Gaussian 09 GINC-KIMIK2023 CBGUSER 000147421 EM64L-G09RevD.01 20-Jul-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 295.86979999999994 0 1 AuxInfo=1/0/N:11,12,9,10,7,8,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:24BrBrOOOOCCCCCCHHHHHHHHHHHH/rB:;;;;;s3;s4s7;s5s7;s6s8;s1s9;s2s10;s7;s8;s9;s10;s11;s11;s12;s12;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-740.inp" -scrdir="/scratch/" chk=000147421.chk nprocshared=4 mem=7GB #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 000147421 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 79 79 16 16 16 16 12 12 12 12 12 12 1 1 1 1 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 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 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 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 R20 R21 R22 R23 1 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 11 12 7 21 8 22 9 23 10 24 8 9 13 10 14 11 15 12 16 17 18 19 20 1.9545 1.9565 1.4319 0.9725 1.4333 0.9724 1.4267 0.9724 1.4344 0.9725 1.5431 1.5417 1.0952 1.5391 1.0972 1.5261 1.0959 1.5233 1.0959 1.0929 1.0937 1.0918 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A34 A35 A36 A37 A38 A39 A40 7 8 9 10 3 3 3 8 8 9 4 4 4 7 7 10 5 5 5 7 7 11 6 6 6 8 8 12 1 1 1 9 9 17 2 2 2 10 10 19 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 21 22 23 24 8 9 13 9 13 13 7 10 14 10 14 14 7 11 15 11 15 15 8 12 16 12 16 16 9 17 18 17 18 18 10 19 20 19 20 20 107.5211 107.5285 107.4436 107.4647 108.0852 108.8548 104.7161 115.8898 109.3562 109.346 109.6956 108.1928 104.626 115.6401 108.9693 109.1469 109.4636 108.7039 107.5312 111.3405 109.3882 110.3288 106.4979 108.4319 107.7562 113.3616 110.1204 110.4335 109.9269 106.6689 104.7049 112.3406 112.5273 110.2316 109.8731 105.2721 105.2378 113.0763 112.4982 110.3375 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 21 21 21 22 22 22 23 23 23 24 24 24 3 3 3 9 9 9 13 13 13 3 3 3 8 8 8 13 13 13 4 4 4 7 7 7 14 14 14 5 5 5 7 7 7 15 15 15 6 6 6 8 8 8 16 16 16 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 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 10 10 10 10 10 10 10 10 10 7 7 7 8 8 8 9 9 9 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 9 13 7 10 14 7 11 15 8 12 16 4 10 14 4 10 14 4 10 14 5 11 15 5 11 15 5 11 15 6 12 16 6 12 16 6 12 16 1 17 18 1 17 18 1 17 18 2 19 20 2 19 20 2 19 20 -65.081 61.5672 178.4149 178.1338 -54.8937 61.3747 -179.9607 58.2273 -61.218 61.5267 -176.1546 -56.6083 -51.5897 -174.2496 62.4045 -174.0281 63.3119 -60.034 61.8612 -60.7988 175.8553 -65.2635 54.9501 177.1518 56.7673 176.9809 -60.8174 -179.1167 -58.9031 63.2985 52.6759 -66.4762 169.2425 176.1285 56.9764 -67.3049 -60.619 -179.7711 55.9476 -61.9495 179.4402 54.3253 177.3896 58.7793 -66.3356 55.7332 -62.8772 172.0079 64.6087 -178.1046 -52.2763 -177.3555 -60.0688 65.7595 -53.2445 64.0422 -170.1295 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 130 144 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 24 24 24 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= 4465 NPrTT= 21579 LenC2= 4329 LenP2D= 14871. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 146 RedAO= T EigKep= 1.98D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00190 0.00302 0.00384 0.00474 0.00579 0.00706 0.01121 0.01299 0.01538 0.03951 0.04128 0.04399 0.04595 0.04942 0.05147 0.05281 0.05386 0.05476 0.05606 0.05791 0.06358 0.07335 0.07617 0.07908 0.07993 0.14591 0.15497 0.15760 0.15778 0.15982 0.16014 0.16053 0.16136 0.16235 0.16584 0.17225 0.17855 0.18121 0.18630 0.19431 0.20183 0.22276 0.22374 0.23023 0.24187 0.28401 0.29410 0.30288 0.30613 0.31382 0.34014 0.34171 0.34248 0.34371 0.34456 0.34508 0.34684 0.34845 0.40173 0.40970 0.41792 0.43583 0.51297 0.52488 0.52897 0.53420 RFO step: Lambda=-3.99680303D-07. 1 2 3 0.00249090 0.00000500 0.00000000 0.00000483 0.00000027 0.00000027 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 A34 A35 A36 A37 A38 A39 A40 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 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 3.84776 3.85345 2.76710 1.87893 2.76339 1.87854 2.77826 1.87673 2.78342 1.87591 2.91894 2.93653 2.08616 2.94375 2.09789 2.89508 2.09685 2.89530 2.09252 2.07961 2.07642 2.07928 2.07767 1.86217 1.85478 1.90170 1.90301 1.93358 1.89952 1.82622 1.96704 1.90123 1.93122 1.85659 1.90184 1.93932 2.02842 1.89866 1.84014 1.81945 1.96440 1.92122 1.92071 1.94010 1.89771 1.78753 1.94233 1.91733 1.96241 1.91856 1.93094 1.92193 1.83112 1.84475 1.95898 1.95782 1.94138 1.92518 1.81614 1.84007 1.97716 1.95298 1.94233 -1.15161 1.02042 3.08526 3.13748 -0.94643 1.07368 2.92826 0.84717 -1.27282 -3.04361 -0.94316 1.20143 -1.20503 2.95777 0.88538 2.94507 0.82468 -1.24771 0.79470 -1.32568 2.88511 -1.09005 1.02045 3.12388 1.06211 -3.11058 -1.00715 -3.08751 -0.97701 1.12642 1.01090 -1.07556 3.04818 3.10710 1.02064 -1.13881 -1.07204 3.12469 0.96524 -1.04099 -3.07403 1.00829 -3.06207 1.18808 -1.01279 1.09233 -0.94071 -3.14157 1.06287 3.09057 -0.97966 3.05676 -1.19873 1.01423 -1.07388 0.95382 -3.11641 -0.00003 0.00010 -0.00004 0.00001 -0.00003 0.00000 -0.00006 0.00003 0.00011 0.00004 0.00008 0.00008 0.00003 0.00001 0.00003 0.00002 0.00006 0.00008 0.00002 0.00003 0.00004 0.00002 0.00001 0.00001 -0.00002 0.00002 0.00010 0.00004 0.00005 -0.00004 -0.00007 0.00003 -0.00001 -0.00003 0.00002 0.00001 0.00002 0.00001 -0.00002 -0.00003 0.00002 0.00003 0.00002 -0.00001 -0.00003 0.00013 -0.00009 0.00001 -0.00004 -0.00002 0.00002 0.00001 0.00002 0.00001 -0.00003 0.00000 0.00000 0.00003 -0.00003 -0.00001 0.00005 -0.00002 -0.00002 0.00006 0.00003 0.00003 -0.00003 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00002 0.00000 0.00001 -0.00002 -0.00004 -0.00003 0.00001 -0.00001 0.00000 -0.00003 -0.00001 -0.00004 0.00001 0.00003 -0.00001 -0.00001 0.00001 -0.00002 -0.00005 0.00000 0.00002 -0.00006 -0.00001 0.00001 -0.00006 -0.00001 0.00001 -0.00002 -0.00002 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00003 -0.00004 -0.00003 -0.00003 0.00004 0.00005 0.00004 0.00000 0.00001 0.00000 -0.00006 -0.00007 -0.00006 0.00002 -0.00010 -0.00002 -0.00003 0.00001 -0.00010 -0.00002 -0.00012 0.00009 0.00005 -0.00011 -0.00001 0.00002 0.00005 0.00007 0.00014 0.00002 0.00002 -0.00004 0.00003 0.00042 -0.00012 -0.00003 0.00016 0.00010 0.00017 0.00006 -0.00053 0.00037 -0.00013 0.00014 0.00006 0.00010 -0.00035 0.00013 -0.00007 0.00007 -0.00013 0.00021 0.00011 -0.00024 -0.00003 -0.00010 -0.00045 0.00017 0.00069 0.00007 -0.00034 -0.00006 0.00013 0.00001 0.00007 -0.00008 -0.00007 -0.00051 0.00030 0.00002 0.00029 0.00000 -0.00011 0.00335 0.00287 0.00283 0.00068 0.00038 0.00038 0.00086 0.00075 0.00072 -0.00356 -0.00303 -0.00366 0.00096 0.00100 0.00122 0.00104 0.00109 0.00131 0.00130 0.00135 0.00157 -0.00161 -0.00167 -0.00179 -0.00172 -0.00178 -0.00190 -0.00171 -0.00176 -0.00188 -0.00161 -0.00135 -0.00145 -0.00162 -0.00136 -0.00146 -0.00172 -0.00145 -0.00155 -0.00048 -0.00065 -0.00055 -0.00057 -0.00073 -0.00064 -0.00032 -0.00048 -0.00039 0.00143 0.00165 0.00174 0.00144 0.00166 0.00175 0.00177 0.00199 0.00208 -0.00014 0.00050 -0.00015 -0.00013 -0.00007 0.00004 -0.00016 0.00003 0.00020 0.00005 0.00026 0.00027 -0.00002 0.00008 0.00007 -0.00004 0.00012 0.00024 -0.00008 0.00005 0.00002 0.00006 -0.00001 0.00008 -0.00006 -0.00002 0.00029 0.00039 0.00047 -0.00068 0.00008 -0.00012 -0.00019 0.00004 0.00012 -0.00009 0.00017 -0.00016 -0.00009 0.00022 0.00016 0.00013 0.00003 -0.00020 -0.00032 0.00059 -0.00010 0.00004 -0.00028 -0.00023 0.00002 0.00005 0.00004 0.00018 -0.00018 0.00007 -0.00014 0.00017 -0.00032 -0.00013 0.00031 -0.00006 -0.00001 0.00418 0.00486 0.00451 0.00017 0.00047 0.00038 0.00001 -0.00024 -0.00004 0.00112 0.00108 0.00106 0.00080 0.00051 0.00063 -0.00014 -0.00044 -0.00031 0.00013 -0.00017 -0.00004 -0.00219 -0.00186 -0.00237 -0.00130 -0.00097 -0.00148 -0.00153 -0.00120 -0.00171 -0.00047 -0.00057 -0.00022 -0.00021 -0.00031 0.00004 -0.00038 -0.00047 -0.00013 -0.00033 -0.00030 -0.00003 -0.00071 -0.00068 -0.00041 -0.00028 -0.00025 0.00002 0.00063 0.00053 0.00072 0.00113 0.00103 0.00122 0.00064 0.00054 0.00073 -0.00020 0.00043 -0.00021 -0.00012 -0.00017 0.00001 -0.00019 0.00004 0.00009 0.00003 0.00014 0.00036 0.00002 -0.00003 0.00005 -0.00002 0.00016 0.00031 0.00006 0.00007 0.00004 0.00002 0.00002 0.00050 -0.00018 -0.00005 0.00046 0.00050 0.00063 -0.00062 -0.00045 0.00026 -0.00032 0.00018 0.00017 0.00000 -0.00018 -0.00003 -0.00016 0.00029 0.00003 0.00034 0.00014 -0.00044 -0.00034 0.00049 -0.00056 0.00020 0.00041 -0.00016 -0.00032 -0.00001 0.00017 0.00019 -0.00011 -0.00001 -0.00020 -0.00034 -0.00002 -0.00011 0.00060 -0.00006 -0.00012 0.00753 0.00773 0.00734 0.00084 0.00085 0.00077 0.00086 0.00050 0.00068 -0.00244 -0.00194 -0.00259 0.00176 0.00151 0.00185 0.00090 0.00065 0.00099 0.00143 0.00118 0.00153 -0.00380 -0.00352 -0.00415 -0.00302 -0.00274 -0.00337 -0.00324 -0.00296 -0.00359 -0.00209 -0.00192 -0.00167 -0.00184 -0.00167 -0.00142 -0.00210 -0.00193 -0.00168 -0.00081 -0.00095 -0.00058 -0.00128 -0.00141 -0.00105 -0.00060 -0.00073 -0.00037 0.00206 0.00219 0.00246 0.00257 0.00269 0.00297 0.00241 0.00254 0.00281 3.84757 3.85388 2.76689 1.87881 2.76322 1.87855 2.77807 1.87677 2.78351 1.87594 2.91908 2.93689 2.08619 2.94372 2.09795 2.89506 2.09701 2.89561 2.09258 2.07967 2.07646 2.07931 2.07769 1.86267 1.85460 1.90165 1.90346 1.93408 1.90015 1.82560 1.96659 1.90149 1.93090 1.85677 1.90201 1.93933 2.02824 1.89864 1.83998 1.81974 1.96444 1.92156 1.92085 1.93966 1.89737 1.78802 1.94177 1.91754 1.96282 1.91840 1.93062 1.92192 1.83129 1.84494 1.95887 1.95781 1.94118 1.92484 1.81612 1.83995 1.97776 1.95292 1.94220 -1.14407 1.02815 3.09259 3.13832 -0.94558 1.07445 2.92912 0.84768 -1.27214 -3.04605 -0.94510 1.19883 -1.20327 2.95928 0.88723 2.94597 0.82534 -1.24671 0.79614 -1.32450 2.88664 -1.09385 1.01692 3.11973 1.05909 -3.11333 -1.01052 -3.09075 -0.97997 1.12283 1.00882 -1.07748 3.04650 3.10526 1.01897 -1.14023 -1.07413 3.12276 0.96356 -1.04180 -3.07498 1.00771 -3.06334 1.18667 -1.01383 1.09174 -0.94144 3.14125 1.06494 3.09275 -0.97720 3.05933 -1.19604 1.01719 -1.07146 0.95635 -3.11360 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000127 0.000036 0.008662 0.002492 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.935172e-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 R20 R21 R22 R23 1 2 3 3 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 11 12 7 21 8 22 9 23 10 24 8 9 13 10 14 11 15 12 16 17 18 19 20 2.0361 2.0392 1.4643 0.9943 1.4623 0.9941 1.4702 0.9931 1.4729 0.9927 1.5446 1.5539 1.104 1.5578 1.1102 1.532 1.1096 1.5321 1.1073 1.1005 1.0988 1.1003 1.0995 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A34 A35 A36 A37 A38 A39 A40 7 8 9 10 3 3 3 8 8 9 4 4 4 7 7 10 5 5 5 7 7 11 6 6 6 8 8 12 1 1 1 9 9 17 2 2 2 10 10 19 3 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 21 22 23 24 8 9 13 9 13 13 7 10 14 10 14 14 7 11 15 11 15 15 8 12 16 12 16 16 9 17 18 17 18 18 10 19 20 19 20 20 106.6944 106.2709 108.9594 109.0344 110.7861 108.8345 104.6347 112.7032 108.9326 110.6507 106.3747 108.9673 111.115 116.2197 108.7855 105.4322 104.2469 112.552 110.0778 110.0488 111.1595 108.731 102.4178 111.2872 109.8551 112.4378 109.9254 110.6349 110.1187 104.9156 105.6963 112.2415 112.1747 111.2331 110.3047 104.0574 105.4281 113.283 111.8978 111.2871 -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 = -0.0001|-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 = 0.0001|-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 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 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 21 21 21 22 22 22 23 23 23 24 24 24 3 3 3 9 9 9 13 13 13 3 3 3 8 8 8 13 13 13 4 4 4 7 7 7 14 14 14 5 5 5 7 7 7 15 15 15 6 6 6 8 8 8 16 16 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 7 7 7 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 10 10 10 10 10 10 10 10 7 7 7 8 8 8 9 9 9 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 8 9 13 7 10 14 7 11 15 8 12 16 4 10 14 4 10 14 4 10 14 5 11 15 5 11 15 5 11 15 6 12 16 6 12 16 6 12 16 1 17 18 1 17 18 1 17 18 2 19 20 2 19 20 2 19 -65.9823 58.4659 176.7723 179.7642 -54.2263 61.5176 167.7768 48.5395 -72.9271 -174.3858 -54.039 68.8367 -69.0431 169.4678 50.7285 168.74 47.251 -71.4884 45.5332 -75.9559 165.3048 -62.4551 58.4674 178.9852 60.8542 -178.2233 -57.7055 -176.9011 -55.9786 64.5392 57.9205 -61.6249 174.6476 178.0237 58.4783 -65.2493 -61.4231 179.0315 55.304 -59.6443 -176.1289 57.7708 -175.4434 68.072 -58.0283 62.586 -53.8986 180.0011 60.8982 177.0766 -56.1304 175.1395 -68.6821 58.1109 -61.5286 54.6497 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 295.86979999999994 AuxInfo=1/0/N:11,12,9,10,7,8,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:24BrBrOOOOCCCCCCHHHHHHHHHHHH/rB:;;;;;s3;s4s7;s5s7;s6s8;s1s9;s2s10;s7;s8;s9;s10;s11;s11;s12;s12;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.257386 0.000000 4.704913 6.254446 0.000000 6.675890 4.790415 2.737739 0.000000 3.144606 6.038564 2.875737 4.254961 0.000000 7.201295 3.173273 4.782131 2.684368 4.742084 0.000000 4.276809 4.911055 1.431890 2.434339 2.424507 3.805079 0.000000 5.472670 4.290565 2.408965 1.433270 2.988405 2.383367 1.543055 0.000000 2.860497 5.249498 2.419509 3.841047 1.426717 4.529482 1.541712 2.614458 0.000000 5.878765 2.859114 3.818116 2.408474 3.711005 1.434408 2.608715 1.539150 3.229194 0.000000 1.954530 6.355086 2.863060 4.960740 2.400207 5.986104 2.533446 3.945416 1.526116 4.638761 0.000000 6.230653 1.956524 4.371946 3.000178 4.711013 2.399901 3.109882 2.559035 3.812760 1.523260 4.936828 0.000000 4.562228 4.616442 2.011565 2.698354 3.364652 4.119423 1.095158 2.168082 2.166773 2.865219 2.760810 2.787460 0.000000 5.591637 5.021388 2.667650 2.013065 2.674458 2.624228 2.164649 1.097248 2.860516 2.163511 4.241156 3.492017 3.066419 0.000000 2.987682 4.476557 3.363229 4.195842 2.044096 4.275133 2.167828 2.872077 1.095852 2.920395 2.166086 3.353409 2.514266 3.231262 0.000000 5.346938 2.964570 4.220204 3.354536 3.302999 2.053648 2.926739 2.174994 2.989204 1.095947 4.438181 2.164964 3.320416 2.473698 2.432167 0.000000 2.498018 6.183942 3.213726 5.137741 3.366834 6.241358 2.800371 4.273638 2.188942 4.839112 1.092911 4.794634 2.579727 4.803413 2.554119 4.756427 0.000000 2.470165 7.240325 2.622864 5.136930 2.650900 6.519589 2.863419 4.289475 2.191863 5.261694 1.093731 5.674110 3.209809 4.447784 3.089072 5.165959 1.793723 0.000000 5.498430 2.478973 4.118686 3.445786 4.487181 3.372774 2.820958 2.854900 3.345100 2.194546 4.219431 1.091789 2.245523 3.849748 2.850832 2.570453 3.912345 5.029729 0.000000 7.069900 2.479572 4.572522 2.778743 5.457720 2.631951 3.537025 2.890969 4.550441 2.188780 5.596234 1.093480 3.085113 3.870172 4.268229 3.085778 5.374869 6.216892 1.793752 0.000000 4.755074 6.704180 0.972527 3.041582 2.506938 4.887477 1.958212 2.592600 2.577128 4.057101 3.136615 4.893455 2.820906 2.429729 3.579699 4.333785 3.752836 2.760867 4.755978 5.167358 0.000000 7.412849 4.772896 3.624764 0.972448 4.804370 2.230160 3.272419 1.959458 4.553499 2.511555 5.791981 3.233504 3.586036 2.248696 4.797663 3.472010 6.018765 5.997631 3.926708 2.934892 3.777482 0.000000 2.596422 6.463135 3.739431 5.195934 0.972382 5.443508 3.263726 3.881289 1.952637 4.397815 2.532075 5.333511 4.090094 3.571436 2.283546 3.799700 3.545371 2.855316 5.031185 6.174828 3.381246 5.723999 0.000000 7.221250 3.989751 4.848143 2.954640 4.507390 0.972540 4.004323 2.532457 4.594951 1.959772 6.102040 3.240232 4.544025 2.342724 4.432963 2.264938 6.516459 6.553544 4.113178 3.549331 4.757354 2.428942 5.188433 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1.05395 1.06386 1.08673 1.12013 1.13737 1.14997 1.16218 1.21584 1.25642 1.30487 1.41413 1.67374 1.68232 1.72585 1.77793 6.66237 7.01923 22.39711 22.47891 22.56569 22.59707 22.61302 22.62847 41.47981 41.49261 41.52413 41.54364 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V 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3.510786 4.191111 3.454654 2.934238 2.932311 3.070113 2.211516 3.957748 1.100310 2.587521 3.892424 2.370162 2.537753 3.685003 4.816445 0.000000 6.796785 2.561214 4.698173 2.666358 5.153517 2.738387 3.462383 2.827887 4.244344 2.193782 5.292236 1.099453 3.069984 3.821839 3.830321 3.109374 5.076181 5.938252 1.815998 0.000000 4.731662 6.840238 0.994285 3.358384 2.362684 4.879416 1.992289 2.674699 2.583519 4.061028 3.163602 4.974400 2.862760 2.429045 3.607652 4.187853 3.904911 2.753895 4.890078 5.260035 0.000000 7.473859 4.729510 3.807942 0.994080 4.819308 2.233328 3.266738 1.985234 4.535227 2.546959 5.775594 3.189107 3.458354 2.371378 4.698676 3.543447 5.981983 6.003435 3.959473 2.811240 4.080504 0.000000 2.694088 6.333664 3.618402 5.241196 0.993123 5.282734 3.263080 3.856152 2.023987 4.205788 2.605890 5.098257 4.148424 3.589670 2.473634 3.513598 3.622952 2.918654 4.766702 5.930315 3.154069 5.788608 0.000000 7.579354 2.716495 5.726474 3.596721 5.159168 0.992686 4.599969 3.252774 5.025981 2.026979 6.489452 2.623238 4.913130 3.475958 4.561476 2.445510 6.716905 7.124274 3.640151 2.935340 5.795967 3.078371 5.853341 0.000000 0.6007881 0.1942296 0.1568565 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= 145 145 145 145 145 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 4465 NPrTT= 21579 LenC2= 4334 LenP2D= 14863. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 146 RedAO= T EigKep= 2.26D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 145 145 145 145 145 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -562.545835976478 -562.556425585151 -0.010589608673 -562.785127184984 -0.228701599833 -562.787066458749 -0.001939273764 -562.792406690586 -0.005340231838 -562.792492695335 -0.000086004748 -562.792504362382 -0.000011667047 -562.792504508305 -0.000000145923 -562.792504564065 -0.000000055760 -562.792504566662 -0.000000002597 -562.792504566857 -0.000000000195 -562.792504566866 -0.000000000009 -562.792504566873 -0.000000000007 -562.792504567 13 5.433082382450e+02 -2.779151861583e+03 9.378283376332e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255032. IVT= 84298 IEndB= 84298 NGot= 939524096 MDV= 881857253 LenX= 881857253 LenY= 881835496 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 6.42383878e-01 -3.20705303e-02 8.73257106e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 35 35 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.015136799 0.019036250 0.009213233 -0.012366643 0.019626671 0.002854125 0.010543637 -0.011308120 -0.020025941 0.010343413 -0.012034956 -0.030882187 -0.013499277 -0.026368604 0.017825234 -0.026704373 -0.004835568 -0.003971655 -0.004558841 -0.005145924 0.002028660 0.004116899 0.007558227 0.002742517 -0.007165558 0.009189758 -0.008855116 0.016198962 0.007608078 -0.003956997 -0.009115649 -0.008544453 -0.015263364 0.001438120 -0.009410120 0.001216725 -0.001488778 0.002579390 -0.005275960 0.009276018 0.007167558 0.014934329 -0.004363618 0.011466967 -0.006372015 0.007882013 0.008540208 0.000942560 -0.000732624 0.001415303 -0.005271244 -0.002734016 -0.005175099 -0.000720839 0.005352882 -0.000137845 -0.001386671 0.000540838 -0.005868868 -0.001142971 0.005680699 -0.008976569 0.015247137 -0.016482340 -0.000664198 0.006687331 0.012730202 0.008135352 0.010743506 -0.000028762 -0.003853439 0.018689601 0.030882187 0.010805154 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -562.816988926733 -562.817067330400 -0.000078403667 -562.817066511032 0.000000819368 -562.817068296993 -0.000001785961 -562.817068327918 -0.000000030924 -562.817068334184 -0.000000006266 -562.817068334426 -0.000000000243 -562.817068334457 -0.000000000030 -562.817068334458 -0.000000000002 -562.817068334 9 5.425754217089e+02 -2.769683243912e+03 9.336426967694e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255032. IVT= 84298 IEndB= 84298 NGot= 939524096 MDV= 881857253 LenX= 881857253 LenY= 881835496 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.791685 -18.785280 -18.769401 -18.763706 -9.991192 -9.984371 -9.977966 -9.972290 -9.971611 -9.971003 -0.969706 -0.961279 -0.940045 -0.925862 -0.776078 -0.772686 -0.733684 -0.699870 -0.655832 -0.609044 -0.578973 -0.539780 -0.500477 -0.491959 -0.470681 -0.455938 -0.439714 -0.428992 -0.425058 -0.409135 -0.389844 -0.382405 -0.369983 -0.350722 -0.346820 -0.320930 -0.314150 -0.301021 -0.282534 -0.272600 -0.269614 -0.265332 -0.263256 -0.254878 -0.248998 -0.235473 -0.225144 -0.078186 -0.074887 0.005459 0.008954 0.015531 0.027066 0.033680 0.047345 0.052175 0.054709 0.066252 0.079260 0.088747 0.096703 0.099204 0.112073 0.112469 0.124586 0.138528 0.144142 0.151767 0.154844 0.157854 0.172779 0.191222 0.202254 0.209969 0.232379 0.239501 0.270227 0.278206 0.285967 0.307749 0.338206 0.348386 0.358819 0.373585 0.375986 0.381977 0.395797 0.401876 0.413249 0.425198 0.427741 0.442610 0.443986 0.451688 0.454400 0.465298 0.506206 0.514858 0.562076 0.579676 0.641205 0.648201 0.660263 0.685893 0.718578 0.755378 0.771096 0.795378 0.820563 0.869058 0.877692 0.890567 0.904924 0.911579 0.928484 0.944592 0.971398 0.989893 1.025487 1.035791 1.053336 1.088610 1.109552 1.130358 1.148847 1.154710 1.210987 1.253044 1.312126 1.409176 1.651452 1.673641 1.690773 1.781166 6.535136 6.772611 22.390366 22.476120 22.559219 22.586897 22.588269 22.624078 41.467483 41.485480 41.509924 41.544488 29.118447 29.118288 29.117918 29.118033 15.959384 15.959378 15.958574 15.956994 15.957436 15.958485 2.368288 2.440885 2.580873 2.664290 0.972917 0.881463 1.414202 1.400570 1.449586 1.478815 1.549815 1.633842 1.328827 1.371212 1.525632 1.367972 1.308925 1.258565 1.624873 1.407146 1.267190 1.284632 1.421687 1.226937 1.235034 2.156564 2.104165 2.167253 2.119242 0.950886 0.873891 0.824495 0.790555 1.998028 2.142961 2.213911 2.258643 1.358062 1.375906 1.130537 0.668466 1.122516 0.817785 0.540283 0.641199 0.594305 0.745074 1.613078 1.731737 1.389427 1.267111 1.400822 1.296137 1.178317 1.742880 1.562693 1.171283 1.583220 1.446204 1.637244 1.478902 1.528990 1.661398 1.883361 2.094453 2.338999 1.573457 1.259945 1.500456 1.627572 1.737041 1.948875 2.127595 1.350963 1.924847 1.796837 2.297165 1.652995 1.606846 1.969487 1.718339 1.167218 1.690555 1.518820 1.537309 1.218424 1.878789 1.676670 1.942673 1.814455 2.359197 2.465745 2.493708 2.585967 2.423378 2.776057 2.736769 2.689875 2.638235 2.763194 3.091956 3.217479 3.038720 3.052579 2.975167 2.998603 2.915665 2.930352 2.751144 2.632921 2.828061 2.639152 2.801147 2.840797 2.612457 2.663053 2.924883 2.874761 2.973828 3.373299 4.442356 4.892500 4.930488 5.136833 3.119561 3.173088 57.412309 57.410020 57.402751 57.393575 57.381356 57.369566 105.851219 105.849278 105.847684 105.844441 5.425754217089D+02 PT2599.300S 2017-07-20T02:43:57.000+02:00 Mulliken charges: 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 Br Br O O O O C C C C C C H H H H H H H H H H H H 0.017256 0.025547 -0.403529 -0.397901 -0.442352 -0.409236 -0.161709 -0.209523 -0.081267 -0.069124 -0.754373 -0.750459 0.261421 0.251211 0.241439 0.249808 0.295007 0.325050 0.282254 0.318383 0.347305 0.354561 0.357698 0.352531 0.00000 -9.98437 -9.97797 -9.97229 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0.51737 0.06751 0.56402 0.14803 0.96448 0.37250 0.44463 -0.37892 -0.10619 0.42371 0.03504 -0.04208 -0.26779 -0.03157 -0.11097 -0.14380 0.03365 -0.05116 -0.07121 -0.16016 -0.01975 -0.12591 -0.30223 0.04452 -0.08261 -0.05141 0.08116 -0.05661 0.12364 -0.06617 -0.02493 -0.19494 0.09471 -0.14665 -0.36178 -0.01495 0.51859 -0.20126 0.06888 0.58243 0.07487 0.03413 0.09875 0.05205 -0.46738 -0.36193 -0.51575 0.23275 0.10233 -0.12623 -1.60925 1.05290 0.15263 0.55643 0.46778 -0.74809 -0.08814 0.56392 0.13942 -0.02474 -0.03735 -0.00684 -0.20810 -0.01054 -0.10685 0.24869 0.00529 -0.29034 0.36356 0.08753 0.10633 0.07557 0.28395 0.07055 -0.51926 -0.01655 -0.04037 0.01298 0.03144 0.03222 0.02313 -0.01245 0.02512 -0.01536 -0.00800 -0.00045 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 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 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|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.21427 0.77045 1.22137 1.15924 1.27341 0.44654 0.37872 0.48743 0.02232 0.02538 0.02016 1.21436 0.76954 1.20854 1.11958 1.32513 0.42007 0.35299 0.53789 0.02403 0.02321 0.02245 1.13236 0.85943 0.94766 0.92103 1.21930 1.10898 1.10678 0.43947 0.36492 0.32087 1.13235 0.85945 0.94496 0.92403 1.05879 1.21773 1.16278 0.27917 0.43964 0.41783 1.13233 0.85951 0.94040 0.92426 1.20332 1.20728 1.03254 0.40435 0.44765 0.31013 1.13233 0.85950 0.94036 0.92600 1.03362 1.13465 1.27375 0.27637 0.40300 0.48359 1.17444 0.81401 0.74122 0.56601 0.83984 0.75791 0.95230 0.02276 0.01919 0.26208 1.17444 0.81400 0.74178 0.56805 0.84021 0.81430 0.89098 0.02872 0.10921 0.10879 1.17445 0.81408 0.74310 0.55081 0.88773 0.92453 0.73249 0.05035 0.17217 0.00171 1.17446 0.81407 0.74406 0.54689 0.79007 0.88714 0.86651 0.03030 0.10665 0.13098 1.17446 0.81405 0.72764 0.84010 0.84451 0.84562 0.89613 0.15222 0.22026 0.20494 1.17447 0.81411 0.72991 0.81563 0.86488 0.80557 0.91547 0.26495 0.18558 0.14178 0.51463 0.22462 0.51096 0.23022 0.51644 0.25796 0.51472 0.23107 0.50853 0.20640 0.50428 0.17519 0.51111 0.20896 0.50468 0.17820 0.48019 0.17040 0.47710 0.15551 0.47747 0.16439 0.47793 0.16443 Mulliken charges: 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 Br Br O O O O C C C C C C H H H H H H H H H H H H -0.019273 -0.017793 -0.420806 -0.436726 -0.461765 -0.463162 -0.149755 -0.090489 -0.051421 -0.091146 -0.719945 -0.712351 0.260756 0.258816 0.225604 0.254210 0.285078 0.320527 0.279936 0.317123 0.349404 0.367397 0.358144 0.357638 0.00000 5.84161209e-02 6.38514337e-01 3.00217168e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1485 1.6229 0.7631 1.7995 -93.1197 -102.3606 -90.5828 -0.0816 0.3175 -3.4513 2.2347 -7.0062 4.7716 -0.0816 0.3175 -3.4513 -53.9404 -118.7262 -8.6032 -9.1679 -60.4022 15.3665 -1.8755 -26.7181 20.2578 -5.9247 -3670.5378 -1489.4513 -362.7596 -31.8124 23.6686 8.9169 -32.0853 39.3128 2.7780 -854.9923 -636.0376 -316.4861 41.0850 22.6864 1.7507 0 -562.8170683 5.054E-9 6.02E-5 1.6614154,-5.2089575,3.5475421,-0.0606907,0.2360646,-2.5659251 C01 [X(C6H12Br2O4)] 0.0584161 0.6385143 0.3002172 @ -0.000026856 -0.000012606 -0.000030289 -0.000063927 0.000072218 0.000047621 0.000035102 0.000097406 -0.000089214 0.000010111 0.000036268 -0.000016262 -0.000038819 -0.000011293 -0.000086641 -0.000109948 0.000062239 -0.000036299 0.000047685 -0.000184214 -0.000000211 -0.000033249 0.000077524 -0.000040849 0.000043302 0.000003743 0.000125782 0.000116384 -0.000209863 0.000141717 0.000055512 0.000119708 0.000060143 0.000047443 -0.000033071 -0.000007668 -0.000002146 -0.000004735 -0.000036970 0.000022717 0.000004686 0.000033022 -0.000023730 0.000060078 -0.000067789 0.000022770 0.000016592 0.000011111 -0.000039455 -0.000001227 -0.000048182 -0.000003968 -0.000028588 -0.000051806 -0.000013445 0.000017387 -0.000024709 -0.000017436 -0.000004443 0.000016791 -0.000039257 -0.000041428 -0.000008130 0.000023847 -0.000027060 0.000032106 0.000033334 0.000007843 0.000007072 -0.000045971 -0.000017164 0.000069654 295.86979999999994 AuxInfo=1/0/N:11,12,9,10,7,8,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:24BrBrOOOOCCCCCCHHHHHHHHHHHH/rB:;;;;;s3;s4s7;s5s7;s6s8;s1s9;s2s10;s7;s8;s9;s10;s11;s11;s12;s12;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000147421 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C6H12Br2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 295.86979999999994 0 1 AuxInfo=1/0/N:11,12,9,10,7,8,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:24BrBrOOOOCCCCCCHHHHHHHHHHHH/rB:;;;;;s3;s4s7;s5s7;s6s8;s1s9;s2s10;s7;s8;s9;s10;s11;s11;s12;s12;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1623.inp" -scrdir="/scratch/" chk=000147421-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 000147421 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 79 79 16 16 16 16 12 12 12 12 12 12 1 1 1 1 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 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 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 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| 0.000231 0.000060 0.014480 0.005035 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.108608e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 730.6480355381 146 326 146 47 47 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 24 24 24 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 0 0 0 0 295.86979999999994 AuxInfo=1/0/N:11,12,9,10,7,8,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:24BrBrOOOOCCCCCCHHHHHHHHHHHH/rB:;;;;;s3;s4s7;s5s7;s6s8;s1s9;s2s10;s7;s8;s9;s10;s11;s11;s12;s12;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.122580 0.000000 4.751243 6.502070 0.000000 6.721863 4.816424 2.932891 0.000000 3.270171 5.836204 2.798139 4.262556 0.000000 7.122113 3.268884 4.827405 2.718496 4.493570 0.000000 4.358483 5.076536 1.464289 2.407874 2.387613 3.809400 0.000000 5.514364 4.387629 2.476968 1.462323 2.897058 2.362825 1.544636 0.000000 2.939198 5.143950 2.455211 3.808546 1.470194 4.403108 1.553944 2.579429 0.000000 5.750646 2.945144 3.894261 2.458827 3.431545 1.472924 2.634144 1.557768 3.051579 0.000000 2.036149 6.259299 2.901333 4.924672 2.497234 5.881806 2.528649 3.918995 1.532009 4.490587 0.000000 5.993050 2.039158 4.533861 2.984895 4.411576 2.481023 3.139153 2.568260 3.553152 1.532125 4.697228 0.000000 4.691085 4.953811 2.044427 2.523069 3.369107 4.209878 1.103950 2.170515 2.200782 3.008112 2.751018 2.965830 0.000000 5.697667 5.082256 2.649950 2.130839 2.638505 2.539732 2.173192 1.110158 2.909022 2.139967 4.289213 3.482061 3.070392 0.000000 3.100153 4.264825 3.427905 4.088369 2.124325 4.131696 2.211508 2.833980 1.109606 2.701799 2.161032 2.955111 2.590804 3.307693 0.000000 5.157106 3.123860 4.194959 3.416602 2.918954 2.122158 2.940700 2.197382 2.779943 1.107314 4.250498 2.183876 3.499044 2.436390 2.255192 0.000000 2.551563 6.107746 3.392873 5.092360 3.457314 6.173907 2.866124 4.280880 2.198729 4.733708 1.100481 4.581496 2.645851 4.878919 2.488551 4.630836 0.000000 2.561991 7.164500 2.559067 5.110724 2.776386 6.410454 2.782263 4.240713 2.196611 5.115774 1.098791 5.461277 3.073412 4.473579 3.095506 4.965777 1.815009 0.000000 5.197312 2.541420 4.367656 3.510785 4.191112 3.454654 2.934238 2.932311 3.070113 2.211516 3.957749 1.100310 2.587521 3.892424 2.370163 2.537753 3.685003 4.816445 0.000000 6.796785 2.561214 4.698173 2.666358 5.153517 2.738387 3.462383 2.827887 4.244345 2.193783 5.292236 1.099453 3.069984 3.821840 3.830321 3.109374 5.076181 5.938251 1.815997 0.000000 4.731663 6.840238 0.994285 3.358383 2.362685 4.879416 1.992289 2.674699 2.583519 4.061028 3.163602 4.974399 2.862760 2.429045 3.607652 4.187854 3.904911 2.753895 4.890078 5.260035 0.000000 7.473859 4.729511 3.807942 0.994080 4.819308 2.233329 3.266738 1.985234 4.535227 2.546960 5.775594 3.189108 3.458353 2.371378 4.698676 3.543447 5.981983 6.003435 3.959473 2.811241 4.080503 0.000000 2.694088 6.333664 3.618402 5.241196 0.993123 5.282734 3.263080 3.856151 2.023987 4.205787 2.605890 5.098256 4.148423 3.589670 2.473634 3.513598 3.622952 2.918654 4.766702 5.930315 3.154070 5.788607 0.000000 7.579354 2.716496 5.726474 3.596721 5.159168 0.992685 4.599969 3.252773 5.025981 2.026979 6.489452 2.623238 4.913130 3.475958 4.561477 2.445509 6.716905 7.124274 3.640151 2.935341 5.795966 3.078371 5.853340 0.000000 C6H12Br2O4 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 0 0 0 0 295.86979999999994 AuxInfo=1/0/N:11,12,9,10,7,8,1,2,5,6,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/rA:24BrBrOOOOCCCCCCHHHHHHHHHHHH/rB:;;;;;s3;s4s7;s5s7;s6s8;s1s9;s2s10;s7;s8;s9;s10;s11;s11;s12;s12;s3;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.6007880 0.1942296 0.1568565 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= 4465 NPrTT= 21579 LenC2= 4334 LenP2D= 14863. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 146 RedAO= T EigKep= 2.26D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 145 145 145 145 145 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -562.589896262501 -562.584589155050 0.005307107451 -562.808959811214 -0.224370656164 -562.809781975618 -0.000822164404 -562.816955208042 -0.007173232425 -562.817057910478 -0.000102702435 -562.817072510378 -0.000014599900 -562.817072840370 -0.000000329992 -562.817072949686 -0.000000109316 -562.817072953351 -0.000000003665 -562.817072953703 -0.000000000352 -562.817072953731 -0.000000000028 -562.817072953726 0.000000000005 -562.817072954 13 5.425754004680e+02 -2.769683089420e+03 9.336425804601e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255272. IVT= 84538 IEndB= 84538 NGot= 939524096 MDV= 881857013 LenX= 881857013 LenY= 881835256 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523706 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59178016. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 73 vectors produced by pass 0 Test12= 6.20D-15 1.33D-09 XBig12= 1.36D+02 4.81D+00. AX will form 73 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 6.20D-15 1.33D-09 XBig12= 2.33D+01 6.55D-01. 72 vectors produced by pass 2 Test12= 6.20D-15 1.33D-09 XBig12= 1.39D-01 4.86D-02. 72 vectors produced by pass 3 Test12= 6.20D-15 1.33D-09 XBig12= 8.17D-05 9.14D-04. 45 vectors produced by pass 4 Test12= 6.20D-15 1.33D-09 XBig12= 5.46D-09 8.42D-06. 3 vectors produced by pass 5 Test12= 6.20D-15 1.33D-09 XBig12= 3.15D-13 5.23D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 337 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 129.369 0.429 117.614 0.121 -5.237 83.503 179.392 -0.876 195.686 -2.145 -17.724 143.476 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1013.600S 2017-07-20T02:49:00.000+02:00 -18.79168 -18.78528 -18.76941 -18.76371 -9.99119 -9.98437 -9.97797 -9.97229 -9.97161 -9.97101 -0.96971 -0.96128 -0.94005 -0.92587 -0.77608 -0.77269 -0.73369 -0.69987 -0.65583 -0.60904 -0.57897 -0.53978 -0.50048 -0.49196 -0.47068 -0.45594 -0.43971 -0.42899 -0.42506 -0.40914 -0.38984 -0.38241 -0.36998 -0.35072 -0.34682 -0.32093 -0.31415 -0.30102 -0.28254 -0.27260 -0.26961 -0.26533 -0.26325 -0.25488 -0.24900 -0.23548 -0.22515 -0.07818 -0.07488 0.00546 0.00896 0.01553 0.02707 0.03368 0.04735 0.05218 0.05471 0.06625 0.07926 0.08875 0.09671 0.09921 0.11207 0.11247 0.12459 0.13853 0.14414 0.15177 0.15484 0.15785 0.17278 0.19122 0.20225 0.20997 0.23238 0.23950 0.27023 0.27821 0.28597 0.30775 0.33820 0.34838 0.35882 0.37358 0.37599 0.38197 0.39580 0.40187 0.41325 0.42520 0.42774 0.44260 0.44398 0.45169 0.45440 0.46530 0.50620 0.51486 0.56208 0.57967 0.64120 0.64820 0.66026 0.68590 0.71857 0.75537 0.77110 0.79537 0.82056 0.86907 0.87769 0.89057 0.90492 0.91158 0.92848 0.94459 0.97139 0.98989 1.02548 1.03578 1.05334 1.08861 1.10955 1.13036 1.14885 1.15470 1.21098 1.25304 1.31213 1.40917 1.65145 1.67363 1.69077 1.78116 6.53513 6.77261 22.39036 22.47612 22.55922 22.58690 22.58827 22.62408 41.46748 41.48548 41.50992 41.54448 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 21 22 23 24 Br Br O O O O C C C C C C H H H H H H H H H H H H -0.019283 -0.017802 -0.420806 -0.436704 -0.461792 -0.463162 -0.149772 -0.090549 -0.051320 -0.091195 -0.719920 -0.712302 0.260759 0.258822 0.225587 0.254204 0.285071 0.320522 0.279930 0.317124 0.349410 0.367394 0.358143 0.357642 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 -0.019283 -0.017802 -0.071396 -0.069310 -0.103649 -0.105520 0.110987 0.168272 0.174267 0.163009 -0.114327 -0.115248 0.00000 -4.28798287e-02 -6.37245760e-01 3.05280373e-01 1.29368610e+02 4.29166262e-01 1.17613510e+02 1.21120294e-01 -5.23697961e+00 8.35031151e+01 -0.0004 -0.0002 0.0006 3.7080 6.2441 13.2890 25.2565 49.6343 67.0306 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 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|A|A|A|A|A|A|A|A|A|A|A|A 25.2386 49.6307 66.9453 72.5496 98.6310 117.9582 128.8331 172.3261 191.2637 212.5240 259.3125 281.9062 293.6008 343.8421 384.4146 414.7103 426.9420 453.7934 475.1242 479.9428 504.6497 553.1008 607.2782 705.7037 733.3072 813.4843 819.3123 876.1155 891.8436 963.4294 980.8368 996.1459 1010.0069 1052.3426 1065.9731 1081.9998 1135.5397 1141.8310 1186.0438 1197.4631 1209.4542 1218.6422 1227.1045 1278.2755 1290.6949 1299.5436 1339.8562 1348.0338 1348.2319 1359.8482 1384.2358 1395.0292 1435.9988 1437.6500 2979.3427 2983.4495 3014.1811 3055.7816 3064.5460 3067.3756 3155.4547 3161.5470 3518.0748 3520.2241 3524.5981 3527.8925 19.2796 6.2040 5.1098 4.6999 4.6566 3.8368 6.9850 7.3042 9.2826 5.8606 3.8483 3.9413 5.1445 2.8441 1.2154 1.1532 1.4112 2.3928 2.6996 1.3728 2.9425 4.6833 4.5682 3.7785 3.7076 2.8410 2.5648 2.4213 2.5725 2.1410 2.0295 2.9150 4.8702 2.9804 2.5349 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