Gaussian 09 GINC-KIMIK2025 CBGUSER 000237239 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 133.0794032 0 1 AuxInfo=1/0/N:7,8,5,6,10,9,4,1,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:16FO1NC3C3C3C3C3C3C3HHHHHH/rB:;;s3;s4;s4;s5;s6;s1s7s8;s2s3;s5;s6;s7;s8;s3;s10;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19945.inp" -scrdir="/scratch/" chk=000237239.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000237239 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 19 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 18.9984033 15.9949146 14.0030740 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 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 10 9 10 4 10 15 5 6 7 11 8 12 9 13 9 14 16 1.3354 1.2135 1.4326 1.41 1.0215 1.412 1.4083 1.3943 1.0883 1.3941 1.0976 1.3981 1.0897 1.3981 1.0906 1.1038 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 10 3 3 5 4 4 7 4 4 8 5 5 9 6 6 9 1 1 7 2 2 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 10 15 15 5 6 6 7 11 11 8 12 12 9 13 13 9 14 14 7 8 8 3 16 16 126.3628 115.3774 118.2598 117.4381 122.0811 120.4808 119.9882 120.7505 119.2613 119.8343 120.2923 119.8734 118.2933 120.5422 121.1645 118.5381 120.2911 121.1708 118.4824 118.6524 122.8652 123.3391 123.925 112.7359 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 15 15 4 4 15 15 3 3 6 6 3 3 5 5 4 4 11 11 4 4 12 12 5 5 13 13 6 6 14 14 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 4 4 4 4 10 10 10 10 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 5 6 5 6 2 16 2 16 7 11 7 11 8 12 8 12 9 13 9 13 9 14 9 14 1 8 1 8 1 7 1 7 -179.9096 0.0824 0.0618 -179.9462 -0.0289 -179.9886 -179.9995 0.0408 -179.9996 0.0115 0.0083 -179.9806 179.9988 -0.0118 -0.0095 179.98 -0.0008 -179.9962 179.9882 -0.0071 0.0032 179.9972 -179.9863 0.0077 -179.9973 -0.0056 -0.0021 179.9897 179.9962 0.0044 0.0022 -179.9896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 82 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 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= 2628 NPrTT= 13758 LenC2= 2502 LenP2D= 9274. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 5.40D-04 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01261 0.01411 0.01559 0.01753 0.01976 0.02043 0.02072 0.02110 0.02114 0.02128 0.02141 0.02145 0.07514 0.13664 0.15717 0.16000 0.16005 0.16016 0.16497 0.20004 0.21978 0.22271 0.23129 0.23772 0.25004 0.32475 0.32974 0.34532 0.34687 0.34822 0.35032 0.38252 0.41178 0.41335 0.43391 0.44118 0.44750 0.45689 0.46246 0.49721 0.53031 0.89938 RFO step: Lambda=-5.85417109D-07. 1 2 0.00045764 0.00000020 0.00000113 0.00000111 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 2.66505 2.38229 2.69478 2.62751 1.93462 2.68572 2.68742 2.66202 2.07307 2.66589 2.06211 2.65582 2.06619 2.65363 2.06706 2.10536 2.24522 2.02109 2.01687 2.05400 2.13643 2.09276 2.10499 2.09630 2.08190 2.08682 2.08555 2.11081 2.06369 2.12075 2.09875 2.08026 2.10940 2.09352 2.06944 2.07590 2.13785 2.20357 2.13960 1.94002 -3.14147 0.00013 0.00008 -3.14151 0.00047 3.14116 -3.14108 -0.00039 -3.14159 0.00001 0.00000 -3.14159 -3.14159 0.00001 0.00000 -3.14158 0.00000 -3.14159 3.14158 -0.00001 -0.00001 -3.14159 3.14158 -0.00001 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00001 -0.00001 3.14159 -0.00007 -0.00034 0.00021 0.00010 -0.00001 0.00009 0.00003 0.00014 0.00006 0.00009 0.00000 0.00011 0.00003 0.00020 0.00001 0.00008 0.00003 -0.00008 0.00005 -0.00009 0.00007 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00003 -0.00001 -0.00002 0.00004 -0.00001 -0.00003 0.00005 0.00003 -0.00008 0.00004 0.00013 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00003 -0.00004 0.00003 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 -0.00038 -0.00005 -0.00010 0.00011 0.00001 0.00016 -0.00005 0.00003 0.00009 0.00009 -0.00001 0.00025 0.00010 0.00022 0.00008 0.00023 -0.00015 0.00014 0.00001 0.00015 -0.00003 -0.00012 0.00003 0.00005 -0.00008 0.00002 0.00020 -0.00022 0.00028 -0.00018 -0.00010 0.00032 -0.00021 -0.00010 0.00027 0.00025 -0.00053 -0.00002 0.00048 -0.00048 0.00000 0.00000 0.00003 0.00003 -0.00040 0.00036 -0.00043 0.00033 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00014 -0.00049 0.00060 0.00024 -0.00004 0.00003 0.00004 0.00022 0.00004 0.00005 0.00003 0.00001 -0.00003 0.00022 -0.00005 0.00000 0.00018 -0.00060 0.00042 -0.00045 0.00032 0.00014 -0.00007 0.00000 0.00007 -0.00002 -0.00018 0.00020 -0.00008 0.00007 0.00001 -0.00011 0.00013 -0.00003 -0.00003 -0.00011 0.00014 0.00011 0.00042 -0.00053 -0.00007 -0.00006 -0.00006 -0.00005 -0.00004 0.00002 -0.00005 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00052 -0.00054 0.00051 0.00035 -0.00004 0.00019 -0.00001 0.00025 0.00013 0.00014 0.00003 0.00026 0.00007 0.00044 0.00003 0.00023 0.00003 -0.00046 0.00043 -0.00031 0.00029 0.00002 -0.00004 0.00005 -0.00001 0.00000 0.00002 -0.00002 0.00020 -0.00011 -0.00009 0.00021 -0.00008 -0.00013 0.00024 0.00014 -0.00039 0.00010 0.00091 -0.00101 -0.00007 -0.00006 -0.00003 -0.00002 -0.00045 0.00038 -0.00048 0.00035 0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00003 -0.00001 -0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 2.66452 2.38175 2.69529 2.62785 1.93458 2.68591 2.68741 2.66226 2.07319 2.66604 2.06214 2.65608 2.06626 2.65407 2.06710 2.10559 2.24525 2.02063 2.01730 2.05369 2.13672 2.09277 2.10495 2.09635 2.08189 2.08682 2.08557 2.11079 2.06389 2.12063 2.09866 2.08047 2.10932 2.09339 2.06968 2.07604 2.13746 2.20366 2.14051 1.93901 -3.14153 0.00007 0.00005 -3.14153 0.00002 3.14154 -3.14156 -0.00005 -3.14158 0.00001 0.00001 -3.14159 3.14158 -0.00002 0.00000 3.14158 -0.00001 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14158 0.00001 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000344 0.000071 0.002010 0.000458 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.298991e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 3 3 3 4 4 5 5 6 6 7 7 8 8 10 9 10 4 10 15 5 6 7 11 8 12 9 13 9 14 16 1.4103 1.2607 1.426 1.3904 1.0238 1.4212 1.4221 1.4087 1.097 1.4107 1.0912 1.4054 1.0934 1.4042 1.0938 1.1141 -DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-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 4 4 10 3 3 5 4 4 7 4 4 8 5 5 9 6 6 9 1 1 7 2 2 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 10 15 15 5 6 6 7 11 11 8 12 12 9 13 13 9 14 14 7 8 8 3 16 16 128.6416 115.8 115.5584 117.6855 122.4084 119.9061 120.607 120.1092 119.2838 119.566 119.4934 120.9406 118.2406 121.5098 120.2495 119.1903 120.8596 119.9501 118.5699 118.9401 122.49 126.255 122.59 111.155 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002 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 10 10 15 15 4 4 15 15 3 3 6 6 3 3 5 5 4 4 11 11 4 4 12 12 5 5 13 13 6 6 14 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 4 4 4 4 10 10 10 10 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 5 6 5 6 2 16 2 16 7 11 7 11 8 12 8 12 9 13 9 13 9 14 9 14 1 8 1 8 1 7 1 -179.9928 0.0073 0.0046 -179.9952 0.0269 179.975 -179.9706 -0.0225 -179.9999 0.0005 -0.0001 -179.9996 180.0001 0.0007 0.0003 180.0008 0.0 180.0001 179.9995 -0.0003 -0.0004 180.0001 -180.0009 -0.0004 -180.0 -0.0001 -0.0001 179.9998 180.0002 0.0003 -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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 133.0794032 AuxInfo=1/0/N:7,8,5,6,10,9,4,1,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:16FO1NC3C3C3C3C3C3C3HHHHHH/rB:;;s3;s4;s4;s5;s6;s1s7s8;s2s3;s5;s6;s7;s8;s3;s10;/rC:;;;;;;;;;;;;;;;; 0.000000 6.424980 0.000000 5.529797 2.311119 0.000000 4.098159 2.929603 1.432551 0.000000 3.610340 4.321925 2.431093 1.412032 0.000000 3.613623 2.811403 2.485697 1.408336 2.448407 0.000000 2.349190 5.293416 3.716605 2.430217 1.394289 2.823312 0.000000 2.351329 4.146951 3.750610 2.424985 2.818168 1.394126 2.455789 0.000000 1.335432 5.190137 4.194462 2.762728 2.397190 2.400173 1.398067 1.398147 0.000000 6.495681 1.213457 1.410003 2.536827 3.771900 3.017083 4.959833 4.409584 5.181978 0.000000 4.491548 4.849771 2.649984 2.179367 1.088289 3.437415 2.147509 3.906456 3.384795 4.059610 0.000000 4.507871 2.089394 2.735798 2.178887 3.443617 1.097596 3.920897 2.161627 3.399741 2.710974 4.346764 0.000000 2.610005 6.331975 4.592072 3.422661 2.162303 3.912924 1.089666 3.441031 2.172257 5.908810 2.479999 5.010518 0.000000 2.613871 4.580265 4.641370 3.416905 3.908680 2.160238 3.441892 1.090556 2.173138 5.080608 4.996959 2.490911 4.338856 0.000000 6.012318 3.196549 1.021489 2.085653 2.542532 3.366595 3.933510 4.510121 4.700647 2.096529 2.316748 3.740218 4.627982 5.479694 0.000000 7.508979 2.045924 2.099854 3.454005 4.523938 4.101561 5.813329 5.488594 6.181408 1.103766 4.583394 3.805683 6.686232 6.182991 2.323248 0.000000 3.7770413 0.7521354 0.6272325 -9.96418 -9.92513 -9.92107 -9.91607 -9.91132 -1.13833 -0.99108 -0.87390 -0.79267 -0.70223 -0.69000 -0.59839 -0.58488 -0.54075 -0.51458 -0.49295 -0.46347 -0.43895 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0.00103 0.00076 0.00139 -0.00018 0.00121 -0.01154 0.00008 -0.01502 0.00034 -0.00508 -0.01931 0.00823 -0.02165 0.02601 -0.03648 -0.08015 -0.06584 0.00003 0.03999 -0.08401 0.00059 -0.05895 -0.07316 0.00610 -0.00008 0.01822 -0.00006 0.00013 0.26630 -0.00007 -0.00048 -0.00010 -0.00038 0.07080 -0.08515 -0.04297 -1.01392 0.27295 -0.02134 -0.13265 0.49500 0.29776 0.03231 0.00402 0.00007 -0.51565 -1.03862 0.00257 -0.31654 0.00575 -0.24819 1.96276 0.00892 0.00038 -0.42968 0.59027 1.35870 -0.00180 -0.00320 -0.52981 0.71567 0.09424 0.61644 -0.00026 0.91646 0.64358 -0.52966 0.00092 -1.45169 0.02887 0.40496 -0.10327 0.17297 0.10749 0.00105 0.30451 1.17992 -1.83353 -0.22070 0.01166 -0.10527 1.17369 -0.10918 0.24253 0.26980 0.41590 -1.23767 2.82543 0.56166 0.43449 -0.58678 0.07598 0.44639 0.16474 -1.47499 -0.02607 -0.10158 -0.10002 -0.02268 -0.00182 -0.00139 -0.03323 0.02981 -0.03982 -0.09801 0.00116 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 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 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 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.13091 0.86137 1.02333 0.90528 1.14532 1.41033 1.39378 0.32695 0.47825 0.49704 1.13245 0.85928 0.97237 0.84145 1.32565 1.07585 1.00946 0.43452 0.19601 0.37242 1.15918 0.83111 0.82617 0.74302 0.96576 0.98287 1.15945 0.10500 0.16356 0.48886 1.17437 0.81412 0.76477 0.30794 0.81408 0.94483 0.82264 -0.08622 -0.22162 0.20099 1.17432 0.81413 0.74931 0.52864 0.91772 0.92902 0.79310 0.08994 0.13109 0.25821 1.17434 0.81409 0.75247 0.53905 0.95064 0.92352 0.76017 0.06254 0.07895 0.23023 1.17432 0.81416 0.75050 0.52754 0.93817 0.91825 0.79009 0.10287 0.10457 0.24982 1.17432 0.81412 0.74987 0.54871 0.92115 0.94159 0.78167 0.05966 0.15499 0.25329 1.17442 0.81401 0.78395 0.26532 0.72180 0.95950 0.85046 0.01780 -0.10536 0.18734 1.17451 0.81427 0.79839 0.36660 0.91432 0.87641 0.73913 0.13647 0.09114 0.16187 0.51837 0.25295 0.50119 0.18669 0.51192 0.23097 0.51109 0.23007 0.49721 0.20454 0.51523 0.30340 -1.0431 3.9538 -0.0036 4.0891 -61.7556 -49.4107 -59.8865 -8.3716 0.0122 0.0015 -4.7380 7.6070 -2.8689 -8.3716 0.0122 0.0015 -18.1674 6.6940 0.0202 9.2223 40.9288 -0.0345 2.1235 -3.6323 -0.0077 0.0014 -1587.3812 -346.5977 -60.4601 -65.5400 0.0732 -22.8162 0.0321 -0.0425 0.0402 -317.9128 -267.9204 -85.1277 0.0396 0.0334 2.0634 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 133.0794032 AuxInfo=1/0/N:7,8,5,6,10,9,4,1,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:16FO1NC3C3C3C3C3C3C3HHHHHH/rB:;;s3;s4;s4;s5;s6;s1s7s8;s2s3;s5;s6;s7;s8;s3;s10;/rC:;;;;;;;;;;;;;;;; 0.000000 6.654318 0.000000 5.632526 2.365519 0.000000 4.207613 3.027974 1.426017 0.000000 3.700121 4.425110 2.436529 1.421224 0.000000 3.711992 2.942326 2.495944 1.422122 2.461244 0.000000 2.420696 5.428301 3.737926 2.458236 1.408679 2.847562 0.000000 2.424331 4.299893 3.770710 2.447947 2.826811 1.410731 2.463172 0.000000 1.410282 5.344930 4.222362 2.797331 2.415176 2.427835 1.405401 1.404243 0.000000 6.621904 1.260653 1.390416 2.538313 3.771780 3.058593 4.986046 4.465663 5.231410 0.000000 4.584548 4.932173 2.652716 2.188054 1.097019 3.456240 2.167855 3.923829 3.410467 4.040724 0.000000 4.602913 2.218433 2.735458 2.177434 3.446471 1.091220 3.938701 2.182637 3.425109 2.761288 4.353404 0.000000 2.647035 6.469832 4.623551 3.457727 2.188570 3.940736 1.093381 3.446638 2.172292 5.937981 2.516841 5.031929 0.000000 2.648299 4.751160 4.673241 3.447078 3.920421 2.183964 3.445137 1.093843 2.168431 5.161441 5.017408 2.532855 4.335126 0.000000 6.118573 3.226197 1.023757 2.086237 2.554217 3.382465 3.959899 4.533899 4.733079 2.051724 2.322093 3.743067 4.667157 5.513217 0.000000 7.618684 2.084103 2.071858 3.439914 4.491886 4.143510 5.809750 5.541070 6.213772 1.114110 4.518198 3.871774 6.679915 6.269049 2.237150 0.000000 3.7536081 0.7192255 0.6035751 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= 110 110 110 110 110 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 2628 NPrTT= 13758 LenC2= 2498 LenP2D= 9215. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 5.75D-04 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 110 110 110 110 110 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -499.387890143187 -499.302036972481 0.085853170706 -499.505824941270 -0.203787968790 -499.534622491079 -0.028797549808 -499.557027158024 -0.022404666945 -499.559231441915 -0.002204283891 -499.559549257428 -0.000317815513 -499.559563876797 -0.000014619369 -499.559565656933 -0.000001780136 -499.559553376847 0.000012280087 -499.559553416600 -0.000000039753 -499.559553493970 -0.000000077370 -499.559553527815 -0.000000033845 -499.559553536073 -0.000000008257 -499.559553536838 -0.000000000765 -499.559553536869 -0.000000000031 -499.559553536867 0.000000000002 -499.559553537 17 4.977066909272e+02 -2.135899832497e+03 6.558198240734e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21033614. IVT= 57558 IEndB= 57558 NGot= 939524096 MDV= 919441583 LenX= 919441583 LenY= 919428598 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.10379848e-01 1.55555473e+00 -1.42176765e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 9 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 0.057341945 -0.015526885 0.000018044 -0.007422105 -0.068621771 0.000091189 -0.004455429 -0.003929466 0.000027057 -0.015650489 0.008087189 0.000009882 -0.004026812 0.001367277 -0.000001739 -0.011512478 -0.013578490 -0.000006229 0.002539586 0.004289456 -0.000003054 0.002636580 -0.000997510 0.000002302 -0.035845606 0.008343426 -0.000008121 0.016647237 0.064193498 -0.000137835 -0.002468457 0.005275657 -0.000005851 0.003332724 0.005196496 -0.000004894 0.003622116 0.000012032 -0.000000201 0.002830301 -0.001338579 -0.000001027 -0.003304102 0.000920521 0.000002088 -0.004265012 0.006307148 0.000018391 0.068621771 0.017632724 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -499.568754802775 -499.568903645771 -0.000148842996 -499.568900414303 0.000003231467 -499.568905288328 -0.000004874025 -499.568906357833 -0.000001069505 -499.568905636725 0.000000721108 -499.568906589113 -0.000000952388 -499.568906595796 -0.000000006683 -499.568906618984 -0.000000023188 -499.568906619859 -0.000000000875 -499.568906619892 -0.000000000032 -499.568906619901 -0.000000000010 -499.568906620 12 4.972209366104e+02 -2.121426928668e+03 6.488392161646e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21032838. IVT= 57558 IEndB= 57558 NGot= 939524096 MDV= 919441583 LenX= 919441583 LenY= 919428598 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 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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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 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 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.13099 0.86133 1.02567 0.91699 1.11511 1.40467 1.39649 0.35660 0.48879 0.50894 1.13254 0.85920 0.97586 0.86415 1.32055 1.04089 1.00883 0.44935 0.21447 0.38392 1.15917 0.83111 0.82800 0.73108 0.97255 0.98708 1.15621 0.09331 0.16602 0.47903 1.17439 0.81415 0.76484 0.31330 0.81290 0.94168 0.81875 -0.09123 -0.22285 0.20201 1.17435 0.81415 0.74854 0.54325 0.90948 0.92359 0.79159 0.09437 0.12648 0.26054 1.17436 0.81411 0.75325 0.54756 0.94130 0.91868 0.75996 0.07865 0.08425 0.23194 1.17435 0.81417 0.75146 0.53656 0.93247 0.91565 0.78248 0.09556 0.09360 0.24729 1.17435 0.81413 0.75110 0.55450 0.91172 0.94202 0.77493 0.04429 0.14175 0.25129 1.17452 0.81402 0.78066 0.31911 0.69445 0.94888 0.84443 0.01196 -0.10436 0.19626 1.17455 0.81432 0.79599 0.37076 0.90074 0.87481 0.73183 0.14498 0.08735 0.17326 0.51435 0.26075 0.50410 0.18439 0.50946 0.23280 0.50887 0.23285 0.49591 0.19938 0.51146 0.31627 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 F O N C C C C C C C H H H H H H -0.205576 -0.249750 -0.403562 0.472060 -0.386340 -0.304059 -0.343590 -0.360091 0.320060 -0.068582 0.224903 0.311517 0.257740 0.258280 0.304717 0.172274 0.00000 -3.69722870e-01 1.68719222e+00 -5.43711402e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9397 4.2884 -0.0014 4.3902 -65.3695 -49.1964 -60.1592 -9.2818 0.0027 -0.0012 -7.1278 9.0453 -1.9175 -9.2818 0.0027 -0.0012 -12.6696 7.7870 0.0325 9.7372 46.8807 -0.0025 2.3066 -3.1098 0.0061 0.0043 -1722.9803 -348.4127 -60.9299 -79.8325 -0.0919 -24.7815 0.0126 -0.1047 0.0253 -329.0144 -280.6590 -85.5913 0.0044 -0.0242 1.7072 0 -499.5689066 6.255E-9 1.347E-4 -5.299315,6.7249432,-1.4256282,-6.9007691,0.0020181,-0.0008896 C01 [X(C7H6F1N1O1)] -0.3697229 1.6871922 -0.0005437 @ -0.000066808 0.000013622 -0.000000072 0.000054834 0.000337767 -0.000038683 -0.000226352 0.000211849 -0.000020424 0.000129925 -0.000153553 -0.000001586 -0.000084987 0.000093506 0.000000370 -0.000048074 -0.000023510 -0.000001224 0.000019563 0.000030463 0.000000385 -0.000105254 -0.000092038 -0.000001155 0.000337993 0.000000891 0.000000629 -0.000103418 -0.000634863 0.000097055 -0.000014928 0.000054318 -0.000000480 -0.000007473 0.000002600 0.000002295 0.000019143 0.000018611 -0.000000076 0.000017373 -0.000007327 0.000000055 0.000066804 -0.000006974 -0.000005010 0.000011658 0.000154638 -0.000032079 133.0794032 AuxInfo=1/0/N:7,8,5,6,10,9,4,1,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:16FO1NC3C3C3C3C3C3C3HHHHHH/rB:;;s3;s4;s4;s5;s6;s1s7s8;s2s3;s5;s6;s7;s8;s3;s10;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000237239 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C7H6FNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 133.0794032 0 1 AuxInfo=1/0/N:7,8,5,6,10,9,4,1,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:16FO1NC3C3C3C3C3C3C3HHHHHH/rB:;;s3;s4;s4;s5;s6;s1s7s8;s2s3;s5;s6;s7;s8;s3;s10;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30322.inp" -scrdir="/scratch/" chk=000237239-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000237239 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 19 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 18.9984033 15.9949146 14.0030740 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 0 2 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000641 0.000138 0.002086 0.000583 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -6.566936e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 475.7978884179 112 264 112 36 36 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 133.0794032 AuxInfo=1/0/N:7,8,5,6,10,9,4,1,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:16FO1NC3C3C3C3C3C3C3HHHHHH/rB:;;s3;s4;s4;s5;s6;s1s7s8;s2s3;s5;s6;s7;s8;s3;s10;/rC:;;;;;;;;;;;;;;;; 0.000000 6.654318 0.000000 5.632525 2.365519 0.000000 4.207612 3.027974 1.426017 0.000000 3.700121 4.425109 2.436528 1.421223 0.000000 3.711993 2.942326 2.495944 1.422123 2.461244 0.000000 2.420695 5.428301 3.737926 2.458235 1.408679 2.847562 0.000000 2.424331 4.299893 3.770709 2.447947 2.826810 1.410731 2.463171 0.000000 1.410282 5.344930 4.222362 2.797330 2.415176 2.427835 1.405401 1.404243 0.000000 6.621904 1.260653 1.390416 2.538313 3.771780 3.058592 4.986046 4.465662 5.231410 0.000000 4.584548 4.932174 2.652716 2.188054 1.097019 3.456241 2.167855 3.923828 3.410467 4.040724 0.000000 4.602913 2.218434 2.735458 2.177434 3.446471 1.091220 3.938700 2.182636 3.425109 2.761288 4.353404 0.000000 2.647035 6.469832 4.623551 3.457727 2.188570 3.940737 1.093382 3.446638 2.172293 5.937981 2.516841 5.031929 0.000000 2.648298 4.751161 4.673241 3.447078 3.920421 2.183964 3.445136 1.093843 2.168430 5.161441 5.017408 2.532855 4.335125 0.000000 6.118573 3.226197 1.023757 2.086237 2.554216 3.382465 3.959899 4.533899 4.733078 2.051724 2.322093 3.743067 4.667157 5.513217 0.000000 7.618683 2.084103 2.071858 3.439914 4.491885 4.143509 5.809750 5.541069 6.213771 1.114110 4.518198 3.871775 6.679915 6.269049 2.237150 0.000000 C7H6FNO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 133.0794032 AuxInfo=1/0/N:7,8,5,6,10,9,4,1,3,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1/rA:16FO1NC3C3C3C3C3C3C3HHHHHH/rB:;;s3;s4;s4;s5;s6;s1s7s8;s2s3;s5;s6;s7;s8;s3;s10;/rC:;;;;;;;;;;;;;;;; 3.7536086 0.7192256 0.6035751 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= 2628 NPrTT= 13758 LenC2= 2498 LenP2D= 9215. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 5.75D-04 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 110 110 110 110 110 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -499.399271492335 -499.250444190164 0.148827302171 -499.516482490082 -0.266038299918 -499.553809089974 -0.037326599891 -499.566250539228 -0.012441449254 -499.568590486381 -0.002339947153 -499.568897315895 -0.000306829514 -499.568908573140 -0.000011257245 -499.568909920787 -0.000001347647 -499.568905943448 0.000003977339 -499.568905851821 0.000000091627 -499.568906050016 -0.000000198195 -499.568906074260 -0.000000024244 -499.568906091847 -0.000000017587 -499.568906093252 -0.000000001406 -499.568906093262 -0.000000000009 -499.568906093261 0.000000000001 -499.568906093 17 4.972209420750e+02 -2.121426954422e+03 6.488392178357e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=21033022. IVT= 57742 IEndB= 57742 NGot= 939524096 MDV= 919441399 LenX= 919441399 LenY= 919428414 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= 6328 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 939523820 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=21024588. 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 5.36D-15 1.96D-09 XBig12= 3.09D+02 1.41D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 5.36D-15 1.96D-09 XBig12= 8.01D+01 2.78D+00. 48 vectors produced by pass 2 Test12= 5.36D-15 1.96D-09 XBig12= 5.19D-01 8.13D-02. 48 vectors produced by pass 3 Test12= 5.36D-15 1.96D-09 XBig12= 3.29D-04 2.72D-03. 39 vectors produced by pass 4 Test12= 5.36D-15 1.96D-09 XBig12= 7.20D-08 2.99D-05. 8 vectors produced by pass 5 Test12= 5.36D-15 1.96D-09 XBig12= 5.64D-12 3.50D-07. 2 vectors produced by pass 6 Test12= 5.36D-15 1.96D-09 XBig12= 1.15D-15 5.95D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 241 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 84.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 128.999 -2.133 90.708 0.014 0.006 34.354 248.678 -14.281 203.974 0.028 0.022 48.378 (Enter /mnt/data/applications/G09/g09/l716.exe) PT351.900S 2018-01-10T08:00:11.000+01:00 -24.27592 -18.75757 -14.06363 -10.01567 -9.99510 -9.97351 -9.93429 -9.93072 -9.92623 -9.92184 -1.10379 -0.96625 -0.88307 -0.79543 -0.70362 -0.69850 -0.60580 -0.58760 -0.54163 -0.51732 -0.48549 -0.46142 -0.43476 -0.41282 -0.40020 -0.39874 -0.38722 -0.37941 -0.36209 -0.34827 -0.33216 -0.31170 -0.27865 -0.24904 -0.22140 -0.20929 -0.06749 -0.05956 -0.01631 0.02994 0.04741 0.08930 0.09308 0.10656 0.13099 0.14105 0.14641 0.15791 0.18904 0.21388 0.24257 0.24440 0.25056 0.27088 0.27116 0.28650 0.29856 0.31249 0.31526 0.33821 0.34190 0.35564 0.36589 0.37986 0.39204 0.40049 0.40067 0.41504 0.43694 0.46858 0.47221 0.49627 0.50041 0.55279 0.56142 0.59983 0.61239 0.63684 0.64672 0.69286 0.71856 0.75391 0.81179 0.81402 0.87281 0.88778 0.88862 0.91382 0.93787 0.97237 0.98240 1.00682 1.04773 1.08292 1.14749 1.16874 1.24705 1.30865 1.37669 1.43207 1.62646 1.93094 22.23789 22.39363 22.49064 22.54911 22.59695 22.66256 22.74605 31.46061 41.49696 52.98822 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 F O N C C C C C C C H H H H H H -0.205569 -0.249747 -0.403528 0.472024 -0.386336 -0.304070 -0.343575 -0.360091 0.320040 -0.068579 0.224906 0.311526 0.257738 0.258281 0.304708 0.172272 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 F O N C C C C C C C -0.205569 -0.249747 -0.098820 0.472024 -0.161430 0.007456 -0.085837 -0.101810 0.320040 0.103692 0.00000 4.04631105e-01 1.67917141e+00 5.43871825e-04 1.28998798e+02 -2.13275894e+00 9.07078371e+01 1.37454155e-02 6.22406247e-03 3.43535870e+01 -0.0008 -0.0007 -0.0005 5.3094 14.4911 20.1217 69.4804 129.2629 175.8652 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 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 69.4670 129.2618 175.8647 271.5244 298.1554 397.8883 405.1315 420.7392 430.2959 524.5271 625.8680 641.3177 680.0326 712.2679 798.6914 807.4893 840.5037 845.8516 929.5677 946.4564 979.7727 1001.4588 1100.9152 1113.4813 1158.3146 1196.9543 1259.5296 1294.7735 1360.1751 1390.6966 1410.6580 1491.7629 1508.6685 1607.5684 1619.5183 1637.1917 2937.7049 3125.8322 3171.2706 3178.5412 3196.2775 3516.8997 6.2447 4.5850 8.7731 3.6498 9.7293 5.2302 3.7558 3.4709 8.4435 2.5027 7.2293 1.1685 5.8500 3.7576 6.8755 1.3377 6.3480 1.5000 1.3601 1.5911 1.3081 2.9041 2.6222 1.4180 1.4801 1.8270 2.1811 1.3779 2.5293 1.6556 4.1477 2.1558 2.5799 6.6479 6.3771 4.8624 1.0865 1.0905 1.0910 1.0953 1.0964 1.0770 0.0178 0.0451 0.1599 0.1585 0.5096 0.4879 0.3632 0.3620 0.9211 0.4057 1.6684 0.2832 1.5939 1.1232 2.5841 0.5139 2.6422 0.6323 0.6925 0.8397 0.7399 1.7160 1.8725 1.0358 1.1700 1.5422 2.0387 1.3610 2.7570 1.8866 4.8630 2.8265 3.4597 10.1221 9.8547 7.6790 5.5244 6.2776 6.4644 6.5200 6.5993 7.8486 6.1869 7.3959 9.1884 18.8410 2.2538 3.5830 3.0292 3.3333 17.0348 24.4626 0.4655 73.1111 6.7213 0.1989 27.9819 30.6395 0.4966 90.3005 0.4180 1.1718 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