Gaussian 09 GINC-KIMIK2026 CBGUSER 000272438 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 185.9629999999999 0 1 AuxInfo=1/0/N:7,8,6,9,5,1,4,2,3/E:(1,2)(8,9)/CRV:8.1,9.1/rA:19BrO1O1NCCCCCHHHHHHHHHH/rB:;;s2s3;s4;s5;s5;s5;s1s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15552.inp" -scrdir="/scratch/" chk=000272438.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000272438 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 79 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 4 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 1.9672 1.2161 1.2209 1.563 1.5464 1.5274 1.5257 1.5193 1.1135 1.1131 1.0995 1.0966 1.1007 1.0976 1.0984 1.1017 1.1038 1.1094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 2 2 3 4 4 4 6 6 7 5 5 5 9 9 10 5 5 5 12 12 13 5 5 5 15 15 16 1 1 1 6 6 18 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 3 5 5 6 7 8 7 8 8 9 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 6 18 19 18 19 19 124.8212 118.1701 117.0013 106.8287 107.9923 107.1992 110.0787 113.2203 111.2498 113.9989 109.5599 108.0966 110.277 109.8726 104.5926 112.0899 111.3195 112.226 107.2407 105.8806 107.7629 111.0483 112.1997 112.239 107.0211 107.4028 106.6199 110.1755 106.5405 106.9719 112.5281 112.5116 107.7836 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 2 2 2 3 3 3 4 4 4 7 7 7 8 8 8 4 4 4 6 6 6 8 8 8 4 4 4 6 6 6 7 7 7 5 5 5 10 10 10 11 11 11 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 7 8 6 7 8 9 10 11 9 10 11 9 10 11 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 1 18 19 1 18 19 1 18 19 -104.5171 13.8646 133.8273 74.5407 -167.0776 -47.1149 -66.3904 57.7183 171.1336 176.5993 -59.292 54.1233 51.3792 175.4879 -71.0968 59.7691 179.8855 -59.2338 176.0522 -63.8314 57.0492 -57.6098 62.5066 -176.6128 169.8385 -70.4386 49.6016 52.2852 172.0081 -67.9517 -72.3019 47.421 167.4613 178.0095 -63.2547 58.7398 54.2873 173.0231 -64.9825 -60.4928 58.243 -179.7626 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 103 114 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= 2701 NPrTT= 13245 LenC2= 2664 LenP2D= 9766. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 111 RedAO= T EigKep= 3.62D-03 NBF= 111 NBsUse= 111 1.00D-06 EigRej= -1.00D+00 NBFU= 111 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 103 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00225 0.00323 0.00367 0.00416 0.00476 0.03326 0.03626 0.04807 0.05228 0.05470 0.05532 0.05764 0.05788 0.05814 0.05949 0.06219 0.07393 0.08943 0.12581 0.13667 0.15004 0.15602 0.15940 0.15991 0.15996 0.16001 0.16014 0.16062 0.16467 0.16764 0.18434 0.22355 0.24555 0.25739 0.26230 0.29700 0.29760 0.30700 0.32232 0.32305 0.32531 0.33137 0.33403 0.33645 0.33776 0.33939 0.33964 0.34052 0.35087 0.67094 0.96084 RFO step: Lambda=-2.39445457D-07. 1 2 0.00111637 0.00000063 0.00000053 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 3.84364 2.42507 2.43608 2.97685 2.96149 2.90785 2.91459 2.89648 2.08955 2.09009 2.08419 2.08696 2.08161 2.08692 2.08590 2.08017 2.07705 2.07509 2.16669 2.06958 2.04604 1.84785 1.89124 1.87939 1.91271 1.97694 1.95069 2.02078 1.89809 1.85317 1.91440 1.90636 1.86418 1.93947 1.89496 1.95161 1.89215 1.88508 1.89937 1.90320 1.93038 1.95159 1.88695 1.90237 1.88806 1.90450 1.82263 1.83310 1.97954 1.98283 1.92804 -1.75887 0.29179 2.40462 1.33963 -2.89289 -0.78007 -1.16943 0.99464 2.99502 3.07753 -1.04158 0.95880 0.88614 3.05022 -1.23258 1.00266 3.08213 -1.10524 3.01133 -1.19238 0.90343 -1.06548 1.01400 3.10980 2.98737 -1.22302 0.88237 0.95026 3.02305 -1.15475 -1.22063 0.85216 2.95755 -3.09805 -1.07437 1.14644 1.02957 3.05325 -1.00913 -1.00807 1.01561 -3.04677 -0.00002 0.00011 0.00005 0.00007 0.00001 0.00003 -0.00001 0.00000 0.00001 0.00003 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00003 0.00003 0.00000 -0.00002 0.00011 -0.00009 0.00008 0.00001 -0.00007 -0.00003 -0.00004 0.00006 0.00008 -0.00001 -0.00003 -0.00002 -0.00003 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00004 0.00000 0.00000 0.00003 -0.00001 0.00003 0.00003 -0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00004 -0.00001 0.00000 0.00003 0.00002 0.00004 0.00003 -0.00002 -0.00001 -0.00001 -0.00005 -0.00003 -0.00003 -0.00004 -0.00004 -0.00004 0.00004 0.00005 0.00005 0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 -0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00002 0.00003 -0.00001 -0.00001 0.00001 -0.00003 0.00001 0.00002 -0.00002 -0.00025 -0.00009 -0.00007 0.00072 -0.00027 -0.00010 -0.00013 0.00004 0.00002 0.00005 -0.00005 0.00000 -0.00003 -0.00001 -0.00005 0.00000 0.00002 0.00002 -0.00004 0.00009 -0.00005 0.00004 -0.00012 -0.00034 0.00014 0.00003 0.00023 -0.00002 0.00008 0.00000 0.00010 -0.00013 -0.00005 0.00002 0.00006 -0.00002 -0.00005 0.00004 -0.00005 0.00003 0.00004 -0.00011 -0.00001 -0.00005 0.00009 -0.00003 0.00000 0.00012 -0.00005 -0.00005 0.00003 0.00136 0.00148 0.00148 0.00139 0.00151 0.00151 -0.00191 -0.00172 -0.00173 -0.00186 -0.00166 -0.00168 -0.00229 -0.00209 -0.00211 0.00018 0.00017 0.00013 0.00023 0.00022 0.00018 0.00054 0.00053 0.00049 0.00037 0.00040 0.00048 0.00052 0.00055 0.00063 0.00014 0.00017 0.00024 -0.00035 -0.00041 -0.00045 -0.00054 -0.00059 -0.00063 -0.00047 -0.00052 -0.00056 0.00000 0.00019 0.00012 -0.00024 0.00024 0.00016 0.00011 -0.00003 0.00001 0.00003 0.00000 0.00001 -0.00002 0.00002 0.00003 0.00006 0.00005 0.00001 0.00001 0.00022 -0.00024 0.00035 0.00032 -0.00029 0.00001 -0.00037 0.00002 0.00025 0.00004 -0.00013 -0.00016 -0.00007 0.00006 0.00004 -0.00005 -0.00005 0.00004 -0.00003 0.00005 -0.00004 0.00005 -0.00016 0.00009 -0.00008 0.00014 0.00013 0.00027 0.00024 -0.00021 -0.00011 -0.00024 -0.00033 0.00003 0.00006 -0.00073 -0.00037 -0.00034 0.00100 0.00100 0.00102 0.00042 0.00043 0.00045 0.00067 0.00067 0.00069 0.00080 0.00085 0.00085 0.00141 0.00146 0.00145 0.00095 0.00100 0.00099 -0.00079 -0.00068 -0.00057 -0.00083 -0.00072 -0.00061 -0.00057 -0.00046 -0.00035 0.00027 0.00057 -0.00005 0.00016 0.00045 -0.00017 0.00022 0.00052 -0.00010 -0.00025 0.00010 0.00005 0.00048 -0.00003 0.00006 -0.00002 0.00000 0.00002 0.00008 -0.00004 0.00001 -0.00005 0.00001 -0.00002 0.00007 0.00008 0.00003 -0.00003 0.00031 -0.00029 0.00040 0.00020 -0.00064 0.00015 -0.00034 0.00025 0.00023 0.00013 -0.00013 -0.00006 -0.00020 0.00001 0.00007 0.00002 -0.00008 -0.00001 0.00000 -0.00001 0.00000 0.00009 -0.00027 0.00008 -0.00012 0.00024 0.00010 0.00027 0.00036 -0.00026 -0.00016 -0.00021 0.00103 0.00150 0.00154 0.00066 0.00113 0.00117 -0.00091 -0.00072 -0.00071 -0.00143 -0.00124 -0.00123 -0.00162 -0.00142 -0.00142 0.00098 0.00102 0.00098 0.00164 0.00168 0.00164 0.00149 0.00153 0.00149 -0.00042 -0.00027 -0.00009 -0.00031 -0.00016 0.00002 -0.00044 -0.00029 -0.00011 -0.00008 0.00016 -0.00050 -0.00038 -0.00014 -0.00080 -0.00024 0.00000 -0.00067 3.84339 2.42517 2.43613 2.97733 2.96146 2.90790 2.91457 2.89648 2.08957 2.09016 2.08415 2.08698 2.08157 2.08693 2.08588 2.08023 2.07713 2.07512 2.16665 2.06989 2.04576 1.84825 1.89144 1.87875 1.91286 1.97661 1.95093 2.02101 1.89821 1.85303 1.91434 1.90616 1.86419 1.93954 1.89498 1.95153 1.89214 1.88509 1.89936 1.90320 1.93047 1.95132 1.88703 1.90225 1.88829 1.90460 1.82290 1.83346 1.97928 1.98267 1.92783 -1.75784 0.29330 2.40616 1.34029 -2.89176 -0.77889 -1.17035 0.99393 2.99431 3.07609 -1.04282 0.95757 0.88452 3.04880 -1.23400 1.00364 3.08315 -1.10427 3.01297 -1.19070 0.90507 -1.06399 1.01553 3.11129 2.98695 -1.22330 0.88227 0.94995 3.02288 -1.15473 -1.22107 0.85187 2.95744 -3.09813 -1.07421 1.14593 1.02919 3.05311 -1.00993 -1.00831 1.01561 -3.04744 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000112 0.000033 0.003644 0.001116 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.682103e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 4 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 2.034 1.2833 1.2891 1.5753 1.5672 1.5388 1.5423 1.5328 1.1057 1.106 1.1029 1.1044 1.1015 1.1043 1.1038 1.1008 1.0991 1.0981 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 2 2 3 4 4 4 6 6 7 5 5 5 9 9 10 5 5 5 12 12 13 5 5 5 15 15 16 1 1 1 6 6 18 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 3 5 5 6 7 8 7 8 8 9 10 11 10 11 11 12 13 14 13 14 14 15 16 17 16 17 17 6 18 19 18 19 19 124.142 118.5782 117.2296 105.8741 108.3602 107.681 109.5904 113.2705 111.7661 115.7819 108.7524 106.1785 109.687 109.2265 106.8095 111.1235 108.5734 111.819 108.4121 108.0073 108.8259 109.0455 110.6028 111.8178 108.1144 108.998 108.1778 109.1196 104.4291 105.0287 113.4192 113.6077 110.4685 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 2 2 2 3 3 3 4 4 4 7 7 7 8 8 8 4 4 4 6 6 6 8 8 8 4 4 4 6 6 6 7 7 7 5 5 5 10 10 10 11 11 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 6 7 8 6 7 8 9 10 11 9 10 11 9 10 11 12 13 14 12 13 14 12 13 14 15 16 17 15 16 17 15 16 17 1 18 19 1 18 19 1 18 -100.7759 16.7185 137.7744 76.7553 -165.7504 -44.6944 -67.0036 56.9889 171.6022 176.3293 -59.6781 54.9351 50.7723 174.7649 -70.6219 57.4482 176.5933 -63.3259 172.5368 -68.3181 51.7628 -61.0473 58.0978 178.1787 171.1638 -70.0742 50.556 54.4458 173.2078 -66.1621 -69.9371 48.8249 169.4551 -177.505 -61.5569 65.686 58.9901 174.9383 -57.8189 -57.7581 58.1901 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 185.9629999999999 AuxInfo=1/0/N:7,8,6,9,5,1,4,2,3/E:(1,2)(8,9)/CRV:8.1,9.1/rA:19BrO1O1NCCCCCHHHHHHHHHH/rB:;;s2s3;s4;s5;s5;s5;s1s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.628533 0.000000 4.723273 2.159890 0.000000 4.806764 1.216108 1.220894 0.000000 4.313944 2.390969 2.380431 1.563039 0.000000 2.870511 3.288989 3.015867 2.496831 1.546444 0.000000 5.374189 2.653707 3.616290 2.500151 1.527360 2.519146 0.000000 4.882820 3.483813 2.783309 2.486210 1.525722 2.565116 2.519887 0.000000 1.967169 4.070841 2.952326 3.057733 2.571216 1.519348 3.897316 3.018853 0.000000 2.987384 3.133164 3.351587 2.699578 2.187343 1.113529 2.755491 3.514914 2.172789 0.000000 3.039398 4.184160 4.048507 3.461696 2.167897 1.113077 2.690359 2.888401 2.167280 1.761655 0.000000 6.364223 2.697874 3.842651 2.756230 2.191959 3.494191 1.099469 2.779733 4.746399 3.755633 3.732414 0.000000 5.500251 3.743030 4.501965 3.477543 2.180178 2.807326 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0.19094 -0.59844 0.43510 1.16337 -0.79068 -0.74359 0.26674 -1.18934 -0.38630 -0.27887 0.51400 -0.29436 0.14918 -0.24263 -0.20204 1.14022 -0.39225 -0.47055 0.35850 0.29540 -0.00783 -0.49730 -0.46215 0.12355 0.14416 0.44826 -0.40238 -0.36448 0.26149 0.31842 0.14805 0.10228 0.21470 -0.85590 -1.09681 -0.38065 -1.45013 -1.03329 -0.62438 0.65522 -0.52693 -1.09605 -0.72544 -1.10833 0.03735 -1.54018 0.84874 -0.09716 -0.20160 -0.04214 -0.14229 -0.08032 -0.14340 -0.04653 -0.06939 0.02841 -0.04859 -0.02467 -0.00037 -0.00001 0.00002 0.00001 -0.00011 -0.00034 -0.00025 -0.00002 -0.00012 0.00175 0.00142 0.02935 0.04832 -0.04511 0.01246 -0.00612 0.12531 0.04338 0.02121 0.01571 -0.02675 -0.11860 -0.11430 -0.00698 0.05204 -0.03044 0.05767 -0.10144 0.13680 0.03614 0.01235 0.02315 -0.02464 -0.03344 -0.00576 0.10341 0.00894 -0.01764 -0.03388 -0.00655 0.00342 -0.03087 0.02774 0.02077 -0.02119 -0.03501 -0.03657 -0.02695 0.11647 0.02974 0.05386 0.07444 0.03892 -0.03729 -0.05424 0.08087 -0.02950 0.00240 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-0.44274 0.44056 -0.21170 -0.36361 -0.83395 0.12631 -0.52896 -0.58886 0.40567 -0.50368 -0.15065 0.60588 -0.25693 0.65360 -0.26427 0.01387 -0.02163 -0.12164 0.53512 0.51242 -0.12682 0.28150 -0.70205 -0.95851 -0.42711 -0.99564 0.57926 -0.30320 -0.16819 0.69950 0.49292 -0.45866 2.78678 -0.84986 1.07448 0.09115 -0.11854 0.16404 0.20838 -0.13136 -0.09467 -0.13299 -0.03740 -0.06188 0.04981 -0.00631 0.01772 0.02776 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 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 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 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.21244 0.77053 0.98750 1.36242 1.31513 0.21306 0.54927 0.51008 0.02398 0.02632 0.02472 1.13261 0.85892 0.98399 0.90734 0.99847 1.30309 1.04606 0.28233 0.38998 0.26470 1.13260 0.85893 0.98043 0.91364 1.12906 1.20614 1.01598 0.36686 0.34596 0.24895 1.15959 0.83057 0.91058 0.54396 0.96865 1.03307 0.95479 0.21685 0.19539 0.09075 1.17447 0.81387 0.74905 0.46176 0.87336 0.73673 0.91804 0.00132 -0.00581 -0.03234 1.17429 0.81417 0.72526 0.63100 0.83870 0.93027 0.90091 0.04148 0.16822 0.12741 1.17419 0.81427 0.72466 0.70570 0.91753 0.91474 0.90152 0.19895 0.19452 0.17872 1.17418 0.81432 0.72284 0.71584 0.93859 0.92656 0.87402 0.24294 0.20723 0.13510 1.17437 0.81416 0.72002 0.84020 0.73732 0.96996 0.91054 0.10773 0.29784 0.17256 0.50668 0.24129 0.50560 0.25370 0.50993 0.25281 0.51027 0.27167 0.50835 0.24418 0.50963 0.26368 0.51144 0.25154 0.50766 0.23301 0.51141 0.19819 0.50354 0.17644 -0.8259 3.8609 0.2927 3.9591 -74.3722 -66.1358 -63.8349 -3.7396 -1.2336 0.6033 -6.2579 1.9785 4.2794 -3.7396 -1.2336 0.6033 -136.8500 8.7997 0.7291 -31.8270 9.7809 2.9437 -33.0310 4.1939 -1.5515 1.9113 -1819.4550 -437.9501 -318.8289 43.9926 -65.9984 51.0731 14.1437 -27.8354 15.2890 -382.1432 -353.9160 -131.4998 1.5495 -10.3406 13.5567 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 185.9629999999999 AuxInfo=1/0/N:7,8,6,9,5,1,4,2,3/E:(1,2)(8,9)/CRV:8.1,9.1/rA:19BrO1O1NCCCCCHHHHHHHHHH/rB:;;s2s3;s4;s5;s5;s5;s1s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.759243 0.000000 4.926506 2.272801 0.000000 4.942151 1.283292 1.289120 0.000000 4.404655 2.462195 2.449836 1.575283 0.000000 2.920377 3.321203 3.085793 2.507588 1.567154 0.000000 5.427171 2.720264 3.703163 2.525150 1.538765 2.537889 0.000000 4.972577 3.597879 2.830930 2.517171 1.542337 2.597039 2.550828 0.000000 2.033965 4.140326 3.042261 3.109238 2.625800 1.532750 3.944756 3.085863 0.000000 3.054173 3.107478 3.406147 2.683748 2.189244 1.105740 2.758961 3.531190 2.171151 0.000000 3.035172 4.204091 4.098128 3.453584 2.155266 1.106025 2.679314 2.882817 2.165439 1.775753 0.000000 6.427775 2.731100 3.893126 2.748672 2.192581 3.508613 1.102907 2.823871 4.796102 3.739452 3.730344 0.000000 5.514005 3.815733 4.556921 3.486034 2.161019 2.823242 1.104373 2.761597 4.226176 3.199602 2.510449 1.790381 0.000000 5.443865 2.605149 4.069262 2.807731 2.200270 2.734151 1.101542 3.518029 4.215786 2.497229 2.932140 1.783519 1.793923 0.000000 4.903276 4.511224 3.842848 3.479728 2.170256 2.788246 2.868042 1.104349 3.289081 3.815299 2.641962 3.291630 2.635389 3.850252 0.000000 6.061711 3.705901 3.205872 2.840313 2.189828 3.549115 2.724399 1.103812 4.145045 4.361451 3.824529 2.547829 2.983797 3.767812 1.787735 0.000000 4.789392 3.927993 2.473502 2.693029 2.202835 2.921589 3.509807 1.100777 2.843164 3.879554 3.385390 3.782128 3.811277 4.370818 1.795206 1.785559 0.000000 2.541501 4.786995 3.372075 3.606414 2.946500 2.212822 4.321570 2.826290 1.099127 3.111029 2.538545 5.086135 4.449720 4.821305 2.847018 3.898164 2.383204 0.000000 2.549730 3.851861 2.474874 2.873119 2.979759 2.214318 4.381209 3.502203 1.098093 2.545496 3.107331 5.103435 4.886407 4.573913 3.981195 4.443317 3.059420 1.804995 0.000000 2.0647080 0.4560022 0.4361446 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= 19 MxSgA2= 19. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F 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= 2701 NPrTT= 13245 LenC2= 2662 LenP2D= 9719. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 111 RedAO= T EigKep= 3.92D-03 NBF= 111 NBsUse= 111 1.00D-06 EigRej= -1.00D+00 NBFU= 111 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= 19 MxSgA2= 19. 1 Closed 1 1 1 -414.199625299403 -414.319400598961 -0.119775299558 -414.500017434670 -0.180616835709 -414.510954197988 -0.010936763318 -414.512220439766 -0.001266241778 -414.515343310634 -0.003122870867 -414.516053351510 -0.000710040876 -414.516063605997 -0.000010254488 -414.516064051681 -0.000000445683 -414.516064094243 -0.000000042563 -414.516064097209 -0.000000002966 -414.516064097428 -0.000000000219 -414.516064097426 0.000000000002 -414.516064097 13 4.043673219546e+02 -1.898032122268e+03 6.116138102549e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=20340872. IVT= 56883 IEndB= 56883 NGot= 939524096 MDV= 920144778 LenX= 920144778 LenY= 920132016 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= 6216 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -3.24931154e-01 1.51901058e+00 1.15138303e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.016638900 -0.001553798 -0.004771744 -0.054568502 -0.027857326 -0.071408467 0.024470090 -0.050168867 0.074372191 0.023091379 0.064142378 -0.003056367 -0.002681968 0.012440080 -0.003880189 0.004493832 0.002438474 -0.011120379 -0.006115094 -0.000061108 -0.009230227 0.000846187 0.000660536 0.013386362 -0.011067358 -0.007434025 0.014479452 -0.001344119 -0.000188194 0.004270747 -0.002754405 -0.002563349 0.003157588 -0.002513285 -0.000577314 0.002994293 0.004357538 0.003943540 0.002508260 0.002312466 -0.001244775 -0.000867825 0.002924266 0.003761664 -0.002544913 -0.004503476 -0.000010614 -0.002035447 0.000810891 -0.001167759 -0.000636467 0.001607274 0.000084750 -0.002647049 0.003995385 0.005355704 -0.002969819 0.074372191 0.020392307 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -414.530346521041 -414.530385394361 -0.000038873321 -414.530382636082 0.000002758280 -414.530385634546 -0.000002998464 -414.530385936010 -0.000000301464 -414.530386018679 -0.000000082669 -414.530386024697 -0.000000006018 -414.530386024839 -0.000000000142 -414.530386024843 -0.000000000005 -414.530386024846 -0.000000000003 -414.530386025 10 4.037845671862e+02 -1.879402505213e+03 6.027577276823e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=20339913. IVT= 56883 IEndB= 56883 NGot= 939524096 MDV= 920144778 LenX= 920144778 LenY= 920132016 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= 6216 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 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 -18.814883 -18.813163 -14.211919 -9.995851 -9.963328 -9.939685 -9.918380 -9.915236 -1.120480 -0.967048 -0.802113 -0.756942 -0.682666 -0.655032 -0.644869 -0.585201 -0.517786 -0.482048 -0.478652 -0.455690 -0.436141 -0.418416 -0.410020 -0.378982 -0.376568 -0.361301 -0.357829 -0.348465 -0.332071 -0.321834 -0.281892 -0.259456 -0.251090 -0.248378 -0.245902 -0.136122 -0.062777 0.022891 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-0.78127 -0.51146 -0.65221 -0.52197 -0.34928 -0.43723 0.09288 0.22401 0.53894 0.72786 -0.24598 -0.02965 -0.01900 -0.02664 -0.01072 0.66016 0.10772 0.24399 -0.73072 -1.00860 -0.47335 -0.84307 -0.12540 0.76555 -0.38367 -0.34333 -0.75916 -0.90841 -2.44049 -0.54649 1.03063 0.28176 0.24894 0.12251 0.24182 -0.10816 -0.08878 -0.12992 -0.04040 -0.04599 0.04505 -0.00226 0.02087 0.02817 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 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 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 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.21395 0.76830 0.97964 1.36234 1.31014 0.23020 0.56045 0.51736 0.02317 0.02749 0.02556 1.13277 0.85881 0.99292 0.93032 0.98569 1.28877 1.01106 0.30902 0.40651 0.27352 1.13276 0.85882 0.99004 0.93448 1.10970 1.19727 0.98084 0.38328 0.36901 0.25929 1.15979 0.83048 0.90909 0.61688 0.94192 1.00528 0.92808 0.23776 0.19109 0.08316 1.17455 0.81386 0.74879 0.48450 0.85837 0.72221 0.91554 0.01486 -0.00507 -0.02337 1.17430 0.81417 0.72678 0.63285 0.82901 0.93298 0.90102 0.03929 0.15625 0.13095 1.17422 0.81429 0.72525 0.70846 0.91785 0.90714 0.89666 0.19802 0.18401 0.17049 1.17421 0.81433 0.72348 0.71887 0.93651 0.91970 0.86861 0.23178 0.20030 0.13455 1.17445 0.81415 0.72596 0.83066 0.70849 0.97330 0.90388 0.12405 0.28713 0.17512 0.50937 0.23648 0.50799 0.25462 0.50786 0.25443 0.50738 0.28081 0.50799 0.24578 0.50705 0.27380 0.50898 0.25685 0.50725 0.23417 0.51230 0.19804 0.50802 0.17605 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Br O O N C C C C C H H H H H H H H H H -0.018605 -0.189396 -0.215501 0.096472 0.295750 -0.337602 -0.696398 -0.722326 -0.717163 0.254151 0.237389 0.237713 0.211810 0.246229 0.219143 0.234164 0.258583 0.289661 0.315926 0.00000 -3.15005132e-01 1.57370604e+00 1.22746892e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8007 4.0000 0.3120 4.0912 -75.1769 -66.2265 -64.2498 -4.4459 -0.7884 0.5364 -6.6259 2.3246 4.3013 -4.4459 -0.7884 0.5364 -141.2115 6.5590 1.5831 -31.4754 9.4121 3.5335 -32.8037 3.4691 -0.9627 1.4208 -1904.0905 -445.3212 -331.0640 31.0014 -57.7072 34.0466 13.7815 -19.8054 14.8926 -397.9724 -369.3360 -136.4948 0.6359 -7.4165 8.1575 0 -414.530386 3.044E-9 4.146E-5 -4.9261601,1.7282806,3.1978795,-3.305438,-0.586132,0.3987938 C01 [X(C5H10Br1N1O2)] -0.3150051 1.573706 0.1227469 @ -0.000021496 0.000004680 -0.000011488 -0.000063174 -0.000087172 -0.000061666 0.000019507 -0.000005316 0.000055943 -0.000066355 0.000063944 0.000050602 0.000054105 0.000007433 -0.000110139 -0.000034645 0.000002796 0.000083688 -0.000022812 0.000036886 -0.000015236 -0.000043422 -0.000036763 0.000030023 0.000144743 -0.000007803 -0.000082280 0.000002503 -0.000011271 -0.000008274 0.000005050 0.000026547 0.000003851 0.000021117 0.000013874 0.000002840 0.000003483 0.000003739 -0.000005256 -0.000014963 0.000006406 0.000025244 0.000018764 -0.000010850 0.000010428 0.000016113 0.000006681 -0.000008825 0.000049717 -0.000027927 0.000002482 -0.000035751 0.000003161 0.000024212 -0.000032485 0.000010957 0.000013853 185.9629999999999 AuxInfo=1/0/N:7,8,6,9,5,1,4,2,3/E:(1,2)(8,9)/CRV:8.1,9.1/rA:19BrO1O1NCCCCCHHHHHHHHHH/rB:;;s2s3;s4;s5;s5;s5;s1s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000272438 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C5H10BrNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 185.9629999999999 0 1 AuxInfo=1/0/N:7,8,6,9,5,1,4,2,3/E:(1,2)(8,9)/CRV:8.1,9.1/rA:19BrO1O1NCCCCCHHHHHHHHHH/rB:;;s2s3;s4;s5;s5;s5;s1s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16067.inp" -scrdir="/scratch/" chk=000272438-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 000272438 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 79 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000204 0.000063 0.036129 0.007767 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.908156e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 458.3298073281 111 251 111 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 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 0 185.9629999999999 AuxInfo=1/0/N:7,8,6,9,5,1,4,2,3/E:(1,2)(8,9)/CRV:8.1,9.1/rA:19BrO1O1NCCCCCHHHHHHHHHH/rB:;;s2s3;s4;s5;s5;s5;s1s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.759243 0.000000 4.926507 2.272801 0.000000 4.942152 1.283292 1.289120 0.000000 4.404655 2.462195 2.449837 1.575284 0.000000 2.920377 3.321203 3.085793 2.507588 1.567153 0.000000 5.427171 2.720264 3.703163 2.525149 1.538765 2.537889 0.000000 4.972577 3.597879 2.830929 2.517171 1.542337 2.597040 2.550828 0.000000 2.033966 4.140326 3.042260 3.109238 2.625800 1.532751 3.944756 3.085863 0.000000 3.054173 3.107478 3.406147 2.683748 2.189244 1.105740 2.758961 3.531190 2.171151 0.000000 3.035173 4.204091 4.098128 3.453584 2.155266 1.106025 2.679314 2.882818 2.165439 1.775753 0.000000 6.427775 2.731100 3.893126 2.748672 2.192581 3.508613 1.102906 2.823871 4.796102 3.739452 3.730344 0.000000 5.514005 3.815733 4.556921 3.486034 2.161019 2.823241 1.104374 2.761598 4.226176 3.199602 2.510449 1.790381 0.000000 5.443866 2.605148 4.069262 2.807731 2.200270 2.734151 1.101542 3.518029 4.215786 2.497230 2.932140 1.783519 1.793923 0.000000 4.903276 4.511224 3.842848 3.479729 2.170257 2.788246 2.868042 1.104349 3.289081 3.815300 2.641963 3.291630 2.635389 3.850253 0.000000 6.061711 3.705900 3.205871 2.840313 2.189828 3.549114 2.724398 1.103812 4.145045 4.361451 3.824529 2.547828 2.983797 3.767811 1.787735 0.000000 4.789393 3.927994 2.473502 2.693029 2.202836 2.921590 3.509807 1.100776 2.843164 3.879554 3.385391 3.782128 3.811277 4.370818 1.795205 1.785559 0.000000 2.541501 4.786995 3.372075 3.606414 2.946500 2.212822 4.321570 2.826290 1.099127 3.111029 2.538545 5.086134 4.449720 4.821305 2.847017 3.898164 2.383204 0.000000 2.549730 3.851861 2.474874 2.873119 2.979758 2.214318 4.381208 3.502203 1.098092 2.545495 3.107330 5.103434 4.886406 4.573912 3.981195 4.443317 3.059420 1.804995 0.000000 C5H10BrNO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 185.9629999999999 AuxInfo=1/0/N:7,8,6,9,5,1,4,2,3/E:(1,2)(8,9)/CRV:8.1,9.1/rA:19BrO1O1NCCCCCHHHHHHHHHH/rB:;;s2s3;s4;s5;s5;s5;s1s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; 2.0647079 0.4560022 0.4361446 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= 2701 NPrTT= 13245 LenC2= 2662 LenP2D= 9719. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 111 RedAO= T EigKep= 3.92D-03 NBF= 111 NBsUse= 111 1.00D-06 EigRej= -1.00D+00 NBFU= 111 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= 19 MxSgA2= 19. 1 Closed 1 1 1 -414.197356853116 -414.319220485496 -0.121863632381 -414.499383404462 -0.180162918965 -414.506924752310 -0.007541347849 -414.504501993637 0.002422758673 -414.524415000853 -0.019913007216 -414.530331337773 -0.005916336920 -414.530370852082 -0.000039514309 -414.530373613295 -0.000002761213 -414.530373848109 -0.000000234814 -414.530373854342 -0.000000006233 -414.530373854921 -0.000000000579 -414.530373854980 -0.000000000060 -414.530373854973 0.000000000007 -414.530373855 14 4.037846769055e+02 -1.879402608694e+03 6.027577506051e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=20340097. IVT= 57067 IEndB= 57067 NGot= 939524096 MDV= 920144594 LenX= 920144594 LenY= 920131832 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= 6216 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= 939523791 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=20335843. 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= 6216 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. 59 vectors produced by pass 0 Test12= 4.43D-15 1.67D-09 XBig12= 1.45D+02 6.82D+00. AX will form 59 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 4.43D-15 1.67D-09 XBig12= 1.06D+02 3.16D+00. 57 vectors produced by pass 2 Test12= 4.43D-15 1.67D-09 XBig12= 1.77D-01 7.23D-02. 57 vectors produced by pass 3 Test12= 4.43D-15 1.67D-09 XBig12= 6.57D-05 1.01D-03. 32 vectors produced by pass 4 Test12= 4.43D-15 1.67D-09 XBig12= 5.57D-09 7.56D-06. 3 vectors produced by pass 5 Test12= 4.43D-15 1.67D-09 XBig12= 2.72D-13 7.33D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 265 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 83.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 108.562 -0.685 69.800 1.097 -3.135 73.529 175.618 0.169 119.557 22.232 -19.514 162.474 (Enter /mnt/data/applications/G09/g09/l716.exe) PT509.300S 2018-03-14T14:57:47.000+01:00 -18.81488 -18.81316 -14.21191 -9.99584 -9.96333 -9.93969 -9.91837 -9.91523 -1.12048 -0.96705 -0.80211 -0.75694 -0.68267 -0.65503 -0.64487 -0.58520 -0.51778 -0.48205 -0.47865 -0.45569 -0.43614 -0.41842 -0.41002 -0.37898 -0.37657 -0.36130 -0.35783 -0.34847 -0.33207 -0.32184 -0.28189 -0.25945 -0.25109 -0.24838 -0.24590 -0.13612 -0.06277 0.02289 0.03222 0.03707 0.04831 0.07512 0.08887 0.09239 0.11161 0.11315 0.12913 0.13813 0.14090 0.14523 0.15907 0.16908 0.17334 0.19160 0.20276 0.20591 0.22097 0.23185 0.24223 0.26685 0.30176 0.31236 0.31930 0.33277 0.33512 0.36104 0.36712 0.39871 0.40014 0.43307 0.44510 0.46259 0.46977 0.48396 0.53150 0.54048 0.57743 0.60806 0.62696 0.69124 0.69447 0.73847 0.76736 0.80197 0.84925 0.87148 0.92496 0.93877 0.97838 1.03463 1.03910 1.06341 1.11371 1.12301 1.13335 1.16774 1.18311 1.26207 1.31487 1.34203 1.60995 1.69814 6.53215 22.43476 22.54487 22.60602 22.61486 22.62491 31.25922 41.44646 41.52880 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Br O O N C C C C C H H H H H H H H H H -0.018617 -0.189426 -0.215524 0.096469 0.296070 -0.337907 -0.696349 -0.722450 -0.717089 0.254200 0.237441 0.237696 0.211786 0.246215 0.219160 0.234169 0.258592 0.289649 0.315914 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 Br O O N C C C C C -0.018617 -0.189426 -0.215524 0.096469 0.296070 0.153734 -0.000652 -0.010529 -0.111526 0.00000 -4.02832772e-01 1.49704177e+00 4.32946305e-01 1.08561756e+02 -6.85300784e-01 6.97996906e+01 1.09747317e+00 -3.13460281e+00 7.35293571e+01 -7.9208 -0.0008 -0.0008 -0.0006 3.6395 7.3723 25.9067 64.0839 101.9509 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.8818 64.0381 101.9257 132.9326 169.0710 196.0773 242.0491 264.4409 282.1647 346.0399 357.4472 393.1082 509.1239 528.2058 621.6328 685.9251 758.1426 761.6244 816.2248 914.9847 942.4487 977.0895 1010.4376 1068.7341 1094.5049 1171.0972 1203.4606 1212.9421 1225.2323 1242.9521 1297.8000 1336.4130 1378.2570 1401.4111 1406.2879 1449.2987 1459.6112 1463.2630 1468.8424 1472.8861 1495.1474 3000.4722 3003.3339 3007.3570 3066.9511 3073.1076 3093.1156 3101.1460 3115.2074 3119.1835 3161.7277 12.6169 3.8824 2.7168 3.5894 4.3312 1.0605 1.1429 3.0597 3.0596 4.0610 3.3725 2.6677 4.8525 3.1467 5.9991 5.4466 2.8396 1.9170 2.6465 1.8279 1.4035 1.5006 1.3374 3.3641 1.2382 1.8859 1.7129 5.2928 3.4454 1.5489 1.1779 1.4497 1.6390 2.2268 1.4209 1.0739 1.0933 1.0723 1.0686 1.0518 1.0518 1.0364 1.0406 1.0556 1.1002 1.0595 1.1002 1.0994 1.1003 1.0995 1.1108 0.0050 0.0094 0.0166 0.0374 0.0729 0.0240 0.0395 0.1261 0.1435 0.2865 0.2539 0.2429 0.7411 0.5173 1.3659 1.5098 0.9616 0.6552 1.0388 0.9016 0.7345 0.8441 0.8045 2.2639 0.8739 1.5239 1.4616 4.5879 3.0474 1.4099 1.1689 1.5255 1.8344 2.5767 1.6557 1.3290 1.3723 1.3527 1.3584 1.3443 1.3853 5.4975 5.5302 5.6248 6.0974 5.8952 6.2018 6.2295 6.2914 6.3025 6.5426 0.3287 2.9356 2.6201 1.8464 0.5126 0.2774 0.4284 5.0439 2.0696 0.4405 6.4492 2.8174 3.6908 3.4044 30.2246 3.8155 6.1896 29.2926 1.2726 2.5366 1.9023 2.0067 0.7592 0.2213 1.8258 5.9608 11.9024 64.7408 25.0446 22.7040 1.6355 13.4611 132.8859 59.6301 21.8986 0.5250 2.5363 9.1741 9.3136 9.8536 29.9342 9.3435 8.1437 15.8168 4.4729 9.9733 8.9741 26.0132 14.4178 12.9203 5.3866 35 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.05 -0.04 -0.06 0.64 -0.11 -0.30 -0.29 0.09 0.26 0.10 0.01 0.02 -0.02 0.05 0.09 -0.02 0.13 0.08 -0.09 0.01 0.10 -0.03 0.01 0.09 -0.03 0.05 0.01 -0.03 0.22 0.05 -0.04 0.14 0.18 -0.08 -0.07 0.10 -0.17 0.03 0.12 -0.07 0.03 0.10 -0.09 0.04 0.09 -0.04 -0.06 0.10 0.01 0.04 0.08 0.03 0.01 0.02 -0.09 0.06 -0.02 0.03 0.06 0.03 -0.02 0.00 0.00 -0.20 0.02 0.10 -0.07 0.00 0.03 0.02 -0.03 -0.01 0.00 -0.10 -0.08 0.03 0.01 0.01 0.12 0.01 -0.01 -0.02 -0.26 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