Gaussian 09 GINC-KIMIK2020 CBGUSER 000140764 EM64L-G09RevD.01 13-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 256.0502255999999 0 1 AuxInfo=1/0/N:12,13,15,11,16,14,1,2,6,7,8,3,4,5,9,10/E:(7,8)(9,10,11)(12,13,14)/CRV:2.3,3.3,15.1,16.1/rA:18FFFFFFFFO1O1CCC3CC3CHH/rB:;;;;;;;;;s1s2;;s9s11s12;s3s4s5s11;s10s12;s6s7s8s15;s12;s12;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20021.inp" -scrdir="/scratch/" chk=000140764.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 000140764 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 19 19 19 19 19 19 19 16 16 12 12 12 12 12 12 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 7 8 9 10 11 11 12 12 12 12 15 11 11 14 14 14 16 16 16 13 15 13 14 13 15 17 18 16 1.3596 1.3618 1.3501 1.3494 1.3516 1.3566 1.3566 1.357 1.2313 1.23 1.5145 1.5081 1.5154 1.5142 1.0949 1.0947 1.5024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 2 2 13 13 13 13 15 15 17 9 9 11 3 3 3 4 4 5 10 10 12 6 6 6 7 7 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 2 13 14 13 14 14 15 17 18 17 18 18 11 12 12 4 5 11 5 11 11 12 16 16 7 8 15 8 15 15 106.0201 111.2166 108.8988 110.3377 108.2332 111.9165 115.8852 108.5015 107.4063 106.875 108.9362 109.1025 120.4626 122.1597 117.2853 107.968 107.6348 111.2993 107.5286 111.7474 110.4849 122.8117 120.9061 116.2467 106.9873 106.8782 111.7612 106.8308 111.8573 112.1872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 2 2 14 14 1 1 1 2 2 2 13 13 13 15 15 17 17 18 18 13 13 17 17 18 18 10 10 10 12 12 12 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 9 12 9 12 9 12 3 4 5 3 4 5 3 4 5 9 11 9 11 9 11 10 16 10 16 10 16 6 7 8 6 7 8 -28.6349 147.9449 -145.9972 30.5825 93.4181 -90.0021 -176.6258 62.5774 -57.1039 -61.7975 177.4057 57.7244 60.0035 -60.7933 179.5254 -32.8737 150.6088 -153.0472 30.4352 89.1414 -87.3761 -3.8898 178.2612 117.1604 -60.6886 -125.0889 57.0621 -177.8942 62.1674 -57.8667 -0.0011 -119.9396 120.0263 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 90 108 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 18 18 18 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= 5050 NPrTT= 27370 LenC2= 4376 LenP2D= 14998. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.85D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00129 0.00150 0.00186 0.00540 0.00888 0.02792 0.03097 0.04749 0.05974 0.06169 0.08287 0.08556 0.09349 0.09930 0.10564 0.11661 0.13749 0.14717 0.19769 0.20820 0.21991 0.23505 0.24426 0.24875 0.24954 0.25072 0.25339 0.25589 0.26091 0.27409 0.28699 0.29272 0.30933 0.31084 0.31995 0.32882 0.34417 0.34561 0.46085 0.48518 0.52497 0.53246 0.53740 0.53947 0.54634 0.55554 0.90016 0.91619 RFO step: Lambda=-1.78099158D-08. 1 2 3 0.00187674 0.00000183 0.00000000 0.00000118 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 2.65514 2.70506 2.67229 2.63997 2.63512 2.67777 2.67821 2.62092 2.34695 2.34141 2.96911 2.95333 2.87854 2.89605 2.08753 2.09449 2.95905 1.88157 1.92105 1.88897 1.89145 1.87320 2.00359 1.96051 1.96514 1.89025 1.89858 1.88079 1.86425 2.08730 2.15927 2.03646 1.88771 1.88571 1.90801 1.89887 1.93018 1.95175 2.20685 2.10696 1.96937 1.86569 1.89071 1.92166 1.88998 1.91916 1.97317 -0.33770 2.78537 -2.39142 0.73165 1.79838 -1.36173 -3.11541 1.09119 -1.02795 -1.08901 3.11759 0.99845 1.01446 -1.06212 3.10193 -1.19037 1.97059 2.94218 -0.18005 0.88475 -2.23748 -0.13167 3.01338 2.05585 -1.08228 -2.21233 0.93273 -2.14071 2.09121 -0.02339 0.99764 -1.05363 3.11496 -0.00002 0.00003 -0.00004 0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00003 0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00003 0.00002 -0.00010 0.00006 0.00000 0.00005 -0.00002 0.00007 0.00012 0.00002 0.00006 -0.00007 -0.00006 0.00000 0.00003 -0.00002 0.00004 0.00002 -0.00007 -0.00008 -0.00008 0.00006 -0.00018 0.00033 -0.00001 0.00002 -0.00001 -0.00001 0.00005 -0.00001 0.00000 0.00001 -0.00003 -0.00002 -0.00009 -0.00003 0.00012 0.00002 0.00000 -0.00014 -0.00005 0.00021 -0.00003 0.00005 -0.00012 0.00001 -0.00016 0.00000 -0.00017 0.00047 0.00042 0.00044 0.00046 0.00042 0.00044 0.00049 0.00044 0.00046 -0.00011 0.00007 0.00026 0.00043 0.00028 0.00046 -0.00146 -0.00124 -0.00176 -0.00154 -0.00169 -0.00147 -0.00066 -0.00073 -0.00079 -0.00087 -0.00094 -0.00099 -0.00001 0.00004 -0.00007 0.00006 0.00000 0.00003 -0.00002 -0.00001 -0.00002 0.00000 0.00004 -0.00007 -0.00001 -0.00007 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00006 -0.00001 -0.00004 -0.00001 0.00005 -0.00012 0.00002 0.00002 0.00007 -0.00004 -0.00002 0.00006 -0.00005 0.00003 0.00004 -0.00005 0.00000 -0.00002 -0.00001 -0.00003 0.00001 0.00002 -0.00001 -0.00003 0.00003 0.00002 -0.00005 0.00004 0.00012 0.00005 0.00013 0.00006 0.00019 0.00012 0.00010 0.00010 0.00012 0.00011 0.00011 0.00013 0.00007 0.00007 0.00009 0.00085 0.00092 0.00087 0.00095 0.00098 0.00105 -0.00120 -0.00123 -0.00130 -0.00134 -0.00130 -0.00133 -0.00048 -0.00046 -0.00047 -0.00045 -0.00043 -0.00044 -0.00001 0.00001 -0.00007 0.00006 0.00003 0.00005 -0.00012 0.00005 -0.00001 0.00005 0.00002 0.00000 0.00011 -0.00004 0.00006 -0.00005 -0.00006 0.00000 0.00002 0.00004 0.00003 -0.00001 -0.00008 -0.00003 -0.00020 0.00007 -0.00016 0.00040 -0.00005 0.00001 0.00005 -0.00006 0.00008 0.00003 -0.00005 0.00001 -0.00005 -0.00003 -0.00012 -0.00002 0.00014 0.00002 -0.00003 -0.00011 -0.00004 0.00015 0.00000 0.00018 -0.00006 0.00014 -0.00010 0.00019 -0.00005 0.00056 0.00052 0.00056 0.00058 0.00053 0.00057 0.00056 0.00051 0.00055 0.00074 0.00099 0.00113 0.00138 0.00126 0.00151 -0.00266 -0.00247 -0.00306 -0.00287 -0.00299 -0.00280 -0.00114 -0.00119 -0.00125 -0.00132 -0.00136 -0.00143 2.65513 2.70507 2.67221 2.64003 2.63514 2.67782 2.67809 2.62098 2.34694 2.34146 2.96913 2.95334 2.87865 2.89601 2.08759 2.09444 2.95899 1.88157 1.92107 1.88901 1.89149 1.87318 2.00351 1.96048 1.96494 1.89032 1.89841 1.88119 1.86420 2.08730 2.15932 2.03640 1.88780 1.88574 1.90796 1.89888 1.93013 1.95173 2.20673 2.10694 1.96951 1.86570 1.89068 1.92155 1.88995 1.91931 1.97317 -0.33752 2.78531 -2.39128 0.73155 1.79857 -1.36178 -3.11485 1.09171 -1.02739 -1.08843 3.11812 0.99902 1.01502 -1.06161 3.10247 -1.18963 1.97158 2.94331 -0.17867 0.88601 -2.23597 -0.13434 3.01091 2.05279 -1.08515 -2.21533 0.92992 -2.14185 2.09002 -0.02464 0.99632 -1.05499 3.11353 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000011 0.006482 0.001877 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.858043e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 4 5 6 7 8 9 10 11 11 12 12 12 12 15 11 11 14 14 14 16 16 16 13 15 13 14 13 15 17 18 16 1.405 1.4315 1.4141 1.397 1.3944 1.417 1.4172 1.3869 1.242 1.239 1.5712 1.5628 1.5233 1.5325 1.1047 1.1084 1.5659 -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 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 1 1 1 2 2 13 13 13 13 15 15 17 9 9 11 3 3 3 4 4 5 10 10 12 6 6 6 7 7 8 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 2 13 14 13 14 14 15 17 18 17 18 18 11 12 12 4 5 11 5 11 11 12 16 16 7 8 15 8 15 15 107.806 110.0678 108.2299 108.3723 107.3262 114.7974 112.3287 112.5945 108.3033 108.7804 107.7613 106.8136 119.5933 123.7169 116.6806 108.158 108.043 109.3207 108.7974 110.5912 111.8273 126.4433 120.72 112.8364 106.896 108.3296 110.1031 108.288 109.9598 113.0544 -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 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 1 1 2 2 14 14 1 1 1 2 2 2 13 13 13 15 15 17 17 18 18 13 13 17 17 18 18 10 10 10 12 12 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 9 12 9 12 9 12 3 4 5 3 4 5 3 4 5 9 11 9 11 9 11 10 16 10 16 10 16 6 7 8 6 7 -19.3487 159.5899 -137.0184 41.9203 103.0397 -78.0217 -178.5001 62.5205 -58.8971 -62.3958 178.6248 57.2072 58.1242 -60.8551 177.7272 -68.203 112.9066 168.5746 -10.3159 50.6923 -128.1982 -7.5443 172.6542 117.7916 -62.0098 -126.7572 53.4413 -122.6538 119.8175 -1.3399 57.1604 -60.3683 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.0502255999999 AuxInfo=1/0/N:12,13,15,11,16,14,1,2,6,7,8,3,4,5,9,10/E:(7,8)(9,10,11)(12,13,14)/CRV:2.3,3.3,15.1,16.1/rA:18FFFFFFFFO1O1CCC3CC3CHH/rB:;;;;;;;;;s1s2;;s9s11s12;s3s4s5s11;s10s12;s6s7s8s15;s12;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.173693 0.000000 3.523613 2.756125 0.000000 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S 1.13099 0.86123 1.03079 0.91033 1.26604 1.26796 1.39525 0.38258 0.38602 0.48080 1.13097 0.86126 1.02761 0.91233 1.42093 1.33947 1.17541 0.48336 0.43130 0.34486 1.13098 0.86125 1.03124 0.89688 1.29422 1.23776 1.40507 0.41181 0.37452 0.48256 1.13099 0.86122 1.03419 0.89502 1.40443 1.35566 1.17188 0.48108 0.44394 0.32565 1.13099 0.86122 1.03378 0.89660 1.17468 1.35980 1.39734 0.33399 0.45197 0.46762 1.13097 0.86126 1.02986 0.89957 1.41698 1.32792 1.19314 0.48410 0.43717 0.34648 1.13100 0.86124 1.03226 0.90199 1.22841 1.29710 1.40441 0.36900 0.40771 0.48483 1.13100 0.86124 1.03236 0.90171 1.37693 1.27796 1.27483 0.46471 0.40226 0.39554 1.13260 0.85901 0.99018 0.85976 1.37296 1.04203 0.93642 0.40789 0.20067 0.27310 1.13260 0.85902 0.99019 0.86022 1.32977 0.97353 1.04932 0.40163 0.27198 0.21651 1.17443 0.81374 0.79409 0.37698 0.89611 0.80038 0.78532 0.08217 0.06012 0.06182 1.17411 0.81414 0.72603 0.67537 0.86699 0.94805 0.93297 0.08520 0.19946 0.17392 1.17451 0.81383 0.79050 0.35309 0.91983 0.84062 0.74149 0.04858 0.05444 0.13404 1.17460 0.81390 0.82970 0.18938 0.75719 0.80323 0.83047 0.07570 0.08938 0.08013 1.17452 0.81391 0.79923 0.32050 0.90473 0.75926 0.84042 0.07285 0.11286 0.06788 1.17465 0.81379 0.82549 0.24007 0.87848 0.76628 0.73088 0.09255 0.07953 0.08182 0.50277 0.20158 0.49837 0.19041 0.1728 -1.4742 2.2647 2.7078 -98.4685 -93.0824 -89.7559 1.1738 3.5550 4.4231 -4.6996 0.6866 4.0130 1.1738 3.5550 4.4231 -16.4202 -11.4155 0.4341 1.6280 0.4105 -0.5073 -1.9648 0.1826 4.8618 3.3575 -3379.3710 -570.5556 -460.3659 -2.8107 12.0385 7.5802 7.6631 8.0477 11.2869 -649.5647 -635.0423 -169.0824 4.7523 3.8767 1.1546 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.0502255999999 AuxInfo=1/0/N:12,13,15,11,16,14,1,2,6,7,8,3,4,5,9,10/E:(7,8)(9,10,11)(12,13,14)/CRV:2.3,3.3,15.1,16.1/rA:18FFFFFFFFO1O1CCC3CC3CHH/rB:;;;;;;;;;s1s2;;s9s11s12;s3s4s5s11;s10s12;s6s7s8s15;s12;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.291999 0.000000 3.636535 2.827560 0.000000 2.845895 3.647381 2.276547 0.000000 2.833103 2.813362 2.272819 2.269699 0.000000 6.506735 4.984802 4.204108 5.942361 6.315023 0.000000 6.737146 5.706954 5.460042 6.557399 7.406600 2.276808 0.000000 7.299249 6.388951 5.052476 6.183525 7.264876 2.273240 2.272833 0.000000 2.707284 3.479258 4.024423 3.426621 4.653403 5.290065 4.741900 5.473141 0.000000 4.952059 4.721106 3.289332 3.643341 5.170106 3.413003 3.393595 2.750178 3.197679 0.000000 1.405038 1.431457 2.429932 2.435124 2.451017 5.152157 5.613544 6.062074 2.436877 3.900082 0.000000 3.801814 2.875877 3.093987 3.997892 4.613153 2.955904 2.983605 3.812799 2.441929 2.477847 2.634050 0.000000 2.440847 2.436282 3.006540 3.047764 3.861205 4.411067 4.334862 5.000067 1.241954 2.881177 1.571185 1.523258 0.000000 2.406334 2.413299 1.414113 1.397013 1.394443 5.290086 6.164759 6.037626 3.454849 3.814133 1.562836 3.396399 2.640229 0.000000 4.852889 4.155017 3.269443 4.148025 5.222107 2.446452 2.444504 2.465041 3.130601 1.239022 3.664893 1.532525 2.538256 3.902919 0.000000 6.269640 5.199233 4.351094 5.608638 6.465214 1.417014 1.417246 1.386933 4.541788 2.443215 5.017372 2.581320 3.936264 5.242052 1.565859 0.000000 3.994051 2.432986 2.769524 4.224476 4.314589 2.635160 3.373378 4.096515 3.335705 3.153677 2.689434 1.104671 2.198549 3.305018 2.158469 2.826505 0.000000 4.365498 3.464714 4.184001 4.987483 5.572952 3.202467 2.575643 4.048065 2.711928 3.187690 3.397836 1.108357 2.146903 4.403862 2.147883 2.743042 1.776815 0.000000 0.9243089 0.2830488 0.2695369 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= 163 163 163 163 163 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 5050 NPrTT= 27370 LenC2= 4413 LenP2D= 15073. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 2.61D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 161 161 161 161 161 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1177.44278600248 -1177.52067587136 -0.077889868875 -1177.70219691907 -0.181521047708 -1176.67146905523 1.030727863841 -1177.69149618981 -1.020027134584 -1177.80988372837 -0.118387538557 -1177.81033530473 -0.000451576363 -1177.81040041199 -0.000065107261 -1177.81042496198 -0.000024549986 -1177.81053256735 -0.000107605370 -1177.81053011391 0.000002453432 -1177.81053296616 -0.000002852246 -1177.81053299411 -0.000000027949 -1177.81053301322 -0.000000019112 -1177.81053301373 -0.000000000511 -1177.81053301390 -0.000000000172 -1177.81053301394 -0.000000000031 -1177.81053301 17 1.174568410987e+03 -5.337802158201e+03 1.711131447354e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884437. IVT= 101242 IEndB= 101242 NGot= 939524096 MDV= 847885640 LenX= 847885640 LenY= 847858303 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.79925211e-02 -5.80012258e-01 8.90994821e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 9 9 9 9 9 9 9 9 8 8 6 6 6 6 6 6 1 1 -0.027630741 0.033266458 0.001328441 0.010329546 -0.030568812 0.043241158 0.037291377 -0.036425547 -0.006250274 -0.003870790 0.025362878 -0.037826715 -0.039099241 -0.018391760 0.015165108 -0.008479211 -0.024876490 0.043026692 0.029405954 0.033454458 0.006137988 0.008131045 -0.027194359 -0.033584714 -0.007106267 0.021612241 -0.009351139 0.008994452 0.009221235 -0.022682211 0.010687572 0.005138878 -0.014808659 -0.006617783 -0.009094913 -0.000831555 0.030361396 0.008960628 -0.000041465 -0.013126661 0.005148696 0.003414434 -0.032417197 0.013118653 -0.002963355 0.000000431 0.003225566 -0.003741467 0.001415827 -0.008571882 0.009426932 0.001730289 -0.003385928 0.010340800 0.043241158 0.020525382 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1177.84157917661 -1177.84173235866 -0.000153182049 -1177.84173152690 0.000000831759 -1177.84173305138 -0.000001524480 -1177.84177947882 -0.000046427437 -1177.84177920962 0.000000269200 -1177.84177970277 -0.000000493144 -1177.84177972603 -0.000000023264 -1177.84177977700 -0.000000050969 -1177.84177977749 -0.000000000495 -1177.84177977749 0.000000000006 -1177.84177977750 -0.000000000007 -1177.84177978 12 1.173091123898e+03 -5.312667576959e+03 1.699769408316e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884437. IVT= 101242 IEndB= 101242 NGot= 939524096 MDV= 847885640 LenX= 847885640 LenY= 847858303 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= 13530 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 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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 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 V V -24.358334 -24.356631 -24.356204 -24.349201 -24.348460 -24.348299 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5PX 5PY 5PZ 6PX 6PY 6PZ 3 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S 1.13104 0.86120 1.03339 0.91666 1.21760 1.28304 1.40387 0.37711 0.41237 0.49067 1.13104 0.86123 1.03037 0.92171 1.41465 1.32761 1.16046 0.49929 0.44339 0.36838 1.13104 0.86121 1.03274 0.91306 1.22683 1.26595 1.41243 0.39631 0.41636 0.49714 1.13105 0.86118 1.03653 0.90710 1.40800 1.34508 1.15085 0.48897 0.45365 0.33756 1.13105 0.86118 1.03632 0.90796 1.17311 1.32360 1.40788 0.35524 0.43983 0.48234 1.13105 0.86122 1.03266 0.91381 1.41040 1.17445 1.31850 0.49855 0.36487 0.44829 1.13105 0.86121 1.03289 0.91250 1.33043 1.28067 1.29191 0.45131 0.42930 0.43404 1.13104 0.86118 1.03604 0.90535 1.30434 1.39495 1.20859 0.42220 0.48237 0.37057 1.13263 0.85899 0.99195 0.86170 1.35849 1.05962 0.92308 0.41018 0.19259 0.29671 1.13262 0.85900 0.99036 0.86678 1.27607 0.96986 1.09866 0.38975 0.32150 0.19730 1.17470 0.81373 0.79140 0.46207 0.83950 0.79326 0.74753 0.07803 0.05184 0.05849 1.17416 0.81416 0.72524 0.69833 0.87233 0.95110 0.90450 0.10928 0.22630 0.13308 1.17462 0.81385 0.79450 0.37012 0.90357 0.84947 0.70367 0.03899 0.03139 0.14819 1.17484 0.81390 0.82476 0.26883 0.71097 0.77991 0.80616 0.06997 0.08293 0.07868 1.17464 0.81394 0.80174 0.34232 0.86017 0.71301 0.88303 0.06750 0.14270 0.03036 1.17489 0.81370 0.81986 0.32930 0.85950 0.71807 0.70469 0.09119 0.07177 0.07324 0.49690 0.18293 0.49340 0.19262 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 F F F F F F F F O O C C C C C C H H -0.126957 -0.158112 -0.153077 -0.119987 -0.118512 -0.153785 -0.155318 -0.116620 -0.085929 -0.101910 0.189484 -0.608481 0.171643 0.389044 0.170579 0.343798 0.320169 0.313972 0.00000 2.66727159e-01 -2.12167894e-01 9.19983290e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6780 -0.5393 2.3384 2.4937 -96.7054 -93.3597 -90.3652 2.9173 2.9493 2.2645 -3.2286 0.1171 3.1116 2.9173 2.9493 2.2645 -5.8712 -1.3345 12.6189 6.8089 6.8931 -1.6986 0.1239 5.6647 2.5620 0.7030 -3039.3358 -656.9648 -528.9910 67.9733 27.8044 74.7161 -38.3120 37.6759 -34.5362 -604.5544 -593.7445 -180.7150 -16.9688 5.2735 21.6431 0 -1177.8417798 9.711E-9 1.941E-5 -2.4004019,0.0870374,2.3133645,2.1689058,2.1927559,1.6836068 C01 [X(C6H2F8O2)] 0.2667272 -0.2121679 0.9199833 @ 0.000014778 -0.000004506 0.000008236 0.000004137 -0.000015470 0.000022745 -0.000031241 0.000027193 0.000012582 -0.000009978 0.000036726 -0.000030329 -0.000008300 0.000011062 0.000003712 -0.000004398 -0.000002853 -0.000010696 0.000006001 -0.000007121 -0.000006746 -0.000004655 -0.000004333 0.000007903 -0.000004932 0.000006432 0.000012671 -0.000009329 0.000010731 -0.000028314 -0.000028483 0.000025895 -0.000018042 0.000041289 0.000023799 0.000003954 0.000011975 0.000008408 -0.000023654 0.000036722 -0.000050346 0.000026352 0.000014805 -0.000040901 0.000030268 -0.000006078 0.000003231 -0.000013451 -0.000015332 -0.000015070 -0.000003876 -0.000006980 -0.000012877 0.000006684 256.0502255999999 AuxInfo=1/0/N:12,13,15,11,16,14,1,2,6,7,8,3,4,5,9,10/E:(7,8)(9,10,11)(12,13,14)/CRV:2.3,3.3,15.1,16.1/rA:18FFFFFFFFO1O1CCC3CC3CHH/rB:;;;;;;;;;s1s2;;s9s11s12;s3s4s5s11;s10s12;s6s7s8s15;s12;s12;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000140764 EM64L-G09RevD.01 13-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C6H2F8O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 256.0502255999999 0 1 AuxInfo=1/0/N:12,13,15,11,16,14,1,2,6,7,8,3,4,5,9,10/E:(7,8)(9,10,11)(12,13,14)/CRV:2.3,3.3,15.1,16.1/rA:18FFFFFFFFO1O1CCC3CC3CHH/rB:;;;;;;;;;s1s2;;s9s11s12;s3s4s5s11;s10s12;s6s7s8s15;s12;s12;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10968.inp" -scrdir="/scratch/" chk=000140764-Freq.chk nprocshared=4 mem=3GB #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 000140764 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 19 19 19 19 19 19 19 16 16 12 12 12 12 12 12 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1 1 1 1 1 1 1 1 0 0 0 0 0 0 0 0 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 (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| 0.000156 0.000056 0.062876 0.018705 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.099368e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1261.9652618322 164 392 164 63 63 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.0502255999999 AuxInfo=1/0/N:12,13,15,11,16,14,1,2,6,7,8,3,4,5,9,10/E:(7,8)(9,10,11)(12,13,14)/CRV:2.3,3.3,15.1,16.1/rA:18FFFFFFFFO1O1CCC3CC3CHH/rB:;;;;;;;;;s1s2;;s9s11s12;s3s4s5s11;s10s12;s6s7s8s15;s12;s12;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.291998 0.000000 3.636534 2.827560 0.000000 2.845895 3.647381 2.276548 0.000000 2.833103 2.813362 2.272819 2.269699 0.000000 6.506736 4.984803 4.204108 5.942362 6.315024 0.000000 6.737146 5.706954 5.460042 6.557399 7.406600 2.276808 0.000000 7.299249 6.388951 5.052476 6.183525 7.264876 2.273239 2.272833 0.000000 2.707284 3.479258 4.024423 3.426621 4.653403 5.290065 4.741900 5.473141 0.000000 4.952059 4.721105 3.289333 3.643342 5.170106 3.413002 3.393594 2.750177 3.197679 0.000000 1.405038 1.431456 2.429933 2.435124 2.451017 5.152157 5.613544 6.062074 2.436878 3.900082 0.000000 3.801814 2.875877 3.093987 3.997892 4.613154 2.955904 2.983605 3.812799 2.441929 2.477847 2.634050 0.000000 2.440847 2.436282 3.006540 3.047764 3.861206 4.411067 4.334861 5.000067 1.241954 2.881177 1.571186 1.523257 0.000000 2.406333 2.413298 1.414114 1.397014 1.394443 5.290087 6.164759 6.037626 3.454849 3.814134 1.562836 3.396399 2.640229 0.000000 4.852889 4.155017 3.269443 4.148025 5.222108 2.446452 2.444504 2.465041 3.130601 1.239022 3.664894 1.532525 2.538255 3.902919 0.000000 6.269640 5.199233 4.351094 5.608639 6.465214 1.417014 1.417246 1.386933 4.541787 2.443215 5.017372 2.581320 3.936263 5.242052 1.565859 0.000000 3.994051 2.432986 2.769524 4.224476 4.314589 2.635161 3.373378 4.096515 3.335705 3.153677 2.689434 1.104671 2.198549 3.305018 2.158469 2.826506 0.000000 4.365498 3.464714 4.184001 4.987483 5.572952 3.202468 2.575642 4.048065 2.711928 3.187689 3.397836 1.108357 2.146902 4.403862 2.147882 2.743042 1.776816 0.000000 C6H2F8O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 256.0502255999999 AuxInfo=1/0/N:12,13,15,11,16,14,1,2,6,7,8,3,4,5,9,10/E:(7,8)(9,10,11)(12,13,14)/CRV:2.3,3.3,15.1,16.1/rA:18FFFFFFFFO1O1CCC3CC3CHH/rB:;;;;;;;;;s1s2;;s9s11s12;s3s4s5s11;s10s12;s6s7s8s15;s12;s12;/rC:;;;;;;;;;;;;;;;;;; 0.9243090 0.2830488 0.2695369 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= 5050 NPrTT= 27370 LenC2= 4413 LenP2D= 15073. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 2.61D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 159 159 160 160 161 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1177.43830675764 -1177.50472231266 -0.066415555015 -1177.73719074030 -0.232468427644 -1176.72104201598 1.016148724322 -1177.72210551990 -1.001063503923 -1177.84026813728 -0.118162617377 -1177.84161368386 -0.001345546580 -1177.84168434751 -0.000070663657 -1177.84172959164 -0.000045244127 -1177.84173359043 -0.000003998790 -1177.84174906183 -0.000015471401 -1177.84174737406 0.000001687768 -1177.84174943027 -0.000002056202 -1177.84174942172 0.000000008547 -1177.84174944915 -0.000000027426 -1177.84174944996 -0.000000000816 -1177.84174944997 -0.000000000010 -1177.84174944998 -0.000000000004 -1177.84174945 18 1.173091348923e+03 -5.312667959482e+03 1.699769599277e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884701. IVT= 101506 IEndB= 101506 NGot= 402653184 MDV= 311014464 LenX= 311014464 LenY= 310987127 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= 13530 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 402652836 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93788917. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 1.12D-14 1.75D-09 XBig12= 1.04D+02 2.63D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 1.12D-14 1.75D-09 XBig12= 5.69D+01 1.07D+00. 54 vectors produced by pass 2 Test12= 1.12D-14 1.75D-09 XBig12= 2.65D-01 6.83D-02. 54 vectors produced by pass 3 Test12= 1.12D-14 1.75D-09 XBig12= 5.23D-04 2.89D-03. 54 vectors produced by pass 4 Test12= 1.12D-14 1.75D-09 XBig12= 2.22D-07 4.36D-05. 14 vectors produced by pass 5 Test12= 1.12D-14 1.75D-09 XBig12= 2.63D-11 4.61D-07. 3 vectors produced by pass 6 Test12= 1.12D-14 1.75D-09 XBig12= 7.70D-15 1.78D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 287 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 72.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 81.514 -3.119 64.594 1.105 -1.315 70.407 116.928 -5.573 114.777 6.981 -7.317 153.470 (Enter /mnt/data/applications/G09/g09/l716.exe) PT667.100S 2017-07-13T11:54:16.000+02:00 -24.35832 -24.35663 -24.35620 -24.34920 -24.34845 -24.34829 -24.34730 -24.34451 -18.84870 -18.84603 -10.21041 -10.19490 -10.14738 -10.08295 -10.07852 -9.98952 -1.24912 -1.23602 -1.20367 -1.17040 -1.16904 -1.16128 -1.15604 -1.15199 -1.05187 -1.04276 -0.79947 -0.77202 -0.71774 -0.67074 -0.62061 -0.59804 -0.58065 -0.57720 -0.56347 -0.56181 -0.55372 -0.53662 -0.52180 -0.51292 -0.47305 -0.45543 -0.44644 -0.44176 -0.43814 -0.43703 -0.43151 -0.42917 -0.41972 -0.41514 -0.41164 -0.40832 -0.40583 -0.40207 -0.39985 -0.39671 -0.39393 -0.39144 -0.38895 -0.38619 -0.36946 -0.29108 -0.28289 -0.16419 -0.15727 -0.06287 -0.02966 -0.00810 -0.00385 0.00711 0.02297 0.04613 0.05790 0.06034 0.08756 0.09826 0.10300 0.12779 0.13215 0.15717 0.18171 0.18229 0.21432 0.22813 0.23601 0.24684 0.27534 0.27583 0.29704 0.30406 0.32129 0.33449 0.35157 0.37000 0.40111 0.40807 0.41437 0.44161 0.45817 0.47710 0.51916 0.60159 0.60544 0.63819 0.65942 0.67508 0.69725 0.71274 0.72843 0.73820 0.74648 0.74943 0.76630 0.78211 0.78838 0.82252 0.83869 0.87052 0.87518 0.88210 0.91570 0.92022 0.92637 0.94378 0.96887 0.98808 1.00325 1.02490 1.04680 1.05934 1.08026 1.09140 1.10300 1.12247 1.13583 1.17317 1.20646 1.30593 1.58541 1.61598 1.74625 1.80848 1.82585 1.84554 1.87397 1.99733 2.08352 2.12744 22.15580 22.24826 22.35642 22.40242 22.44092 22.56904 41.44479 41.45377 52.85747 52.87568 52.88591 52.89971 52.91891 52.95497 52.98846 53.00715 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 F F F F F F F F O O C C C C C C H H -0.126965 -0.158141 -0.153085 -0.119998 -0.118494 -0.153779 -0.155311 -0.116618 -0.085940 -0.101960 0.189582 -0.608355 0.171571 0.389001 0.170689 0.343707 0.320124 0.313973 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 F F F F F F F F O O C C C C C C -0.126965 -0.158141 -0.153085 -0.119998 -0.118494 -0.153779 -0.155311 -0.116618 -0.085940 -0.101960 0.189582 0.025743 0.171571 0.389001 0.170689 0.343707 0.00000 2.63265926e-01 3.12166261e-01 8.92062200e-01 8.15139143e+01 -3.11922921e+00 6.45939017e+01 1.10532209e+00 -1.31486671e+00 7.04069556e+01 -5.8630 -5.1618 0.0005 0.0008 0.0012 3.2652 14.8926 20.7421 31.1085 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 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