.00822 0.02533 0.01856 0.74387 1.22398 0.97461 1.01160 1.09370 0.91656 1.79681 1.80272 1.78710 0.22793 0.22731 0.22877 0.84603 0.92333 0.72186 0.84472 0.93871 0.62766 0.74387 1.22398 0.97461 1.01160 1.09370 0.91657 1.79680 1.80273 1.78710 0.22793 0.22731 0.22877 0.84592 0.92344 0.72187 0.84456 0.93891 0.62765 1.13254 0.85914 0.97889 0.85814 1.32166 1.03489 1.01598 0.43102 0.19970 0.36518 1.15914 0.83110 0.82589 0.74643 0.96444 1.00511 1.15095 0.12515 0.16147 0.47565 1.17435 0.81409 0.76331 0.28303 0.81548 0.93590 0.83186 -0.10837 -0.33700 0.18427 1.17448 0.81392 0.73709 0.75783 0.92912 0.74948 0.85519 0.19225 -0.03917 0.28858 1.17436 0.81406 0.75581 0.54934 0.94315 0.91702 0.76071 0.07316 0.09431 0.22782 1.17437 0.81404 0.75673 0.51087 0.91303 0.92883 0.78209 0.01959 0.04111 0.19956 1.17439 0.81406 0.75572 0.53638 0.90618 0.94666 0.76257 -0.07114 0.12797 0.21890 1.17452 0.81402 0.74729 0.67236 0.77520 0.92999 0.82304 -0.01831 0.05163 0.27058 1.17451 0.81420 0.78901 0.19272 0.86754 0.86164 0.76164 -0.01016 0.01587 0.16398 1.17459 0.81386 0.71827 0.98136 0.82256 0.95963 0.72317 0.15320 0.27199 0.11974 0.48574 0.21186 0.50140 0.17675 0.50820 0.21575 0.51043 0.23091 0.50922 0.16723 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Br Br Cl Cl O N C C C C C C C C H H H H H 0.039753 0.041750 0.062711 0.062682 -0.197138 -0.445329 0.643095 -0.458769 -0.309740 -0.140207 -0.171671 -0.240309 0.369042 -0.738379 0.302403 0.321848 0.276049 0.258658 0.323549 0.00000 6.20330634e-01 1.14952950e+00 -7.05623607e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5767 2.9218 -0.0002 3.3201 -123.9750 -109.5642 -116.9725 -8.3995 0.0014 -0.0029 -7.1378 7.2730 -0.1352 -8.3995 0.0014 -0.0029 58.2830 -53.6828 0.0697 17.0740 4.4911 0.0138 -1.3974 -23.5438 0.0179 -0.0021 -7175.7745 -1312.2075 -470.8122 73.4392 0.0689 37.2722 -0.0187 0.0875 0.0268 -1384.0215 -1269.6206 -326.1573 -0.0084 0.0468 41.3138 0 -1383.9700003 4.32E-9 2.154E-4 -5.3067898,5.4073332,-0.1005434,-6.2448529,0.0010089,-0.0021716 C01 [X(C8H5Br2Cl2N1O1)] 0.6203306 1.1495295 -0.0000706 @ 0.000016855 -0.000098669 -0.000000181 -0.000081001 0.000018788 0.000000053 -0.000020745 -0.000007066 0.000106095 -0.000031254 -0.000012321 -0.000092263 0.000108334 -0.000060150 0.000054675 0.000230489 -0.000208156 0.000023370 0.000089739 0.000499210 0.000003693 -0.000242310 -0.000319205 0.000002937 -0.000169118 -0.000055044 0.000000693 0.000067742 0.000212444 -0.000001637 -0.000029263 0.000006929 -0.000000029 -0.000004768 -0.000095414 0.000000133 -0.000820732 0.000500927 -0.000128710 0.000945781 -0.000337701 0.000022445 0.000018307 0.000018279 0.000007089 0.000053828 0.000000089 -0.000000413 0.000002631 -0.000077938 -0.000000231 0.000010015 0.000025890 0.000000017 -0.000144530 -0.000010892 0.000002265 356.8056999999999 AuxInfo=1/0/N:11,9,10,12,8,7,14,13,2,1,3,4,6,5/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,14.1/rA:19BrBrClClO1NC3C3C3C3C3C3C3CHHHHH/rB:;;;;;s6;s1s7;s7;s8;s9;s2s10s11;s5s6;s3s4s13;s6;s9;s10;s11;s14;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000033068 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C8H5Br2Cl2NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 356.8056999999999 0 1 AuxInfo=1/0/N:11,9,10,12,8,7,14,13,2,1,3,4,6,5/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,14.1/rA:19BrBrClClO1NC3C3C3C3C3C3C3CHHHHH/rB:;;;;;s6;s1s7;s7;s8;s9;s2s10s11;s5s6;s3s4s13;s6;s9;s10;s11;s14;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-733.inp" -scrdir="/scratch/" chk=000033068-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 000033068 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 79 79 35 35 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 78.9183361 78.9183361 34.9688527 34.9688527 15.9949146 14.0030740 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 3 3 3 3 0 2 0 0 0 0 0 0 0 0 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| 0.000961 0.000223 0.003995 0.001257 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.309339e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 946.7987195058 168 370 168 58 58 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 0 356.8056999999999 AuxInfo=1/0/N:11,9,10,12,8,7,14,13,2,1,3,4,6,5/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,14.1/rA:19BrBrClClO1NC3C3C3C3C3C3C3CHHHHH/rB:;;;;;s6;s1s7;s7;s8;s9;s2s10s11;s5s6;s3s4s13;s6;s9;s10;s11;s14;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.791069 0.000000 6.224480 9.615676 0.000000 6.224381 9.616564 3.067325 0.000000 5.480323 7.146359 3.236788 3.237762 0.000000 3.137956 6.209383 3.757607 3.757644 2.357831 0.000000 2.953817 4.792946 5.009497 5.009918 2.991449 1.417363 0.000000 1.970734 4.225288 6.065888 6.066238 4.400810 2.451667 1.425049 0.000000 4.270823 4.247419 5.572916 5.573662 2.902120 2.496036 1.422502 2.437879 0.000000 2.905829 2.913522 7.345440 7.345979 5.399747 3.754760 2.477748 1.405574 2.836998 0.000000 4.777927 2.927669 6.937896 6.938770 4.251420 3.775551 2.461282 2.807458 1.408710 2.455062 0.000000 4.229112 1.956336 7.707480 7.708251 5.320628 4.253239 2.836618 2.419930 2.437822 1.411016 1.409054 0.000000 4.488808 7.175665 2.784388 2.784364 1.257144 1.393287 2.522141 3.780366 3.044501 4.992689 4.450933 5.245174 0.000000 4.990221 8.585116 1.859750 1.859738 2.461796 2.430869 3.812384 4.844784 4.555660 6.181479 5.951885 6.633174 1.542906 0.000000 2.520395 6.672457 3.867808 3.867530 3.241727 1.026445 2.066000 2.556882 3.373050 3.960252 4.527214 4.748781 2.081588 2.499272 0.000000 5.121900 5.105753 5.141199 5.142024 2.166027 2.726930 2.168178 3.425166 1.091659 3.928617 2.178175 3.432059 2.733555 4.269880 3.733092 0.000000 2.988183 3.022804 8.185664 8.186136 6.434906 4.624729 3.464058 2.173670 3.929102 1.092116 3.448076 2.185215 5.934030 7.012188 4.646786 5.020703 0.000000 5.871134 3.038320 7.536180 7.537191 4.671336 4.660567 3.447621 3.900687 2.168639 3.445822 1.093231 2.178710 5.119711 6.657863 5.494291 2.506065 4.353269 0.000000 4.401982 8.706641 2.408109 2.408108 3.377875 2.530822 3.936334 4.685845 4.955836 6.082594 6.290598 6.756046 2.235143 1.098826 2.138435 4.894375 6.783670 7.118985 0.000000 C8H5Br2Cl2NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356.8056999999999 AuxInfo=1/0/N:11,9,10,12,8,7,14,13,2,1,3,4,6,5/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,14.1/rA:19BrBrClClO1NC3C3C3C3C3C3C3CHHHHH/rB:;;;;;s6;s1s7;s7;s8;s9;s2s10s11;s5s6;s3s4s13;s6;s9;s10;s11;s14;/rC:;;;;;;;;;;;;;;;;;;; 0.4895137 0.1225794 0.1047140 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= 5050 NPrTT= 24148 LenC2= 4536 LenP2D= 14824. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 168 RedAO= T EigKep= 5.94D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 164 164 164 164 164 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -1383.74415667739 -1383.03081405332 0.713342624069 -1383.61987794818 -0.589063894859 -1383.95561788485 -0.335739936671 -1383.95164194121 0.003975943647 -1383.93782675563 0.013815185575 -1383.96909426624 -0.031267510612 -1383.96994196636 -0.000847700114 -1383.96998111909 -0.000039152733 -1383.96998397255 -0.000002853457 -1383.96998460068 -0.000000628132 -1383.96998460655 -0.000000005874 -1383.96998461304 -0.000000006486 -1383.96998461308 -0.000000000040 -1383.96998461313 -0.000000000052 -1383.96998461316 -0.000000000025 -1383.96998461 16 1.361519001254e+03 -5.149967997043e+03 1.457680291670e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289506. IVT= 105880 IEndB= 105880 NGot= 4160749568 MDV= 4059873383 LenX= 4059873383 LenY= 4059844718 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= 14196 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= 4160749206 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103189700. 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= 14196 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= 1.06D-14 1.67D-09 XBig12= 5.18D+02 1.67D+01. AX will form 58 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.06D-14 1.67D-09 XBig12= 1.04D+02 2.56D+00. 57 vectors produced by pass 2 Test12= 1.06D-14 1.67D-09 XBig12= 9.93D-01 1.75D-01. 57 vectors produced by pass 3 Test12= 1.06D-14 1.67D-09 XBig12= 2.03D-03 7.01D-03. 56 vectors produced by pass 4 Test12= 1.06D-14 1.67D-09 XBig12= 1.17D-06 1.21D-04. 15 vectors produced by pass 5 Test12= 1.06D-14 1.67D-09 XBig12= 8.87D-11 1.40D-06. 3 vectors produced by pass 6 Test12= 1.06D-14 1.67D-09 XBig12= 9.69D-15 1.59D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 303 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 247.229 5.608 148.624 -0.018 0.002 81.072 400.954 -2.502 305.260 -0.044 -0.002 139.773 (Enter /mnt/data/applications/G09/g09/l716.exe) PT637.100S Tue May 2 23:01:09 2017 -100.72575 -100.72574 -18.77907 -14.08698 -10.05268 -10.04443 -10.00168 -9.99995 -9.98884 -9.95561 -9.94608 -9.94238 -9.20427 -9.20425 -7.03085 -7.03084 -7.01635 -7.01635 -7.01544 -7.01544 -0.99724 -0.91111 -0.84079 -0.83034 -0.79501 -0.76639 -0.76614 -0.71615 -0.70771 -0.65511 -0.61141 -0.58026 -0.55936 -0.52775 -0.50161 -0.45982 -0.44885 -0.44399 -0.43196 -0.41827 -0.41402 -0.40478 -0.39220 -0.37191 -0.36208 -0.35254 -0.32865 -0.31049 -0.30386 -0.29734 -0.28804 -0.28338 -0.27986 -0.27511 -0.27268 -0.25627 -0.24561 -0.22758 -0.10839 -0.09202 -0.07865 -0.07706 -0.05697 -0.05427 0.00186 0.00494 0.02762 0.03032 0.03859 0.04845 0.04952 0.06820 0.07028 0.08675 0.09465 0.11724 0.14151 0.14912 0.15933 0.17972 0.18201 0.21485 0.23845 0.24782 0.25438 0.25677 0.27188 0.29440 0.29477 0.30026 0.31747 0.32087 0.32757 0.34230 0.34863 0.35084 0.35227 0.36625 0.37456 0.37803 0.38200 0.39632 0.40463 0.40794 0.42407 0.42990 0.45264 0.45807 0.46575 0.47666 0.49173 0.53530 0.53940 0.55861 0.57159 0.57444 0.59184 0.61578 0.62040 0.68085 0.68299 0.69457 0.70283 0.71506 0.71965 0.74195 0.76564 0.77695 0.79439 0.84654 0.90139 0.92064 0.92758 0.93529 0.96760 0.97849 0.99458 1.01069 1.06284 1.08919 1.15440 1.22492 1.28384 1.37611 1.41777 1.66821 5.85109 5.86445 5.87389 5.87987 5.88634 5.89630 7.28475 8.26774 8.60406 8.66052 22.24178 22.36550 22.48440 22.51623 22.53859 22.60238 22.65489 22.73901 31.45725 41.51357 217.47611 217.53331 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 Br Cl Cl O N C C C C C C C C H H H H H 0.039748 0.041732 0.062698 0.062669 -0.197189 -0.445447 0.643293 -0.458749 -0.309799 -0.140168 -0.171661 -0.240359 0.369151 -0.738372 0.302413 0.321819 0.276032 0.258634 0.323555 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 Br Br Cl Cl O N C C C C C C C C 0.039748 0.041732 0.062698 0.062669 -0.197189 -0.143035 0.643293 -0.458749 0.012020 0.135864 0.086973 -0.240359 0.369151 -0.414817 0.00000 -5.49339456e-01 1.18514612e+00 6.90054437e-05 2.47228515e+02 5.60760216e+00 1.48623882e+02 -1.81594444e-02 2.46307913e-03 8.10721645e+01 -11.0821 -0.0012 -0.0005 0.0020 2.2360 3.4179 4.6739 29.9530 58.6675 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 -10.7801 29.8282 58.6667 66.5546 114.1203 127.2418 147.0633 158.4994 202.2587 205.3855 243.7250 291.3191 299.9219 351.8399 364.1446 422.1692 441.4376 550.9976 598.9749 617.5648 655.9316 683.4662 712.0961 726.4573 732.4249 754.2836 843.0111 848.0032 872.1539 939.0388 985.3774 1005.8028 1075.0261 1128.2092 1148.0923 1186.1945 1240.9282 1263.1118 1294.7881 1350.0767 1383.4326 1441.7201 1498.5003 1565.7593 1591.4932 1637.8522 3100.0067 3171.9678 3185.1291 3191.4335 3460.6021 18.6722 24.5660 8.2342 23.2974 34.1552 7.2844 5.3705 28.3728 11.5135 11.6559 19.0652 14.2877 9.9962 5.9268 9.5237 6.4294 3.4952 3.7686 8.8421 10.5092 8.0937 1.4017 7.1627 2.8147 7.8296 9.7426 5.8606 1.3859 1.3986 6.4378 1.3287 5.7192 2.3907 1.9409 1.3965 1.0645 1.5808 1.5458 1.7767 4.8768 5.1327 2.4123 2.3931 4.8636 6.2535 6.5365 1.0894 1.0903 1.0933 1.0963 1.0767 0.0013 0.0129 0.0167 0.0608 0.2621 0.0695 0.0684 0.4200 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