Gaussian 09 GINC-KIMIK2033 CBGUSER 000140466 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 170.11450639999998 0 1 AuxInfo=1/0/N:10,11,12,13,6,7,8,9,4,5,3,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:21FFCC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1s2;s3;s3;s4;s5;s4;s5;s6;s7s10;s8;s9s12;s6;s7;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32399.inp" -scrdir="/scratch/" chk=000140466.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 000140466 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 19 19 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 13 3 3 4 5 6 8 7 9 10 14 11 15 12 16 13 17 11 18 19 13 20 21 1.3659 1.3662 1.5045 1.5045 1.351 1.4531 1.3509 1.4531 1.4672 1.0865 1.467 1.0865 1.3516 1.0865 1.3518 1.0864 1.355 1.0863 1.0862 1.4722 1.0895 1.0895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 2 2 4 3 3 6 3 3 7 4 4 10 5 5 11 4 4 12 5 5 13 6 6 11 7 7 10 8 8 13 9 9 12 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 2 4 5 4 5 5 6 8 8 7 9 9 10 14 14 11 15 15 12 16 16 13 17 17 11 18 18 10 19 19 13 20 20 12 21 21 103.8293 112.5385 112.5449 112.0382 112.0388 104.1074 119.9803 114.4869 122.0019 119.9825 114.4851 122.0032 122.1187 121.3633 115.5915 122.1268 121.3521 115.5944 123.4491 117.0287 119.4356 123.4467 117.0372 119.4297 124.7033 115.809 119.3921 124.6939 115.8147 119.3959 129.8886 116.9083 113.1591 129.8834 116.9118 113.1604 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 2 2 5 5 1 1 2 2 4 4 3 3 8 8 3 3 6 6 3 3 9 9 3 3 7 7 4 4 14 14 5 5 15 15 4 4 16 16 5 5 17 17 6 6 18 18 8 8 20 20 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 11 11 11 11 13 13 13 13 6 8 6 8 6 8 7 9 7 9 7 9 10 14 10 14 12 16 12 16 11 15 11 15 13 17 13 17 11 18 11 18 10 19 10 19 13 20 13 20 12 21 12 21 7 19 7 19 9 21 9 21 -164.4856 36.2829 -47.9222 152.8463 73.3521 -85.8794 164.4844 -36.279 47.9163 -152.8471 -73.3576 85.879 -5.4752 -173.9718 152.1585 -16.3382 38.7777 -144.6297 -119.9876 56.605 5.4766 173.9724 -152.1619 16.3339 -38.7774 144.6276 119.9933 -56.6016 -38.5991 144.9926 130.5176 -45.8907 38.5933 -144.994 -130.5211 45.8916 1.2828 178.6796 -175.2321 2.1648 -1.2864 -178.6723 175.2312 -2.1546 0.0048 -176.2885 176.2935 0.0002 0.0032 177.4679 -177.472 -0.0073 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 126 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 21 21 21 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= 23302 LenC2= 4313 LenP2D= 15648. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 9.38D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00976 0.01504 0.01712 0.01795 0.01809 0.02000 0.02040 0.02041 0.02101 0.02108 0.02160 0.02183 0.02339 0.02485 0.03076 0.05987 0.09431 0.11993 0.13195 0.13354 0.13714 0.15450 0.15622 0.15626 0.15630 0.15653 0.15777 0.15903 0.15970 0.18010 0.21068 0.21536 0.22136 0.22193 0.22673 0.28221 0.29254 0.30058 0.34064 0.34825 0.34869 0.34870 0.34915 0.35220 0.35220 0.35240 0.35249 0.35370 0.35472 0.36083 0.41546 0.51024 0.51739 0.51744 0.52739 0.53968 0.55999 RFO step: Lambda=-7.07566014D-07. 1 2 0.00060699 0.00000043 0.00000063 0.00000056 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.70534 2.70680 2.83200 2.83200 2.69880 2.69852 2.69879 2.69852 2.66462 2.07499 2.66462 2.07499 2.66440 2.07511 2.66441 2.07511 2.72026 2.07433 2.07433 2.72031 2.07434 2.07434 1.80013 1.96932 1.96932 1.96879 1.96879 1.79405 2.02912 2.02887 2.20559 2.02912 2.02886 2.20559 2.15912 2.05753 2.05597 2.15912 2.05753 2.05597 2.15969 2.05686 2.05594 2.15969 2.05687 2.05594 2.23248 2.02638 2.00507 2.23248 2.02638 2.00507 2.23207 2.02695 2.00490 2.23207 2.02695 2.00490 -2.68484 0.65450 -0.65332 2.68602 1.47205 -1.47180 2.68484 -0.65450 0.65332 -2.68602 -1.47205 1.47180 -0.48003 2.82101 2.44094 -0.54121 0.47912 -2.82279 -2.44187 0.53940 0.48003 -2.82100 -2.44094 0.54121 -0.47912 2.82279 2.44188 -0.53940 -0.27535 3.08823 2.70693 -0.21267 0.27535 -3.08823 -2.70693 0.21267 0.27628 -3.08740 -2.70507 0.21444 -0.27628 3.08740 2.70507 -0.21444 0.00000 -2.92188 2.92188 0.00000 0.00000 2.92187 -2.92187 0.00000 -0.00008 -0.00041 0.00004 0.00004 0.00004 0.00006 0.00004 0.00006 -0.00002 0.00006 -0.00002 0.00006 0.00010 0.00003 0.00009 0.00003 0.00002 0.00003 0.00003 -0.00005 0.00002 0.00002 0.00008 -0.00002 -0.00002 0.00001 0.00001 -0.00007 -0.00003 0.00002 0.00001 -0.00003 0.00002 0.00001 0.00007 -0.00006 -0.00001 0.00007 -0.00006 -0.00001 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00004 0.00000 0.00004 -0.00004 0.00000 0.00004 -0.00001 -0.00006 0.00006 0.00000 -0.00006 0.00006 -0.00006 -0.00009 0.00005 0.00001 0.00002 -0.00002 0.00006 0.00009 -0.00005 -0.00001 -0.00002 0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00002 0.00004 -0.00001 0.00001 0.00002 0.00002 -0.00002 -0.00002 -0.00002 -0.00004 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00004 0.00004 0.00000 0.00002 -0.00013 0.00009 0.00009 -0.00022 0.00053 -0.00022 0.00053 0.00011 0.00011 0.00011 0.00011 -0.00003 0.00006 -0.00003 0.00006 -0.00023 0.00007 0.00007 0.00024 0.00004 0.00004 0.00013 -0.00005 -0.00005 0.00019 0.00019 -0.00039 0.00009 -0.00004 0.00001 0.00009 -0.00004 0.00000 0.00026 -0.00017 -0.00019 0.00026 -0.00017 -0.00019 -0.00011 0.00008 0.00014 -0.00011 0.00008 0.00014 -0.00023 -0.00005 0.00015 -0.00023 -0.00005 0.00015 0.00008 -0.00021 0.00017 0.00008 -0.00021 0.00017 -0.00046 -0.00076 -0.00020 -0.00051 -0.00013 -0.00043 0.00046 0.00076 0.00020 0.00051 0.00013 0.00043 0.00005 0.00082 0.00038 0.00115 0.00082 0.00157 0.00047 0.00122 -0.00005 -0.00082 -0.00039 -0.00115 -0.00082 -0.00157 -0.00047 -0.00122 -0.00024 0.00049 -0.00100 -0.00028 0.00024 -0.00049 0.00100 0.00028 -0.00065 -0.00040 -0.00139 -0.00114 0.00065 0.00040 0.00139 0.00114 0.00000 0.00074 -0.00074 0.00000 0.00000 0.00021 -0.00021 0.00000 -0.00038 -0.00107 0.00007 0.00007 0.00017 -0.00031 0.00017 -0.00031 -0.00011 0.00007 -0.00010 0.00007 0.00019 0.00002 0.00019 0.00002 0.00008 0.00002 0.00002 -0.00031 0.00001 0.00001 0.00113 -0.00018 -0.00018 0.00003 0.00003 -0.00087 -0.00005 0.00008 0.00015 -0.00005 0.00008 0.00015 0.00001 -0.00010 0.00019 0.00001 -0.00010 0.00019 -0.00013 0.00016 -0.00001 -0.00013 0.00016 -0.00001 -0.00020 0.00001 0.00018 -0.00020 0.00001 0.00018 -0.00017 -0.00034 0.00032 -0.00017 -0.00034 0.00032 -0.00038 -0.00129 0.00097 0.00006 0.00048 -0.00043 0.00039 0.00129 -0.00097 -0.00006 -0.00048 0.00043 -0.00007 -0.00079 0.00094 0.00022 -0.00014 0.00006 -0.00113 -0.00093 0.00006 0.00079 -0.00094 -0.00022 0.00014 -0.00006 0.00112 0.00093 -0.00052 -0.00052 0.00018 0.00018 0.00051 0.00052 -0.00018 -0.00018 0.00078 -0.00029 0.00057 -0.00050 -0.00078 0.00030 -0.00057 0.00050 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00113 0.00113 0.00000 -0.00037 -0.00120 0.00017 0.00017 -0.00005 0.00022 -0.00005 0.00022 0.00001 0.00018 0.00001 0.00018 0.00016 0.00008 0.00016 0.00008 -0.00014 0.00009 0.00009 -0.00007 0.00005 0.00005 0.00126 -0.00023 -0.00023 0.00022 0.00022 -0.00126 0.00005 0.00004 0.00015 0.00005 0.00004 0.00015 0.00027 -0.00028 0.00000 0.00027 -0.00028 0.00000 -0.00025 0.00024 0.00013 -0.00025 0.00024 0.00013 -0.00043 -0.00005 0.00034 -0.00043 -0.00005 0.00034 -0.00009 -0.00055 0.00049 -0.00009 -0.00055 0.00048 -0.00084 -0.00206 0.00077 -0.00045 0.00035 -0.00086 0.00085 0.00206 -0.00076 0.00045 -0.00035 0.00086 -0.00001 0.00003 0.00132 0.00137 0.00068 0.00162 -0.00066 0.00029 0.00001 -0.00003 -0.00132 -0.00137 -0.00068 -0.00163 0.00066 -0.00029 -0.00075 -0.00003 -0.00082 -0.00010 0.00075 0.00003 0.00082 0.00010 0.00013 -0.00069 -0.00082 -0.00164 -0.00013 0.00069 0.00082 0.00164 0.00000 0.00076 -0.00076 0.00000 0.00000 -0.00092 0.00092 0.00000 2.70497 2.70560 2.83216 2.83216 2.69875 2.69875 2.69875 2.69875 2.66463 2.07516 2.66463 2.07516 2.66456 2.07519 2.66456 2.07519 2.72012 2.07442 2.07442 2.72024 2.07439 2.07439 1.80139 1.96910 1.96910 1.96901 1.96901 1.79279 2.02916 2.02890 2.20574 2.02917 2.02890 2.20574 2.15939 2.05725 2.05597 2.15939 2.05725 2.05597 2.15944 2.05710 2.05607 2.15944 2.05710 2.05607 2.23205 2.02634 2.00541 2.23205 2.02634 2.00541 2.23198 2.02640 2.00538 2.23198 2.02640 2.00538 -2.68568 0.65245 -0.65256 2.68557 1.47240 -1.47266 2.68568 -0.65245 0.65255 -2.68557 -1.47240 1.47266 -0.48005 2.82104 2.44226 -0.53985 0.47980 -2.82117 -2.44253 0.53968 0.48005 -2.82104 -2.44226 0.53984 -0.47980 2.82117 2.44253 -0.53968 -0.27611 3.08820 2.70610 -0.21277 0.27611 -3.08820 -2.70610 0.21277 0.27641 -3.08809 -2.70589 0.21280 -0.27641 3.08809 2.70589 -0.21280 0.00000 -2.92112 2.92112 0.00000 0.00000 2.92095 -2.92095 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000406 0.000053 0.002024 0.000607 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.021130e-06 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 1 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 12 12 13 3 3 4 5 6 8 7 9 10 14 11 15 12 16 13 17 11 18 19 13 20 21 1.4316 1.4324 1.4986 1.4986 1.4281 1.428 1.4281 1.428 1.4101 1.098 1.4101 1.098 1.4099 1.0981 1.4099 1.0981 1.4395 1.0977 1.0977 1.4395 1.0977 1.0977 -DE/DX = -0.0001|-DE/DX = -0.0004|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 1 2 2 4 3 3 6 3 3 7 4 4 10 5 5 11 4 4 12 5 5 13 6 6 11 7 7 10 8 8 13 9 9 12 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 2 4 5 4 5 5 6 8 8 7 9 9 10 14 14 11 15 15 12 16 16 13 17 17 11 18 18 10 19 19 13 20 20 12 21 21 103.1397 112.8339 112.834 112.8031 112.8032 102.7916 116.2599 116.2454 126.3711 116.2599 116.2454 126.3711 123.7084 117.8876 117.7982 123.7084 117.8875 117.7983 123.7412 117.8496 117.7967 123.7412 117.8497 117.7966 127.9116 116.1032 114.8822 127.9115 116.1032 114.8822 127.8885 116.1356 114.872 127.8884 116.1356 114.8721 -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 = 0.0|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 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 1 1 2 2 5 5 1 1 2 2 4 4 3 3 8 8 3 3 6 6 3 3 9 9 3 3 7 7 4 4 14 14 5 5 15 15 4 4 16 16 5 5 17 17 6 6 18 18 8 8 20 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 11 11 11 11 13 13 13 6 8 6 8 6 8 7 9 7 9 7 9 10 14 10 14 12 16 12 16 11 15 11 15 13 17 13 17 11 18 11 18 10 19 10 19 13 20 13 20 12 21 12 21 7 19 7 19 9 21 9 -153.8298 37.5003 -37.4325 153.8976 84.3422 -84.3277 153.8297 -37.5003 37.4324 -153.8977 -84.3422 84.3277 -27.5038 161.6317 139.8553 -31.0091 27.4517 -161.7341 -139.9091 30.9051 27.5039 -161.6317 -139.8553 31.0092 -27.4516 161.7341 139.9091 -30.9051 -15.7767 176.9426 155.0954 -12.1853 15.7766 -176.9426 -155.0954 12.1853 15.8296 -176.8947 -154.9891 12.2866 -15.8297 176.8947 154.9891 -12.2865 0.0 -167.4114 167.4114 0.0 0.0001 167.411 -167.411 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 170.11450639999998 AuxInfo=1/0/N:10,11,12,13,6,7,8,9,4,5,3,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:21FFCC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1s2;s3;s3;s4;s5;s4;s5;s6;s7s10;s8;s9s12;s6;s7;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 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0.64460 0.15977 0.24728 -0.40307 -0.14860 -0.87224 0.00918 -0.00850 0.01858 -0.00791 -0.00012 0.00313 -0.00369 -0.00860 -0.00188 -0.00399 0.00223 -0.00615 0.00629 0.00044 0.00104 -0.00003 0.00009 0.00058 -0.00001 0.00032 0.00025 0.00012 0.00071 0.00002 -0.00143 0.00180 0.00257 0.00004 -0.00027 -0.00840 -0.00976 -0.01084 -0.00659 -0.00965 0.00321 0.00399 0.00243 -0.00592 0.00086 -0.00137 0.00831 0.02094 0.00927 -0.05042 -0.06934 -0.00567 -0.03805 -0.03497 0.01933 0.07412 0.11873 0.01821 -0.01041 0.10901 0.10849 0.03320 -0.05210 0.01987 0.01173 0.03084 -0.00265 -0.03772 0.07279 -0.06183 0.06516 -0.07591 -0.07783 1.12823 0.33222 -0.23071 0.18639 -0.07227 0.28011 0.05871 0.11789 -0.05644 0.12043 -0.11231 -0.58453 0.17127 0.43768 0.00397 -0.39083 0.03014 1.11580 0.01435 0.11131 0.27415 -0.33535 -0.10264 0.10576 1.47871 0.30825 1.12756 -0.12742 1.19945 0.16460 1.15616 -0.52943 0.00142 -0.07302 0.12649 0.08102 0.21714 -0.37366 0.94887 -0.47443 -1.43783 -0.13635 -0.93879 -0.21778 -0.91068 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0.10813 0.03310 0.05204 0.01984 -0.01176 0.03083 0.00266 -0.03767 -0.07276 -0.06183 -0.06514 0.07596 -0.07778 1.12715 -0.33745 -0.22663 -0.18726 -0.07228 -0.28032 0.06108 -0.11716 -0.05653 0.12048 -0.11331 0.58414 -0.17346 0.43773 0.00350 0.39111 0.03188 1.11499 -0.01194 -0.11091 -0.27462 -0.33512 -0.10261 0.10581 -1.47944 0.30969 -1.12697 -0.13247 -1.18958 0.22577 -1.15677 -0.52837 -0.00139 -0.07535 -0.12679 -0.08297 0.21536 -0.37201 -0.94905 -0.47497 1.43862 -0.13178 0.93866 -0.21582 -0.91065 2.14084 -0.78599 0.16241 -0.11968 2.22481 1.24430 -1.70710 0.57615 0.22897 -0.01143 0.86086 0.38518 -0.49483 0.06476 0.63166 -1.20060 0.15646 -0.56741 0.82168 0.04225 1.38804 -0.25346 -0.42598 -0.25308 -0.65262 0.10130 -0.87125 -1.63840 1.86349 0.78428 -0.67484 1.52429 -0.51396 -3.15870 -0.00317 0.08149 -0.09685 0.06452 0.04862 -0.03452 0.05598 -0.05867 0.00257 0.03696 0.00459 -0.03805 0.03774 -0.00702 -0.00497 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13094 0.86129 1.02509 0.90600 1.24192 1.42530 1.27564 0.38633 0.48047 0.41073 1.13094 0.86130 1.02379 0.91115 1.23420 1.42575 1.28334 0.38024 0.47926 0.42188 1.17447 0.81377 0.78176 0.41703 0.66130 0.99694 0.80456 0.08839 0.08860 0.09487 1.17438 0.81381 0.76637 0.37293 0.94256 0.80072 0.86823 -0.06686 0.02448 0.00180 1.17438 0.81381 0.76636 0.37291 0.94255 0.80074 0.86823 -0.06682 0.02445 0.00178 1.17435 0.81406 0.74982 0.56158 0.90260 0.88224 0.84010 0.04887 0.19223 0.20504 1.17435 0.81406 0.74983 0.56147 0.90266 0.88229 0.84014 0.04883 0.19222 0.20504 1.17434 0.81405 0.75243 0.52613 0.89701 0.95099 0.78384 0.06557 0.15934 0.22944 1.17434 0.81405 0.75244 0.52616 0.89697 0.95100 0.78380 0.06559 0.15937 0.22948 1.17440 0.81410 0.75761 0.50418 0.92387 0.92531 0.76080 0.10096 0.02039 0.23337 1.17440 0.81410 0.75761 0.50414 0.92392 0.92533 0.76082 0.10099 0.02040 0.23336 1.17440 0.81411 0.75467 0.50248 0.92250 0.90117 0.79094 0.10346 -0.00312 0.23005 1.17440 0.81411 0.75467 0.50252 0.92248 0.90115 0.79092 0.10348 -0.00307 0.23007 0.51561 0.22997 0.51564 0.22991 0.51698 0.23649 0.51702 0.23642 0.51840 0.25503 0.51841 0.25497 0.51991 0.27086 0.51993 0.27082 0.3152 0.0001 -3.6481 3.6617 -66.2538 -65.4599 -80.7207 0.0004 0.1186 0.0003 4.5577 5.3516 -9.9092 0.0004 0.1186 0.0003 5.4321 -0.0017 10.9831 -2.3983 0.0010 -11.9846 0.8478 -0.0015 -7.5386 0.0014 -1057.1003 -593.8324 -453.6843 0.0059 18.8751 0.0005 0.0038 -3.5478 0.0041 -276.9562 -284.3730 -170.6093 -0.0031 -5.4082 -0.0006 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.11450639999998 AuxInfo=1/0/N:10,11,12,13,6,7,8,9,4,5,3,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:21FFCC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1s2;s3;s3;s4;s5;s4;s5;s6;s7s10;s8;s9s12;s6;s7;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.243545 0.000000 1.431604 1.432375 0.000000 2.441413 2.441614 1.498628 0.000000 2.441414 2.441614 1.498628 2.342280 0.000000 3.691783 2.812604 2.485830 1.428141 3.077336 0.000000 3.691783 2.812604 2.485830 3.077337 1.428141 3.172300 0.000000 2.812953 3.692138 2.485514 1.427997 3.076885 2.549024 4.069128 0.000000 2.812953 3.692138 2.485514 3.076884 1.427997 4.069127 2.549024 3.171288 0.000000 4.338717 2.855932 2.940053 2.502595 3.103978 1.410056 2.560229 3.756090 4.321258 0.000000 4.338717 2.855932 2.940053 3.103980 2.502594 2.560231 1.410055 4.321259 3.756089 1.439498 0.000000 2.856723 4.339452 2.939971 2.502750 3.104116 3.756520 4.321812 1.409940 2.559900 4.755442 4.968544 0.000000 2.856722 4.339453 2.939971 3.104115 2.502752 4.321812 3.756522 2.559899 1.409942 4.968544 4.755444 1.439525 0.000000 4.516501 3.782519 3.465380 2.170769 4.107641 1.098035 4.204212 2.850816 4.958993 2.153616 3.480164 4.189371 5.002445 0.000000 4.516499 3.782518 3.465379 4.107641 2.170767 4.204212 1.098035 4.958993 2.850815 3.480163 2.153615 5.002445 4.189372 5.191727 0.000000 3.783445 4.516846 3.465136 2.170271 4.106810 2.849804 4.958305 1.098102 4.202853 4.187991 5.000989 2.153549 3.479731 2.714182 5.857514 0.000000 3.783444 4.516847 3.465136 4.106810 2.170272 4.958304 2.849806 4.202853 1.098101 5.000988 4.187991 3.479731 2.153550 5.857514 2.714183 5.189735 0.000000 5.377898 3.749141 4.004474 3.454611 4.179669 2.134295 3.471603 4.630796 5.379469 1.097690 2.146337 5.719787 6.009815 2.414102 4.254062 4.879201 6.005918 0.000000 5.377898 3.749141 4.004474 4.179670 3.454610 3.471604 2.134294 5.379471 4.630795 2.146337 1.097690 6.009815 5.719788 4.254062 2.414102 6.005919 4.879202 2.363213 0.000000 3.749890 5.378638 4.004360 3.454879 4.179803 4.631375 5.380097 2.134565 3.471280 5.719963 6.009939 1.097695 2.146247 4.880900 6.007552 2.414694 4.253649 6.626522 7.035255 0.000000 3.749889 5.378638 4.004360 4.179802 3.454880 5.380096 4.631376 3.471279 2.134567 6.009938 5.719964 2.146247 1.097695 6.007552 4.880901 4.253649 2.414694 7.035255 6.626523 2.362892 0.000000 1.3133720 0.8120631 0.7655823 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= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 23302 LenC2= 4301 LenP2D= 15550. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.07D-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= 21 MxSgA2= 21. 1 Closed 1 0 1 -622.625453486942 -622.684369792809 -0.058916305867 -622.780499717384 -0.096129924575 -622.789227689640 -0.008727972257 -622.797902553158 -0.008674863518 -622.798397730346 -0.000495177188 -622.798417639873 -0.000019909528 -622.798424411497 -0.000006771624 -622.798668578645 -0.000244167148 -622.798669103780 -0.000000525134 -622.798668998502 0.000000105277 -622.798669190267 -0.000000191765 -622.798669196878 -0.000000006611 -622.798669197288 -0.000000000411 -622.798669197339 -0.000000000050 -622.798669197362 -0.000000000023 -622.798669197355 0.000000000008 -622.798669197 17 6.206920629185e+02 -3.053045251609e+03 1.012517827822e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 939524096 MDV= 881857259 LenX= 881857259 LenY= 881835502 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. Integral accuracy reduced to 1.0D-05 until final iterations. 1.24013380e-01 5.33311234e-05 -1.43528110e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 9 9 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.039125237 0.000009694 0.025524193 0.043341763 -0.000001403 0.030822749 0.010005363 -0.000009751 -0.036646661 -0.025749937 0.008525587 -0.001522204 -0.025861068 -0.008534142 -0.001472216 0.037673698 0.005679224 -0.001182802 0.037663162 -0.005620756 -0.001208727 0.008137453 -0.018157686 0.004152887 0.008050246 0.017978479 0.004132436 -0.006740702 -0.037309997 0.003802893 -0.006739324 0.037229624 0.003818538 -0.021248605 0.020286760 -0.001856948 -0.021080217 -0.020212643 -0.001817751 -0.001502814 -0.010344506 -0.000178265 -0.001493889 0.010381900 -0.000213401 -0.001500866 -0.006795243 -0.003938244 -0.001499387 0.006862230 -0.003944957 0.008349283 -0.001462807 -0.006837966 0.008377857 0.001474098 -0.006838730 -0.004513593 -0.003092792 -0.002295793 -0.004543186 0.003114132 -0.002299030 0.043341763 0.016395918 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -622.835404069203 -622.835464713331 -0.000060644128 -622.835457390044 0.000007323287 -622.835466504320 -0.000009114277 -622.835466614677 -0.000000110357 -622.835466674485 -0.000000059808 -622.835466674745 -0.000000000259 -622.835466674776 -0.000000000032 -622.835466674782 -0.000000000005 -622.835466675 9 6.197974559258e+02 -3.027483731610e+03 1.000291037092e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 939524096 MDV= 881857259 LenX= 881857259 LenY= 881835502 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.261736 -24.261516 -10.062991 -9.945084 -9.945068 -9.928640 -9.928633 -9.928624 -9.928603 -9.924942 -9.924918 -9.924699 -9.924679 -1.120330 -1.065527 -0.810767 -0.747231 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-0.05521 -0.04990 -0.05336 0.00291 -0.09307 -0.10870 0.78857 -0.71871 0.26202 -0.26483 -0.21323 -0.15257 -0.22179 -0.25737 -0.07168 -0.22675 -0.37299 0.27132 0.13604 0.74644 0.74127 -0.42075 0.36310 0.48073 -0.00268 0.13304 -0.07539 -0.45892 0.46577 -0.42040 -0.16248 -1.27679 0.45250 -0.07853 -1.39635 -0.06577 -1.13957 1.00478 0.22075 0.20575 0.23560 -0.03377 0.27576 -0.43176 -0.24362 0.35212 1.79967 -0.16836 0.13095 1.40254 0.01380 -0.47360 -0.33932 -1.33911 1.42199 -2.44115 -0.46266 1.56959 0.55816 0.58450 0.21323 0.35858 0.36717 -0.80000 0.56342 -0.81412 0.62211 -0.62176 0.74462 -0.32060 -0.40080 0.98744 0.30815 1.02842 0.83371 -0.91556 -0.01989 -1.35145 -1.43811 1.17036 1.44278 -0.92508 0.48534 2.19696 2.27828 -0.14800 0.17088 -0.08724 0.05931 -0.04910 -0.02642 -0.06260 0.05564 -0.01503 -0.02274 -0.00025 -0.04314 0.04796 -0.01784 0.01244 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13100 0.86127 1.02734 0.91653 1.22436 1.42349 1.26564 0.40411 0.48801 0.42720 1.13101 0.86127 1.02735 0.91658 1.21918 1.42342 1.27068 0.40172 0.48813 0.43005 1.17459 0.81374 0.77416 0.47101 0.63607 0.99272 0.78429 0.08400 0.09118 0.08944 1.17442 0.81388 0.76589 0.39289 0.94004 0.78483 0.85886 -0.04878 -0.01056 0.02015 1.17442 0.81388 0.76589 0.39289 0.94004 0.78483 0.85885 -0.04878 -0.01057 0.02016 1.17438 0.81410 0.75185 0.55008 0.88942 0.92272 0.79471 0.05373 0.16058 0.23008 1.17438 0.81410 0.75185 0.55008 0.88941 0.92272 0.79471 0.05373 0.16058 0.23008 1.17438 0.81410 0.75184 0.54997 0.89038 0.92262 0.79397 0.05150 0.16067 0.23199 1.17438 0.81410 0.75184 0.54998 0.89039 0.92262 0.79397 0.05150 0.16067 0.23199 1.17444 0.81415 0.75567 0.52391 0.91308 0.90124 0.77626 0.09487 0.00569 0.23872 1.17444 0.81415 0.75567 0.52391 0.91308 0.90124 0.77626 0.09488 0.00568 0.23872 1.17444 0.81415 0.75567 0.52395 0.91463 0.90124 0.77476 0.09419 0.00589 0.23943 1.17444 0.81415 0.75567 0.52395 0.91463 0.90124 0.77475 0.09418 0.00590 0.23943 0.51140 0.24986 0.51140 0.24986 0.51139 0.24996 0.51139 0.24996 0.51560 0.27523 0.51560 0.27523 0.51559 0.27516 0.51559 0.27516 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 F F C C C C C C C C C C C H H H H H H H H -0.168934 -0.169372 0.088797 0.308392 0.308393 -0.341662 -0.341661 -0.341437 -0.341437 -0.198017 -0.198017 -0.198334 -0.198335 0.238731 0.238731 0.238655 0.238655 0.209171 0.209171 0.209255 0.209255 0.00000 -1.35628108e-02 2.67612517e-05 -1.70324110e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0345 0.0001 -4.3292 4.3293 -66.0624 -64.0510 -82.1894 0.0001 -0.0279 0.0002 4.7052 6.7166 -11.4218 0.0001 -0.0279 0.0002 3.9018 -0.0014 8.0107 1.3526 -0.0003 -20.7403 2.1765 -0.0012 -12.2536 0.0003 -1117.1062 -592.8685 -453.0133 0.0079 3.2204 0.0091 -0.0013 2.8248 -0.0009 -291.1165 -287.7095 -174.8248 -0.0003 1.1269 0.0037 0 -622.8354667 6.812E-9 1.279E-4 3.4982202,4.9936207,-8.4918409,0.0000501,-0.0207587,0.0001403 C01 [X(C11H8F2)] -0.0135628 0.0000268 -1.7032411 @ -0.000022976 0.000000033 -0.000160804 -0.000281630 0.000000019 -0.000300253 0.000357766 0.000000009 0.000673379 -0.000040915 0.000089374 -0.000144218 -0.000041553 -0.000089599 -0.000144118 0.000065978 0.000120203 0.000037735 0.000065617 -0.000119591 0.000037689 0.000041677 -0.000117425 -0.000032599 0.000040748 0.000116206 -0.000032473 0.000000626 -0.000034916 0.000033353 0.000000792 0.000034333 0.000033389 -0.000085749 0.000184331 0.000062960 -0.000084029 -0.000183453 0.000063183 -0.000021979 -0.000049917 -0.000027777 -0.000021882 0.000050014 -0.000027891 -0.000021392 -0.000038155 0.000018606 -0.000021281 0.000038421 0.000018503 0.000014690 -0.000028082 -0.000020624 0.000014849 0.000028142 -0.000020673 0.000020418 -0.000060111 -0.000033656 0.000020222 0.000060165 -0.000033711 170.11450639999998 AuxInfo=1/0/N:10,11,12,13,6,7,8,9,4,5,3,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:21FFCC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1s2;s3;s3;s4;s5;s4;s5;s6;s7s10;s8;s9s12;s6;s7;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2122 CBGUSER 000140466 EM64L-G09RevD.01 13-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C11H8F2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 170.11450639999998 0 1 AuxInfo=1/0/N:10,11,12,13,6,7,8,9,4,5,3,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:21FFCC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1s2;s3;s3;s4;s5;s4;s5;s6;s7s10;s8;s9s12;s6;s7;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21118.inp" -scrdir="/scratch/" chk=000140466-Freq.chk nprocshared=8 mem=21GB #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 000140466 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 19 19 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000675 0.000126 0.001943 0.000839 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -1.331117e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 784.5597549991 146 344 146 46 46 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 21 21 21 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 0 170.11450639999998 AuxInfo=1/0/N:10,11,12,13,6,7,8,9,4,5,3,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:21FFCC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1s2;s3;s3;s4;s5;s4;s5;s6;s7s10;s8;s9s12;s6;s7;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.243546 0.000000 1.431604 1.432375 0.000000 2.441413 2.441614 1.498627 0.000000 2.441414 2.441615 1.498628 2.342280 0.000000 3.691784 2.812604 2.485831 1.428142 3.077337 0.000000 3.691783 2.812605 2.485830 3.077337 1.428140 3.172300 0.000000 2.812953 3.692138 2.485514 1.427997 3.076885 2.549024 4.069128 0.000000 2.812952 3.692139 2.485514 3.076885 1.427997 4.069128 2.549024 3.171288 0.000000 4.338717 2.855932 2.940053 2.502595 3.103979 1.410056 2.560229 3.756090 4.321258 0.000000 4.338716 2.855932 2.940052 3.103980 2.502593 2.560231 1.410054 4.321259 3.756089 1.439499 0.000000 2.856722 4.339453 2.939971 2.502750 3.104116 3.756521 4.321813 1.409941 2.559900 4.755443 4.968544 0.000000 2.856722 4.339453 2.939971 3.104115 2.502752 4.321812 3.756522 2.559899 1.409942 4.968544 4.755443 1.439525 0.000000 4.516500 3.782519 3.465379 2.170769 4.107640 1.098035 4.204211 2.850815 4.958992 2.153615 3.480164 4.189371 5.002445 0.000000 4.516499 3.782519 3.465379 4.107641 2.170767 4.204212 1.098036 4.958993 2.850815 3.480164 2.153615 5.002446 4.189373 5.191727 0.000000 3.783445 4.516847 3.465136 2.170271 4.106811 2.849805 4.958305 1.098102 4.202853 4.187991 5.000989 2.153550 3.479731 2.714182 5.857515 0.000000 3.783444 4.516848 3.465136 4.106810 2.170271 4.958305 2.849806 4.202852 1.098101 5.000988 4.187991 3.479731 2.153550 5.857514 2.714183 5.189735 0.000000 5.377898 3.749141 4.004474 3.454610 4.179668 2.134294 3.471602 4.630795 5.379469 1.097689 2.146337 5.719787 6.009814 2.414101 4.254061 4.879201 6.005918 0.000000 5.377898 3.749141 4.004474 4.179670 3.454610 3.471604 2.134294 5.379471 4.630796 2.146337 1.097690 6.009816 5.719789 4.254062 2.414103 6.005919 4.879203 2.363212 0.000000 3.749890 5.378638 4.004360 3.454879 4.179803 4.631375 5.380097 2.134565 3.471280 5.719963 6.009939 1.097695 2.146247 4.880900 6.007553 2.414694 4.253649 6.626521 7.035256 0.000000 3.749889 5.378639 4.004360 4.179802 3.454880 5.380097 4.631377 3.471279 2.134566 6.009939 5.719963 2.146247 1.097695 6.007551 4.880902 4.253649 2.414694 7.035254 6.626523 2.362892 0.000000 C11H8F2 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 0 170.11450639999998 AuxInfo=1/0/N:10,11,12,13,6,7,8,9,4,5,3,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:21FFCC3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1s2;s3;s3;s4;s5;s4;s5;s6;s7s10;s8;s9s12;s6;s7;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 1.3133720 0.8120630 0.7655822 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= 23302 LenC2= 4301 LenP2D= 15550. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.07D-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= 21 MxSgA2= 21. 1 Closed 1 0 1 -622.674088011128 -622.716603544404 -0.042515533276 -622.813383014687 -0.096779470283 -622.827313047672 -0.013930032984 -622.834545071062 -0.007232023391 -622.835212323248 -0.000667252186 -622.835231864286 -0.000019541038 -622.835233127332 -0.000001263046 -622.835466430409 -0.000233303077 -622.835466986706 -0.000000556297 -622.835466951468 0.000000035238 -622.835467036215 -0.000000084747 -622.835467039421 -0.000000003206 -622.835467040996 -0.000000001575 -622.835467041013 -0.000000000017 -622.835467041023 -0.000000000010 -622.835467041017 0.000000000006 -622.835467041 17 6.197974525840e+02 -3.027483697572e+03 1.000291022947e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255558. IVT= 84824 IEndB= 84824 NGot= 2818572288 MDV= 2760904919 LenX= 2760904919 LenY= 2760883162 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. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 2818571928 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59177104. 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 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 6.97D-15 1.52D-09 XBig12= 6.17D+02 1.68D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.97D-15 1.52D-09 XBig12= 1.09D+02 1.68D+00. 63 vectors produced by pass 2 Test12= 6.97D-15 1.52D-09 XBig12= 7.52D-01 1.48D-01. 63 vectors produced by pass 3 Test12= 6.97D-15 1.52D-09 XBig12= 4.21D-04 2.62D-03. 56 vectors produced by pass 4 Test12= 6.97D-15 1.52D-09 XBig12= 1.39D-07 6.06D-05. 8 vectors produced by pass 5 Test12= 6.97D-15 1.52D-09 XBig12= 1.22D-11 5.52D-07. 3 vectors produced by pass 6 Test12= 6.97D-15 1.52D-09 XBig12= 1.09D-15 4.74D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 319 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 169.028 0.000 129.993 0.006 0.000 64.261 408.334 0.000 334.632 0.004 0.000 104.436 (Enter /mnt/data/applications/G09/g09/l716.exe) PT618.400S 2017-07-13T15:09:29.000+02:00 -24.26174 -24.26152 -10.06299 -9.94508 -9.94507 -9.92864 -9.92863 -9.92862 -9.92860 -9.92494 -9.92492 -9.92470 -9.92468 -1.12033 -1.06553 -0.81077 -0.74723 -0.74617 -0.70438 -0.67638 -0.61571 -0.59116 -0.58648 -0.51213 -0.49754 -0.48749 -0.48605 -0.46109 -0.43912 -0.43098 -0.40717 -0.39948 -0.38855 -0.36240 -0.36094 -0.34402 -0.33601 -0.33237 -0.32005 -0.31856 -0.31832 -0.29692 -0.27952 -0.25395 -0.22278 -0.20324 -0.08738 -0.08671 -0.03864 0.02498 0.02689 0.03968 0.09637 0.10371 0.10564 0.10724 0.12683 0.12796 0.14919 0.16187 0.16743 0.18384 0.19756 0.20371 0.21427 0.22952 0.24089 0.24185 0.25760 0.26135 0.27514 0.30012 0.30849 0.31590 0.31791 0.32082 0.33383 0.35773 0.36135 0.36685 0.37027 0.37453 0.38182 0.38375 0.39567 0.41455 0.41831 0.42508 0.44229 0.44443 0.48117 0.48419 0.49997 0.51981 0.52657 0.53692 0.54910 0.55764 0.56697 0.59331 0.61283 0.61385 0.62293 0.65356 0.70382 0.71932 0.73181 0.83161 0.88956 0.89843 0.91688 0.92054 0.92934 0.95899 0.96010 0.97018 0.99606 1.02278 1.06528 1.08720 1.09719 1.11545 1.11565 1.17917 1.17984 1.18953 1.21430 1.26045 1.26412 1.41931 1.43904 1.97506 2.03510 22.24274 22.45771 22.48756 22.52275 22.54550 22.54935 22.61327 22.65043 22.67418 22.71684 22.72665 53.02779 53.03279 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 F F C C C C C C C C C C C H H H H H H H H -0.168937 -0.169369 0.088795 0.308393 0.308393 -0.341666 -0.341666 -0.341432 -0.341433 -0.198012 -0.198011 -0.198339 -0.198340 0.238730 0.238730 0.238655 0.238656 0.209169 0.209168 0.209258 0.209258 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 F F C C C C C C C C C C C -0.168937 -0.169369 0.088795 0.308393 0.308393 -0.102936 -0.102936 -0.102777 -0.102777 0.011156 0.011157 0.010918 0.010918 0.00000 1.09345189e-03 -7.81573403e-07 -1.70329324e+00 1.69027733e+02 2.85480472e-06 1.29992888e+02 5.98599223e-03 -6.58656343e-07 6.42608037e+01 -16.5934 0.0009 0.0009 0.0011 9.5967 12.0097 165.9567 183.3554 203.8343 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 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