Gaussian 09 GINC-KIMIK2124 CBGUSER 000069107 EM64L-G09RevD.01 3-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 261.8782999999999 0 1 AuxInfo=1/0/N:7,8,5,9,10,6,1,2,4,3/E:(1,2)(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15BrBrONC3C3C3C3C3C3HHHHH/rB:;;;s4;s3;s5;s5;s1s6s7;s2s6s8;s7;s8;s4;s4;s3;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10906.inp" -scrdir="/scratch/" chk=000069107.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 000069107 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 79 79 16 14 12 12 12 12 12 12 1 1 1 1 1 78.9183361 78.9183361 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 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 (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 1 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 6 15 5 13 14 7 8 9 10 9 11 10 12 1.8962 1.8963 1.3654 0.9728 1.4104 1.0113 1.0113 1.3948 1.3947 1.3949 1.395 1.3949 1.088 1.395 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 5 5 13 4 4 7 3 3 9 5 5 9 5 5 10 1 1 6 2 2 6 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 15 13 14 14 7 8 8 9 10 10 9 11 11 10 12 12 6 7 7 6 8 8 108.4708 120.048 120.044 119.9079 120.0016 120.0033 119.9951 120.0044 119.9979 119.9977 120.0059 119.6628 120.3314 120.0113 119.6701 120.3185 121.342 118.6575 120.0005 121.3439 118.6666 119.9894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 13 13 14 14 4 4 8 8 4 4 7 7 3 3 10 10 3 3 9 9 5 5 11 11 5 5 12 12 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 6 6 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 9 10 7 8 7 8 9 11 9 11 10 12 10 12 1 7 1 7 2 8 2 8 1 6 1 6 2 6 2 6 179.9942 0.0086 -179.9524 0.0477 -0.0459 179.9542 -179.9999 0.0121 0.0 -179.9879 179.9952 -0.0074 -0.0047 179.9926 -0.015 -179.9904 179.9706 -0.0047 0.0115 179.9857 -179.9742 0.0 -179.9713 0.0047 0.0165 179.9926 179.9796 0.0047 -0.0178 -179.9926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 77 100 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 15 15 15 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= 2346 NPrTT= 11520 LenC2= 2299 LenP2D= 8509. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 112 RedAO= T EigKep= 3.63D-04 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01554 0.01554 0.01967 0.02149 0.02154 0.02155 0.02155 0.02156 0.02156 0.02157 0.02157 0.02157 0.12902 0.16000 0.16000 0.16012 0.16306 0.18250 0.18523 0.21563 0.23532 0.23738 0.25000 0.25004 0.25114 0.26778 0.35036 0.35077 0.42372 0.43183 0.43912 0.45676 0.45756 0.45840 0.46482 0.46769 0.49782 0.51883 0.53866 RFO step: Lambda=-2.04891695D-06. 1 2 0.00049659 0.00000028 0.00000026 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 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 3.68613 3.72503 2.63799 1.87865 2.63840 1.91834 1.91842 2.69261 2.68948 2.67975 2.67950 2.65375 2.06796 2.65298 2.06722 1.91813 2.11091 2.10814 2.06414 2.10556 2.10800 2.06963 2.08065 2.17521 2.02732 2.10060 2.09779 2.08480 2.08335 2.10319 2.09665 2.07096 2.07882 2.13341 2.05341 2.07772 2.15206 3.14158 -0.00001 -3.14125 0.00038 -0.00037 3.14126 -3.14155 0.00004 0.00001 -3.14159 3.14155 -0.00004 -0.00001 3.14159 -0.00001 -3.14158 3.14158 0.00001 0.00001 3.14158 -3.14158 -0.00001 -3.14158 -0.00001 0.00002 3.14159 3.14158 0.00001 -0.00002 -3.14159 0.00018 0.00034 -0.00086 -0.00008 0.00017 0.00001 0.00001 -0.00003 -0.00006 0.00009 0.00009 0.00004 -0.00003 0.00001 -0.00005 0.00011 0.00004 0.00003 -0.00007 -0.00003 0.00004 -0.00001 0.00010 0.00009 -0.00019 0.00006 -0.00008 0.00002 -0.00007 0.00001 0.00005 0.00003 -0.00006 0.00003 0.00012 -0.00030 0.00018 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 0.00069 -0.00017 0.00024 -0.00029 0.00000 0.00000 0.00000 -0.00005 -0.00004 -0.00032 -0.00037 -0.00008 -0.00039 -0.00011 -0.00035 0.00022 0.00018 -0.00040 0.00007 0.00014 -0.00021 0.00039 0.00040 -0.00078 0.00000 0.00000 0.00000 -0.00020 0.00015 0.00005 -0.00032 -0.00013 0.00045 -0.00063 -0.00012 0.00074 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 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 0.00109 0.00170 -0.00170 -0.00028 0.00044 0.00002 0.00003 0.00000 -0.00004 0.00029 0.00029 0.00023 -0.00003 0.00018 -0.00008 0.00051 0.00016 0.00014 -0.00030 -0.00015 0.00016 -0.00001 0.00029 0.00018 -0.00047 0.00024 -0.00042 0.00018 -0.00028 0.00004 0.00024 0.00022 -0.00019 -0.00002 0.00059 -0.00113 0.00054 0.00001 0.00000 -0.00011 -0.00011 0.00011 0.00011 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00119 0.00239 -0.00187 -0.00004 0.00015 0.00003 0.00004 0.00000 -0.00008 0.00024 -0.00003 -0.00013 -0.00011 -0.00021 -0.00019 0.00015 0.00038 0.00033 -0.00070 -0.00007 0.00029 -0.00022 0.00067 0.00058 -0.00125 0.00024 -0.00042 0.00017 -0.00048 0.00019 0.00029 -0.00010 -0.00032 0.00042 -0.00004 -0.00125 0.00129 0.00001 0.00000 -0.00013 -0.00013 0.00012 0.00012 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 3.68732 3.72743 2.63613 1.87861 2.63856 1.91837 1.91846 2.69260 2.68940 2.68000 2.67946 2.65361 2.06785 2.65277 2.06703 1.91828 2.11129 2.10846 2.06344 2.10548 2.10829 2.06941 2.08132 2.17579 2.02608 2.10084 2.09737 2.08497 2.08286 2.10338 2.09694 2.07085 2.07850 2.13384 2.05337 2.07647 2.15334 3.14159 -0.00001 -3.14138 0.00025 -0.00024 3.14139 -3.14155 0.00003 0.00000 3.14159 3.14155 -0.00003 0.00000 -3.14159 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 3.14159 0.00000 0.00001 -3.14159 -3.14159 0.00000 -0.00001 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000858 0.000133 0.001920 0.000497 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.942994e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 3 3 4 4 4 5 5 6 6 7 7 8 8 9 10 6 15 5 13 14 7 8 9 10 9 11 10 12 1.9506 1.9712 1.396 0.9941 1.3962 1.0151 1.0152 1.4249 1.4232 1.4181 1.4179 1.4043 1.0943 1.4039 1.0939 -DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0009|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 6 5 5 13 4 4 7 3 3 9 5 5 9 5 5 10 1 1 6 2 2 6 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 15 13 14 14 7 8 8 9 10 10 9 11 11 10 12 12 6 7 7 6 8 8 109.9005 120.9463 120.7874 118.2663 120.6395 120.7795 118.581 119.2123 124.6306 116.1571 120.3555 120.1944 119.4501 119.367 120.5039 120.1291 118.657 119.1075 122.2355 117.6517 119.0444 123.3039 -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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-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 15 15 13 13 14 14 4 4 8 8 4 4 7 7 3 3 10 10 3 3 9 9 5 5 11 11 5 5 12 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 6 6 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 9 10 7 8 7 8 9 11 9 11 10 12 10 12 1 7 1 7 2 8 2 8 1 6 1 6 2 6 2 179.9993 -0.0003 -179.9804 0.0218 -0.021 179.9812 -179.9975 0.0024 0.0004 180.0003 179.9975 -0.0023 -0.0004 -180.0002 -0.0005 180.0007 -180.0009 0.0003 0.0005 -180.0007 180.0008 -0.0003 180.0008 -0.0004 0.0009 -180.0003 -180.0008 0.0004 -0.001 -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 0 261.8782999999999 AuxInfo=1/0/N:7,8,5,9,10,6,1,2,4,3/E:(1,2)(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15BrBrONC3C3C3C3C3C3HHHHH/rB:;;;s4;s3;s5;s5;s1s6s7;s2s6s8;s7;s8;s4;s4;s3;/rC:;;;;;;;;;;;;;;; 0.000000 5.744100 0.000000 3.095007 3.095098 0.000000 5.264464 5.264684 5.565700 0.000000 4.154324 4.154509 4.155300 1.410400 0.000000 2.879748 2.879958 1.365400 4.200300 2.789900 0.000000 2.842251 4.685801 3.662724 2.429446 1.394845 2.416031 0.000000 4.685601 2.842534 3.662779 2.429383 1.394749 2.416098 2.415800 0.000000 1.896223 4.180241 2.390575 3.705227 2.416062 1.394886 1.394900 2.789691 0.000000 4.180174 1.896303 2.390613 3.705305 2.416131 1.395019 2.789808 1.395000 2.416100 0.000000 2.944334 5.773679 4.546183 2.652913 2.152061 3.404245 1.087981 3.399519 2.159225 3.877776 0.000000 5.773573 2.944498 4.546246 2.653015 2.152129 3.404352 3.399672 1.088074 3.877752 2.159256 4.294000 0.000000 6.183368 5.308480 6.134880 1.011306 2.107221 4.787421 3.342842 2.635284 4.518184 4.023006 3.660305 2.424992 0.000000 5.308158 6.183527 6.134777 1.011283 2.107162 4.787313 2.635237 3.342719 4.022848 4.518198 2.424816 3.660377 1.750800 0.000000 4.066473 2.436560 0.972780 5.945910 4.557846 1.911084 4.326909 3.776852 3.187760 2.388187 5.295837 4.485817 6.380464 6.628712 0.000000 1.0029785 0.3652427 0.2677422 -9.96006 -9.91706 -9.91490 -0.99719 -0.85245 -0.81158 -0.79064 -0.74544 -0.67875 -0.67581 -0.58314 -0.56415 -0.51869 -0.49212 -0.47155 -0.43269 -0.40930 -0.39689 -0.39326 -0.37929 -0.34533 -0.33364 -0.31429 -0.31132 -0.28426 -0.28396 -0.25036 -0.24057 -0.21961 -0.17317 -0.05821 -0.05452 -0.02042 -0.01599 0.02162 0.04077 0.04333 0.05067 0.05660 0.06256 0.06737 0.08478 0.10425 0.10954 0.13676 0.16666 0.17737 0.18895 0.20767 0.23712 0.26535 0.26686 0.28672 0.32518 0.33380 0.33393 0.34748 0.35467 0.37317 0.38724 0.39817 0.40347 0.40398 0.40562 0.41331 0.42017 0.42652 0.43088 0.44625 0.45190 0.47238 0.50664 0.52164 0.52335 0.54027 0.58060 0.63329 0.64117 0.70838 0.71591 0.71998 0.76628 0.78798 0.84805 0.87958 0.90640 0.94487 0.94910 1.00662 1.01822 1.06604 1.08037 1.16994 1.25455 1.32290 1.42661 1.75899 7.58535 8.57267 22.24568 22.51852 22.56002 22.65246 22.68402 22.79223 31.48874 41.53731 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 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0.10339 0.08810 -0.14896 -0.06003 0.08402 -0.00630 0.04039 0.03587 -0.00005 0.07397 -0.04629 0.00001 0.12174 0.00012 -0.02532 0.00014 0.01874 0.00000 0.00001 0.00000 0.01397 0.00000 0.00237 0.00001 0.07319 -0.00002 0.00105 0.03531 0.03587 -0.00001 -0.04832 0.15444 -0.00007 0.01176 0.06488 -0.04570 -0.05520 0.02958 0.10722 -0.01406 -0.03159 0.04324 0.00001 -0.00333 -0.01198 -0.00062 0.00001 -0.08068 0.09631 0.08093 0.00226 0.01592 -0.00021 -0.00007 -0.03499 -0.01942 -0.04803 0.00010 -0.08041 0.11169 0.00003 -0.00014 0.00014 -0.01543 0.12000 0.08362 -0.11145 -0.09315 -0.10936 -0.13083 0.00216 -0.26967 0.21772 0.14026 -0.45868 0.04000 -0.12208 -0.50993 -0.67727 -0.07347 0.78847 0.14044 -0.43419 -0.18525 0.03090 -0.05772 -0.64889 0.05070 0.03240 -0.00477 -0.00276 -0.00750 -0.00443 0.00798 -0.00503 0.00256 -0.03085 0.00053 0.00023 -0.00089 -0.00060 0.00059 0.00138 0.00033 0.00061 0.00576 -0.00497 -0.00585 0.01483 0.00282 0.01584 0.02635 0.05520 0.03995 -0.09250 -0.03530 0.04563 -0.01444 0.04390 0.02563 -0.00004 0.06282 -0.02901 0.00002 0.09054 0.00010 0.06108 -0.00033 0.01175 0.00001 0.00000 0.00001 -0.00180 0.00003 0.02107 0.00008 0.48352 0.00001 0.16480 0.34881 0.40656 -0.00012 -0.37898 1.22244 -0.00058 0.16910 0.41786 -0.35659 -0.42893 0.68640 0.81376 -0.01094 0.07670 0.50511 0.00013 -0.13097 -0.39303 -0.01930 0.00023 -0.04047 0.00833 -0.05213 0.29396 0.11129 -0.00059 -0.00017 0.20314 -0.28833 -0.60787 0.00135 -0.10007 -0.43043 0.00027 -0.00067 -0.00039 -0.14905 0.06508 0.65441 -0.06675 -0.37944 0.15865 0.20926 -0.00344 0.72846 -0.09459 -0.56892 1.81905 -0.15464 -0.60944 0.38117 0.44125 0.23725 -0.80553 1.07546 0.25967 0.20926 0.12014 -0.03988 0.38848 -0.73591 -0.53120 -0.00459 -0.03090 0.05336 0.04462 -0.03164 0.03219 -0.01084 -0.01129 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.21268 0.79394 1.29708 1.01048 1.35875 0.44075 0.22868 0.54236 0.02238 0.01679 0.02209 1.21351 0.79763 1.27590 1.02848 1.36978 0.43952 0.23253 0.54721 0.01404 0.01162 0.01935 1.13223 0.85947 0.94649 0.89173 1.03011 1.13982 1.31477 0.25954 0.29601 0.51899 1.15901 0.83145 0.80773 0.75708 0.93623 0.98023 1.24169 0.19640 0.22748 0.58252 1.17437 0.81411 0.76867 0.27051 0.83131 0.95109 0.80501 -0.05625 -0.34176 0.18087 1.17427 0.81398 0.76833 0.22433 0.78706 0.93985 0.87166 0.03491 -0.39407 0.15836 1.17426 0.81409 0.74561 0.51422 0.90732 0.93094 0.82420 0.15452 0.11824 0.23807 1.17425 0.81410 0.74458 0.51033 0.90425 0.93053 0.83013 0.15630 0.12159 0.23856 1.17436 0.81401 0.73467 0.71566 0.91886 0.81453 0.85700 0.13225 -0.07300 0.28775 1.17434 0.81401 0.73281 0.70784 0.91943 0.79940 0.88109 0.20095 -0.08938 0.30978 0.51472 0.23576 0.51528 0.23943 0.49702 0.19485 0.49671 0.19347 0.48805 0.17114 -3.8399 1.6881 -0.0033 4.1946 -64.0619 -73.0916 -80.9354 5.0204 0.0116 0.0001 8.6344 -0.3953 -8.2391 5.0204 0.0116 0.0001 -113.6112 0.4589 0.0287 -27.9001 14.1838 -0.0371 -16.7812 -0.4710 -0.0027 0.0023 -1015.1410 -1715.8335 -99.4806 39.7325 0.1848 -3.7829 -0.0082 0.0227 -0.0110 -435.8320 -243.5191 -331.0697 -0.0022 -0.0035 -1.1591 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.8782999999999 AuxInfo=1/0/N:7,8,5,9,10,6,1,2,4,3/E:(1,2)(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15BrBrONC3C3C3C3C3C3HHHHH/rB:;;;s4;s3;s5;s5;s1s6s7;s2s6s8;s7;s8;s4;s4;s3;/rC:;;;;;;;;;;;;;;; 0.000000 5.806022 0.000000 3.074633 3.182633 0.000000 5.350097 5.369523 5.672042 0.000000 4.248770 4.259066 4.276055 1.396183 0.000000 2.910132 2.913843 1.395966 4.277100 2.880931 0.000000 2.905510 4.764675 3.728757 2.450975 1.424865 2.471315 0.000000 4.766249 2.922947 3.779476 2.451239 1.423214 2.483441 2.448687 0.000000 1.950617 4.226447 2.427319 3.731358 2.454529 1.418065 1.404303 2.815672 0.000000 4.216465 1.971203 2.491775 3.722661 2.440525 1.417929 2.793483 1.403899 2.407118 0.000000 2.987252 5.858816 4.590428 2.698895 2.190021 3.451961 1.094320 3.446111 2.163502 3.887672 0.000000 5.860051 3.011984 4.659841 2.705199 2.191519 3.464587 3.448032 1.093926 3.909439 2.170106 4.363649 0.000000 6.278331 5.437019 6.266371 1.015144 2.106542 4.880265 3.374658 2.669834 4.556104 4.062412 3.711090 2.493640 0.000000 5.405877 6.293124 6.241224 1.015184 2.104973 4.872542 2.665558 3.373396 4.061097 4.541766 2.482132 3.717052 1.742756 0.000000 4.068772 2.558020 0.994139 6.111443 4.732201 1.970230 4.439214 3.948707 3.256887 2.550712 5.388575 4.654429 6.576240 6.791807 0.000000 0.9526889 0.3577046 0.2600602 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= 110 110 110 110 110 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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= 2346 NPrTT= 11520 LenC2= 2299 LenP2D= 8466. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 112 RedAO= T EigKep= 4.17D-04 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 111 111 111 111 111 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -387.713243806625 -387.751853354663 -0.038609548038 -387.883902065343 -0.132048710681 -387.882331767009 0.001570298334 -387.888765577163 -0.006433810154 -387.889089747528 -0.000324170364 -387.889111871356 -0.000022123828 -387.889114843497 -0.000002972141 -387.889114873654 -0.000000030157 -387.889114936633 -0.000000062979 -387.889114938906 -0.000000002273 -387.889114939007 -0.000000000101 -387.889114939028 -0.000000000021 -387.889114939029 -0.000000000001 -387.889114939 14 3.688949363884e+02 -1.792251844795e+03 5.866953997484e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21024801. IVT= 57780 IEndB= 57780 NGot= 4160749568 MDV= 4140666833 LenX= 4140666833 LenY= 4140653848 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.51074589e+00 6.64155074e-01 -1.31546397e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 35 35 8 7 6 6 6 6 6 6 1 1 1 1 1 0.011977855 -0.014729439 0.000004680 0.013701581 0.020310672 0.000002467 0.021229591 -0.021739263 0.000004155 0.011805249 0.000201044 -0.000001119 -0.033639005 0.000802755 0.000004042 0.012854844 0.003689518 -0.000002617 0.002296516 -0.014678577 -0.000003727 0.000687250 0.017916287 0.000005411 -0.014362121 0.001066149 -0.000006622 -0.029337334 -0.008244370 -0.000009976 -0.000932266 -0.004414513 0.000003234 -0.001712499 0.004088619 0.000001082 -0.003521759 0.001329121 0.000000094 -0.003386653 -0.001422994 -0.000000211 0.012338751 0.015824990 -0.000000892 0.033639005 0.011038383 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -387.898002679983 -387.898035007034 -0.000032327051 -387.898028425731 0.000006581303 -387.898037995026 -0.000009569295 -387.898038274526 -0.000000279500 -387.898038301026 -0.000000026500 -387.898038305096 -0.000000004071 -387.898038305294 -0.000000000198 -387.898038305340 -0.000000000045 -387.898038305339 0.000000000000 -387.898038305345 -0.000000000005 -387.898038305 11 3.683606268045e+02 -1.777612513806e+03 5.797083623657e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21024036. IVT= 57780 IEndB= 57780 NGot= 4160749568 MDV= 4140666833 LenX= 4140666833 LenY= 4140653848 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= 6328 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 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 -18.799177 -14.021083 -9.984765 -9.974572 -9.970801 -9.967577 -9.924835 -9.922012 -0.981384 -0.856876 -0.802769 -0.775947 -0.737792 -0.677088 -0.675539 -0.577997 -0.565088 -0.515928 -0.491282 -0.475338 -0.430243 -0.406139 -0.392008 -0.384727 -0.377956 -0.341660 -0.333703 -0.315999 -0.302247 -0.280523 -0.279164 -0.248203 -0.243574 -0.221342 -0.176658 -0.074467 -0.056565 -0.033477 -0.025284 0.016223 0.041538 0.042479 0.050453 0.052832 0.063362 0.064881 0.077893 0.093274 0.102216 0.130953 0.149314 0.165364 0.180310 0.206554 0.223571 0.261113 0.262891 0.285020 0.320471 0.333403 0.335217 0.345735 0.352471 0.352964 0.381673 0.395643 0.400603 0.400662 0.402725 0.409923 0.413120 0.425506 0.434011 0.439225 0.455949 0.475562 0.499160 0.513496 0.517695 0.538433 0.558469 0.611580 0.629308 0.700754 0.711777 0.719155 0.759950 0.774812 0.836559 0.865919 0.898823 0.935092 0.937574 0.997020 1.012153 1.062270 1.076173 1.152891 1.251786 1.320180 1.415246 1.745522 7.187659 8.228225 22.241445 22.515204 22.546866 22.630705 22.665935 22.761442 31.479544 41.525329 29.116391 22.047199 15.956169 15.956738 15.957871 15.956798 15.954425 15.954369 2.558114 1.819611 1.388828 0.825138 0.902653 1.611173 1.590463 1.559157 1.572725 1.513551 1.365591 1.514620 1.493956 1.325979 1.166723 1.094762 1.339266 1.622567 1.404565 1.846971 0.828132 1.318576 0.815660 0.796242 1.240913 1.049787 1.714632 1.488843 1.420844 1.390187 1.795513 0.871177 0.705567 0.242577 0.489498 0.597252 0.211169 0.567604 1.039983 1.840038 1.145573 1.522012 1.736720 1.664710 1.810187 0.946695 1.478603 1.308317 1.142505 1.290667 1.213002 1.194132 1.457138 1.369776 2.026425 2.000679 1.876410 2.410176 2.088001 1.507574 1.473126 1.194876 2.063872 1.862667 1.170467 2.124141 1.320329 1.051210 1.440844 2.324219 1.935891 2.183117 2.489430 2.844060 2.018235 2.321059 2.288812 2.610694 2.397613 2.309241 2.589243 3.093773 3.188643 2.854826 2.802268 2.666081 3.069793 2.980103 2.800448 2.515081 2.598881 2.954618 3.511587 5.111742 3.318192 3.556655 57.396841 57.406074 57.391102 57.390221 57.393619 57.380423 80.070560 105.844650 3.683606268045D+02 PT339.100S Sat Jun 3 14:39:45 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Br Br O N C C C C C C H H H H H 0.054027 0.050432 -0.389150 -0.719821 0.602087 0.621311 -0.421466 -0.424616 -0.376101 -0.450277 0.249517 0.245296 0.308123 0.309829 0.340810 0.00000 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.21423 0.78604 1.28049 1.01574 1.35758 0.44266 0.24720 0.55126 0.02201 0.01695 0.02290 1.21501 0.78772 1.25832 1.03316 1.36632 0.45242 0.26443 0.56041 0.01523 0.01050 0.02103 1.13231 0.85941 0.94981 0.90370 1.00144 1.13537 1.31714 0.26126 0.31048 0.52197 1.15901 0.83145 0.80862 0.75526 0.94173 0.98205 1.23597 0.18875 0.23514 0.57096 1.17441 0.81415 0.76734 0.29901 0.83003 0.93779 0.79691 -0.05268 -0.31529 0.18642 1.17433 0.81406 0.76377 0.27306 0.77623 0.92157 0.86718 0.03377 -0.29164 0.17596 1.17429 0.81413 0.74470 0.52724 0.89648 0.92162 0.82491 0.15177 0.11149 0.24572 1.17428 0.81415 0.74404 0.52678 0.89276 0.92221 0.83207 0.16383 0.11001 0.24770 1.17446 0.81401 0.73882 0.70701 0.90677 0.79047 0.84540 0.10591 -0.03934 0.28282 1.17447 0.81401 0.73740 0.69551 0.90357 0.76619 0.87030 0.10672 -0.05033 0.29908 0.51108 0.24371 0.51106 0.24382 0.49461 0.19236 0.49433 0.19117 0.47570 0.16895 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Br Br O N C C C C C C H H H H H 0.042949 0.015456 -0.392891 -0.708942 0.561918 0.491719 -0.412347 -0.427833 -0.326321 -0.316922 0.245213 0.245117 0.313031 0.314500 0.355354 0.00000 -1.66095799e+00 5.95716719e-01 -5.81678353e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.2217 1.5142 -0.0015 4.4851 -61.6297 -74.8278 -81.5616 4.9620 0.0062 0.0003 11.0433 -2.1548 -8.8886 4.9620 0.0062 0.0003 -119.6898 -4.2967 0.0080 -31.0975 14.3835 -0.0206 -18.3455 -1.3461 0.0005 0.0011 -1025.3985 -1774.2731 -101.0674 44.3727 0.0479 -5.9752 0.0024 -0.0486 0.0031 -450.5765 -254.4910 -339.9819 0.0036 -0.0054 -1.0306 0 -387.8980383 3.861E-9 2.511E-4 8.2104372,-1.6020058,-6.6084314,3.689134,0.0045903,0.0002222 C01[X(C6H5Br2N1O1)] -1.660958 0.5957167 -0.0005817 @ 0.000067352 -0.000167860 0.000000312 0.000074114 0.000348229 0.000000282 -0.000876631 0.000173637 0.000000047 -0.000065654 -0.000020914 -0.000005925 0.000178115 0.000030441 0.000001930 0.001151734 -0.000062599 0.000000142 0.000017572 -0.000020466 0.000000025 -0.000055287 0.000227586 -0.000000081 -0.000174160 0.000166715 -0.000000778 -0.000218676 -0.000571467 -0.000000696 -0.000029118 0.000052320 0.000000280 0.000010213 -0.000051675 0.000000277 -0.000049417 -0.000022146 0.000002072 -0.000051048 0.000020380 0.000002020 0.000020892 -0.000102181 0.000000092 261.8782999999999 AuxInfo=1/0/N:7,8,5,9,10,6,1,2,4,3/E:(1,2)(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15BrBrONC3C3C3C3C3C3HHHHH/rB:;;;s4;s3;s5;s5;s1s6s7;s2s6s8;s7;s8;s4;s4;s3;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000069107 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C6H5Br2NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 261.8782999999999 0 1 AuxInfo=1/0/N:7,8,5,9,10,6,1,2,4,3/E:(1,2)(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15BrBrONC3C3C3C3C3C3HHHHH/rB:;;;s4;s3;s5;s5;s1s6s7;s2s6s8;s7;s8;s4;s4;s3;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29047.inp" -scrdir="/scratch/" chk=000069107-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000069107 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 79 79 16 14 12 12 12 12 12 12 1 1 1 1 1 78.9183361 78.9183361 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 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 (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| 0.001151 0.000251 0.002322 0.000774 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -2.735736e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 441.6454741271 112 250 112 35 35 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.8782999999999 AuxInfo=1/0/N:7,8,5,9,10,6,1,2,4,3/E:(1,2)(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15BrBrONC3C3C3C3C3C3HHHHH/rB:;;;s4;s3;s5;s5;s1s6s7;s2s6s8;s7;s8;s4;s4;s3;/rC:;;;;;;;;;;;;;;; 0.000000 5.806022 0.000000 3.074633 3.182633 0.000000 5.350098 5.369523 5.672043 0.000000 4.248771 4.259066 4.276054 1.396184 0.000000 2.910132 2.913843 1.395966 4.277101 2.880931 0.000000 2.905511 4.764675 3.728757 2.450975 1.424865 2.471315 0.000000 4.766249 2.922947 3.779476 2.451239 1.423214 2.483442 2.448686 0.000000 1.950617 4.226448 2.427319 3.731358 2.454529 1.418065 1.404303 2.815671 0.000000 4.216466 1.971202 2.491775 3.722662 2.440526 1.417929 2.793483 1.403899 2.407118 0.000000 2.987252 5.858816 4.590427 2.698896 2.190021 3.451961 1.094320 3.446111 2.163502 3.887672 0.000000 5.860051 3.011983 4.659841 2.705200 2.191520 3.464587 3.448032 1.093926 3.909439 2.170106 4.363649 0.000000 6.278332 5.437019 6.266371 1.015144 2.106542 4.880265 3.374657 2.669834 4.556103 4.062413 3.711090 2.493640 0.000000 5.405877 6.293124 6.241224 1.015183 2.104974 4.872542 2.665559 3.373396 4.061097 4.541767 2.482132 3.717053 1.742756 0.000000 4.068771 2.558020 0.994139 6.111443 4.732201 1.970229 4.439214 3.948707 3.256887 2.550712 5.388574 4.654429 6.576239 6.791806 0.000000 C6H5Br2NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.8782999999999 AuxInfo=1/0/N:7,8,5,9,10,6,1,2,4,3/E:(1,2)(4,5)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:15BrBrONC3C3C3C3C3C3HHHHH/rB:;;;s4;s3;s5;s5;s1s6s7;s2s6s8;s7;s8;s4;s4;s3;/rC:;;;;;;;;;;;;;;; 0.9526887 0.3577046 0.2600602 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= 2346 NPrTT= 11520 LenC2= 2299 LenP2D= 8466. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 112 RedAO= T EigKep= 4.17D-04 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 110 110 110 110 110 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 1 1 -387.739684690692 -387.769234579029 -0.029549888337 -387.892039274825 -0.122804695796 -387.890163365629 0.001875909196 -387.897499793615 -0.007336427986 -387.898016087635 -0.000516294020 -387.898034173206 -0.000018085571 -387.898037951228 -0.000003778022 -387.898037965727 -0.000000014499 -387.898038006782 -0.000000041055 -387.898038009114 -0.000000002333 -387.898038009351 -0.000000000237 -387.898038009363 -0.000000000012 -387.898038009363 0.000000000000 -387.898038009 14 3.683606265086e+02 -1.777612488625e+03 5.797083499799e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=21023992. IVT= 57736 IEndB= 57736 NGot= 939524096 MDV= 919441405 LenX= 919441405 LenY= 919428420 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 939523830 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=21012664. 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 47 vectors produced by pass 0 Test12= 5.61D-15 2.08D-09 XBig12= 3.23D+02 1.33D+01. AX will form 47 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 5.61D-15 2.08D-09 XBig12= 7.96D+01 2.55D+00. 45 vectors produced by pass 2 Test12= 5.61D-15 2.08D-09 XBig12= 6.48D-01 1.48D-01. 45 vectors produced by pass 3 Test12= 5.61D-15 2.08D-09 XBig12= 1.45D-03 3.96D-03. 40 vectors produced by pass 4 Test12= 5.61D-15 2.08D-09 XBig12= 2.37D-07 4.70D-05. 9 vectors produced by pass 5 Test12= 5.61D-15 2.08D-09 XBig12= 2.16D-11 7.74D-07. 2 vectors produced by pass 6 Test12= 5.61D-15 2.08D-09 XBig12= 2.51D-15 5.84D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 233 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 154.225 -0.971 135.247 0.001 0.008 37.727 280.005 -6.252 272.867 -0.001 0.016 51.845 (Enter /mnt/data/applications/G09/g09/l716.exe) PT399.900S Sat Jun 3 14:41:29 2017 -18.79918 -14.02108 -9.98477 -9.97457 -9.97080 -9.96758 -9.92483 -9.92201 -0.98138 -0.85688 -0.80277 -0.77595 -0.73779 -0.67709 -0.67554 -0.57800 -0.56509 -0.51593 -0.49128 -0.47534 -0.43024 -0.40614 -0.39201 -0.38473 -0.37796 -0.34166 -0.33370 -0.31600 -0.30225 -0.28052 -0.27916 -0.24820 -0.24357 -0.22134 -0.17666 -0.07447 -0.05657 -0.03348 -0.02528 0.01622 0.04154 0.04248 0.05045 0.05283 0.06336 0.06488 0.07789 0.09327 0.10222 0.13095 0.14931 0.16536 0.18031 0.20655 0.22357 0.26111 0.26289 0.28502 0.32047 0.33340 0.33522 0.34573 0.35247 0.35296 0.38167 0.39564 0.40060 0.40066 0.40273 0.40992 0.41312 0.42551 0.43401 0.43923 0.45595 0.47556 0.49916 0.51350 0.51770 0.53843 0.55847 0.61158 0.62931 0.70075 0.71178 0.71916 0.75995 0.77481 0.83656 0.86592 0.89882 0.93509 0.93757 0.99702 1.01215 1.06227 1.07617 1.15289 1.25179 1.32018 1.41525 1.74552 7.18766 8.22822 22.24144 22.51520 22.54687 22.63070 22.66593 22.76144 31.47954 41.52533 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Br Br O N C C C C C C H H H H H 0.042948 0.015454 -0.392890 -0.708941 0.561917 0.491714 -0.412344 -0.427834 -0.326322 -0.316916 0.245212 0.245119 0.313031 0.314499 0.355354 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Br Br O N C C C C C C 0.042948 0.015454 -0.037537 -0.081411 0.561917 0.491714 -0.167133 -0.182715 -0.326322 -0.316916 0.00000 -5.90751770e-01 1.66272640e+00 5.82131472e-04 1.54225018e+02 -9.70526681e-01 1.35247211e+02 7.99279293e-04 7.53450847e-03 3.77266919e+01 -6.9356 -5.6134 -0.0002 -0.0001 0.0003 2.2610 82.5536 128.3986 158.7372 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 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 82.5520 128.3986 158.7329 181.7274 197.0754 251.8919 265.2427 310.0365 334.9128 350.6170 381.0171 384.2492 466.3430 490.3673 535.1635 587.6658 705.0575 711.8939 764.1258 831.4566 851.6305 901.6634 1023.7848 1035.9555 1133.0382 1218.2899 1258.9697 1327.9216 1381.8292 1424.4481 1484.5283 1558.3108 1627.9202 1644.9432 3154.8052 3159.7960 3496.4796 3573.6654 3713.4919 12.0990 24.0715 5.3210 4.2646 5.6927 19.4934 7.8568 1.0432 1.9224 2.3222 4.0677 1.0859 7.7526 4.6437 4.0886 3.0263 4.1153 8.9897 6.6522 1.4914 1.7043 8.0441 3.1701 1.4204 1.4738 1.7621 1.3926 4.5968 4.4980 3.8558 4.9819 6.7453 3.8250 1.3511 1.0922 1.0926 1.0649 1.0451 1.1042 0.0486 0.2338 0.0790 0.0830 0.1303 0.7287 0.3257 0.0591 0.1270 0.1682 0.3479 0.0945 0.9934 0.6579 0.6899 0.6158 1.2053 2.6843 2.2885 0.6075 0.7283 3.8532 1.9577 0.8982 1.1147 1.5409 1.3004 4.7758 5.0603 4.6095 6.4688 9.6508 5.9724 2.1540 6.4046 6.4276 7.6705 7.8638 8.9716 0.4272 0.0095 7.3080 1.1594 2.3824 0.4725 8.6400 0.0179 120.1855 178.9723 2.8843 169.2847 2.0595 0.2767 13.9293 4.9306 9.9879 62.9834 51.5046 18.5310 38.8714 17.0651 4.9655 20.1660 178.8868 85.2189 30.2831 18.6387 60.8395 11.2332 227.1033 79.5318 45.3731 243.2886 2.7091 7.2553 58.5743 82.4548 23.9136 35 35 8 7 6 6 6 6 6 6 1 1 1 1 1 0.00 0.00 0.14 0.00 0.00 0.14 0.00 0.00 -0.63 0.00 0.00 -0.02 0.00 0.00 -0.07 0.00 0.00 -0.35 0.00 0.00 -0.07 0.00 0.00 -0.06 0.00 0.00 -0.18 0.00 0.00 -0.17 0.00 0.00 0.05 0.00 0.00 0.06 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.60 0.30 0.17 0.00 -0.28 0.16 0.00 -0.06 -0.28 0.00 0.02 -0.24 0.00 0.00 -0.23 0.00 -0.01 -0.27 0.00 -0.02 -0.24 0.00 0.01 -0.23 0.00 0.00 -0.24 0.00 -0.02 -0.23 0.00 -0.02 -0.25 0.00 0.02 -0.22 0.00 0.02 -0.23 0.00 0.02 -0.25 0.00 -0.07 -0.25 0.00 0.00 0.00 0.02 0.00 0.00 0.03 0.00 0.00 0.20 0.00 0.00 0.33 0.00 0.00 -0.07 0.00 0.00 -0.12 0.00 0.00 -0.20 0.00 0.00 -0.24 0.00 0.00 -0.20 0.00 0.00 -0.22 0.00 0.00 -0.16 0.00 0.00 -0.23 0.00 0.00 0.50 0.00 0.00 0.51 0.00 0.00 0.25 0.00 0.00 -0.04 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.33 0.00 0.00 -0.31 0.00 0.00 0.19 0.00 0.00 -0.18 0.00 0.00 0.56 0.00 0.00 -0.55 0.00 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