Gaussian 09 GINC-KIMIK2031 CBGUSER 000144816 EM64L-G09RevD.01 22-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 98.0503064 0 1 AuxInfo=1/0/N:6,7,4,5,3,1,2/E:(1,2)(3,4)(6,7)/CRV:1.3,2.3/rA:13FFCCCC3C3HHHHHH/rB:;s1s2;s3;s3;s4;s5s6;s4;s4;s5;s5;s6;s7;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7338.inp" -scrdir="/scratch/" chk=000144816.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 000144816 1 2 3 4 5 6 7 8 9 10 11 12 13 19 19 12 12 12 12 12 1 1 1 1 1 1 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 3 3 4 4 4 5 5 5 6 6 7 3 3 4 5 6 8 9 7 10 11 7 12 13 1.3547 1.3504 1.523 1.523 1.4918 1.0942 1.0939 1.4918 1.0938 1.0942 1.3357 1.0804 1.0805 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 2 2 4 3 3 3 6 6 8 3 3 3 7 7 10 4 4 7 5 5 6 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 2 4 5 4 5 5 6 8 9 8 9 9 7 10 11 10 11 11 7 12 12 6 13 13 107.4498 109.9376 109.937 110.8368 110.8332 107.8549 102.6446 111.9644 111.3812 110.3644 110.8597 109.488 102.6469 111.3805 111.9639 110.8601 110.3648 109.4863 112.1758 123.6558 124.153 112.1811 123.6475 124.1562 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 2 2 2 5 5 5 1 1 1 2 2 2 4 4 4 3 3 8 8 9 9 3 3 10 10 11 11 4 4 12 12 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 6 8 9 6 8 9 6 8 9 7 10 11 7 10 11 7 10 11 7 12 7 12 7 12 6 13 6 13 6 13 5 13 5 13 -104.6665 136.9722 14.0018 136.6893 18.328 -104.6424 15.1964 -103.1649 133.8647 104.6708 -13.999 -136.9663 -136.6876 104.6426 -18.3248 -15.1925 -133.8623 103.1704 -9.5991 171.7783 109.8834 -68.7392 -128.633 52.7444 9.5877 -171.7817 128.6224 -52.747 -109.8957 68.735 0.0078 -178.6146 178.6224 -0.0001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 81 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 13 13 13 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= 1485 NPrTT= 7668 LenC2= 1467 LenP2D= 5768. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 82 RedAO= T EigKep= 3.65D-03 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00014 0.01180 0.01412 0.01930 0.03693 0.04003 0.05186 0.06072 0.06181 0.07935 0.08022 0.08432 0.08527 0.09872 0.12164 0.15936 0.15985 0.16000 0.21932 0.23227 0.25972 0.29288 0.31944 0.33827 0.34334 0.34373 0.34462 0.35048 0.35939 0.36227 0.40620 0.46103 0.58628 RFO step: Lambda=-9.15150706D-09. 1 2 3 0.00263301 0.00000361 0.00000000 0.00000719 0.00000646 0.00000646 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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 2.72905 2.72448 2.92086 2.92086 2.87164 2.08897 2.08790 2.87164 2.08790 2.08897 2.56852 2.06670 2.06670 1.82335 1.92861 1.92862 1.94114 1.94114 1.90049 1.79991 1.92412 1.92495 1.96528 1.97279 1.87669 1.79991 1.92495 1.92411 1.97281 1.96526 1.87669 1.96090 2.13402 2.18826 1.96090 2.13402 2.18826 -2.05537 2.12575 0.05593 2.21103 0.10896 -1.96086 0.06597 -2.03610 2.17727 2.05539 -0.05593 -2.12575 -2.21100 1.96086 -0.10896 -0.06594 -2.17726 2.03610 -0.04149 3.10338 2.03218 -1.10614 -2.11990 1.02497 0.04141 -3.10340 2.11984 -1.02497 -2.03224 1.10614 0.00005 -3.13821 3.13825 -0.00001 -0.00005 0.00005 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00027 0.00034 -0.00001 -0.00001 -0.00002 -0.00004 0.00003 -0.00002 0.00003 -0.00004 -0.00001 0.00000 0.00000 -0.00003 0.00044 0.00044 -0.00048 -0.00048 0.00012 0.00010 -0.00003 0.00003 0.00018 -0.00026 -0.00001 0.00010 0.00003 -0.00002 -0.00027 0.00018 -0.00001 0.00004 0.00002 -0.00006 0.00004 0.00002 -0.00006 -0.00491 -0.00516 -0.00514 -0.00484 -0.00510 -0.00508 -0.00401 -0.00426 -0.00425 0.00490 0.00514 0.00516 0.00484 0.00508 0.00509 0.00401 0.00425 0.00426 0.00253 0.00234 0.00265 0.00246 0.00256 0.00238 -0.00252 -0.00234 -0.00256 -0.00238 -0.00264 -0.00246 -0.00001 -0.00019 0.00018 0.00000 -0.00004 0.00002 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00002 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00004 0.00000 -0.00002 0.00000 -0.00003 0.00000 0.00004 0.00000 -0.00004 0.00004 0.00000 -0.00004 0.00004 0.00004 0.00007 0.00004 0.00002 0.00005 0.00001 0.00001 0.00003 0.00000 -0.00008 -0.00004 -0.00007 -0.00005 -0.00001 -0.00005 -0.00004 0.00000 -0.00004 0.00003 -0.00004 0.00002 -0.00006 0.00005 -0.00003 0.00007 0.00006 0.00003 0.00003 0.00006 0.00006 -0.00007 -0.00006 0.00001 0.00002 -0.00032 0.00036 -0.00002 -0.00002 0.00000 -0.00005 0.00003 0.00000 0.00002 -0.00005 -0.00003 0.00000 0.00000 -0.00001 0.00043 0.00043 -0.00046 -0.00046 0.00009 0.00009 -0.00003 0.00002 0.00016 -0.00026 0.00002 0.00008 0.00001 -0.00002 -0.00029 0.00018 0.00002 0.00003 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 -0.00486 -0.00508 -0.00511 -0.00483 -0.00505 -0.00507 -0.00401 -0.00423 -0.00425 0.00482 0.00511 0.00508 0.00479 0.00507 0.00505 0.00397 0.00425 0.00422 0.00256 0.00230 0.00266 0.00240 0.00261 0.00235 -0.00245 -0.00228 -0.00253 -0.00236 -0.00257 -0.00240 -0.00007 -0.00025 0.00020 0.00002 2.72873 2.72484 2.92085 2.92085 2.87164 2.08892 2.08793 2.87164 2.08793 2.08892 2.56849 2.06670 2.06670 1.82334 1.92904 1.92904 1.94068 1.94068 1.90058 1.80000 1.92409 1.92497 1.96544 1.97253 1.87672 1.80000 1.92497 1.92409 1.97252 1.96544 1.87672 1.96093 2.13401 2.18825 1.96092 2.13401 2.18825 -2.06023 2.12067 0.05082 2.20620 0.10391 -1.96593 0.06196 -2.04033 2.17301 2.06021 -0.05082 -2.12067 -2.20621 1.96593 -0.10391 -0.06197 -2.17301 2.04033 -0.03893 3.10568 2.03484 -1.10374 -2.11729 1.02732 0.03896 -3.10567 2.11731 -1.02732 -2.03481 1.10374 -0.00002 -3.13846 3.13844 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000009 0.007223 0.002633 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.029251e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 2 3 3 4 4 4 5 5 5 6 6 7 3 3 4 5 6 8 9 7 10 11 7 12 13 1.4442 1.4417 1.5457 1.5457 1.5196 1.1054 1.1049 1.5196 1.1049 1.1054 1.3592 1.0936 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 1 1 1 2 2 4 3 3 3 6 6 8 3 3 3 7 7 10 4 4 7 5 5 6 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 2 4 5 4 5 5 6 8 9 8 9 9 7 10 11 10 11 11 7 12 12 6 13 13 104.4705 110.5014 110.5016 111.2192 111.2191 108.8901 103.1275 110.2437 110.2912 112.6021 113.0327 107.5265 103.1275 110.2918 110.2432 113.0336 112.6011 107.5265 112.3512 122.2705 125.3781 112.3512 122.2704 125.3781 -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 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 1 1 1 2 2 2 5 5 5 1 1 1 2 2 2 4 4 4 3 3 8 8 9 9 3 3 10 10 11 11 4 4 12 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 6 8 9 6 8 9 6 8 9 7 10 11 7 10 11 7 10 11 7 12 7 12 7 12 6 13 6 13 6 13 5 13 5 -117.7638 121.7964 3.2046 126.6826 6.2428 -112.3491 3.7798 -116.66 124.7481 117.7653 -3.2045 -121.7964 -126.6811 112.3492 -6.2427 -3.7782 -124.748 116.6601 -2.3772 177.8105 116.4353 -63.377 -121.4614 58.7263 2.3726 -177.8115 121.4579 -58.7262 -116.4388 63.3771 0.003 -179.8061 179.8084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 98.0503064 AuxInfo=1/0/N:6,7,4,5,3,1,2/E:(1,2)(3,4)(6,7)/CRV:1.3,2.3/rA:13FFCCCC3C3HHHHHH/rB:;s1s2;s3;s3;s4;s5s6;s4;s4;s5;s5;s6;s7;/rC:;;;;;;;;;;;;; 0.000000 2.180786 0.000000 1.354682 1.350383 0.000000 2.358374 2.367772 1.523040 0.000000 2.358300 2.367656 1.522963 2.462000 0.000000 3.165868 3.437151 2.353723 1.491847 2.348204 0.000000 3.165842 3.437038 2.353656 2.348182 1.491787 1.335700 0.000000 3.205196 2.451922 2.182548 1.094182 3.091533 2.135163 3.015670 0.000000 2.413387 3.008434 2.175075 1.093867 3.300234 2.141102 3.137534 1.786719 0.000000 2.413262 3.008274 2.174950 3.300171 1.093803 3.137442 2.141005 4.069871 3.937800 0.000000 3.205103 2.451755 2.182477 3.091573 1.094187 3.015781 2.135119 3.395800 4.069963 1.786652 0.000000 4.108435 4.439706 3.396880 2.275865 3.384460 1.080445 2.138186 2.701817 2.625208 4.114319 3.994401 0.000000 4.108408 4.439549 3.396807 3.384496 2.275749 2.138243 1.080475 3.994331 4.114494 2.625042 2.701665 2.548900 0.000000 4.4955213 2.4330371 2.2638326 -9.90730 -9.90667 -1.16722 -1.10113 -0.79736 -0.67782 -0.65041 -0.55030 -0.51575 -0.49711 -0.48997 -0.42233 -0.41754 -0.39846 -0.39255 -0.35230 -0.33594 -0.33593 -0.32898 -0.32874 -0.27669 -0.22861 -0.02438 0.07606 0.07859 0.11198 0.12312 0.13385 0.13596 0.15533 0.16191 0.17889 0.20005 0.23193 0.23825 0.26982 0.28909 0.30115 0.31504 0.32505 0.35715 0.36676 0.38677 0.39417 0.41926 0.41935 0.43101 0.46128 0.47661 0.55838 0.61380 0.68136 0.74911 0.84651 0.87398 0.88972 0.93065 0.93682 0.97751 1.04089 1.07809 1.09866 1.12167 1.15445 1.15729 1.17155 1.28773 1.33051 1.91198 2.07378 22.32995 22.44047 22.58663 22.62843 22.70662 52.99116 53.03440 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 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0.02771 -0.13929 -0.20845 0.66367 -0.09065 -0.64633 -0.06725 -0.62616 -0.58574 -0.95170 -0.47949 0.31465 -1.30878 0.87009 -0.21811 -0.33969 -0.00016 -1.34245 -0.45901 0.61390 0.40529 0.54220 0.17745 0.55703 -0.29809 -0.41448 1.16024 -1.11850 -0.31118 -0.09962 -0.31844 0.33379 0.35345 -0.49267 -0.59943 0.80252 0.37247 -0.80549 -1.57434 0.60319 1.21379 -1.44471 0.83647 -1.51896 -0.19110 0.57942 -0.78836 -0.15386 0.41902 0.18968 -0.09769 -0.00512 0.12489 -0.06559 0.02277 0.04550 -0.03572 0.00001 -0.00001 -0.00011 -0.00037 -0.00018 -0.00047 -0.00003 0.00013 0.00041 0.04075 -0.03753 -0.07665 0.04045 0.13288 0.03313 0.07745 -0.11504 -0.12348 0.02107 -0.04493 -0.08489 0.08630 0.03022 -0.12659 -0.01127 0.08145 -0.00012 -0.00021 -0.00604 0.00390 0.00616 0.01784 -0.07211 -0.06253 0.05415 0.07328 -0.07110 -0.00272 -0.00643 -0.05148 -0.03160 0.09322 0.03800 0.03239 0.01929 -0.02441 0.15695 0.01612 -0.13618 0.01676 0.10170 0.06517 -0.02279 -0.08468 -0.00830 -0.12631 -0.00045 0.05184 -0.04273 0.17377 0.11146 -0.05317 -0.01076 0.03677 -0.14454 0.33538 -0.22944 -0.84995 0.23663 0.28678 0.35298 -0.41373 1.04302 -0.02327 -0.01609 0.02822 -0.01671 0.01184 0.00265 0.00301 -0.00177 0.00060 -0.00023 0.00022 0.00131 0.00109 0.00084 0.00157 -0.00005 0.00445 -0.00157 -0.00942 -0.00101 -0.01746 0.00623 0.02605 -0.00749 0.03180 -0.05119 -0.06474 0.01680 -0.02038 -0.06665 0.11350 0.01764 -0.11649 -0.02287 0.05832 -0.00621 -0.00295 0.06632 -0.19321 -0.07930 -0.02311 -0.46798 -0.13612 0.10070 1.27949 -0.42527 -0.17788 -0.08696 -1.02588 0.41047 1.37166 0.02629 0.49895 0.54308 -0.52690 0.93102 0.40552 -0.91337 -0.03201 2.41636 1.74331 -0.03899 -1.76252 -1.79566 -0.06694 2.07708 0.12711 0.38419 -0.60247 0.10460 0.16036 0.02702 -0.04150 0.34030 -0.86768 0.61013 2.12825 -0.77388 -1.82753 -1.30254 0.92663 -3.29006 0.32955 0.05013 -0.11737 0.01576 -0.03270 -0.00008 -0.00381 0.03645 -0.01572 0.00001 -0.00001 -0.00011 0.00001 -0.00041 -0.00047 0.00003 0.00013 0.00041 0.04075 0.03749 -0.07667 0.04041 -0.13288 0.03313 0.07744 0.11488 -0.12364 0.02112 0.04492 -0.08481 0.07429 -0.05310 0.12667 -0.01182 -0.08146 -0.00015 0.00022 -0.00605 0.00392 0.00611 -0.01792 -0.07197 0.06261 -0.05419 0.07329 -0.07114 0.00272 -0.00648 0.05149 -0.03175 -0.09298 0.03817 0.03242 0.01928 0.02421 0.15699 -0.01617 -0.13627 -0.00721 -0.10284 -0.06508 0.02271 -0.08471 0.00823 -0.12632 0.00048 0.05184 -0.04277 -0.17386 0.11150 0.05312 -0.01081 -0.03673 -0.14455 0.33524 0.22999 -0.85019 -0.23702 0.28577 -0.35284 -0.41321 -1.04314 -0.02325 -0.01607 0.02822 -0.01671 -0.01184 0.00266 -0.00301 -0.00176 0.00060 -0.00023 0.00022 0.00131 0.00024 0.00136 0.00157 0.00005 0.00445 -0.00157 -0.00943 0.00100 -0.01746 0.00622 -0.02606 -0.00749 0.03181 0.05110 -0.06482 0.01682 0.02038 -0.06660 0.10394 -0.04860 0.11657 -0.02337 -0.05834 -0.00623 0.00294 0.06630 -0.19319 -0.07947 0.02247 -0.46767 0.13663 -0.10112 1.27989 -0.42540 0.17794 -0.08811 1.02562 0.40826 -1.37143 0.02865 0.49952 0.54313 0.52620 0.93166 -0.40595 -0.91515 -0.58857 -2.34308 -1.74296 0.03722 -1.76260 1.79553 -0.06775 -2.07680 0.12756 0.38446 0.60261 0.10469 -0.16022 0.02706 0.04132 0.34047 -0.86726 -0.61218 2.12914 0.77760 -1.82428 1.30305 0.92470 3.29033 0.32950 0.04999 -0.11739 0.01576 0.03267 -0.00009 0.00384 0.03646 -0.01572 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 1.13093 0.86134 1.02373 0.90350 1.34630 1.42858 1.17477 0.45914 0.48574 0.35174 1.13092 0.86134 1.02341 0.89979 1.25752 1.42822 1.26709 0.39223 0.49148 0.41674 1.17460 0.81387 0.80517 0.29439 0.78899 0.98221 0.65644 0.08171 0.06011 0.01006 1.17417 0.81421 0.73287 0.62455 0.87667 0.89904 0.95413 0.07326 0.12273 0.25544 1.17417 0.81421 0.73288 0.62449 0.87672 0.89906 0.95415 0.07324 0.12270 0.25545 1.17442 0.81419 0.75803 0.46746 0.90762 0.93420 0.76727 0.10092 0.05421 0.22966 1.17442 0.81419 0.75804 0.46743 0.90762 0.93422 0.76727 0.10089 0.05422 0.22965 0.51011 0.24509 0.51104 0.24428 0.51106 0.24423 0.51011 0.24509 0.51969 0.23373 0.51969 0.23375 -2.4357 0.0002 0.5039 2.4873 -42.7316 -35.3367 -42.8477 0.0001 0.0817 -0.0005 -2.4263 4.9686 -2.5424 0.0001 0.0817 -0.0005 -2.2824 -0.0007 1.1251 1.0412 -0.0009 -2.6750 2.8574 -0.0005 -0.9235 -0.0002 -377.3304 -215.2874 -124.4002 0.0006 0.8781 -0.0026 0.0032 -0.1126 0.0003 -94.5746 -97.1778 -52.6455 0.0002 -0.1572 0.0003 0 0 0 0 0 0 0 0 0 0 0 0 0 98.0503064 AuxInfo=1/0/N:6,7,4,5,3,1,2/E:(1,2)(3,4)(6,7)/CRV:1.3,2.3/rA:13FFCCCC3C3HHHHHH/rB:;s1s2;s3;s3;s4;s5s6;s4;s4;s5;s5;s6;s7;/rC:;;;;;;;;;;;;; 0.000000 2.281383 0.000000 1.444152 1.441731 0.000000 2.457267 2.465914 1.545654 0.000000 2.457269 2.465912 1.545654 2.514959 0.000000 3.410045 3.491898 2.401073 1.519605 2.393228 0.000000 3.410060 3.491886 2.401074 2.393227 1.519606 1.359201 0.000000 3.210594 2.472451 2.189395 1.105435 3.236254 2.195996 3.134036 0.000000 2.455964 3.153571 2.189578 1.104870 3.292609 2.200852 3.169101 1.782790 0.000000 2.455977 3.153578 2.189586 3.292615 1.104871 3.169092 2.200865 4.153307 3.825332 0.000000 3.210588 2.472438 2.189386 3.236248 1.105433 3.134048 2.195983 3.678522 4.153295 1.782791 0.000000 4.382123 4.481713 3.453650 2.297807 3.447194 1.093650 2.182833 2.728275 2.709813 4.169747 4.135428 0.000000 4.382143 4.481697 3.453651 3.447193 2.297807 2.182833 1.093649 4.135412 4.169760 2.709829 2.728261 2.625580 0.000000 4.2350091 2.2464462 2.1142322 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= 82 82 82 82 82 MxSgAt= 13 MxSgA2= 13. 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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 13 13 13 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= 1485 NPrTT= 7668 LenC2= 1462 LenP2D= 5731. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 82 RedAO= T EigKep= 3.86D-03 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 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= 82 82 82 82 82 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -393.217182025381 -393.262387154394 -0.045205129013 -393.348751020334 -0.086363865939 -393.348860371264 -0.000109350930 -393.349845107739 -0.000984736475 -393.349852734627 -0.000007626888 -393.349853748270 -0.000001013643 -393.349968169471 -0.000114421201 -393.349968243948 -0.000000074477 -393.349968242972 0.000000000976 -393.349968248538 -0.000000005567 -393.349968248752 -0.000000000213 -393.349968248755 -0.000000000004 -393.349968248759 -0.000000000004 -393.349968249 14 3.922740030985e+02 -1.562136792460e+03 4.586111425377e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=6734554. IVT= 39732 IEndB= 39732 NGot= 939524096 MDV= 933692459 LenX= 933692459 LenY= 933685294 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= 3403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.58297048e-01 7.93062192e-05 1.98268510e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 9 9 6 6 6 6 6 1 1 1 1 1 1 0.030870282 -0.000009262 -0.058236342 0.053809465 -0.000004141 0.044889561 -0.052482798 -0.000020949 0.016452071 -0.007980334 -0.011484258 -0.003503826 -0.007983236 0.011489833 -0.003457511 -0.012298945 -0.013312530 -0.000106218 -0.012348701 0.013332297 -0.000125963 0.004901240 -0.004195393 0.005225108 0.005733995 -0.006286555 -0.002304546 0.005739235 0.006315184 -0.002336607 0.004901478 0.004194816 0.005222112 -0.006436430 -0.007007356 -0.000858184 -0.006425251 0.006988313 -0.000859654 0.058236342 0.018831462 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -393.364798908222 -393.364887472923 -0.000088564701 -393.364883918977 0.000003553946 -393.364888981614 -0.000005062637 -393.364948350342 -0.000059368729 -393.364948408819 -0.000000058477 -393.364948416096 -0.000000007277 -393.364948423166 -0.000000007070 -393.364948423482 -0.000000000316 -393.364948423499 -0.000000000018 -393.364948423499 0.000000000000 -393.364948423 11 3.915433361768e+02 -1.541728401999e+03 4.489737475552e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=6734554. IVT= 39732 IEndB= 39732 NGot= 939524096 MDV= 933692459 LenX= 933692459 LenY= 933685294 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= 3403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -24.265865 -24.264799 -10.062862 -9.921319 -9.921309 -9.920320 -9.919817 -1.116986 -1.066352 -0.790251 -0.674029 -0.652099 -0.539458 -0.512624 -0.482224 -0.475082 -0.404293 -0.402917 -0.389057 -0.388668 -0.359640 -0.335500 -0.331713 -0.323508 -0.316553 -0.282950 -0.232770 -0.035328 0.028827 0.046158 0.104842 0.112782 0.113471 0.128015 0.142142 0.143424 0.160053 0.191331 0.214473 0.232382 0.268352 0.277162 0.282894 0.318455 0.322378 0.346169 0.364132 0.381112 0.382021 0.384942 0.408589 0.420658 0.455210 0.465648 0.544114 0.607883 0.650736 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-0.02530 0.01136 -0.01742 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 H 1S 2S 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 H 1S|2S|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S 1.13101 0.86131 1.02592 0.91837 1.29727 1.42362 1.19028 0.45057 0.50266 0.40806 1.13101 0.86130 1.02601 0.91731 1.26943 1.42339 1.21902 0.43434 0.50402 0.42305 1.17487 0.81379 0.80381 0.37757 0.75141 0.96336 0.60981 0.07859 0.05557 0.01888 1.17424 0.81425 0.73135 0.64577 0.85998 0.88561 0.95284 0.07411 0.11671 0.25006 1.17424 0.81425 0.73135 0.64577 0.85998 0.88560 0.95284 0.07412 0.11670 0.25006 1.17447 0.81423 0.75849 0.48873 0.89622 0.92221 0.76025 0.09863 0.05320 0.23680 1.17447 0.81423 0.75849 0.48873 0.89621 0.92221 0.76025 0.09861 0.05322 0.23680 0.50483 0.24704 0.50519 0.24467 0.50519 0.24466 0.50483 0.24704 0.51317 0.24416 0.51317 0.24416 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 F F C C C C C H H H H H H -0.209064 -0.208871 0.352335 -0.504914 -0.504914 -0.203226 -0.203227 0.248131 0.250146 0.250148 0.248129 0.242663 0.242663 0.00000 -1.16061657e+00 5.45821722e-05 6.30277561e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9500 0.0001 0.1602 2.9543 -43.3548 -34.6175 -43.5044 0.0003 -0.0702 -0.0006 -2.8625 5.8747 -3.0122 0.0003 -0.0702 -0.0006 -5.3817 -0.0014 -5.6086 0.7251 -0.0003 -2.8380 2.4374 -0.0007 -1.8313 0.0000 -404.1414 -220.1441 -132.6009 0.0045 -0.3220 0.0033 0.0035 -0.2737 0.0016 -99.0348 -105.2154 -54.3095 -0.0002 -0.1606 0.0022 0 -393.3649484 7.778E-9 1.864E-5 -2.1282286,4.3677307,-2.2395021,0.0002576,-0.0522174,-0.00048 C01 [X(C5H6F2)] -1.1606166 0.0000546 0.0630278 @ -0.000030784 0.000000063 0.000030060 0.000030510 -0.000000135 0.000033580 -0.000024877 0.000000034 -0.000077766 0.000027905 -0.000003044 -0.000005024 0.000027567 0.000002777 0.000000691 -0.000011541 0.000016458 0.000011601 -0.000011267 -0.000016374 0.000002981 0.000001282 0.000008367 -0.000003043 -0.000007691 0.000000514 -0.000003293 -0.000009192 -0.000001980 -0.000002952 0.000002658 -0.000006773 -0.000002383 0.000002759 -0.000000471 0.000008029 0.000002671 0.000000565 0.000007519 98.0503064 AuxInfo=1/0/N:6,7,4,5,3,1,2/E:(1,2)(3,4)(6,7)/CRV:1.3,2.3/rA:13FFCCCC3C3HHHHHH/rB:;s1s2;s3;s3;s4;s5s6;s4;s4;s5;s5;s6;s7;/rC:;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000144816 EM64L-G09RevD.01 22-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 33 C1[X(C5H6F2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 98.0503064 0 1 AuxInfo=1/0/N:6,7,4,5,3,1,2/E:(1,2)(3,4)(6,7)/CRV:1.3,2.3/rA:13FFCCCC3C3HHHHHH/rB:;s1s2;s3;s3;s4;s5s6;s4;s4;s5;s5;s6;s7;/rC:;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15043.inp" -scrdir="/scratch/" chk=000144816-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 000144816 1 2 3 4 5 6 7 8 9 10 11 12 13 19 19 12 12 12 12 12 1 1 1 1 1 1 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 0 0 0 0 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 (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| 0.000075 0.000019 0.024436 0.012186 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.033572e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 307.8463931166 82 192 82 27 27 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 13 13 13 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 98.0503064 AuxInfo=1/0/N:6,7,4,5,3,1,2/E:(1,2)(3,4)(6,7)/CRV:1.3,2.3/rA:13FFCCCC3C3HHHHHH/rB:;s1s2;s3;s3;s4;s5s6;s4;s4;s5;s5;s6;s7;/rC:;;;;;;;;;;;;; 0.000000 2.281382 0.000000 1.444151 1.441731 0.000000 2.457267 2.465914 1.545655 0.000000 2.457269 2.465912 1.545655 2.514960 0.000000 3.410044 3.491898 2.401073 1.519605 2.393227 0.000000 3.410060 3.491886 2.401074 2.393227 1.519605 1.359201 0.000000 3.210593 2.472451 2.189395 1.105435 3.236254 2.195996 3.134037 0.000000 2.455964 3.153571 2.189578 1.104870 3.292610 2.200852 3.169102 1.782791 0.000000 2.455977 3.153577 2.189585 3.292615 1.104871 3.169091 2.200865 4.153307 3.825332 0.000000 3.210587 2.472438 2.189386 3.236248 1.105433 3.134048 2.195982 3.678522 4.153296 1.782791 0.000000 4.382123 4.481713 3.453650 2.297807 3.447195 1.093650 2.182834 2.728276 2.709814 4.169747 4.135428 0.000000 4.382142 4.481696 3.453650 3.447193 2.297807 2.182833 1.093649 4.135412 4.169760 2.709828 2.728260 2.625580 0.000000 C5H6F2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 98.0503064 AuxInfo=1/0/N:6,7,4,5,3,1,2/E:(1,2)(3,4)(6,7)/CRV:1.3,2.3/rA:13FFCCCC3C3HHHHHH/rB:;s1s2;s3;s3;s4;s5s6;s4;s4;s5;s5;s6;s7;/rC:;;;;;;;;;;;;; 4.2350091 2.2464470 2.1142326 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= 1485 NPrTT= 7668 LenC2= 1462 LenP2D= 5731. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 82 RedAO= T EigKep= 3.86D-03 NBF= 82 NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 82 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= 82 82 82 82 82 MxSgAt= 13 MxSgA2= 13. 1 Closed 1 0 1 -393.237728324412 -393.271017952945 -0.033289628533 -393.359329542562 -0.088311589617 -393.363137678578 -0.003808136016 -393.364859861627 -0.001722183049 -393.364885042483 -0.000025180855 -393.364886018909 -0.000000976427 -393.364949411463 -0.000063392554 -393.364949464140 -0.000000052677 -393.364949473874 -0.000000009735 -393.364949483584 -0.000000009709 -393.364949484687 -0.000000001103 -393.364949484691 -0.000000000004 -393.364949484695 -0.000000000004 -393.364949485 14 3.915433362329e+02 -1.541728445320e+03 4.489737664854e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=6734690. IVT= 39868 IEndB= 39868 NGot= 939524096 MDV= 933692323 LenX= 933692323 LenY= 933685158 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= 3403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 13. Will process 14 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111 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= 939523880 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=6720041. 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= 3403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 39 vectors produced by pass 0 Test12= 3.54D-15 2.38D-09 XBig12= 9.23D+01 7.95D+00. AX will form 39 AO Fock derivatives at one time. 39 vectors produced by pass 1 Test12= 3.54D-15 2.38D-09 XBig12= 2.58D+01 1.60D+00. 39 vectors produced by pass 2 Test12= 3.54D-15 2.38D-09 XBig12= 9.81D-02 7.51D-02. 39 vectors produced by pass 3 Test12= 3.54D-15 2.38D-09 XBig12= 1.78D-05 9.02D-04. 23 vectors produced by pass 4 Test12= 3.54D-15 2.38D-09 XBig12= 1.04D-09 6.52D-06. 4 vectors produced by pass 5 Test12= 3.54D-15 2.38D-09 XBig12= 1.57D-13 6.11D-08. 1 vectors produced by pass 6 Test12= 3.54D-15 2.38D-09 XBig12= 1.36D-16 3.24D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 184 with 42 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 49.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 51.418 0.000 58.489 0.405 0.000 37.887 75.990 0.000 109.427 0.859 -0.001 63.602 (Enter /mnt/data/applications/G09/g09/l716.exe) PT175.600S 2017-07-22T00:03:46.000+02:00 -24.26587 -24.26480 -10.06286 -9.92132 -9.92131 -9.92032 -9.91982 -1.11699 -1.06635 -0.79025 -0.67403 -0.65210 -0.53946 -0.51262 -0.48222 -0.47508 -0.40429 -0.40292 -0.38906 -0.38867 -0.35964 -0.33550 -0.33171 -0.32351 -0.31655 -0.28295 -0.23277 -0.03533 0.02883 0.04616 0.10484 0.11278 0.11347 0.12801 0.14214 0.14342 0.16005 0.19133 0.21447 0.23238 0.26835 0.27716 0.28289 0.31845 0.32238 0.34617 0.36413 0.38111 0.38202 0.38494 0.40859 0.42066 0.45521 0.46565 0.54411 0.60788 0.65074 0.74452 0.84207 0.86170 0.88640 0.90241 0.94726 0.96836 1.03973 1.05638 1.09098 1.10903 1.12714 1.14075 1.16796 1.28613 1.31925 1.83738 2.04496 22.32061 22.43105 22.57776 22.61035 22.67610 52.95683 53.02453 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 F F C C C C C H H H H H H -0.209063 -0.208872 0.352339 -0.504915 -0.504914 -0.203227 -0.203228 0.248131 0.250146 0.250148 0.248129 0.242663 0.242664 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 F F C C C C C -0.209063 -0.208872 0.352339 -0.006638 -0.006638 0.039436 0.039436 0.00000 1.16026398e+00 1.18128141e-06 -6.91986444e-02 5.14179080e+01 -6.10543811e-07 5.84888710e+01 4.05126843e-01 -9.43670621e-05 3.78871782e+01 -5.4046 0.0011 0.0013 0.0013 6.2461 20.1266 28.0888 301.2062 370.6140 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 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 27.8375 301.2057 370.6115 373.3225 413.6387 453.0065 594.7151 661.7867 770.4343 775.6326 818.3604 917.4424 955.6715 964.6833 978.5011 1030.9228 1083.8632 1116.0926 1127.3705 1175.6874 1221.2360 1270.7041 1317.6529 1339.8891 1443.7445 1449.2904 1637.9409 3010.4525 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