Gaussian 09 GINC-KIMIK2158 CBGUSER 000154839 EM64L-G09RevD.01 1-Sep-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 160.09980639999998 0 1 AuxInfo=1/0/N:10,9,8,7,12,11,4,6,5,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2/rA:17FFN2C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;s3s4;s1s4;s4;s5;s6;s8s9;s2s7;s3s11;s7;s8;s9;s10;s12;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18955.inp" -scrdir="/scratch/" chk=000154839.chk nprocshared=12 mem=21GB #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 000154839 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 19 19 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 18.9984033 18.9984033 14.0030740 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 1 2 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 4 4 4 5 6 7 7 8 8 9 9 10 11 12 6 11 5 12 5 6 7 8 9 11 13 10 14 10 15 16 12 17 1.3415 1.3373 1.3464 1.3528 1.4107 1.4052 1.4014 1.3921 1.3919 1.3875 1.0875 1.3971 1.0885 1.3893 1.0855 1.0861 1.3801 1.085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 3 3 4 1 1 4 4 4 11 5 5 10 6 6 10 8 8 9 2 2 7 3 3 11 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 12 6 7 7 4 8 8 4 9 9 11 13 13 10 14 14 10 15 15 9 16 16 7 12 12 11 17 17 118.2203 120.3325 118.0834 121.5841 121.8456 120.0931 118.0613 120.5947 119.0076 120.3977 120.2037 120.8483 118.9479 121.6147 119.8015 118.5838 119.5729 120.1766 120.2505 120.0209 119.9109 120.0682 121.1837 121.2827 117.5336 124.1134 115.0846 120.8019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 5 5 6 6 7 7 5 5 7 7 5 5 6 6 3 3 4 4 1 1 4 4 4 4 13 13 5 5 14 14 6 6 15 15 2 2 7 7 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 5 5 12 12 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 10 10 10 10 12 12 12 12 4 8 11 17 3 8 3 8 1 9 1 9 11 13 11 13 10 14 10 14 10 15 10 15 2 12 2 12 9 16 9 16 8 16 8 16 3 17 3 17 0.0146 179.9949 -0.0097 179.9845 179.9946 0.0139 -0.0193 -180.0 -179.9898 -0.0095 0.0246 -179.9951 0.0187 -179.9957 -179.9954 -0.0097 -179.9951 0.0085 -0.0141 179.9895 179.9853 -0.0085 0.0047 -179.9892 -179.9945 -0.0138 0.0196 -179.9997 0.0097 179.9989 -179.9939 -0.0047 -0.0047 -179.9939 179.9892 0.0 179.99 -0.0039 0.0093 -179.9845 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 96 102 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 17 17 17 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= 3403 NPrTT= 18033 LenC2= 3212 LenP2D= 11824. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 5.03D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.02040 0.02045 0.02102 0.02122 0.02148 0.02156 0.02165 0.02181 0.02193 0.02214 0.02255 0.02297 0.02339 0.02344 0.14211 0.16000 0.16006 0.16011 0.16067 0.19837 0.22136 0.23363 0.23622 0.24316 0.24969 0.25026 0.25094 0.34996 0.35087 0.35264 0.35337 0.35448 0.38138 0.40196 0.42421 0.44182 0.44945 0.45718 0.46874 0.47414 0.48594 0.49589 0.53990 0.55198 0.57606 RFO step: Lambda=-6.02278091D-06. 1 2 0.00074946 0.00000037 0.00000031 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.66408 2.65241 2.62909 2.54005 2.74735 2.69674 2.70352 2.70637 2.62238 2.62202 2.06546 2.63997 2.06597 2.70549 2.06686 2.06860 2.70095 2.07108 2.06425 2.04690 2.07560 2.16069 2.12471 2.07041 2.08806 2.04846 2.08441 2.15031 2.04202 2.11726 2.12391 2.09877 2.05392 2.13050 2.07014 2.09464 2.11841 2.11219 2.09692 2.07407 2.09364 2.06181 2.12774 2.13205 2.06010 2.09103 0.00001 3.14158 -0.00002 3.14156 3.14158 0.00001 0.00001 -3.14156 -3.14159 -0.00001 -0.00002 3.14155 -0.00003 -3.14159 3.14159 0.00004 -3.14157 0.00001 0.00000 3.14159 3.14157 -0.00001 0.00000 -3.14159 -3.14155 0.00003 0.00000 3.14158 -0.00002 -3.14159 3.14159 0.00001 0.00001 3.14159 -3.14158 -0.00001 3.14158 0.00000 -0.00001 -3.14159 0.00071 0.00017 -0.00013 0.00005 -0.00099 -0.00059 -0.00005 -0.00067 -0.00008 -0.00019 -0.00008 0.00011 0.00000 -0.00035 -0.00012 -0.00016 -0.00076 -0.00009 -0.00021 0.00011 0.00008 -0.00019 0.00009 -0.00015 0.00005 0.00022 -0.00030 0.00008 -0.00004 -0.00011 0.00015 0.00015 -0.00002 -0.00012 -0.00012 0.00011 0.00001 -0.00026 0.00012 0.00014 0.00020 -0.00011 -0.00009 0.00017 -0.00011 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00168 0.00154 0.00039 -0.00033 -0.00078 -0.00050 0.00014 -0.00015 -0.00036 -0.00069 -0.00028 -0.00034 -0.00008 0.00007 -0.00030 -0.00007 -0.00009 -0.00022 -0.00038 -0.00082 0.00036 0.00046 0.00014 -0.00052 0.00038 -0.00071 -0.00032 0.00103 -0.00069 -0.00010 0.00079 0.00024 -0.00089 0.00065 -0.00045 0.00047 -0.00002 -0.00038 0.00061 -0.00023 0.00022 -0.00089 0.00068 -0.00010 0.00085 -0.00075 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -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 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00034 -0.00061 -0.00034 0.00035 -0.00173 -0.00096 -0.00009 -0.00129 0.00016 0.00015 0.00001 0.00060 0.00010 -0.00053 -0.00008 -0.00038 -0.00136 -0.00003 -0.00069 0.00076 0.00014 -0.00091 0.00032 -0.00010 -0.00023 0.00139 -0.00103 -0.00037 0.00011 -0.00064 0.00053 0.00044 0.00057 -0.00100 0.00002 0.00006 -0.00008 -0.00062 -0.00007 0.00069 0.00064 0.00006 -0.00070 0.00081 -0.00113 0.00032 -0.00003 0.00002 0.00003 0.00007 0.00002 -0.00003 0.00000 -0.00005 -0.00002 0.00002 0.00000 0.00005 0.00003 -0.00002 0.00001 -0.00004 -0.00004 -0.00003 0.00001 0.00002 0.00005 0.00003 0.00000 -0.00002 -0.00007 -0.00003 -0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00004 0.00000 0.00000 -0.00003 0.00202 0.00093 0.00004 0.00002 -0.00251 -0.00146 0.00005 -0.00144 -0.00020 -0.00054 -0.00027 0.00026 0.00002 -0.00046 -0.00038 -0.00046 -0.00145 -0.00025 -0.00107 -0.00006 0.00050 -0.00044 0.00046 -0.00061 0.00015 0.00069 -0.00135 0.00067 -0.00058 -0.00074 0.00132 0.00068 -0.00033 -0.00035 -0.00043 0.00053 -0.00010 -0.00100 0.00054 0.00046 0.00085 -0.00084 -0.00002 0.00070 -0.00028 -0.00043 -0.00002 0.00001 0.00003 0.00005 0.00002 -0.00002 -0.00001 -0.00004 -0.00001 0.00001 0.00001 0.00004 0.00004 -0.00001 0.00001 -0.00004 -0.00003 -0.00002 0.00000 0.00001 0.00003 0.00002 0.00000 -0.00001 -0.00006 -0.00004 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00003 0.00000 0.00000 -0.00002 2.66610 2.65334 2.62914 2.54007 2.74484 2.69527 2.70358 2.70493 2.62218 2.62148 2.06519 2.64023 2.06599 2.70503 2.06648 2.06814 2.69950 2.07082 2.06318 2.04684 2.07610 2.16024 2.12517 2.06980 2.08821 2.04915 2.08306 2.15098 2.04145 2.11651 2.12522 2.09944 2.05359 2.13015 2.06971 2.09517 2.11831 2.11119 2.09746 2.07454 2.09450 2.06097 2.12772 2.13276 2.05982 2.09060 -0.00001 3.14159 0.00001 -3.14157 -3.14159 -0.00001 0.00001 3.14159 3.14158 0.00001 -0.00001 -3.14159 0.00000 3.14159 -3.14159 0.00000 3.14159 -0.00001 0.00001 -3.14159 -3.14158 0.00001 0.00000 3.14159 3.14157 -0.00001 -0.00001 -3.14159 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 -3.14158 0.00000 0.00000 3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000993 0.000209 0.002721 0.000750 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.996087e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 3 4 4 4 5 6 7 7 8 8 9 9 10 11 12 6 11 5 12 5 6 7 8 9 11 13 10 14 10 15 16 12 17 1.4098 1.4036 1.3913 1.3441 1.4538 1.4271 1.4306 1.4322 1.3877 1.3875 1.093 1.397 1.0933 1.4317 1.0937 1.0947 1.4293 1.096 -DE/DX = 0.0007|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.001|-DE/DX = -0.0006|-DE/DX = -0.0001|-DE/DX = -0.0007|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0008|-DE/DX = -0.0001 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 5 5 5 6 3 3 4 1 1 4 4 4 11 5 5 10 6 6 10 8 8 9 2 2 7 3 3 11 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 12 6 7 7 4 8 8 4 9 9 11 13 13 10 14 14 10 15 15 9 16 16 7 12 12 11 17 17 118.2728 117.2787 118.9231 123.7982 121.7369 118.626 119.6372 117.3682 119.4279 123.2039 116.9993 121.3098 121.691 120.2505 117.6807 122.0688 118.6102 120.0139 121.3759 121.0196 120.1447 118.8357 119.9569 118.1328 121.9104 122.1576 118.0351 119.8074 -DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 12 12 5 5 6 6 7 7 5 5 7 7 5 5 6 6 3 3 4 4 1 1 4 4 4 4 13 13 5 5 14 14 6 6 15 15 2 2 7 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 5 5 12 12 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 10 10 10 10 12 12 12 4 8 11 17 3 8 3 8 1 9 1 9 11 13 11 13 10 14 10 14 10 15 10 15 2 12 2 12 9 16 9 16 8 16 8 16 3 17 3 0.0006 179.9994 -0.0009 -180.0016 -180.0008 0.0004 0.0008 180.0021 180.0004 -0.0005 -0.0013 -180.0022 -0.0019 180.0003 -180.0002 0.0021 180.0014 0.0008 0.0002 -180.0004 -180.001 -0.0008 -0.0001 180.0001 180.0022 0.0017 0.0 -180.0006 -0.0009 180.0 -180.0002 0.0007 0.0008 179.9999 -179.9994 -0.0003 -180.0008 -0.0001 -0.0003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 160.09980639999998 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 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 N 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.13092 0.86136 1.02445 0.90758 1.43174 1.11911 1.39314 0.49094 0.31362 0.49199 1.13093 0.86134 1.02615 0.90461 1.18082 1.36688 1.39472 0.34466 0.45100 0.49227 1.15975 0.83026 0.89081 0.75001 0.93027 1.17308 0.82730 -0.12648 0.28615 0.27500 1.17422 0.81383 0.75804 0.36488 0.92503 0.93797 0.81191 -0.07058 -0.14942 0.23186 1.17425 0.81380 0.77009 0.31113 0.92327 0.91726 0.80339 -0.03547 0.09487 0.20796 1.17437 0.81387 0.77944 0.26384 0.98642 0.70177 0.85271 -0.00832 0.03379 0.18460 1.17428 0.81404 0.75065 0.54684 0.91927 0.96751 0.76626 0.03910 0.21501 0.23298 1.17434 0.81401 0.75531 0.52932 0.91896 0.95813 0.75846 0.02120 0.17362 0.21923 1.17430 0.81410 0.75097 0.54292 0.93535 0.93730 0.78160 0.14959 0.06945 0.25029 1.17437 0.81413 0.75703 0.51120 0.95117 0.92264 0.75337 0.08947 -0.03904 0.23961 1.17434 0.81401 0.77806 0.24002 0.77622 0.93385 0.84929 -0.01747 -0.09103 0.18647 1.17432 0.81411 0.76511 0.50581 0.92875 0.92754 0.77192 0.19153 0.18382 0.22365 0.51084 0.19954 0.51454 0.21940 0.51405 0.22347 0.51790 0.23754 0.51617 0.21267 -1.7261 -0.0573 0.0000 1.7270 -61.0426 -70.4862 -68.7980 -1.8887 -0.0004 0.0003 5.7330 -3.7106 -2.0224 -1.8887 -0.0004 0.0003 -33.2813 -9.6811 0.0022 -0.7031 15.7136 0.0028 6.8901 -5.5198 -0.0006 -0.0020 -1462.0868 -738.5165 -69.5875 50.6971 -0.0132 -45.2105 0.0030 -0.0104 -0.0005 -354.2179 -281.3822 -135.6947 -0.0003 -0.0047 3.8402 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.09980639999998 AuxInfo=1/0/N:10,9,8,7,12,11,4,6,5,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2/rA:17FFN2C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;s3s4;s1s4;s4;s5;s6;s8s9;s2s7;s3s11;s7;s8;s9;s10;s12;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.167116 0.000000 4.907040 3.677021 0.000000 2.423553 3.701358 2.485387 0.000000 3.740072 4.165556 1.391256 1.453837 0.000000 1.409769 4.933291 3.751552 1.427051 2.460054 0.000000 2.871647 2.416660 2.878400 1.430642 2.484397 2.520827 0.000000 4.225933 5.597468 2.428128 2.494781 1.432150 2.816186 3.792096 0.000000 2.415694 6.164658 4.247091 2.476110 2.856312 1.387702 3.797317 2.462270 0.000000 3.718102 6.432251 3.707957 2.855435 2.453274 2.424489 4.285578 1.397011 1.431685 0.000000 4.254789 1.403596 2.427881 2.402969 2.763910 3.743575 1.387514 4.196060 4.877699 5.045847 0.000000 5.088100 2.429972 1.344138 2.793176 2.348162 4.215816 2.462637 3.650209 5.046498 4.800948 1.429279 0.000000 2.583463 2.677910 3.971272 2.206029 3.488176 2.803811 1.092996 4.694170 4.186837 4.959904 2.170997 3.460778 0.000000 5.318856 6.167748 2.618812 3.471434 2.168173 3.909189 4.650316 1.093265 3.465501 2.183729 4.802881 3.958245 5.627050 0.000000 2.642421 7.081991 5.340826 3.458697 3.950010 2.154157 4.673811 3.456219 1.093735 2.208288 5.852005 6.115838 4.881497 4.378891 0.000000 4.593407 7.507381 4.590522 3.949962 3.447924 3.409726 5.380211 2.164681 2.181678 1.094657 6.114021 5.771981 6.037697 2.527268 2.529216 0.000000 6.161951 2.651443 2.095860 3.889057 3.339056 5.311641 3.444172 4.522384 6.112229 5.765204 2.191185 1.095966 4.354039 4.632278 7.189731 6.681401 0.000000 1.6531582 0.7540758 0.5178585 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= 128 128 128 128 128 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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= 3403 NPrTT= 18033 LenC2= 3206 LenP2D= 11733. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 5.48D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 128 128 128 128 128 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -599.535050389655 -599.544302278724 -0.009251889069 -599.634372509297 -0.090070230573 -599.641910500566 -0.007537991269 -599.665467646554 -0.023557145988 -599.668097206882 -0.002629560327 -599.668261377168 -0.000164170287 -599.668270848600 -0.000009471432 -599.668273964798 -0.000003116198 -599.668175317364 0.000098647434 -599.668175444685 -0.000000127320 -599.668175444926 -0.000000000241 -599.668175520936 -0.000000076010 -599.668175530914 -0.000000009977 -599.668175531110 -0.000000000197 -599.668175531135 -0.000000000025 -599.668175531149 -0.000000000014 -599.668175531 17 5.977973151284e+02 -2.700645789263e+03 8.557254314673e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37452474. IVT= 71624 IEndB= 71624 NGot= 2818572288 MDV= 2782243795 LenX= 2782243795 LenY= 2782226454 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.79094065e-01 -2.25544056e-02 5.56813089e-07 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 9 9 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 0.004501451 -0.047891197 -0.000001405 0.042108651 -0.020218847 0.000002893 0.032604590 0.014901173 -0.000017998 0.009131982 -0.024481456 -0.000037089 -0.011273490 -0.001033965 0.000040405 -0.024024994 0.043981090 0.000017368 0.018925553 -0.022605300 0.000031357 -0.031960335 0.024688513 -0.000015777 -0.002258691 -0.028803661 -0.000004613 0.007687424 0.024911476 0.000010231 -0.047584040 -0.007277536 -0.000028672 -0.000188345 0.045148406 0.000005825 -0.001340875 -0.005450283 -0.000005155 0.004074667 0.003877064 -0.000000204 -0.004154365 -0.005365651 -0.000002692 -0.004517489 0.002609968 -0.000002613 0.008268305 0.003010205 0.000008138 0.047891197 0.018622859 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -599.684927747985 -599.684989937384 -0.000062189399 -599.684983673543 0.000006263841 -599.685013872014 -0.000030198471 -599.685016422521 -0.000002550507 -599.685016500806 -0.000000078285 -599.685016528956 -0.000000028149 -599.685016529429 -0.000000000473 -599.685016529503 -0.000000000074 -599.685016529519 -0.000000000016 -599.685016529522 -0.000000000003 -599.685016530 11 5.968843245049e+02 -2.675033682982e+03 8.435550305799e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37452474. IVT= 71624 IEndB= 71624 NGot= 2818572288 MDV= 2782243795 LenX= 2782243795 LenY= 2782226454 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= 8515 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 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 -24.294605 -24.292705 -14.026837 -10.014331 -10.010627 -9.969513 -9.965281 -9.957523 -9.949421 -9.938240 -9.937189 -9.927730 -1.123929 -1.121109 -0.894412 -0.802955 -0.763503 -0.713068 -0.694667 -0.620976 -0.600184 -0.567404 -0.514321 -0.508586 -0.493357 -0.459214 -0.450576 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 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 N 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.13099 0.86132 1.02598 0.91730 1.42626 1.09454 1.39506 0.50030 0.34226 0.50494 1.13099 0.86131 1.02756 0.91504 1.15219 1.36739 1.39501 0.36521 0.46812 0.50436 1.15981 0.83023 0.89250 0.76621 0.92312 1.16310 0.82039 -0.10632 0.28672 0.28149 1.17431 0.81391 0.75467 0.42155 0.91101 0.91613 0.80107 -0.08382 -0.18385 0.23752 1.17438 0.81387 0.76414 0.40509 0.89824 0.89122 0.78916 -0.02495 0.07788 0.21808 1.17450 0.81384 0.77895 0.33222 0.97397 0.67239 0.84652 -0.03022 0.02500 0.19487 1.17432 0.81408 0.75195 0.54920 0.90477 0.96468 0.76486 0.04209 0.19615 0.22886 1.17439 0.81405 0.75597 0.54214 0.90584 0.95286 0.75351 0.03603 0.15827 0.22315 1.17434 0.81413 0.75050 0.56055 0.93252 0.92148 0.77693 0.13790 0.07139 0.24878 1.17441 0.81416 0.75655 0.53058 0.94794 0.90481 0.75057 0.08537 -0.03239 0.24394 1.17451 0.81398 0.77925 0.32501 0.74229 0.91447 0.83698 -0.02410 -0.10273 0.19948 1.17438 0.81413 0.76722 0.52544 0.92862 0.90581 0.76396 0.17206 0.17422 0.22051 0.50490 0.19845 0.51054 0.22180 0.50854 0.23017 0.51380 0.24561 0.50980 0.22422 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 F F N C C C C C C C C C H H H H H -0.198950 -0.187186 -0.017242 0.237498 -0.007110 0.217953 -0.390952 -0.316204 -0.388515 -0.175954 0.340857 -0.446352 0.296651 0.267655 0.261284 0.240581 0.265984 0.00000 -7.88539642e-01 1.76859384e-01 2.93880937e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0043 0.4495 0.0000 2.0541 -61.7018 -70.6202 -69.4332 -1.8030 0.0000 0.0000 5.5499 -3.3684 -2.1815 -1.8030 0.0000 0.0000 -40.6580 -6.5889 0.0016 1.0602 18.4417 0.0007 7.0083 -5.3628 0.0007 -0.0002 -1514.4772 -771.7997 -70.7426 59.3368 -0.0025 -52.6037 -0.0044 -0.0034 -0.0041 -365.9601 -291.2606 -142.1661 -0.0009 -0.0019 3.5511 0 -599.6850165 4.515E-9 3.706E-4 4.1262357,-2.5043536,-1.6218821,-1.340511,-0.0000164,-0.0000293 C01 [X(C9H5F2N1)] -0.7885396 0.1768594 0.0000029 @ -0.000193194 -0.000713584 -0.000000408 0.000204848 0.000027084 0.000000891 -0.000145240 0.000268515 -0.000001328 -0.000556289 0.000905700 0.000002656 -0.000355669 -0.000754678 0.000001869 0.000828760 0.001090139 0.000000580 0.000179285 0.000022391 -0.000003600 0.000864867 -0.000471699 0.000000404 -0.000026261 0.000006830 0.000000107 -0.000459756 -0.000118834 -0.000001904 -0.000309995 0.000585876 -0.000000283 0.000008215 -0.000936686 -0.000000814 -0.000131916 0.000071416 0.000000627 -0.000040929 0.000005252 -0.000000063 0.000075838 0.000108120 0.000000174 0.000145335 -0.000061811 0.000000326 -0.000087899 -0.000034030 0.000000765 160.09980639999998 AuxInfo=1/0/N:10,9,8,7,12,11,4,6,5,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2/rA:17FFN2C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;s3s4;s1s4;s4;s5;s6;s8s9;s2s7;s3s11;s7;s8;s9;s10;s12;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2105 CBGUSER 000154839 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C9H5F2N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.09980639999998 0 1 AuxInfo=1/0/N:10,9,8,7,12,11,4,6,5,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2/rA:17FFN2C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;s3s4;s1s4;s4;s5;s6;s8s9;s2s7;s3s11;s7;s8;s9;s10;s12;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4848.inp" -scrdir="/scratch/" chk=000154839-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 000154839 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 19 19 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 18.9984033 18.9984033 14.0030740 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 1 2 0 0 0 0 0 0 0 0 0 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 (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| 0.001090 0.000370 0.004019 0.001167 0.000450 0.000300 0.001800 0.001200 NO NO NO YES -6.232920e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 634.9092916862 130 308 130 42 42 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.09980639999998 AuxInfo=1/0/N:10,9,8,7,12,11,4,6,5,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2/rA:17FFN2C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;s3s4;s1s4;s4;s5;s6;s8s9;s2s7;s3s11;s7;s8;s9;s10;s12;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.167116 0.000000 4.907040 3.677022 0.000000 2.423554 3.701358 2.485386 0.000000 3.740073 4.165557 1.391255 1.453837 0.000000 1.409769 4.933291 3.751551 1.427051 2.460054 0.000000 2.871647 2.416660 2.878401 1.430643 2.484397 2.520827 0.000000 4.225934 5.597469 2.428128 2.494781 1.432151 2.816186 3.792096 0.000000 2.415694 6.164658 4.247090 2.476110 2.856312 1.387702 3.797317 2.462269 0.000000 3.718102 6.432251 3.707957 2.855435 2.453274 2.424489 4.285578 1.397011 1.431685 0.000000 4.254790 1.403596 2.427881 2.402969 2.763910 3.743575 1.387514 4.196060 4.877699 5.045847 0.000000 5.088100 2.429973 1.344139 2.793176 2.348162 4.215815 2.462636 3.650209 5.046498 4.800948 1.429278 0.000000 2.583463 2.677910 3.971272 2.206029 3.488176 2.803811 1.092995 4.694171 4.186837 4.959904 2.170998 3.460777 0.000000 5.318856 6.167749 2.618811 3.471433 2.168173 3.909189 4.650316 1.093264 3.465501 2.183728 4.802881 3.958245 5.627049 0.000000 2.642421 7.081991 5.340826 3.458697 3.950010 2.154157 4.673810 3.456219 1.093736 2.208289 5.852005 6.115837 4.881497 4.378891 0.000000 4.593407 7.507382 4.590521 3.949962 3.447924 3.409726 5.380211 2.164681 2.181678 1.094656 6.114021 5.771981 6.037696 2.527267 2.529216 0.000000 6.161951 2.651443 2.095860 3.889057 3.339056 5.311641 3.444172 4.522385 6.112229 5.765204 2.191185 1.095967 4.354039 4.632278 7.189732 6.681401 0.000000 C9H5F2N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.09980639999998 AuxInfo=1/0/N:10,9,8,7,12,11,4,6,5,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2/rA:17FFN2C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;s3s4;s1s4;s4;s5;s6;s8s9;s2s7;s3s11;s7;s8;s9;s10;s12;/rC:;;;;;;;;;;;;;;;;; 1.6531579 0.7540757 0.5178585 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= 3403 NPrTT= 18033 LenC2= 3206 LenP2D= 11733. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 5.48D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 128 128 128 128 128 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -599.568230458960 -599.573173361507 -0.004942902547 -599.658150036598 -0.084976675091 -599.665832068905 -0.007682032307 -599.682812231896 -0.016980162990 -599.684875270156 -0.002063038260 -599.685056576931 -0.000181306775 -599.685063575699 -0.000006998769 -599.685066465859 -0.000002890160 -599.685017506860 0.000048958999 -599.685017579151 -0.000000072291 -599.685017622853 -0.000000043703 -599.685017688939 -0.000000066086 -599.685017696524 -0.000000007585 -599.685017696657 -0.000000000133 -599.685017696687 -0.000000000030 -599.685017696703 -0.000000000016 -599.685017697 17 5.968843194993e+02 -2.675033628056e+03 8.435549991733e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37452166. IVT= 71316 IEndB= 71316 NGot= 2818572288 MDV= 2782244103 LenX= 2782244103 LenY= 2782226762 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= 8515 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 2818571984 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37386115. 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 6.84D-15 1.85D-09 XBig12= 4.73D+02 1.49D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 6.84D-15 1.85D-09 XBig12= 1.04D+02 1.90D+00. 51 vectors produced by pass 2 Test12= 6.84D-15 1.85D-09 XBig12= 9.75D-01 1.48D-01. 51 vectors produced by pass 3 Test12= 6.84D-15 1.85D-09 XBig12= 9.92D-04 3.44D-03. 45 vectors produced by pass 4 Test12= 6.84D-15 1.85D-09 XBig12= 2.14D-07 6.89D-05. 12 vectors produced by pass 5 Test12= 6.84D-15 1.85D-09 XBig12= 1.91D-11 4.85D-07. 2 vectors produced by pass 6 Test12= 6.84D-15 1.85D-09 XBig12= 2.38D-15 6.39D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 263 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 157.961 -1.530 107.671 0.000 -0.001 40.236 351.659 -1.836 253.023 -0.001 -0.002 58.799 (Enter /mnt/data/applications/G09/g09/l716.exe) PT386.300S Fri Sep 1 01:01:24 2017 -24.29460 -24.29270 -14.02684 -10.01433 -10.01063 -9.96951 -9.96528 -9.95752 -9.94942 -9.93824 -9.93719 -9.92773 -1.12393 -1.12111 -0.89441 -0.80296 -0.76350 -0.71307 -0.69467 -0.62098 -0.60018 -0.56740 -0.51432 -0.50859 -0.49336 -0.45921 -0.45058 -0.43085 -0.42292 -0.41497 -0.40638 -0.39631 -0.36858 -0.36372 -0.35412 -0.34513 -0.32924 -0.31633 -0.29212 -0.25197 -0.22922 -0.22586 -0.10817 -0.07297 -0.03840 0.01811 0.02563 0.03466 0.10612 0.10671 0.11654 0.12617 0.13497 0.13769 0.16022 0.17257 0.19179 0.21687 0.22910 0.23611 0.24305 0.26216 0.27044 0.28511 0.29600 0.29969 0.31074 0.31863 0.33145 0.33299 0.34393 0.34735 0.35965 0.36514 0.37467 0.38323 0.38619 0.40036 0.42392 0.42662 0.42833 0.46409 0.48746 0.50888 0.52787 0.53595 0.55900 0.59242 0.60858 0.63276 0.64178 0.67017 0.70042 0.71204 0.73645 0.83267 0.85109 0.87766 0.89647 0.90611 0.91589 0.93063 0.93821 0.96871 0.97155 1.01204 1.02278 1.07906 1.10188 1.11641 1.14298 1.20032 1.23048 1.32647 1.40716 1.45930 1.90207 1.92529 22.21894 22.40142 22.51344 22.54570 22.56033 22.61178 22.63706 22.69379 22.74207 31.51910 52.96744 52.97573 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 F F N C C C C C C C C C H H H H H -0.198950 -0.187186 -0.017240 0.237481 -0.007108 0.217953 -0.390943 -0.316203 -0.388510 -0.175954 0.340860 -0.446355 0.296651 0.267655 0.261283 0.240582 0.265984 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 F F N C C C C C C C C C -0.198950 -0.187186 -0.017240 0.237481 -0.007108 0.217953 -0.094292 -0.048548 -0.127227 0.064628 0.340860 -0.180371 0.00000 7.88051822e-01 -1.79027616e-01 3.07386750e-06 1.57961082e+02 -1.52950687e+00 1.07671383e+02 -3.83543018e-04 -6.98557520e-04 4.02359475e+01 -0.0009 -0.0006 0.0003 5.9596 9.1664 10.0378 103.9209 165.5952 210.4613 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 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 103.9156 165.5903 210.4606 224.4876 327.6879 351.9181 414.9945 427.4371 483.3244 511.2406 512.5110 526.6186 558.5778 658.4756 672.3364 702.4088 752.9758 818.6660 850.9257 897.7261 906.1927 912.5551 919.0672 982.1826 1006.9520 1054.3749 1140.9096 1174.5196 1213.5269 1228.2898 1238.3500 1334.1739 1361.4038 1374.9530 1422.3812 1456.8932 1492.0181 1549.6980 1601.4875 1633.0664 3145.8616 3151.2067 3174.9035 3183.3794 3184.8354 7.8796 5.1133 13.3634 4.9654 5.6105 8.8071 8.9693 4.6310 5.6139 3.7180 8.6226 7.4077 3.5044 4.4270 10.0478 6.9291 1.7573 2.3020 4.4916 1.4978 1.4210 1.4245 6.7579 1.3219 3.6137 1.8812 1.6210 1.5259 3.1710 1.8485 2.3556 2.0881 5.2391 2.7773 4.3932 3.2136 5.1542 7.4218 7.1115 7.8750 1.0923 1.0879 1.0928 1.0939 1.0988 0.0501 0.0826 0.3487 0.1474 0.3550 0.6426 0.9101 0.4985 0.7727 0.5725 1.3344 1.2104 0.6442 1.1309 2.6761 2.0142 0.5870 0.9090 1.9162 0.7112 0.6875 0.6989 3.3632 0.7513 2.1588 1.2322 1.2432 1.2402 2.7514 1.6431 2.1283 2.1899 5.7211 3.0934 5.2368 4.0188 6.7602 10.5015 10.7462 12.3740 6.3690 6.3650 6.4898 6.5315 6.5668 1.0497 0.0033 1.4064 1.4472 7.2353 5.0544 2.9988 0.0109 6.9346 0.2806 13.6303 0.5959 5.0357 4.0944 2.1377 11.3750 23.0306 58.3113 3.1631 23.4297 18.8496 6.4049 25.3330 2.6512 42.9640 10.0739 46.3951 31.7609 26.3703 2.2607 47.1379 15.4961 29.9893 26.7377 16.2838 54.6539 23.0378 11.7657 65.6257 3.2009 8.5854 6.0388 3.2887 3.3923 5.5422 9 9 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 0.00 0.00 -0.24 0.00 0.00 0.35 0.00 0.00 -0.29 0.00 0.00 -0.11 0.00 0.00 -0.13 0.00 0.00 -0.06 0.00 0.00 -0.02 0.00 0.00 0.09 0.00 0.00 0.20 0.00 0.00 0.32 0.00 0.00 0.02 0.00 0.00 -0.22 0.00 0.00 0.10 0.00 0.00 0.12 0.00 0.00 0.30 0.00 0.00 0.54 0.00 0.00 -0.32 0.00 0.00 0.17 0.00 0.00 0.10 0.00 0.00 0.09 0.00 0.00 -0.28 0.00 0.00 -0.15 0.00 0.00 -0.06 0.00 0.00 -0.35 0.00 0.00 -0.09 0.00 0.00 0.13 0.00 0.00 0.05 0.00 0.00 -0.05 0.00 0.00 0.21 0.00 0.00 -0.49 0.00 0.00 -0.05 0.00 0.00 0.37 0.00 0.00 0.16 0.00 0.00 0.50 0.58 0.08 0.00 -0.28 -0.38 0.00 0.03 0.09 0.00 -0.05 0.22 0.00 -0.04 0.19 0.00 0.07 0.07 0.00 -0.17 0.10 0.00 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