Gaussian 09 GINC-KIMIK2070 CBGUSER 000224160 EM64L-G09RevD.01 2-Dec-2017 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 295.86979999999994 0 1 AuxInfo=1/0/N:11,12,7,8,9,10,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,9.1,10.1/rA:20BrBrOOO1O1CCC3C3CCHHHHHHHH/rB:;;;;;s1;s2s7;s3s5s7;s4s6s8;s3;s4;s7;s8;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26183.inp" -scrdir="/scratch/" chk=000224160.chk nprocshared=4 mem=3GB #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 000224160 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 79 79 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 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 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 3 4 4 5 6 7 7 7 8 8 11 11 11 12 12 12 7 8 9 11 10 12 9 10 8 9 13 10 14 15 16 17 18 19 20 1.9564 1.9603 1.3724 1.4558 1.3762 1.455 1.203 1.1993 1.5194 1.5227 1.1272 1.5247 1.1276 1.0957 1.0949 1.0948 1.0951 1.0949 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 1 1 1 8 8 9 2 2 2 7 7 10 3 3 5 4 4 6 3 3 3 15 15 16 4 4 4 18 18 19 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 12 8 9 13 9 13 13 7 10 14 10 14 14 5 7 7 6 8 8 15 16 17 16 17 17 18 19 20 19 20 20 116.7009 116.5717 113.6863 106.3942 105.2595 111.6779 110.1122 109.4225 111.0246 106.8853 105.602 114.436 109.5106 108.9797 123.4726 106.8515 129.6695 123.6054 105.7972 130.5682 102.3859 110.2112 108.7776 112.1494 111.9383 111.0092 102.4938 110.1576 108.6553 112.1176 111.9895 111.0538 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 9 9 9 12 12 10 10 10 1 1 1 9 9 9 13 13 13 1 1 8 8 13 13 2 2 7 7 14 14 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 11 11 11 10 10 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 5 7 15 16 17 6 8 18 19 20 2 10 14 2 10 14 2 10 14 3 5 3 5 3 5 4 6 4 6 4 6 -4.3549 176.4817 170.3936 50.9094 -71.0073 -3.2799 178.5016 170.0238 50.5423 -71.3172 69.7652 -51.328 -174.0112 -169.8342 69.0726 -53.6106 -48.0556 -169.1488 68.1681 -93.337 87.5697 142.0819 -37.0114 19.9063 -159.187 105.7679 -72.2787 -130.8825 51.0708 -7.9121 174.0413 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 92 120 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 20 20 20 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= 3741 NPrTT= 18391 LenC2= 3549 LenP2D= 12275. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 138 RedAO= T EigKep= 4.31D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00091 0.00457 0.00553 0.00916 0.00965 0.02002 0.02059 0.03935 0.04277 0.04500 0.04812 0.05428 0.06115 0.10203 0.10211 0.10488 0.10597 0.10687 0.11137 0.14097 0.15400 0.15973 0.15999 0.16004 0.16034 0.16038 0.17107 0.18204 0.19587 0.22108 0.23157 0.24257 0.24699 0.25033 0.25057 0.25923 0.26559 0.29503 0.30255 0.30853 0.31360 0.33576 0.34149 0.34217 0.34239 0.34244 0.34258 0.34267 0.36791 0.37547 0.44678 0.50031 0.88418 1.04335 RFO step: Lambda=-1.51546280D-07. 1 2 3 0.00175367 0.00000331 0.00000000 0.00000322 0.00000035 0.00000035 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 A31 A32 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 3.83624 3.83327 2.61548 2.80991 2.63253 2.80378 2.36613 2.35218 2.89395 2.89167 2.07945 2.89489 2.08375 2.07490 2.08344 2.08349 2.07566 2.08418 2.08346 2.01998 2.01203 2.00428 1.87548 1.79716 1.93259 1.92745 1.92160 1.92942 1.89044 1.80315 2.04539 1.89349 1.88606 2.17249 1.92478 2.18567 2.17085 1.88361 2.22837 1.82543 1.92230 1.91440 1.94561 1.94218 1.91237 1.82835 1.92121 1.91481 1.94411 1.94276 1.91121 -0.07629 3.08813 3.11388 1.02135 -1.08480 -0.03165 3.13646 3.11829 1.02641 -1.07788 1.10916 -1.06796 3.07476 -3.04627 1.05980 -1.08067 -0.91319 -3.09031 1.05241 -1.39925 1.76539 2.68233 -0.43623 0.54583 -2.57272 1.71613 -1.39781 -2.37052 0.79873 -0.22623 2.94301 -0.00001 0.00004 0.00013 0.00002 0.00014 0.00001 -0.00002 0.00001 -0.00001 -0.00003 0.00001 -0.00008 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00002 0.00004 -0.00001 -0.00002 0.00001 0.00002 -0.00003 -0.00005 0.00001 0.00003 -0.00003 -0.00002 0.00006 -0.00003 0.00002 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00002 -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 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00031 0.00044 0.00032 -0.00015 0.00044 -0.00019 0.00000 0.00001 -0.00008 -0.00023 0.00005 -0.00048 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00022 -0.00015 -0.00012 0.00032 0.00014 0.00012 -0.00010 -0.00037 0.00017 -0.00013 -0.00056 -0.00001 0.00024 0.00023 -0.00017 -0.00012 0.00028 -0.00018 -0.00001 0.00020 -0.00016 0.00000 0.00010 -0.00005 0.00017 -0.00006 -0.00005 0.00005 -0.00010 0.00003 0.00012 -0.00005 0.00011 0.00019 0.00280 0.00295 0.00296 -0.00011 -0.00046 0.00122 0.00119 0.00128 -0.00082 -0.00077 -0.00126 -0.00039 -0.00034 -0.00084 -0.00085 -0.00080 -0.00130 0.00090 0.00099 0.00076 0.00084 0.00106 0.00114 -0.00014 -0.00050 -0.00003 -0.00040 0.00046 0.00010 -0.00004 0.00003 0.00021 0.00009 0.00017 0.00009 -0.00007 -0.00002 0.00005 0.00006 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 0.00002 0.00009 0.00005 -0.00013 -0.00013 0.00017 0.00000 0.00005 0.00004 -0.00011 0.00008 -0.00006 -0.00010 0.00003 0.00017 -0.00010 -0.00009 0.00019 -0.00009 0.00007 0.00002 0.00024 -0.00005 0.00017 -0.00015 -0.00007 -0.00011 0.00014 0.00005 0.00023 -0.00013 -0.00017 -0.00010 -0.00009 -0.00006 0.00180 0.00187 0.00193 -0.00021 -0.00016 -0.00050 -0.00044 -0.00050 0.00016 0.00023 0.00004 -0.00011 -0.00004 -0.00022 -0.00002 0.00005 -0.00013 -0.00145 -0.00141 -0.00120 -0.00116 -0.00129 -0.00125 0.00062 0.00067 0.00046 0.00051 0.00057 0.00062 -0.00035 0.00046 0.00053 -0.00005 0.00061 -0.00010 -0.00007 -0.00001 -0.00003 -0.00017 0.00006 -0.00049 -0.00003 0.00001 0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00014 -0.00010 -0.00025 0.00020 0.00032 0.00012 -0.00005 -0.00033 0.00006 -0.00005 -0.00062 -0.00012 0.00027 0.00040 -0.00027 -0.00021 0.00048 -0.00027 0.00006 0.00022 0.00008 -0.00005 0.00027 -0.00021 0.00009 -0.00017 0.00009 0.00010 0.00012 -0.00011 -0.00004 -0.00015 0.00002 0.00013 0.00460 0.00482 0.00489 -0.00032 -0.00062 0.00072 0.00074 0.00079 -0.00066 -0.00054 -0.00122 -0.00049 -0.00038 -0.00105 -0.00087 -0.00075 -0.00143 -0.00055 -0.00042 -0.00044 -0.00032 -0.00023 -0.00011 0.00048 0.00017 0.00042 0.00012 0.00103 0.00072 3.83589 3.83373 2.61601 2.80986 2.63313 2.80368 2.36605 2.35217 2.89392 2.89150 2.07951 2.89440 2.08372 2.07491 2.08346 2.08347 2.07566 2.08419 2.08347 2.01984 2.01193 2.00403 1.87567 1.79748 1.93270 1.92740 1.92127 1.92948 1.89038 1.80252 2.04528 1.89376 1.88646 2.17222 1.92457 2.18614 2.17058 1.88367 2.22859 1.82551 1.92225 1.91467 1.94540 1.94227 1.91220 1.82844 1.92130 1.91494 1.94400 1.94271 1.91107 -0.07627 3.08826 3.11848 1.02618 -1.07991 -0.03197 3.13584 3.11901 1.02716 -1.07710 1.10850 -1.06850 3.07354 -3.04677 1.05942 -1.08172 -0.91406 -3.09106 1.05098 -1.39979 1.76496 2.68188 -0.43655 0.54560 -2.57283 1.71661 -1.39764 -2.37009 0.79885 -0.22520 2.94374 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000139 0.000028 0.008444 0.001754 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.135842e-07 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 3 4 4 5 6 7 7 7 8 8 11 11 11 12 12 12 7 8 9 11 10 12 9 10 8 9 13 10 14 15 16 17 18 19 20 2.0301 2.0285 1.3841 1.4869 1.3931 1.4837 1.2521 1.2447 1.5314 1.5302 1.1004 1.5319 1.1027 1.098 1.1025 1.1025 1.0984 1.1029 1.1025 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 9 10 1 1 1 8 8 9 2 2 2 7 7 10 3 3 5 4 4 6 3 3 3 15 15 16 4 4 4 18 18 19 3 4 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 12 8 9 13 9 13 13 7 10 14 10 14 14 5 7 7 6 8 8 15 16 17 16 17 17 18 19 20 19 20 20 115.7361 115.2806 114.8368 107.4569 102.9696 110.7292 110.4347 110.0994 110.5475 108.3141 103.3127 117.1923 108.4891 108.0631 124.4745 110.2819 125.2294 124.3808 107.9227 127.6765 104.5894 110.1396 109.6869 111.4751 111.2788 109.5708 104.7567 110.0772 109.7106 111.3892 111.3117 109.5045 -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 = 0.0|-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 11 11 9 9 9 12 12 10 10 10 1 1 1 9 9 9 13 13 13 1 1 8 8 13 13 2 2 7 7 14 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 9 9 11 11 11 10 10 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 5 7 15 16 17 6 8 18 19 20 2 10 14 2 10 14 2 10 14 3 5 3 5 3 5 4 6 4 6 4 -4.371 176.937 178.4124 58.5192 -62.1546 -1.8135 179.7059 178.6647 58.8092 -61.7581 63.5501 -61.1893 176.1709 -174.5385 60.7221 -61.9177 -52.3222 -177.0616 60.2986 -80.1709 101.1491 153.686 -24.9939 31.2739 -147.406 98.327 -80.0886 -135.8205 45.7638 -12.962 -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 0 295.86979999999994 AuxInfo=1/0/N:11,12,7,8,9,10,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,9.1,10.1/rA:20BrBrOOO1O1CCC3C3CCHHHHHHHH/rB:;;;;;s1;s2s7;s3s5s7;s4s6s8;s3;s4;s7;s8;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.652673 0.000000 3.413121 5.066083 0.000000 4.569245 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2.757104 5.800700 3.774687 4.915714 2.431849 5.454980 0.000000 5.839906 4.841212 6.332555 1.483698 4.200763 2.747862 4.916564 3.751779 4.968326 2.430507 6.950200 0.000000 2.516881 3.030010 2.482572 4.449757 3.288632 4.171813 1.100398 2.175505 2.170184 3.545136 3.953491 5.821170 0.000000 3.975652 2.522043 3.823816 2.334340 2.981586 3.321976 2.152241 1.102673 2.757227 2.147125 4.936488 3.812983 2.493961 0.000000 5.157010 7.302433 2.058902 7.029944 3.816955 6.753560 4.449309 5.712479 3.304993 6.404507 1.097992 8.007470 4.399386 5.720177 0.000000 5.334521 6.860305 2.134344 5.818755 2.696669 5.989350 4.141000 5.016559 2.714175 5.492838 1.102512 6.691337 4.346228 4.819263 1.818646 0.000000 4.604862 7.027750 2.128648 6.145692 2.791232 5.624653 4.115260 5.229528 2.733391 5.500463 1.102534 6.877669 4.513399 5.408696 1.816540 1.801517 0.000000 6.789321 5.441101 6.966763 2.058647 4.827983 3.810949 5.659137 4.422040 5.644783 3.309396 7.508677 1.098390 6.474626 4.231013 8.559540 7.106135 7.514073 0.000000 5.950043 4.815170 6.984351 2.131018 4.960118 2.702562 5.323785 4.109603 5.601097 2.710385 7.711538 1.102902 6.234066 4.366324 8.753366 7.563367 7.589172 1.818368 0.000000 5.789201 5.483222 6.093619 2.126106 3.829588 2.758990 5.000638 4.112032 4.773808 2.726065 6.525630 1.102520 5.994615 4.257650 7.612765 6.276199 6.307053 1.817213 1.801089 0.000000 0.5383445 0.3767734 0.2873475 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= 136 136 136 136 136 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 3741 NPrTT= 18391 LenC2= 3543 LenP2D= 12204. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 138 RedAO= T EigKep= 4.26D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 136 136 136 136 136 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -560.176497589902 -560.035681714788 0.140815875113 -560.321920300287 -0.286238585498 -560.319465779219 0.002454521068 -560.380203931528 -0.060738152309 -560.416985043068 -0.036781111540 -560.417187514148 -0.000202471080 -560.417334967563 -0.000147453415 -560.417356239119 -0.000021271555 -560.417356913986 -0.000000674867 -560.417357000893 -0.000000086907 -560.417357008918 -0.000000008026 -560.417357010679 -0.000000001761 -560.417357010759 -0.000000000080 -560.417357010778 -0.000000000020 -560.417357010784 -0.000000000005 -560.417357011 16 5.409847918438e+02 -2.667523381953e+03 8.840341540783e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418554. IVT= 77378 IEndB= 77378 NGot= 402653184 MDV= 356577371 LenX= 356577371 LenY= 356557886 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 9.58004275e-01 -6.69885164e-01 -8.50665739e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 35 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.000525145 0.016768056 0.018180751 -0.015732268 0.012893313 -0.007729082 -0.001215707 0.015611477 -0.007651737 0.003721555 -0.004515056 -0.016513344 -0.001074007 -0.067023174 0.029041513 -0.015257636 0.017588860 0.067038039 0.002205464 0.006593996 -0.023704869 0.011391407 -0.011627283 -0.006291986 -0.006135540 0.056367202 -0.026129373 0.013612707 -0.016626850 -0.060180392 0.005897650 0.004141534 -0.003801944 -0.001368407 -0.006168050 -0.003550453 -0.001380858 -0.012448667 0.011106600 -0.003586894 0.007953473 0.013619700 0.006511867 -0.002091537 0.000576929 0.002686644 -0.005019826 -0.000621052 0.004638548 -0.001949888 0.004171950 -0.001760990 -0.005901605 0.003217730 -0.003906311 -0.000964306 0.004238972 0.001277923 -0.003581669 0.004982049 0.067038039 0.019091924 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -560.433045115508 -560.433082127900 -0.000037012392 -560.433081909104 0.000000218796 -560.433082277286 -0.000000368182 -560.433082353376 -0.000000076090 -560.433082369950 -0.000000016574 -560.433082370225 -0.000000000275 -560.433082370224 0.000000000001 -560.433082370231 -0.000000000007 -560.433082370 9 5.402729204392e+02 -2.647788357123e+03 8.746932625021e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418554. IVT= 77378 IEndB= 77378 NGot= 402653184 MDV= 356577371 LenX= 356577371 LenY= 356557886 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= 9591 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 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 -18.834732 -18.819721 -18.789891 -18.772998 -10.060567 -10.047063 -9.999322 -9.998155 -9.968744 -9.955856 -1.037915 -1.021634 -0.960205 -0.944959 -0.806398 -0.754949 -0.707858 -0.691902 -0.665248 -0.609072 -0.540085 -0.507727 -0.491504 -0.472188 -0.447698 -0.445504 -0.435394 -0.421061 -0.404069 -0.401996 -0.393889 -0.380167 -0.370462 -0.344927 -0.341665 -0.327292 -0.317693 -0.284132 -0.272733 -0.267103 -0.264379 -0.256643 -0.254874 -0.243938 -0.230430 -0.112243 -0.097621 -0.032395 -0.025117 0.018534 0.027638 0.028410 0.044114 0.046577 0.063613 0.068224 0.075796 0.100586 0.105148 0.114944 0.127100 0.139511 0.145849 0.156402 0.162288 0.168414 0.169990 0.179034 0.197796 0.209476 0.222504 0.230694 0.240906 0.245471 0.259762 0.272561 0.294182 0.301505 0.326440 0.343275 0.363698 0.365916 0.377660 0.385403 0.404628 0.416469 0.425547 0.430035 0.450276 0.457912 0.467815 0.480557 0.486924 0.500034 0.530829 0.542381 0.563435 0.642055 0.667200 0.674812 0.718589 0.731299 0.775092 0.779429 0.816293 0.821724 0.836150 0.844134 0.900182 0.910195 0.958369 0.972816 0.999902 1.021080 1.035739 1.046303 1.056113 1.062879 1.099663 1.142684 1.244739 1.256244 1.628698 1.668246 1.689449 1.726502 6.743023 7.003994 22.333587 22.409033 22.488347 22.497900 22.542150 22.594772 41.474343 41.495817 41.512039 41.544670 29.115794 29.115891 29.116878 29.116525 15.957254 15.957379 15.957911 15.957786 15.958364 15.958452 2.489675 2.495389 2.821025 2.828129 1.134067 0.758504 1.036291 1.517915 1.562066 1.566751 1.776498 1.818323 1.418360 1.274683 1.531515 1.452269 1.532372 1.761038 1.799339 1.462697 1.405041 1.489906 1.368395 1.425204 1.469185 2.031324 2.136601 2.234928 1.476817 1.800791 1.406038 1.106495 1.402060 1.253291 1.881242 1.689663 1.824484 1.923523 2.092017 1.335205 0.622342 1.098283 1.188084 1.163959 0.526056 0.398429 0.431873 1.332578 1.176102 1.285798 1.509309 1.896180 1.838442 1.186853 1.293477 1.334458 1.222172 1.354564 1.840067 1.907767 1.433248 1.586564 1.306861 1.374397 1.654828 1.677140 1.958345 1.908728 1.494904 2.068997 1.793419 1.744393 1.942542 1.974657 1.223203 1.666598 1.239849 1.684670 1.257295 1.515385 1.519726 1.468220 2.676930 3.001505 1.490913 2.390070 1.788354 2.540732 2.439600 2.518594 2.765547 2.600028 2.632927 2.625276 2.684131 2.786126 2.891520 2.745518 2.949372 2.630182 2.809714 2.923586 2.894076 2.691396 2.604500 2.509481 2.785724 2.694934 2.677505 2.873333 2.860615 2.910098 5.068875 5.261416 5.231770 5.395136 3.227025 3.290269 57.390991 57.400507 57.390712 57.391032 57.392015 57.373128 105.849570 105.847706 105.842079 105.840394 5.402729204392D+02 PT1283.500S Sat Dec 2 16:19:56 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Br Br O O O O C C C C C C H H H H H H H H 0.118748 0.107971 -0.243029 -0.252916 -0.174437 -0.151804 -0.583157 -0.636151 0.311961 0.351534 -0.503196 -0.503962 0.356211 0.340210 0.239357 0.245594 0.247736 0.234763 0.245444 0.249120 0.00000 -10.04706 -9.99932 -9.99816 -9.96874 -9.95586 -1.03791 -1.02163 -0.96020 -0.94496 -0.80640 -0.75495 -0.70786 -0.69190 -0.66525 -0.60907 -0.54008 -0.50773 -0.49150 -0.47219 -0.44770 -0.44550 -0.43539 -0.42106 -0.40407 -0.40200 -0.39389 -0.38017 -0.37046 -0.34493 -0.34166 -0.32729 -0.31769 -0.28413 -0.27273 -0.26710 -0.26438 -0.25664 -0.25487 -0.24394 -0.23043 -0.11224 -0.09762 -0.03239 -0.02512 0.01853 0.02764 0.02841 0.04411 0.04658 0.06361 0.06822 0.07580 0.10059 0.10515 0.11494 0.12710 0.13951 0.14585 0.15640 0.16229 0.16841 0.16999 0.17903 0.19780 0.20948 0.22250 0.23069 0.24091 0.24547 0.25976 0.27256 0.29418 0.30150 0.32644 0.34328 0.36370 0.36592 0.37766 0.38540 0.40463 0.41647 0.42555 0.43003 0.45028 0.45791 0.46782 0.48056 0.48692 0.50003 0.53083 0.54238 0.56343 0.64206 0.66720 0.67481 0.71859 0.73130 0.77509 0.77943 0.81629 0.82172 0.83615 0.84413 0.90018 0.91020 0.95837 0.97282 0.99990 1.02108 1.03574 1.04630 1.05611 1.06288 1.09966 1.14268 1.24474 1.25624 1.62870 1.66825 1.68945 1.72650 6.74302 7.00399 22.33359 22.40903 22.48835 22.49790 22.54215 22.59477 41.47434 41.49582 41.51204 41.54467 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 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-0.01356 0.05880 -0.01265 0.03499 -0.05451 -0.01994 0.06258 -0.03118 0.05424 -0.04881 0.02622 -0.09481 -0.01933 0.05442 -0.09214 0.06803 0.01046 0.01763 0.00964 0.00106 -0.03729 0.06053 0.01259 0.09608 0.06694 -0.12489 -0.22315 -0.07601 -0.11009 0.12577 -0.28901 -0.12686 0.18435 -1.01152 -0.47528 -0.22267 0.07032 -0.04445 -0.17562 0.57847 0.48778 1.55896 -0.51720 0.47765 -0.59315 0.11234 -0.02348 -0.37791 -0.17274 0.29243 -0.19748 0.18867 0.15348 -0.10080 0.03540 0.08747 0.04508 0.13714 0.02701 0.13218 -0.01044 0.18543 -0.12027 -0.15342 -0.07497 0.01935 0.05264 0.11434 -0.17750 0.34228 -0.03748 -0.12366 0.09615 0.36465 -0.45393 -0.06211 0.25979 0.30362 -0.20120 -0.21367 -0.88759 0.60678 -0.73024 0.79030 -0.27831 0.11765 -0.17253 -0.09855 -0.50549 -0.31675 1.73524 -0.68558 -0.14956 -1.17812 0.00264 -0.00295 -0.11116 -0.03205 0.21369 0.50722 0.21686 -0.03536 -0.08783 0.00592 0.01350 -0.00217 -0.17872 -0.00636 0.00303 -0.00533 0.06069 -0.00252 0.00009 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 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 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 20 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 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|20 H 1S|2S 1.21728 0.77386 1.37360 1.19641 1.06448 0.52721 0.40118 0.28003 0.02919 0.02783 0.02134 1.21655 0.77160 1.06035 1.22254 1.35579 0.29238 0.41225 0.52009 0.01938 0.02586 0.02460 1.13241 0.85926 0.95451 0.89155 0.97215 1.20037 1.23993 0.14337 0.39697 0.45379 1.13242 0.85925 0.95463 0.89258 1.23368 0.99447 1.18159 0.44862 0.16987 0.39351 1.13255 0.85912 0.97906 0.86043 1.30731 1.04564 1.01681 0.44381 0.21595 0.35417 1.13256 0.85910 0.98128 0.85523 1.03027 1.28357 1.05632 0.36885 0.42791 0.19455 1.17447 0.81397 0.71946 0.80866 0.86044 0.86986 0.83003 0.09366 0.17192 0.18968 1.17447 0.81398 0.72067 0.81955 0.77571 0.84795 0.93410 0.12084 0.13590 0.24765 1.17463 0.81403 0.80607 0.21408 0.85007 0.84612 0.74393 0.01667 0.04656 0.15701 1.17463 0.81401 0.80533 0.20667 0.74930 0.81621 0.87170 0.15933 0.01012 0.02242 1.17437 0.81431 0.75298 0.68008 0.71621 0.93093 0.98102 0.08792 0.16392 0.19747 1.17437 0.81433 0.75259 0.67603 0.96261 0.78729 0.87933 0.19024 0.12081 0.14237 0.50370 0.14706 0.50250 0.16012 0.51213 0.24535 0.50901 0.24369 0.50894 0.23863 0.51285 0.25102 0.50903 0.24435 0.50880 0.23856 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Br Br O O O O C C C C C C H H H H H H H H 0.087593 0.078604 -0.244305 -0.260633 -0.214858 -0.189637 -0.532145 -0.590815 0.330820 0.370291 -0.499218 -0.499975 0.349240 0.337385 0.242522 0.247297 0.252433 0.236136 0.246619 0.252646 0.00000 1.02407246e+00 -7.30739534e-01 -8.82198703e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6029 -1.8574 -2.2423 3.9055 -74.7792 -84.1022 -90.4138 5.9321 -2.2274 -2.3535 8.3192 -1.0038 -7.3154 5.9321 -2.2274 -2.3535 106.3964 -113.9020 15.5513 -14.2393 -31.7933 3.1563 22.8747 -21.5320 18.1719 6.7341 -1784.9175 -1333.0562 -529.9499 -103.6117 -55.9241 -70.4178 25.1162 -7.9299 55.4604 -565.3578 -448.9204 -308.7509 -4.1127 -17.3414 -48.0770 0 -560.4330824 7.333E-9 5.039E-5 6.1851396,-0.7463191,-5.4388205,4.4103355,-1.6559962,-1.7497859 C01 [X(C6H8Br2O4)] 1.0240725 -0.7307395 -0.8821987 @ -0.000013276 -0.000013856 -0.000014163 -0.000027141 0.000012523 -0.000028400 0.000087662 0.000053059 -0.000085564 -0.000030641 -0.000123369 -0.000046482 0.000037837 0.000019435 -0.000012116 -0.000015228 -0.000004083 0.000012976 0.000039014 -0.000013645 0.000003121 0.000021633 -0.000087974 0.000075249 -0.000173059 -0.000061308 0.000097546 0.000070719 0.000204036 -0.000018819 0.000001113 0.000017217 0.000031232 0.000002694 0.000012346 -0.000005197 0.000013499 -0.000014955 -0.000027819 -0.000029472 0.000027581 -0.000019899 0.000007431 -0.000005623 0.000002107 0.000008693 0.000001794 0.000000299 -0.000000061 -0.000014907 -0.000006151 -0.000001053 -0.000004454 0.000017411 0.000003522 -0.000003250 0.000010830 -0.000003884 -0.000000568 0.000013839 295.86979999999994 AuxInfo=1/0/N:11,12,7,8,9,10,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,9.1,10.1/rA:20BrBrOOO1O1CCC3C3CCHHHHHHHH/rB:;;;;;s1;s2s7;s3s5s7;s4s6s8;s3;s4;s7;s8;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000224160 EM64L-G09RevD.01 2-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C6H8Br2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 295.86979999999994 0 1 AuxInfo=1/0/N:11,12,7,8,9,10,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,9.1,10.1/rA:20BrBrOOO1O1CCC3C3CCHHHHHHHH/rB:;;;;;s1;s2s7;s3s5s7;s4s6s8;s3;s4;s7;s8;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30920.inp" -scrdir="/scratch/" chk=000224160-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 000224160 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 79 79 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 0 0 0 0 0 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 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| 0.000179 0.000051 0.072788 0.018748 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.921388e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 672.3890430657 138 310 138 45 45 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 295.86979999999994 AuxInfo=1/0/N:11,12,7,8,9,10,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,9.1,10.1/rA:20BrBrOOO1O1CCC3C3CCHHHHHHHH/rB:;;;;;s1;s2s7;s3s5s7;s4s6s8;s3;s4;s7;s8;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.670179 0.000000 3.381756 5.271100 0.000000 4.862048 3.599205 5.228333 0.000000 3.708141 4.879667 2.333501 3.362203 0.000000 3.305782 3.551238 4.889397 2.334163 3.327962 0.000000 2.030050 2.939486 2.392785 3.644159 2.473812 3.147822 0.000000 3.012969 2.028478 3.685536 2.366610 2.872533 2.495385 1.531415 0.000000 2.885550 4.338692 1.384055 3.876523 1.252100 3.584681 1.530205 2.519056 0.000000 3.513288 2.900749 4.472756 1.393074 2.893531 1.244720 2.614594 1.531908 3.112471 0.000000 4.625232 6.658747 1.486941 6.034815 2.757104 5.800700 3.774686 4.915714 2.431849 5.454981 0.000000 5.839906 4.841212 6.332556 1.483698 4.200763 2.747862 4.916564 3.751779 4.968326 2.430506 6.950201 0.000000 2.516881 3.030011 2.482572 4.449757 3.288632 4.171813 1.100397 2.175505 2.170183 3.545136 3.953490 5.821170 0.000000 3.975652 2.522044 3.823816 2.334340 2.981586 3.321976 2.152241 1.102673 2.757226 2.147125 4.936487 3.812983 2.493961 0.000000 5.157010 7.302433 2.058902 7.029944 3.816954 6.753560 4.449308 5.712479 3.304993 6.404507 1.097992 8.007470 4.399385 5.720176 0.000000 5.334521 6.860306 2.134344 5.818756 2.696669 5.989350 4.141000 5.016559 2.714175 5.492838 1.102512 6.691337 4.346228 4.819263 1.818646 0.000000 4.604862 7.027750 2.128648 6.145693 2.791232 5.624653 4.115260 5.229529 2.733391 5.500463 1.102534 6.877669 4.513398 5.408696 1.816539 1.801518 0.000000 6.789321 5.441101 6.966764 2.058647 4.827983 3.810948 5.659138 4.422039 5.644783 3.309396 7.508677 1.098390 6.474625 4.231013 8.559540 7.106135 7.514073 0.000000 5.950043 4.815170 6.984351 2.131018 4.960118 2.702562 5.323785 4.109603 5.601097 2.710384 7.711538 1.102901 6.234066 4.366324 8.753366 7.563367 7.589172 1.818368 0.000000 5.789201 5.483222 6.093620 2.126106 3.829588 2.758989 5.000639 4.112032 4.773808 2.726064 6.525630 1.102520 5.994614 4.257650 7.612764 6.276199 6.307053 1.817213 1.801089 0.000000 C6H8Br2O4 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 0 295.86979999999994 AuxInfo=1/0/N:11,12,7,8,9,10,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,9.1,10.1/rA:20BrBrOOO1O1CCC3C3CCHHHHHHHH/rB:;;;;;s1;s2s7;s3s5s7;s4s6s8;s3;s4;s7;s8;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;; 0.5383444 0.3767734 0.2873475 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= 3741 NPrTT= 18391 LenC2= 3543 LenP2D= 12204. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 138 RedAO= T EigKep= 4.26D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 136 136 136 136 136 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 1 1 -560.185359362987 -559.704776244255 0.480583118731 -560.117060397255 -0.412284153000 -560.382995538033 -0.265935140778 -560.385104022511 -0.002108484478 -560.430711393975 -0.045607371464 -560.432702366593 -0.001990972617 -560.433063153883 -0.000360787290 -560.433083292602 -0.000020138719 -560.433086954573 -0.000003661971 -560.433087271151 -0.000000316578 -560.433087305579 -0.000000034428 -560.433087306906 -0.000000001327 -560.433087306967 -0.000000000061 -560.433087306989 -0.000000000022 -560.433087306974 0.000000000016 -560.433087307 16 5.402729789772e+02 -2.647788715692e+03 8.746936063419e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418778. IVT= 77602 IEndB= 77602 NGot= 939524096 MDV= 893448059 LenX= 893448059 LenY= 893428574 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523754 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47347376. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 6.64D-15 1.59D-09 XBig12= 1.77D+02 5.64D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 6.64D-15 1.59D-09 XBig12= 1.07D+02 2.13D+00. 60 vectors produced by pass 2 Test12= 6.64D-15 1.59D-09 XBig12= 5.34D-01 7.76D-02. 60 vectors produced by pass 3 Test12= 6.64D-15 1.59D-09 XBig12= 2.57D-04 1.49D-03. 47 vectors produced by pass 4 Test12= 6.64D-15 1.59D-09 XBig12= 3.71D-08 2.35D-05. 6 vectors produced by pass 5 Test12= 6.64D-15 1.59D-09 XBig12= 3.76D-12 3.49D-07. 2 vectors produced by pass 6 Test12= 6.64D-15 1.59D-09 XBig12= 1.31D-15 8.18D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 295 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 108.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 116.696 -3.508 119.514 -0.782 -5.070 90.093 164.697 -2.985 213.160 -8.265 -20.090 175.865 (Enter /mnt/data/applications/G09/g09/l716.exe) PT717.600S Sat Dec 2 16:23:52 2017 -18.83473 -18.81972 -18.78990 -18.77300 -10.06056 -10.04706 -9.99932 -9.99815 -9.96875 -9.95586 -1.03791 -1.02163 -0.96020 -0.94496 -0.80639 -0.75494 -0.70785 -0.69190 -0.66524 -0.60907 -0.54008 -0.50772 -0.49150 -0.47218 -0.44769 -0.44550 -0.43539 -0.42106 -0.40407 -0.40199 -0.39389 -0.38017 -0.37046 -0.34492 -0.34166 -0.32729 -0.31769 -0.28413 -0.27272 -0.26710 -0.26437 -0.25663 -0.25487 -0.24392 -0.23042 -0.11224 -0.09761 -0.03239 -0.02511 0.01855 0.02768 0.02845 0.04414 0.04660 0.06363 0.06828 0.07578 0.10060 0.10515 0.11495 0.12711 0.13951 0.14586 0.15641 0.16229 0.16842 0.16999 0.17904 0.19780 0.20948 0.22252 0.23069 0.24091 0.24547 0.25976 0.27257 0.29420 0.30149 0.32644 0.34330 0.36370 0.36596 0.37768 0.38543 0.40464 0.41646 0.42555 0.43005 0.45028 0.45792 0.46790 0.48051 0.48693 0.50003 0.53087 0.54238 0.56342 0.64207 0.66722 0.67481 0.71859 0.73132 0.77509 0.77943 0.81632 0.82174 0.83616 0.84418 0.90020 0.91021 0.95839 0.97281 0.99990 1.02107 1.03574 1.04630 1.05612 1.06289 1.09967 1.14269 1.24475 1.25626 1.62870 1.66823 1.68945 1.72651 6.74303 7.00401 22.33359 22.40904 22.48835 22.49790 22.54216 22.59478 41.47434 41.49582 41.51204 41.54467 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Br Br O O O O C C C C C C H H H H H H H H 0.087618 0.078632 -0.244357 -0.260652 -0.214878 -0.189598 -0.532188 -0.590790 0.330958 0.370225 -0.499181 -0.500010 0.349217 0.337371 0.242509 0.247285 0.252419 0.236148 0.246617 0.252655 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Br Br O O O O C C C C C C 0.087618 0.078632 -0.244357 -0.260652 -0.214878 -0.189598 -0.182971 -0.253420 0.330958 0.370225 0.243032 0.235411 0.00000 -7.26616829e-01 9.08379565e-01 -1.00403185e+00 1.16696343e+02 -3.50848346e+00 1.19514392e+02 -7.81530554e-01 -5.06999487e+00 9.00926454e+01 -8.2905 -6.2652 -0.0005 -0.0005 0.0003 5.1626 19.7419 38.8008 59.6802 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 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|A|A|A 19.6368 38.7804 59.6732 76.8414 81.6965 90.8542 95.8576 111.2993 126.7062 182.8909 199.8569 214.0472 223.1967 235.7020 306.9895 326.2360 488.9862 545.6246 601.6324 665.2766 679.0386 734.9619 748.9482 838.7891 873.1306 923.8981 961.5771 1087.6540 1105.0196 1114.2034 1114.6471 1134.0857 1151.6549 1151.7043 1176.8277 1185.9379 1288.6287 1329.9849 1420.6174 1422.0012 1452.2718 1453.5419 1461.2593 1461.7438 1625.9031 1664.0644 3007.7689 3010.4725 3074.5933 3101.3181 3112.1214 3115.4830 3155.4085 3160.5690 5.2707 6.2827 4.2377 2.3443 1.3071 2.0556 4.0673 4.9877 6.1796 5.5009 5.6607 6.6252 6.9290 7.2769 5.9303 5.3051 6.6426 7.1462 6.7051 6.6951 7.7252 5.9543 6.4814 6.0314 5.9380 7.6730 5.6732 3.9863 2.3061 1.2675 1.2791 1.9633 1.4585 1.4421 1.4125 1.2960 2.0110 1.5247 1.1772 1.1874 1.0492 1.0496 1.0503 1.0503 9.2305 9.5851 1.0293 1.0294 1.0846 1.0864 1.1049 1.1051 1.1050 1.1052 0.0012 0.0056 0.0089 0.0082 0.0051 0.0100 0.0220 0.0364 0.0585 0.1084 0.1332 0.1788 0.2034 0.2382 0.3293 0.3327 0.9358 1.2535 1.4299 1.7459 2.0987 1.8950 2.1420 2.5002 2.6672 3.8589 3.0906 2.7785 1.6591 0.9271 0.9363 1.4877 1.1397 1.1270 1.1526 1.0739 1.9675 1.5891 1.3997 1.4147 1.3038 1.3066 1.3213 1.3222 14.3769 15.6382 5.4865 5.4968 6.0407 6.1567 6.3048 6.3199 6.4821 6.5044 1.8284 0.9870 1.8103 1.2081 0.4358 0.1901 0.0560 0.6077 0.2957 3.0363 3.2236 6.0532 1.7771 4.0531 30.8508 15.0845 30.7497 26.1811 24.9893 3.8355 5.0234 7.3100 8.4207 15.6318 11.9141 11.8549 21.5866 47.0330 215.8418 1.6344 4.4042 182.0368 15.9334 26.8638 49.6536 70.7060 105.2867 38.5044 16.8041 17.6106 15.6808 17.6242 9.5203 13.6558 203.4033 139.4182 26.5874 24.8508 5.1907 1.8642 20.3873 19.9917 14.6592 11.9792 35 35 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.02 0.03 -0.01 -0.05 -0.02 0.07 0.08 -0.14 -0.18 0.09 -0.02 -0.01 -0.04 0.22 0.22 -0.12 0.00 0.01 0.00 0.02 0.02 -0.03 0.00 0.03 0.01 0.05 0.04 -0.03 -0.01 0.07 0.08 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