Gaussian 09 GINC-KIMIK2123 CBGUSER 000098068 EM64L-G09RevD.01 21-Jun-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 163.08220319999998 0 1 AuxInfo=1/0/N:7,8,9,10,5,11,6,12,1,2,3,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,12.1/rA:19FOOO1C3CC3C3C3C3C3C3HHHHHHH/rB:;;;;s2s5;s5;s5;s7;s8;s1s9s10;s3s4s6;s6;s7;s8;s9;s10;s2;s3;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4983.inp" -scrdir="/scratch/" chk=000098068.chk nprocshared=8 mem=31GB #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 000098068 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 19 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 2 3 3 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 6 18 12 19 12 6 7 8 12 13 9 14 10 15 11 16 11 17 1.3394 1.4255 0.9726 1.3587 0.981 1.2241 1.4913 1.3949 1.3949 1.5261 1.0967 1.3949 1.0865 1.3949 1.0868 1.3948 1.0861 1.3948 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 12 6 6 7 2 2 2 5 5 12 5 5 9 5 5 10 7 7 11 8 8 11 1 1 9 3 3 4 2 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 18 19 7 8 8 5 12 13 12 13 13 9 14 14 10 15 15 11 16 16 11 17 17 9 10 10 4 6 6 107.4797 111.8729 120.0141 119.9846 120.0013 110.0118 108.7689 106.209 113.3045 110.4021 107.872 119.9932 121.4755 118.5268 119.9977 120.7566 119.2457 120.0071 120.0358 119.9569 120.0051 120.023 119.9719 120.004 120.0003 119.9957 122.5702 112.8645 124.5496 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 18 19 19 7 7 7 8 8 8 6 6 8 8 6 6 7 7 2 2 5 5 13 13 5 5 14 14 5 5 15 15 7 7 16 16 8 8 17 17 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 6 6 6 12 12 6 6 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 5 12 13 4 6 2 12 13 2 12 13 9 14 9 14 10 15 10 15 3 4 3 4 3 4 11 16 11 16 11 17 11 17 1 10 1 10 1 9 1 9 171.2421 -64.1156 51.7543 0.4615 179.0771 32.0263 -89.9609 148.9256 -148.0138 89.999 -31.1145 179.9689 0.7498 0.009 -179.2101 -179.9623 0.0256 -0.0024 179.9855 176.9543 -4.4622 -60.3673 118.2162 62.1611 -119.2554 -0.0067 -179.828 179.2353 -0.586 -0.0067 179.9799 -179.9947 -0.0082 -179.9644 -0.0024 -0.143 179.8191 179.9711 0.009 -0.0154 -179.9775 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 99 114 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 19 19 19 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3741 NPrTT= 19579 LenC2= 3499 LenP2D= 12542. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 6.58D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00068 0.00195 0.00938 0.01649 0.02137 0.02154 0.02157 0.02158 0.02158 0.02162 0.02166 0.02174 0.02220 0.04141 0.06421 0.07056 0.08633 0.14174 0.15419 0.15999 0.16004 0.16043 0.16941 0.17988 0.20809 0.21700 0.22043 0.23380 0.24118 0.24876 0.25002 0.25976 0.32396 0.33951 0.35011 0.35165 0.35277 0.35437 0.35925 0.37740 0.42231 0.42320 0.45029 0.46360 0.46564 0.46788 0.48486 0.49869 0.51920 0.54536 0.84997 RFO step: Lambda=-2.46228090D-07. 1 2 3 0.00139488 0.00000223 0.00000000 0.00000239 0.00000083 0.00000083 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 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 2.66413 2.74518 1.88408 2.62104 1.88206 2.36544 2.91490 2.67213 2.67938 2.90467 2.08826 2.67020 2.06602 2.66688 2.06906 2.65355 2.06696 2.65722 2.06684 1.88441 1.92438 2.08729 2.10655 2.08906 1.96347 1.89224 1.87546 1.92953 1.91036 1.89067 2.10410 2.07472 2.10409 2.10319 2.09459 2.08537 2.06334 2.12278 2.09703 2.06337 2.12420 2.09561 2.07189 2.06806 2.14322 2.15735 1.96956 2.15628 -1.77696 0.36243 2.40238 -0.03763 3.10443 0.10330 -2.01495 2.18693 -3.01283 1.15211 -0.92919 -3.12982 -0.01349 -0.01343 3.10290 3.12692 -0.02410 0.01082 -3.14020 2.81717 -0.32396 -1.30614 1.83592 0.78703 -2.35410 0.00637 3.13929 -3.10954 0.02339 -0.00125 -3.14116 -3.13347 0.00981 3.13916 0.00350 0.00610 -3.12956 3.14148 -0.00603 -0.00176 3.13390 0.00019 0.00003 0.00001 -0.00019 0.00000 0.00017 0.00001 0.00006 -0.00002 0.00002 -0.00002 -0.00004 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00005 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00004 0.00000 -0.00008 0.00002 0.00003 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00003 0.00002 0.00001 -0.00003 -0.00001 0.00004 0.00002 0.00004 -0.00007 0.00002 -0.00005 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00003 0.00001 0.00001 -0.00001 -0.00001 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 -0.00007 0.00025 0.00016 -0.00048 0.00002 0.00038 -0.00013 0.00014 0.00004 0.00022 0.00004 -0.00009 0.00004 -0.00002 0.00006 0.00006 0.00004 0.00002 0.00003 -0.00024 0.00011 -0.00007 0.00015 -0.00009 -0.00041 -0.00006 0.00046 -0.00003 0.00016 -0.00010 0.00003 -0.00017 0.00014 0.00006 0.00003 -0.00009 0.00002 -0.00003 0.00000 -0.00002 0.00003 -0.00002 0.00002 -0.00001 -0.00001 0.00016 0.00006 -0.00022 -0.00205 -0.00240 -0.00230 -0.00024 0.00013 -0.00102 -0.00064 -0.00060 -0.00107 -0.00069 -0.00065 -0.00003 -0.00003 0.00003 0.00002 0.00010 0.00027 0.00005 0.00022 0.00099 0.00136 0.00042 0.00079 0.00053 0.00090 -0.00011 0.00001 -0.00009 0.00003 -0.00005 -0.00002 -0.00022 -0.00019 0.00005 0.00011 -0.00007 -0.00001 0.00002 -0.00003 0.00000 -0.00006 0.00044 -0.00006 -0.00006 -0.00011 -0.00001 -0.00006 0.00010 0.00006 -0.00008 -0.00006 0.00002 -0.00001 -0.00004 0.00006 -0.00001 -0.00005 -0.00003 -0.00009 -0.00004 -0.00021 0.00009 -0.00006 0.00000 0.00006 0.00006 0.00008 -0.00012 0.00009 -0.00010 -0.00002 -0.00004 -0.00018 0.00022 -0.00001 0.00001 0.00000 -0.00009 0.00012 -0.00004 -0.00011 0.00008 0.00002 -0.00013 -0.00005 0.00018 -0.00009 0.00030 -0.00022 -0.00209 -0.00187 -0.00192 0.00013 0.00026 -0.00056 -0.00078 -0.00075 -0.00065 -0.00087 -0.00084 -0.00005 0.00013 0.00004 0.00021 0.00006 0.00016 -0.00003 0.00008 0.00230 0.00244 0.00250 0.00263 0.00241 0.00255 0.00001 -0.00008 -0.00016 -0.00025 -0.00004 -0.00001 -0.00014 -0.00011 0.00005 -0.00008 0.00013 0.00001 -0.00004 0.00009 -0.00006 0.00006 0.00037 0.00019 0.00009 -0.00059 0.00001 0.00032 -0.00003 0.00020 -0.00004 0.00016 0.00006 -0.00010 0.00000 0.00004 0.00005 0.00001 0.00001 -0.00007 -0.00001 -0.00045 0.00020 -0.00013 0.00015 -0.00002 -0.00035 0.00002 0.00033 0.00007 0.00005 -0.00012 -0.00001 -0.00034 0.00036 0.00005 0.00004 -0.00009 -0.00006 0.00010 -0.00003 -0.00012 0.00012 0.00001 -0.00011 -0.00005 0.00017 0.00007 0.00036 -0.00044 -0.00414 -0.00427 -0.00421 -0.00011 0.00039 -0.00158 -0.00142 -0.00135 -0.00172 -0.00156 -0.00149 -0.00007 0.00009 0.00007 0.00023 0.00016 0.00043 0.00002 0.00030 0.00329 0.00380 0.00292 0.00342 0.00295 0.00345 -0.00010 -0.00006 -0.00026 -0.00022 -0.00008 -0.00004 -0.00036 -0.00031 0.00010 0.00003 0.00007 0.00000 -0.00001 0.00005 -0.00006 0.00001 2.66450 2.74537 1.88418 2.62045 1.88207 2.36576 2.91487 2.67233 2.67934 2.90483 2.08832 2.67010 2.06602 2.66692 2.06911 2.65356 2.06697 2.65715 2.06683 1.88397 1.92458 2.08717 2.10670 2.08904 1.96312 1.89226 1.87579 1.92960 1.91041 1.89056 2.10409 2.07437 2.10444 2.10324 2.09463 2.08528 2.06328 2.12287 2.09700 2.06325 2.12432 2.09562 2.07178 2.06800 2.14339 2.15742 1.96993 2.15584 -1.78110 0.35816 2.39817 -0.03774 3.10482 0.10172 -2.01637 2.18559 -3.01455 1.15055 -0.93068 -3.12989 -0.01339 -0.01337 3.10313 3.12708 -0.02367 0.01084 -3.13991 2.82046 -0.32016 -1.30322 1.83934 0.78998 -2.35065 0.00627 3.13923 -3.10979 0.02317 -0.00134 -3.14120 -3.13382 0.00950 3.13926 0.00354 0.00616 -3.12956 3.14147 -0.00598 -0.00182 3.13391 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000193 0.000040 0.004988 0.001394 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.350535e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 2 3 3 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 6 18 12 19 12 6 7 8 12 13 9 14 10 15 11 16 11 17 1.4098 1.4527 0.997 1.387 0.9959 1.2517 1.5425 1.414 1.4179 1.5371 1.1051 1.413 1.0933 1.4112 1.0949 1.4042 1.0938 1.4061 1.0937 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 12 6 6 7 2 2 2 5 5 12 5 5 9 5 5 10 7 7 11 8 8 11 1 1 9 3 3 4 2 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 18 19 7 8 8 5 12 13 12 13 13 9 14 14 10 15 15 11 16 16 11 17 17 9 10 10 4 6 6 107.9689 110.2586 119.5931 120.6964 119.6945 112.4986 108.4171 107.4559 110.5541 109.4556 108.3276 120.5562 118.8725 120.5553 120.5039 120.0113 119.4826 118.221 121.6262 120.151 118.2224 121.7077 120.0697 118.7107 118.4909 122.7976 123.607 112.8475 123.5455 -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 = -0.0001|-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 = -0.0001 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 18 18 18 19 19 7 7 7 8 8 8 6 6 8 8 6 6 7 7 2 2 5 5 13 13 5 5 14 14 5 5 15 15 7 7 16 16 8 8 17 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 6 6 6 12 12 6 6 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 5 12 13 4 6 2 12 13 2 12 13 9 14 9 14 10 15 10 15 3 4 3 4 3 4 11 16 11 16 11 17 11 17 1 10 1 10 1 9 1 -101.8122 20.7658 137.6464 -2.156 177.8706 5.9184 -115.4481 125.302 -172.6224 66.011 -53.2388 -179.3253 -0.7728 -0.7697 177.7828 179.1591 -1.3809 0.6197 -179.9203 161.412 -18.5613 -74.8362 105.1904 45.0935 -134.8799 0.3647 179.8682 -178.1633 1.3401 -0.0717 -179.9753 -179.5345 0.5619 179.8603 0.2006 0.3493 -179.3104 179.9938 -0.3457 -0.101 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 163.08220319999998 AuxInfo=1/0/N:7,8,9,10,5,11,6,12,1,2,3,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,12.1/rA:19FOOO1C3CC3C3C3C3C3C3HHHHHHH/rB:;;;;s2s5;s5;s5;s7;s8;s1s9s10;s3s4s6;s6;s7;s8;s9;s10;s2;s3;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 6.254014 0.000000 6.332916 3.616321 0.000000 7.233509 2.702218 2.266116 0.000000 4.129190 2.389806 2.956109 3.477950 0.000000 5.620492 1.425539 2.405519 2.438532 1.491302 0.000000 3.638235 2.770453 3.966246 3.976227 1.394859 2.500132 0.000000 3.638106 3.627907 3.236401 4.483640 1.394911 2.499805 2.416028 0.000000 2.368148 4.134010 4.945683 5.247132 2.415930 3.781827 1.394912 2.789655 0.000000 2.368072 4.751415 4.382083 5.641270 2.415977 3.781597 2.789745 1.394852 2.415837 0.000000 1.339427 4.953844 5.118217 5.961507 2.789764 4.281065 2.416076 2.415968 1.394833 1.394796 0.000000 6.379498 2.400247 1.358711 1.224115 2.520677 1.526123 3.349732 3.349715 4.577642 4.577568 5.081534 0.000000 6.090268 2.026788 2.674241 3.110077 2.137098 1.096748 3.354727 2.645503 4.513556 4.014601 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0.02924 -0.03887 0.02210 0.01252 -0.03030 -0.02418 -0.03019 -0.00757 -0.03364 -0.05228 1.31698 -0.34969 0.07446 0.07586 0.40670 0.24563 -0.30306 -0.11011 0.51237 -0.50217 0.11010 0.24560 -0.49358 0.03931 -0.06714 0.29577 0.32090 -0.10694 -0.21585 0.00665 0.22477 0.02892 -0.39473 0.32770 -0.26892 -0.08506 0.22311 -0.18544 -0.30931 -0.11461 -0.35954 -0.23322 0.29383 0.01338 0.33597 -0.09362 -0.00423 -0.15658 -0.05775 -0.17323 -0.09732 0.04104 0.07417 0.15489 0.03380 0.17895 0.27723 0.12893 -0.58577 -0.23533 -0.12730 1.05241 -1.45962 -1.01523 -0.03393 -0.31050 -0.01150 0.18596 0.09026 -0.17175 0.22951 -0.39079 -0.29902 -0.02440 0.42022 -0.17079 0.31224 -0.25097 -0.34783 0.04338 -0.09186 0.24082 0.38545 -0.14575 0.01858 -0.02777 0.02122 0.03502 0.01711 -0.06011 0.03144 -0.00511 -0.00346 -0.00195 0.00049 0.00320 0.00164 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13092 0.86136 1.02426 0.90561 1.13373 1.42208 1.38981 0.32495 0.49010 0.48588 1.13230 0.85947 0.94343 0.91491 1.09190 1.04394 1.32646 0.29367 0.32471 0.50787 1.13228 0.85946 0.95109 0.86248 1.22815 1.06196 1.18928 0.44459 0.25471 0.40681 1.13251 0.85918 0.97796 0.83269 1.05700 1.24629 1.08859 0.28783 0.39798 0.32404 1.17429 0.81397 0.75622 0.35940 0.88046 0.90892 0.84245 -0.15975 -0.12305 0.06400 1.17429 0.81398 0.74279 0.62497 0.91694 0.76094 0.93736 0.11265 0.04598 0.16094 1.17435 0.81401 0.75355 0.53915 0.92081 0.90803 0.80338 0.06256 0.17884 0.18334 1.17435 0.81404 0.75299 0.53642 0.91651 0.89789 0.81946 0.08224 0.14908 0.23245 1.17431 0.81412 0.75028 0.52995 0.92416 0.89156 0.83369 0.06742 0.15224 0.23092 1.17431 0.81413 0.75032 0.52357 0.92695 0.89818 0.82571 0.09417 0.17079 0.20029 1.17442 0.81401 0.78284 0.26615 0.71205 0.94856 0.86959 0.02672 -0.01110 0.10723 1.17460 0.81392 0.81341 0.21152 0.82523 0.80474 0.83101 0.14006 0.11335 0.13918 0.51830 0.24032 0.51394 0.20577 0.51854 0.23440 0.51450 0.22936 0.51473 0.23053 0.49509 0.14377 0.47586 0.13690 1.8443 2.2979 -1.2564 3.2032 -71.9356 -64.2593 -65.4645 5.9467 -4.6729 -0.2752 -4.7158 2.9605 1.7553 5.9467 -4.6729 -0.2752 27.5065 10.3707 2.6032 0.2551 15.0839 -24.2232 4.4500 5.8068 10.8437 21.8852 -2190.2167 -446.0159 -249.5414 41.9631 -52.3989 24.6069 7.2282 -9.4304 11.5891 -341.5850 -360.2695 -99.7060 44.6443 19.5841 12.3456 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.08220319999998 AuxInfo=1/0/N:7,8,9,10,5,11,6,12,1,2,3,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,12.1/rA:19FOOO1C3CC3C3C3C3C3C3HHHHHHH/rB:;;;;s2s5;s5;s5;s7;s8;s1s9s10;s3s4s6;s6;s7;s8;s9;s10;s2;s3;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 6.435964 0.000000 6.637877 3.646508 0.000000 7.160327 2.736016 2.326478 0.000000 4.205761 2.490886 3.098970 3.411582 0.000000 5.748120 1.452685 2.437610 2.460873 1.542501 0.000000 3.703825 2.802093 4.388055 4.136556 1.414032 2.555985 0.000000 3.701835 3.807627 3.107607 4.201748 1.417865 2.573439 2.448711 0.000000 2.421008 4.212043 5.380447 5.337888 2.455121 3.862575 1.413009 2.834843 0.000000 2.419920 4.942127 4.390258 5.388910 2.456284 3.872844 2.834745 1.411250 2.467402 0.000000 1.409795 5.066641 5.345692 5.834912 2.795967 4.338335 2.417616 2.417788 1.404199 1.406140 0.000000 6.464946 2.425656 1.386994 1.251738 2.531161 1.537083 3.582601 3.162985 4.776286 4.467243 5.098477 0.000000 6.200723 2.072329 2.590851 3.220318 2.176228 1.105062 3.299168 2.826923 4.507238 4.169251 4.817376 2.156853 0.000000 4.597881 2.376795 4.844054 4.099485 2.165117 2.730848 1.093292 3.432583 2.182331 3.927565 3.417235 3.785299 3.533877 0.000000 4.586243 4.189515 2.548849 4.213244 2.182222 2.778929 3.441559 1.094899 3.929734 2.170571 3.412300 3.057611 2.746736 4.335695 0.000000 2.646851 4.845571 6.388478 6.098532 3.455087 4.748716 2.194048 3.928382 1.093789 3.449629 2.170496 5.675886 5.430067 2.542475 5.023258 0.000000 2.642894 5.936436 4.879582 6.176701 3.457294 4.764607 3.928204 2.193253 3.448700 1.093723 2.171319 5.215162 4.934711 5.021041 2.525079 4.336725 0.000000 6.840854 0.997013 3.708818 2.168294 3.001435 1.999491 3.212778 4.304690 4.589358 5.415179 5.494056 2.341739 2.804242 2.689898 4.674448 5.153951 6.410415 0.000000 7.277819 4.373626 0.995943 2.427372 3.952578 3.308656 5.158408 3.916393 6.105238 5.090913 6.042870 1.967810 3.539301 5.579371 3.338835 7.083672 5.496774 4.247283 0.000000 1.9741716 0.5095850 0.4428477 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= 132 132 132 132 132 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3741 NPrTT= 19579 LenC2= 3499 LenP2D= 12492. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 7.41D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 132 132 132 132 132 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -633.559921322139 -633.514079557069 0.045841765070 -633.725206771412 -0.211127214343 -633.706272420273 0.018934351138 -633.789841875666 -0.083569455393 -633.803882492041 -0.014040616375 -633.804364818293 -0.000482326252 -633.804455695725 -0.000090877432 -633.804462359034 -0.000006663309 -633.804435585132 0.000026773903 -633.804435614020 -0.000000028888 -633.804435661595 -0.000000047575 -633.804435672448 -0.000000010853 -633.804435678917 -0.000000006469 -633.804435679484 -0.000000000567 -633.804435679514 -0.000000000030 -633.804435679517 -0.000000000002 -633.804435680 17 6.317281620930e+02 -2.843839747958e+03 9.002730398828e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214987. IVT= 74332 IEndB= 74332 NGot= 4160749568 MDV= 4119764702 LenX= 4119764702 LenY= 4119746305 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.25602189e-01 9.04078732e-01 -4.94296862e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 9 8 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.048951498 0.003511141 0.010694564 -0.010990312 -0.021360864 0.003131472 -0.014851294 0.022991810 -0.011268546 0.029243066 -0.019625410 0.018594912 0.005824940 0.000085902 -0.001205160 0.010043522 0.004485947 -0.011945280 -0.000457976 -0.007622815 0.007674272 -0.001453030 0.004899895 -0.003417578 -0.007929492 -0.008896666 0.007425601 -0.008852763 0.012412724 -0.004481049 0.043401345 -0.003411595 -0.009320551 -0.014737977 0.000002241 -0.004780598 -0.002589292 0.015254853 -0.005147330 0.005150616 -0.003037970 -0.001701721 0.003047783 0.003767488 -0.002612887 -0.003959431 -0.003809564 0.003204799 -0.004650328 0.004261812 -0.001549731 0.015900671 -0.007357330 -0.001634430 0.006811448 0.003448401 0.008339241 0.048951498 0.012945973 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -633.820812533785 -633.821086450779 -0.000273916994 -633.821079471247 0.000006979531 -633.821088669992 -0.000009198745 -633.821018387602 0.000070282390 -633.821017791297 0.000000596306 -633.821018586986 -0.000000795689 -633.821018596092 -0.000000009106 -633.821018613233 -0.000000017142 -633.821018613507 -0.000000000274 -633.821018613580 -0.000000000073 -633.821018613578 0.000000000002 -633.821018614 12 6.309372804268e+02 -2.823163411336e+03 8.902805771202e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214987. IVT= 74332 IEndB= 74332 NGot= 4160749568 MDV= 4119764702 LenX= 4119764702 LenY= 4119746305 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= 9045 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 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 -24.276155 -18.844920 -18.801446 -18.778475 -10.067896 -9.996188 -9.993498 -9.935304 -9.926492 -9.926135 -9.924849 -9.923125 -1.104290 -1.052515 -0.976881 -0.949597 -0.800522 -0.726724 -0.698043 -0.666518 -0.591417 -0.574570 -0.546405 -0.503842 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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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13099 0.86133 1.02574 0.91666 1.11175 1.42406 1.38055 0.35543 0.49970 0.49943 1.13234 0.85947 0.94534 0.91315 1.24929 1.03635 1.15773 0.44939 0.33356 0.37284 1.13235 0.85938 0.95436 0.88434 1.22553 1.01671 1.20761 0.45732 0.22947 0.43548 1.13255 0.85915 0.97830 0.85381 1.05854 1.25518 1.05756 0.32641 0.42828 0.28430 1.17439 0.81399 0.75361 0.41410 0.86609 0.91656 0.80458 -0.11136 -0.16587 0.16631 1.17438 0.81402 0.74032 0.62672 0.88319 0.74373 0.94847 0.05999 0.07136 0.20479 1.17440 0.81406 0.75335 0.55546 0.90471 0.93927 0.76456 0.06053 0.16772 0.21069 1.17438 0.81408 0.75199 0.55133 0.90722 0.92641 0.78124 0.04237 0.13381 0.23670 1.17435 0.81415 0.75098 0.54085 0.91529 0.91351 0.80142 0.09060 0.11282 0.24196 1.17435 0.81415 0.75082 0.53834 0.91464 0.91937 0.79676 0.08517 0.13763 0.22818 1.17455 0.81400 0.78298 0.32596 0.68259 0.96369 0.83422 0.02457 -0.08554 0.16386 1.17469 0.81394 0.81310 0.24272 0.78867 0.80870 0.82359 0.14307 0.09772 0.12772 0.50888 0.21785 0.50972 0.21414 0.51258 0.22512 0.50927 0.23304 0.50957 0.23405 0.47292 0.15916 0.46899 0.13923 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 F O O O C C C C C C C C H H H H H H H -0.205624 -0.449453 -0.402558 -0.234068 0.367607 -0.266954 -0.344750 -0.319530 -0.355922 -0.359421 0.319122 0.166074 0.273268 0.276143 0.262301 0.257682 0.256386 0.367912 0.391783 0.00000 6.19361433e-01 8.98236298e-01 3.54670721e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5743 2.2831 0.0901 2.7747 -76.3903 -59.7160 -71.9128 7.3741 0.9637 -2.8316 -7.0506 9.6237 -2.5731 7.3741 0.9637 -2.8316 26.1772 12.3205 7.7696 1.5039 18.9646 -4.7774 -7.9816 3.5675 20.5279 4.4070 -2279.0944 -491.2888 -198.1283 33.0676 44.2921 12.1409 -2.5014 26.6313 4.2584 -342.9896 -410.0525 -133.1160 -2.5838 50.4345 -1.3999 0 -633.8210186 4.273E-9 8.239E-5 -5.2419273,7.1549814,-1.9130541,5.482497,0.7164777,-2.1052533 C01 [X(C8H7F1O3)] 0.6193614 0.8982363 0.0354671 @ -0.000181637 0.000012477 0.000043640 -0.000036306 -0.000074396 -0.000002727 0.000031239 -0.000195616 0.000061776 0.000097423 -0.000104581 0.000106733 0.000010257 0.000074953 -0.000013913 0.000079590 -0.000019322 -0.000068424 -0.000094941 -0.000058882 0.000039261 0.000031223 -0.000041790 0.000035876 0.000016793 -0.000012739 -0.000001709 -0.000043119 0.000027557 0.000008203 0.000244487 0.000008349 -0.000071860 -0.000165968 0.000344665 -0.000131425 -0.000006996 -0.000017528 0.000016036 0.000021507 0.000010197 -0.000012712 0.000004153 0.000012380 -0.000015758 -0.000011052 0.000005238 -0.000005714 -0.000000890 -0.000002734 0.000002882 0.000013079 0.000026917 0.000008995 -0.000008841 0.000004856 0.000000840 163.08220319999998 AuxInfo=1/0/N:7,8,9,10,5,11,6,12,1,2,3,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,12.1/rA:19FOOO1C3CC3C3C3C3C3C3HHHHHHH/rB:;;;;s2s5;s5;s5;s7;s8;s1s9s10;s3s4s6;s6;s7;s8;s9;s10;s2;s3;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000098068 EM64L-G09RevD.01 21-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C8H7FO3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 163.08220319999998 0 1 AuxInfo=1/0/N:7,8,9,10,5,11,6,12,1,2,3,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,12.1/rA:19FOOO1C3CC3C3C3C3C3C3HHHHHHH/rB:;;;;s2s5;s5;s5;s7;s8;s1s9s10;s3s4s6;s6;s7;s8;s9;s10;s2;s3;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6399.inp" -scrdir="/scratch/" chk=000098068-Freq.chk nprocshared=8 mem=31GB #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 000098068 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 19 16 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000364 0.000091 0.036094 0.012801 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.053565e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 668.1245291807 134 316 134 44 44 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.08220319999998 AuxInfo=1/0/N:7,8,9,10,5,11,6,12,1,2,3,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,12.1/rA:19FOOO1C3CC3C3C3C3C3C3HHHHHHH/rB:;;;;s2s5;s5;s5;s7;s8;s1s9s10;s3s4s6;s6;s7;s8;s9;s10;s2;s3;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 6.435965 0.000000 6.637878 3.646508 0.000000 7.160327 2.736016 2.326477 0.000000 4.205762 2.490885 3.098970 3.411581 0.000000 5.748121 1.452685 2.437610 2.460873 1.542501 0.000000 3.703826 2.802093 4.388055 4.136555 1.414032 2.555985 0.000000 3.701836 3.807627 3.107606 4.201748 1.417865 2.573439 2.448711 0.000000 2.421008 4.212043 5.380447 5.337888 2.455121 3.862575 1.413009 2.834843 0.000000 2.419920 4.942126 4.390257 5.388909 2.456284 3.872844 2.834745 1.411250 2.467402 0.000000 1.409795 5.066641 5.345692 5.834912 2.795967 4.338336 2.417617 2.417789 1.404200 1.406141 0.000000 6.464946 2.425656 1.386994 1.251737 2.531162 1.537083 3.582601 3.162985 4.776287 4.467243 5.098478 0.000000 6.200723 2.072328 2.590851 3.220318 2.176228 1.105061 3.299168 2.826923 4.507238 4.169250 4.817376 2.156853 0.000000 4.597881 2.376795 4.844053 4.099485 2.165118 2.730848 1.093292 3.432584 2.182331 3.927566 3.417236 3.785300 3.533877 0.000000 4.586244 4.189514 2.548849 4.213243 2.182222 2.778928 3.441559 1.094899 3.929734 2.170571 3.412301 3.057611 2.746736 4.335696 0.000000 2.646852 4.845570 6.388478 6.098532 3.455087 4.748716 2.194047 3.928383 1.093788 3.449629 2.170495 5.675886 5.430067 2.542475 5.023258 0.000000 2.642894 5.936437 4.879583 6.176700 3.457294 4.764607 3.928204 2.193254 3.448700 1.093723 2.171319 5.215163 4.934711 5.021041 2.525080 4.336725 0.000000 6.840855 0.997013 3.708817 2.168294 3.001435 1.999491 3.212778 4.304689 4.589358 5.415178 5.494057 2.341739 2.804243 2.689898 4.674447 5.153950 6.410415 0.000000 7.277819 4.373625 0.995943 2.427371 3.952578 3.308656 5.158408 3.916392 6.105238 5.090913 6.042870 1.967809 3.539300 5.579371 3.338835 7.083671 5.496775 4.247283 0.000000 C8H7FO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.08220319999998 AuxInfo=1/0/N:7,8,9,10,5,11,6,12,1,2,3,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,12.1/rA:19FOOO1C3CC3C3C3C3C3C3HHHHHHH/rB:;;;;s2s5;s5;s5;s7;s8;s1s9s10;s3s4s6;s6;s7;s8;s9;s10;s2;s3;/rC:;;;;;;;;;;;;;;;;;;; 1.9741717 0.5095850 0.4428477 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3741 NPrTT= 19579 LenC2= 3499 LenP2D= 12492. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 7.41D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 132 132 132 132 132 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -633.597306977508 -633.540295377898 0.057011599610 -633.738591538041 -0.198296160142 -633.692933550820 0.045657987220 -633.799323880922 -0.106390330101 -633.820527421398 -0.021203540477 -633.820906986430 -0.000379565032 -633.821005919612 -0.000098933182 -633.821014975281 -0.000009055668 -633.821020422743 -0.000005447462 -633.821020487204 -0.000000064461 -633.821020586307 -0.000000099103 -633.821020607487 -0.000000021179 -633.821020621243 -0.000000013757 -633.821020622453 -0.000000001210 -633.821020622489 -0.000000000036 -633.821020622501 -0.000000000012 -633.821020623 17 6.309373698184e+02 -2.823163440946e+03 8.902805213245e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42215207. IVT= 74552 IEndB= 74552 NGot= 4160749568 MDV= 4119764482 LenX= 4119764482 LenY= 4119746085 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= 9045 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 4160749240 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42146454. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 6.60D-15 1.67D-09 XBig12= 2.10D+02 7.98D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 6.60D-15 1.67D-09 XBig12= 6.79D+01 1.84D+00. 57 vectors produced by pass 2 Test12= 6.60D-15 1.67D-09 XBig12= 5.00D-01 1.03D-01. 57 vectors produced by pass 3 Test12= 6.60D-15 1.67D-09 XBig12= 2.52D-04 1.85D-03. 48 vectors produced by pass 4 Test12= 6.60D-15 1.67D-09 XBig12= 3.32D-08 2.35D-05. 6 vectors produced by pass 5 Test12= 6.60D-15 1.67D-09 XBig12= 4.68D-12 2.27D-07. 2 vectors produced by pass 6 Test12= 6.60D-15 1.67D-09 XBig12= 1.47D-15 5.67D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 284 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 91.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 118.807 -1.371 98.200 1.777 9.456 56.513 211.356 -11.686 202.151 7.089 34.296 102.133 (Enter /mnt/data/applications/G09/g09/l716.exe) PT430.100S 2017-06-21T16:42:21.000+02:00 -24.27616 -18.84492 -18.80144 -18.77847 -10.06789 -9.99619 -9.99349 -9.93531 -9.92649 -9.92614 -9.92485 -9.92313 -1.10429 -1.05251 -0.97688 -0.94959 -0.80052 -0.72673 -0.69805 -0.66652 -0.59142 -0.57457 -0.54641 -0.50384 -0.49296 -0.46171 -0.45890 -0.43998 -0.42739 -0.40992 -0.39822 -0.39453 -0.39386 -0.37290 -0.34906 -0.34338 -0.32603 -0.31294 -0.30662 -0.30252 -0.27365 -0.24582 -0.24439 -0.22685 -0.08316 -0.05718 -0.04487 0.00933 0.03796 0.04705 0.07898 0.09644 0.11311 0.11823 0.14017 0.14359 0.15449 0.16470 0.17190 0.17782 0.20255 0.21703 0.24321 0.24885 0.26439 0.27515 0.29381 0.30632 0.31369 0.32445 0.33835 0.33975 0.35617 0.37393 0.37736 0.38577 0.39246 0.39782 0.41856 0.42554 0.43426 0.44530 0.46889 0.47832 0.49269 0.51785 0.52433 0.56031 0.59758 0.60488 0.62679 0.63483 0.66771 0.69356 0.73048 0.74390 0.75652 0.77377 0.80540 0.83821 0.87168 0.87678 0.89361 0.90530 0.92238 0.94123 0.95394 0.96734 0.99794 1.02879 1.02973 1.05797 1.09132 1.19050 1.21134 1.24285 1.31752 1.44345 1.56242 1.64368 1.70120 1.92662 22.23741 22.38930 22.49688 22.55312 22.57184 22.62513 22.67052 22.75821 41.41890 41.48406 41.50869 52.98731 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 F O O O C C C C C C C C H H H H H H H -0.205616 -0.449446 -0.402541 -0.234046 0.367580 -0.266913 -0.344690 -0.319593 -0.355810 -0.359435 0.319070 0.165998 0.273252 0.276143 0.262311 0.257653 0.256395 0.367905 0.391784 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 F O O O C C C C C C C C -0.205616 -0.081540 -0.010757 -0.234046 0.367580 0.006339 -0.068547 -0.057282 -0.098158 -0.103040 0.319070 0.165998 0.00000 -6.58866159e-01 -8.67668258e-01 6.71875342e-02 1.18807413e+02 -1.37092057e+00 9.81997993e+01 1.77681179e+00 9.45595431e+00 5.65129267e+01 -6.9592 -0.0008 0.0001 0.0003 4.8710 9.1423 24.4820 56.5576 92.5325 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.2204 56.5558 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