Gaussian 09 GINC-KIMIK2026 CBGUSER 000087439 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 152.0778064 0 1 AuxInfo=1/0/N:10,8,9,6,7,5,11,1,2,4,3/E:(2,3)(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:16FFO1NC3C3C3C3C3C3C3HHHHH/rB:;;;;s1s5;s2s5;s6;s7;s8s9;s3s4s5;s8;s9;s10;s4;s4;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15428.inp" -scrdir="/scratch/" chk=000087439.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000087439 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 19 19 16 14 12 12 12 12 12 12 12 1 1 1 1 1 18.9984033 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 1 0 2 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 (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 4 4 4 5 5 5 6 7 8 8 9 9 10 6 7 11 11 15 16 6 7 11 8 9 10 12 10 13 14 1.3407 1.3407 1.2433 1.3917 1.013 1.015 1.3949 1.3948 1.4547 1.3949 1.3948 1.3948 1.086 1.3949 1.0859 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 15 6 6 7 1 1 5 2 2 5 6 6 10 7 7 10 8 8 9 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 15 16 16 7 11 11 5 8 8 5 9 9 10 12 12 10 13 13 9 14 14 4 5 5 124.5064 119.9082 115.5853 120.0014 120.0044 119.9942 120.4962 119.5042 119.9996 120.494 119.5031 120.0029 119.9934 119.9849 120.0217 119.9957 119.9879 120.0164 120.007 119.9994 119.9935 120.8767 121.4032 117.714 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 16 16 7 7 11 11 6 6 11 11 6 6 7 7 1 1 5 5 2 2 5 5 6 6 12 12 7 7 13 13 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 3 5 3 5 1 8 1 8 2 9 2 9 3 4 3 4 10 12 10 12 10 13 10 13 9 14 9 14 8 14 8 14 179.6344 0.5202 -0.4609 -179.5751 179.9701 -0.0047 -0.0198 -179.9946 179.9847 0.0142 -0.0254 -179.9959 -179.11 -0.0008 0.9001 -179.9907 -179.9798 0.0181 -0.0048 179.9931 -179.985 0.0102 -0.0142 179.981 0.0048 -179.9987 -179.9931 0.0034 0.0047 -179.9918 -179.9905 0.013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 2926 NPrTT= 15471 LenC2= 2792 LenP2D= 10231. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 5.26D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01362 0.01794 0.01802 0.01883 0.02151 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.04853 0.13991 0.16000 0.16000 0.16003 0.16253 0.20437 0.22343 0.23651 0.24976 0.25001 0.25205 0.30118 0.35219 0.35272 0.35284 0.38262 0.39641 0.42136 0.44119 0.44984 0.45318 0.45964 0.46481 0.46617 0.48019 0.55524 0.58309 0.64627 0.82714 RFO step: Lambda=-1.56550388D-05. 1 2 3 0.00235340 0.00000914 0.00000000 0.00001515 0.00001433 0.00001433 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 2.69088 2.63592 2.39237 2.61391 1.92394 1.92704 2.68451 2.69428 2.87875 2.64632 2.65848 2.66677 2.06476 2.66164 2.06539 2.06681 2.14888 2.02571 2.10860 1.97354 2.19724 2.11240 2.08327 2.00806 2.19186 2.10091 2.01759 2.16468 2.06210 2.08574 2.13534 2.08205 2.07138 2.12975 2.09213 2.09469 2.09636 2.11009 2.13159 2.04146 -3.13797 -0.00611 0.00468 3.13653 3.14084 -0.00101 -0.00174 3.13959 -3.13958 0.00084 0.00295 -3.13981 -3.13509 0.01637 0.00544 -3.12629 -3.14134 0.00023 0.00050 -3.14112 3.14027 -0.00102 -0.00021 -3.14150 0.00024 3.14152 -3.14132 -0.00004 -0.00038 3.14153 3.14090 -0.00037 -0.00047 -0.00101 -0.00020 0.00114 0.00022 -0.00036 0.00033 0.00075 -0.00039 0.00045 0.00040 0.00008 0.00006 0.00032 0.00001 0.00000 0.00028 0.00031 -0.00059 0.00060 -0.00102 0.00042 0.00006 0.00035 -0.00042 0.00061 0.00010 -0.00070 0.00015 0.00011 -0.00026 0.00031 0.00002 -0.00033 0.00006 -0.00005 0.00000 0.00032 0.00030 -0.00062 -0.00031 0.00015 -0.00022 0.00024 0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00026 -0.00021 0.00026 -0.00021 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00041 0.00014 0.00059 -0.00011 0.00015 0.00009 0.00037 0.00018 0.00022 0.00025 0.00024 0.00019 0.00018 0.00030 0.00015 0.00011 0.00061 -0.00075 0.00013 0.00015 0.00008 -0.00023 -0.00028 0.00041 -0.00013 -0.00027 0.00036 -0.00009 0.00001 -0.00011 0.00010 0.00000 -0.00012 0.00012 0.00006 -0.00004 -0.00002 0.00058 -0.00016 -0.00059 -0.00570 0.00335 -0.00439 0.00466 0.00031 0.00032 0.00024 0.00024 -0.00041 -0.00030 -0.00034 -0.00023 0.00438 -0.00477 0.00429 -0.00485 -0.00016 -0.00008 -0.00017 -0.00008 0.00025 0.00015 0.00014 0.00004 -0.00003 0.00009 -0.00011 0.00001 0.00004 -0.00008 0.00014 0.00002 -0.00278 -0.00273 -0.00051 0.00237 0.00008 -0.00070 0.00108 0.00142 -0.00093 0.00084 0.00054 -0.00037 0.00007 0.00011 -0.00008 -0.00014 0.00227 0.00220 -0.00447 0.00278 -0.00281 0.00003 0.00175 0.00079 -0.00253 0.00236 0.00033 -0.00269 0.00116 0.00078 -0.00194 0.00130 0.00072 -0.00202 -0.00001 -0.00011 0.00012 -0.00084 0.00049 0.00035 -0.00033 -0.00007 0.00003 0.00029 -0.00023 -0.00019 -0.00020 -0.00016 0.00003 0.00025 0.00000 0.00022 0.00140 0.00114 0.00143 0.00118 0.00009 0.00007 0.00006 0.00003 0.00003 0.00005 -0.00018 -0.00015 0.00003 0.00001 0.00006 0.00004 0.00003 0.00005 0.00000 0.00002 -0.00318 -0.00259 0.00008 0.00226 0.00023 -0.00061 0.00145 0.00160 -0.00071 0.00108 0.00077 -0.00018 0.00025 0.00041 0.00007 -0.00003 0.00289 0.00145 -0.00434 0.00293 -0.00272 -0.00020 0.00146 0.00120 -0.00266 0.00209 0.00069 -0.00278 0.00117 0.00066 -0.00183 0.00130 0.00060 -0.00190 0.00005 -0.00014 0.00010 -0.00019 0.00040 -0.00017 -0.00602 0.00327 -0.00436 0.00494 0.00009 0.00013 0.00004 0.00009 -0.00038 -0.00006 -0.00034 -0.00001 0.00578 -0.00363 0.00574 -0.00368 -0.00007 -0.00001 -0.00011 -0.00005 0.00028 0.00020 -0.00004 -0.00011 0.00000 0.00010 -0.00006 0.00004 0.00007 -0.00004 0.00014 0.00004 2.68769 2.63333 2.39245 2.61616 1.92417 1.92642 2.68597 2.69588 2.87804 2.64740 2.65926 2.66659 2.06501 2.66205 2.06546 2.06678 2.15176 2.02716 2.10426 1.97647 2.19451 2.11220 2.08473 2.00925 2.18920 2.10300 2.01828 2.16190 2.06327 2.08641 2.13351 2.08335 2.07198 2.12785 2.09218 2.09455 2.09646 2.10990 2.13199 2.04130 3.13920 -0.00284 0.00032 3.14147 3.14093 -0.00087 -0.00170 3.13968 -3.13996 0.00079 0.00262 -3.13982 -3.12930 0.01274 0.01117 -3.12997 -3.14140 0.00022 0.00039 -3.14117 3.14055 -0.00082 -0.00024 3.14158 0.00025 -3.14156 -3.14138 0.00000 -0.00031 3.14149 3.14104 -0.00033 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001138 0.000346 0.006786 0.002355 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.696878e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 3 4 4 4 5 5 5 6 7 8 8 9 9 10 6 7 11 11 15 16 6 7 11 8 9 10 12 10 13 14 1.424 1.3949 1.266 1.3832 1.0181 1.0197 1.4206 1.4258 1.5234 1.4004 1.4068 1.4112 1.0926 1.4085 1.093 1.0937 -DE/DX = -0.0005|-DE/DX = -0.001|-DE/DX = -0.0002|-DE/DX = 0.0011|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0007|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-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 11 11 15 6 6 7 1 1 5 2 2 5 6 6 10 7 7 10 8 8 9 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 15 16 16 7 11 11 5 8 8 5 9 9 10 12 12 10 13 13 9 14 14 4 5 5 123.1215 116.0648 120.8136 113.0757 125.8924 121.0319 119.3624 115.0531 125.5844 120.3732 115.5996 124.0272 118.1496 119.5043 122.3461 119.2928 118.6815 122.0257 119.8702 120.0169 120.1129 120.8992 122.1311 116.9672 -DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0006|-DE/DX = 0.0006|-DE/DX = -0.001|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = 0.0006|-DE/DX = 0.0001|-DE/DX = -0.0007|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0006 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 15 15 16 16 7 7 11 11 6 6 11 11 6 6 7 7 1 1 5 5 2 2 5 5 6 6 12 12 7 7 13 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 11 11 11 11 6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 3 5 3 5 1 8 1 8 2 9 2 9 3 4 3 4 10 12 10 12 10 13 10 13 9 14 9 14 8 14 8 180.2077 -0.3501 0.268 179.7102 179.9571 -0.0577 -0.0999 179.8853 -179.8847 0.0483 0.1692 -179.8978 -179.6273 0.9379 0.3115 -179.1233 -179.9853 0.013 0.0289 -179.9728 179.9242 -0.0587 -0.0118 180.0054 0.0139 -180.0042 -179.9843 -0.0024 -0.0217 179.9963 179.9605 -DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0002|-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 0 152.0778064 AuxInfo=1/0/N:10,8,9,6,7,5,11,1,2,4,3/E:(2,3)(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:16FFO1NC3C3C3C3C3C3C3HHHHH/rB:;;;;s1s5;s2s5;s6;s7;s8s9;s3s4s5;s8;s9;s10;s4;s4;/rC:;;;;;;;;;;;;;;;; 0.000000 4.749693 0.000000 4.047896 2.510595 0.000000 2.425439 4.193273 2.293169 0.000000 2.375189 2.375084 2.355183 2.436398 0.000000 1.340711 3.643208 3.604105 2.799595 1.394932 0.000000 3.643165 1.340749 2.803738 3.713408 1.394803 2.415998 0.000000 2.363356 4.130536 4.769364 4.194495 2.416090 1.394934 2.789821 0.000000 4.130452 2.363283 4.197278 4.852301 2.415928 2.789774 1.394829 2.416093 0.000000 3.635425 3.635485 5.005949 5.044425 2.789668 2.415928 2.415952 1.394833 1.394932 0.000000 2.804719 2.804346 1.243321 1.391692 1.454714 2.468102 2.467865 3.747218 3.746965 4.244382 0.000000 2.607789 5.216511 5.722654 4.825072 3.400109 2.153918 3.875799 1.085978 3.400344 2.154219 4.619977 0.000000 5.216394 2.607721 4.860611 5.819501 3.399926 3.875719 2.153829 3.400262 1.085945 2.154225 4.619662 4.297329 0.000000 4.513954 4.513918 6.071748 6.103475 3.875812 3.400232 3.400192 2.154120 2.154146 1.086144 5.330526 2.481242 2.481140 0.000000 1.685353 4.801617 3.224292 1.013017 2.680668 2.502740 4.067714 3.834429 4.998508 4.905356 2.135489 4.265190 6.039919 5.902839 0.000000 3.341187 4.820006 2.542756 1.014981 3.365358 3.814232 4.548329 5.209027 5.768193 6.041067 2.091797 5.818027 6.690863 7.106607 1.715941 0.000000 1.4955776 1.2428295 0.6787749 -10.01507 -10.00825 -9.94454 -9.94178 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-0.01292 -0.02168 0.01518 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.13090 0.86138 1.02117 0.91236 1.34494 1.21245 1.39738 0.44010 0.36685 0.49831 1.13096 0.86129 1.03000 0.90640 1.38543 1.16595 1.38217 0.44059 0.33545 0.48455 1.13248 0.85921 0.97206 0.85089 1.26499 1.11127 1.01857 0.39124 0.26799 0.37134 1.15913 0.83126 0.82504 0.73816 0.99078 0.98577 1.17115 0.23584 0.18309 0.55091 1.17416 0.81394 0.75283 0.40656 0.92930 0.91524 0.84410 0.01810 -0.01641 0.26729 1.17436 0.81388 0.77936 0.24758 0.91028 0.77941 0.85324 -0.06465 0.01842 0.18075 1.17440 0.81387 0.78257 0.25502 0.93381 0.76986 0.82922 -0.02922 0.02890 0.16550 1.17429 0.81414 0.74969 0.53143 0.90614 0.95432 0.79571 0.04662 0.15189 0.24910 1.17430 0.81413 0.75123 0.53571 0.91372 0.95147 0.79014 0.06937 0.13295 0.24897 1.17439 0.81415 0.75981 0.49209 0.95591 0.91498 0.74885 0.12706 -0.07265 0.22868 1.17446 0.81404 0.79241 0.16569 0.90614 0.85725 0.76138 0.13689 0.04863 0.16263 0.51355 0.22508 0.51288 0.22158 0.51666 0.23508 0.48780 0.15760 0.49230 0.17791 -3.3542 3.6881 0.0233 4.9853 -53.2940 -62.9898 -63.4047 9.8310 0.0637 -0.0143 6.6022 -3.0937 -3.5086 9.8310 0.0637 -0.0143 -13.3325 8.0605 -0.0010 -10.9081 25.1850 0.0468 3.7058 -3.7542 0.0614 -0.0408 -918.4128 -720.3831 -61.6755 71.0867 0.1948 16.1453 0.0620 -0.1233 -0.0372 -270.5061 -209.5507 -131.8564 -0.2299 0.1713 -6.3733 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.0778064 AuxInfo=1/0/N:10,8,9,6,7,5,11,1,2,4,3/E:(2,3)(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:16FFO1NC3C3C3C3C3C3C3HHHHH/rB:;;;;s1s5;s2s5;s6;s7;s8s9;s3s4s5;s8;s9;s10;s4;s4;/rC:;;;;;;;;;;;;;;;; 0.000000 4.893403 0.000000 4.276085 2.648597 0.000000 2.677236 4.296003 2.305329 0.000000 2.455488 2.447356 2.444343 2.478921 0.000000 1.423951 3.677804 3.757576 2.984657 1.420582 0.000000 3.699441 1.394867 2.935511 3.788289 1.425751 2.374556 0.000000 2.382747 4.192483 4.952953 4.384785 2.508845 1.400372 2.799620 0.000000 4.195684 2.370762 4.342314 4.979872 2.501334 2.773362 1.406809 2.440310 0.000000 3.680580 3.669385 5.180110 5.217213 2.894147 2.411878 2.429376 1.411194 1.408478 0.000000 3.011897 2.918140 1.265987 1.383220 1.523367 2.622239 2.567635 3.926688 3.885482 4.416862 0.000000 2.563977 5.284886 5.893955 5.001343 3.475929 2.159158 3.891470 1.092623 3.445848 2.198915 4.781388 0.000000 5.288421 2.551645 4.959696 5.919331 3.468448 3.865613 2.156284 3.444550 1.092957 2.193412 4.723745 4.374532 0.000000 4.556193 4.543222 6.250843 6.288844 3.987855 3.408688 3.423559 2.175292 2.173874 1.093710 5.510482 2.543029 2.536867 0.000000 1.908511 4.871723 3.235110 1.018105 2.678402 2.657108 4.097542 3.996232 5.093248 5.049357 2.118686 4.419531 6.118651 6.065465 0.000000 3.621488 4.888768 2.487245 1.019744 3.395723 4.003688 4.603959 5.403986 5.874261 6.204821 2.047612 6.010696 6.758741 7.284052 1.772019 0.000000 1.4358476 1.1541534 0.6398498 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= 119 119 119 119 119 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= 2926 NPrTT= 15471 LenC2= 2781 LenP2D= 10130. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 5.55D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 119 119 119 119 119 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -598.498498880093 -598.330064534358 0.168434345735 -598.611592487467 -0.281527953109 -598.614768166681 -0.003175679214 -598.707895426645 -0.093127259964 -598.714189989583 -0.006294562938 -598.714686141416 -0.000496151833 -598.714738687553 -0.000052546137 -598.714744445685 -0.000005758132 -598.714749929735 -0.000005484049 -598.714749646493 0.000000283242 -598.714750085593 -0.000000439100 -598.714750109300 -0.000000023707 -598.714750136859 -0.000000027559 -598.714750138022 -0.000000001163 -598.714750138049 -0.000000000026 -598.714750138044 0.000000000005 -598.714750138 17 5.968121995273e+02 -2.616629761456e+03 8.163915037770e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27388820. IVT= 63222 IEndB= 63222 NGot= 939524096 MDV= 913103445 LenX= 913103445 LenY= 913088604 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.31966140e+00 1.45100627e+00 9.17392063e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 9 9 8 7 6 6 6 6 6 6 6 1 1 1 1 1 0.005885368 0.052190235 -0.000020628 0.007861497 -0.034782680 0.000161136 0.024729151 -0.028499264 0.000335897 0.011123968 0.004450360 0.000589823 0.013222115 0.013657395 0.000727194 -0.047998717 -0.042850203 0.000032162 -0.023950752 0.022693037 -0.000139968 -0.003407944 0.020713349 -0.000081116 -0.008357223 -0.014754018 -0.000026308 -0.002551000 -0.000881547 0.000014348 0.026457302 0.019727730 -0.001672960 -0.001493341 0.006017251 -0.000017846 -0.001317647 -0.005864859 0.000008118 -0.004888669 0.000464572 -0.000006580 0.000871488 -0.001650162 0.000131196 0.003814404 -0.010631195 -0.000034468 0.052190235 0.016611743 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -598.734219591587 -598.734895911612 -0.000676320025 -598.734890516775 0.000005394837 -598.734901705710 -0.000011188935 -598.734902117354 -0.000000411644 -598.734966058293 -0.000063940939 -598.734966086438 -0.000000028145 -598.734966121837 -0.000000035399 -598.734966219047 -0.000000097210 -598.734966224909 -0.000000005862 -598.734966225719 -0.000000000810 -598.734966225745 -0.000000000026 -598.734966225756 -0.000000000011 -598.734966226 13 5.960040688343e+02 -2.584791049698e+03 8.010510208739e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27386970. IVT= 63222 IEndB= 63222 NGot= 939524096 MDV= 913103445 LenX= 913103445 LenY= 913088604 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= 7260 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 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 -24.309444 -24.285004 -18.736516 -14.022146 -10.025591 -10.021565 -10.020330 -9.962204 -9.949644 -9.943290 -9.939330 -1.135785 -1.118850 -0.952571 -0.831857 -0.821017 -0.729069 -0.711289 -0.614405 -0.585596 -0.559050 -0.513614 -0.506701 -0.483160 -0.460072 -0.451891 -0.430900 -0.430367 -0.402098 -0.392870 -0.372365 -0.366443 -0.363540 -0.337803 -0.331753 -0.326491 -0.259226 -0.246403 -0.231410 -0.207694 -0.094320 -0.064943 -0.004616 -0.003921 0.061293 0.083201 0.089034 0.108559 0.115874 0.124503 0.130796 0.164745 0.180233 0.206262 0.216236 0.232954 0.237665 0.253741 0.267566 0.281609 0.308075 0.319144 0.328118 0.335154 0.354227 0.354399 0.358970 0.365311 0.378163 0.397582 0.406016 0.408075 0.422992 0.468025 0.493013 0.495872 0.514734 0.517567 0.543532 0.550570 0.579898 0.600736 0.667922 0.673048 0.761770 0.779536 0.781775 0.808222 0.870482 0.872384 0.895792 0.903617 0.922308 0.942355 0.957108 1.029250 1.042633 1.057591 1.066719 1.083954 1.119076 1.157170 1.158676 1.205161 1.324997 1.397160 1.689753 1.863877 1.955274 22.199072 22.487036 22.513027 22.523447 22.606672 22.627010 22.728956 31.453041 41.556375 52.943722 52.990914 37.167844 37.167266 29.117363 22.045400 15.956816 15.958549 15.956961 15.953839 15.956047 15.954171 15.954131 3.671370 3.650126 2.488002 2.102158 1.679765 1.708486 1.917994 1.707945 1.933301 1.783031 2.022296 1.633211 1.806413 1.560717 2.287359 1.598992 1.841229 2.491209 2.074577 1.566707 1.724280 2.606301 2.438324 1.810835 2.977181 1.490191 1.757945 2.023737 2.459964 1.765974 1.739400 1.985280 2.784675 2.364343 1.842232 2.156736 1.452128 1.524273 1.319997 1.594155 2.322085 1.555195 1.445303 1.206078 1.454162 1.232346 1.246835 1.890399 1.273162 1.350324 1.945478 2.187743 1.644398 1.558184 1.589354 2.035285 1.498482 2.044288 2.347896 1.899224 1.499258 2.545052 2.892168 1.691572 1.967027 2.246890 1.877551 2.428315 2.773351 3.143383 2.054329 2.585573 2.659251 2.411233 2.716029 2.868161 2.583244 3.326915 2.910557 3.051507 3.344460 2.890188 3.104500 2.957279 3.216851 2.971033 2.886756 3.014836 2.978101 2.651922 3.356775 3.250443 2.700087 3.335797 2.910659 5.154092 6.380193 6.460498 57.411143 57.404179 57.405973 57.399124 57.396180 57.393710 57.383273 80.074405 105.844934 135.437128 135.433278 5.960040688343D+02 PT408.400S 2017-06-15T14:54:42.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 F F O N C C C C C C C H H H H H -0.185835 -0.122806 -0.240018 -0.671124 -0.105109 0.307364 0.276076 -0.373331 -0.381985 -0.143264 0.180470 0.261375 0.265539 0.248263 0.354597 0.329788 0.00000 -10.02156 -10.02033 -9.96220 -9.94964 -9.94329 -9.93933 -1.13578 -1.11885 -0.95257 -0.83186 -0.82102 -0.72907 -0.71129 -0.61441 -0.58560 -0.55905 -0.51361 -0.50670 -0.48316 -0.46007 -0.45189 -0.43090 -0.43037 -0.40210 -0.39287 -0.37237 -0.36644 -0.36354 -0.33780 -0.33175 -0.32649 -0.25923 -0.24640 -0.23141 -0.20769 -0.09432 -0.06494 -0.00462 -0.00392 0.06129 0.08320 0.08903 0.10856 0.11587 0.12450 0.13080 0.16474 0.18023 0.20626 0.21624 0.23295 0.23766 0.25374 0.26757 0.28161 0.30808 0.31914 0.32812 0.33515 0.35423 0.35440 0.35897 0.36531 0.37816 0.39758 0.40602 0.40807 0.42299 0.46803 0.49301 0.49587 0.51473 0.51757 0.54353 0.55057 0.57990 0.60074 0.66792 0.67305 0.76177 0.77954 0.78178 0.80822 0.87048 0.87238 0.89579 0.90362 0.92231 0.94236 0.95711 1.02925 1.04263 1.05759 1.06672 1.08395 1.11908 1.15717 1.15868 1.20516 1.32500 1.39716 1.68975 1.86388 1.95527 22.19907 22.48704 22.51303 22.52345 22.60667 22.62701 22.72896 31.45304 41.55637 52.94372 52.99091 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 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 -24.30944 -24.28500 -18.73652 -14.02215 -10.02559 -10.02156 -10.02033 -9.96220 -9.94964 -9.94329 -9.93933 -1.13578 -1.11885 -0.95257 -0.83186 -0.82102 -0.72907 -0.71129 -0.61441 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.13098 0.86134 1.02354 0.92343 1.35067 1.16824 1.39863 0.46796 0.38456 0.51190 1.13101 0.86127 1.03050 0.91475 1.38916 1.13737 1.38524 0.45860 0.35067 0.49566 1.13254 0.85916 0.97597 0.85761 1.24846 1.09951 1.02402 0.39293 0.27387 0.37810 1.15913 0.83127 0.82636 0.73577 0.98850 0.98177 1.17153 0.22895 0.18153 0.53762 1.17428 0.81399 0.74766 0.48139 0.90650 0.88942 0.83082 0.00165 -0.06607 0.26170 1.17454 0.81382 0.77986 0.35256 0.90135 0.73111 0.84383 -0.08224 -0.00721 0.19650 1.17453 0.81384 0.78140 0.34699 0.92044 0.73960 0.81892 -0.04189 0.00999 0.18175 1.17432 0.81415 0.75045 0.54325 0.89644 0.95117 0.79355 0.05905 0.14229 0.24521 1.17433 0.81415 0.75154 0.54516 0.90182 0.94896 0.78762 0.07472 0.13290 0.24627 1.17442 0.81417 0.75970 0.51035 0.95187 0.90715 0.74149 0.13516 -0.07113 0.23227 1.17454 0.81409 0.79046 0.21136 0.87955 0.85295 0.75113 0.13485 0.04364 0.16613 0.50790 0.22584 0.50798 0.22480 0.51315 0.23936 0.48314 0.16422 0.48760 0.17342 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 F F O N C C C C C C C H H H H H -0.221252 -0.154217 -0.242169 -0.642436 -0.041329 0.295895 0.254421 -0.369875 -0.377463 -0.155453 0.181290 0.266258 0.267220 0.247493 0.352642 0.338976 0.00000 -1.28249205e+00 1.40013709e+00 1.49877398e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2598 3.5588 0.0381 4.8262 -51.2498 -64.9843 -63.8758 10.0020 0.1019 0.0144 8.7868 -4.9477 -3.8391 10.0020 0.1019 0.0144 -10.6550 4.1597 0.3454 -12.5332 26.6191 0.4631 4.0534 -4.3085 0.3132 0.0610 -966.9221 -756.1303 -62.4532 81.5565 1.1998 21.4174 0.4136 0.2079 0.1478 -285.4862 -223.5965 -136.7531 0.0420 0.5021 -4.3521 0 -598.7349662 4.982E-9 5.582E-4 6.5328008,-3.6785019,-2.8542989,7.4362358,0.0757255,0.0107039 C01 [X(C7H5F2N1O1)] -1.282492 1.4001371 0.0149877 @ -0.000124196 -0.000464144 -0.000013176 -0.000603131 0.000832344 -0.000031908 -0.000105342 0.000166693 -0.000516124 0.000294205 0.000264448 -0.000216081 -0.000131344 0.000027983 -0.000314105 0.001085030 0.001436430 -0.000057391 0.001002295 -0.002177393 0.000036725 -0.000137561 -0.000239270 0.000021224 0.000096609 0.000167203 0.000013543 -0.000485091 0.000157032 -0.000001445 -0.000565404 -0.001139391 0.001186930 -0.000178044 -0.000016967 0.000002797 -0.000155417 0.000084447 0.000000265 0.000004094 0.000034883 -0.000005757 0.000315196 0.000383616 -0.000097146 -0.000311900 0.000482086 -0.000008352 152.0778064 AuxInfo=1/0/N:10,8,9,6,7,5,11,1,2,4,3/E:(2,3)(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:16FFO1NC3C3C3C3C3C3C3HHHHH/rB:;;;;s1s5;s2s5;s6;s7;s8s9;s3s4s5;s8;s9;s10;s4;s4;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000087439 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C7H5F2NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 152.0778064 0 1 AuxInfo=1/0/N:10,8,9,6,7,5,11,1,2,4,3/E:(2,3)(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:16FFO1NC3C3C3C3C3C3C3HHHHH/rB:;;;;s1s5;s2s5;s6;s7;s8s9;s3s4s5;s8;s9;s10;s4;s4;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15829.inp" -scrdir="/scratch/" chk=000087439-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 000087439 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 19 19 16 14 12 12 12 12 12 12 12 1 1 1 1 1 18.9984033 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 1 0 2 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 (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| 0.002189 0.000562 0.034238 0.006880 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.126939e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 589.0010015093 120 284 120 40 40 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 0 152.0778064 AuxInfo=1/0/N:10,8,9,6,7,5,11,1,2,4,3/E:(2,3)(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:16FFO1NC3C3C3C3C3C3C3HHHHH/rB:;;;;s1s5;s2s5;s6;s7;s8s9;s3s4s5;s8;s9;s10;s4;s4;/rC:;;;;;;;;;;;;;;;; 0.000000 4.893403 0.000000 4.276085 2.648597 0.000000 2.677237 4.296003 2.305328 0.000000 2.455488 2.447356 2.444343 2.478920 0.000000 1.423951 3.677804 3.757576 2.984656 1.420582 0.000000 3.699441 1.394868 2.935511 3.788288 1.425751 2.374556 0.000000 2.382747 4.192483 4.952952 4.384785 2.508845 1.400372 2.799620 0.000000 4.195684 2.370762 4.342314 4.979872 2.501334 2.773362 1.406809 2.440310 0.000000 3.680580 3.669385 5.180110 5.217213 2.894147 2.411877 2.429376 1.411193 1.408478 0.000000 3.011897 2.918140 1.265986 1.383220 1.523367 2.622238 2.567635 3.926688 3.885482 4.416861 0.000000 2.563978 5.284886 5.893955 5.001343 3.475929 2.159158 3.891470 1.092623 3.445848 2.198915 4.781388 0.000000 5.288421 2.551646 4.959696 5.919330 3.468448 3.865612 2.156284 3.444549 1.092956 2.193412 4.723745 4.374531 0.000000 4.556193 4.543222 6.250843 6.288844 3.987855 3.408688 3.423559 2.175291 2.173875 1.093710 5.510482 2.543028 2.536867 0.000000 1.908512 4.871724 3.235110 1.018105 2.678402 2.657108 4.097542 3.996232 5.093248 5.049357 2.118686 4.419531 6.118651 6.065464 0.000000 3.621489 4.888768 2.487244 1.019744 3.395723 4.003688 4.603959 5.403987 5.874261 6.204821 2.047612 6.010696 6.758741 7.284053 1.772019 0.000000 C7H5F2NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.0778064 AuxInfo=1/0/N:10,8,9,6,7,5,11,1,2,4,3/E:(2,3)(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1/rA:16FFO1NC3C3C3C3C3C3C3HHHHH/rB:;;;;s1s5;s2s5;s6;s7;s8s9;s3s4s5;s8;s9;s10;s4;s4;/rC:;;;;;;;;;;;;;;;; 1.4358475 1.1541535 0.6398498 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= 2926 NPrTT= 15471 LenC2= 2781 LenP2D= 10130. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 5.55D-04 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 119 119 119 119 119 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -598.526748428381 -598.188086608743 0.338661819637 -598.531978920964 -0.343892312221 -598.710186231559 -0.178207310595 -598.724345636494 -0.014159404936 -598.734467512406 -0.010121875912 -598.734853374669 -0.000385862263 -598.734881909359 -0.000028534690 -598.734892145334 -0.000010235975 -598.734892935521 -0.000000790187 -598.734982265246 -0.000089329725 -598.734982336900 -0.000000071654 -598.734982338937 -0.000000002037 -598.734982359195 -0.000000020258 -598.734982361614 -0.000000002419 -598.734982361705 -0.000000000091 -598.734982361725 -0.000000000020 -598.734982361725 0.000000000000 -598.734982362 18 5.960039424040e+02 -2.584790804074e+03 8.010508777989e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=27387166. IVT= 63418 IEndB= 63418 NGot= 939524096 MDV= 913103249 LenX= 913103249 LenY= 913088408 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= 7260 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= 939523812 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=27377739. 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= 7260 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= 6.27D-15 1.96D-09 XBig12= 2.56D+02 1.02D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 6.27D-15 1.96D-09 XBig12= 9.00D+01 1.85D+00. 48 vectors produced by pass 2 Test12= 6.27D-15 1.96D-09 XBig12= 5.32D-01 1.10D-01. 48 vectors produced by pass 3 Test12= 6.27D-15 1.96D-09 XBig12= 2.44D-04 3.67D-03. 42 vectors produced by pass 4 Test12= 6.27D-15 1.96D-09 XBig12= 9.16D-08 3.26D-05. 7 vectors produced by pass 5 Test12= 6.27D-15 1.96D-09 XBig12= 9.13D-12 4.90D-07. 2 vectors produced by pass 6 Test12= 6.27D-15 1.96D-09 XBig12= 1.58D-15 6.00D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 243 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 82.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 114.351 -0.785 98.644 -0.020 -0.087 35.040 211.440 -10.244 237.960 0.029 -0.323 49.402 (Enter /mnt/data/applications/G09/g09/l716.exe) PT402.100S 2017-06-15T14:56:29.000+02:00 -24.30945 -24.28501 -18.73652 -14.02215 -10.02560 -10.02157 -10.02033 -9.96221 -9.94964 -9.94329 -9.93933 -1.13579 -1.11885 -0.95257 -0.83186 -0.82102 -0.72907 -0.71129 -0.61441 -0.58560 -0.55905 -0.51362 -0.50670 -0.48316 -0.46007 -0.45189 -0.43090 -0.43037 -0.40210 -0.39287 -0.37237 -0.36644 -0.36354 -0.33781 -0.33175 -0.32649 -0.25923 -0.24641 -0.23141 -0.20769 -0.09432 -0.06495 -0.00462 -0.00393 0.06128 0.08320 0.08903 0.10856 0.11587 0.12450 0.13079 0.16474 0.18020 0.20624 0.21624 0.23295 0.23765 0.25372 0.26752 0.28160 0.30806 0.31913 0.32812 0.33516 0.35420 0.35438 0.35897 0.36528 0.37816 0.39759 0.40602 0.40808 0.42297 0.46801 0.49301 0.49586 0.51473 0.51758 0.54353 0.55056 0.57989 0.60071 0.66792 0.67304 0.76176 0.77954 0.78176 0.80822 0.87048 0.87238 0.89578 0.90361 0.92229 0.94235 0.95711 1.02924 1.04263 1.05760 1.06671 1.08394 1.11905 1.15715 1.15868 1.20516 1.32500 1.39716 1.68978 1.86388 1.95529 22.19907 22.48703 22.51302 22.52344 22.60667 22.62700 22.72895 31.45304 41.55638 52.94371 52.99091 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 F F O N C C C C C C C H H H H H -0.221224 -0.154198 -0.242125 -0.642460 -0.041394 0.295791 0.254397 -0.369837 -0.377427 -0.155462 0.181338 0.266262 0.267214 0.247497 0.352651 0.338977 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 F F O N C C C C C C C -0.221224 -0.154198 -0.242125 0.049168 -0.041394 0.295791 0.254397 -0.103575 -0.110213 0.092035 0.181338 0.00000 1.21941146e+00 -1.45540296e+00 1.52361384e-02 1.14351110e+02 -7.84816160e-01 9.86437028e+01 -1.97427830e-02 -8.69992374e-02 3.50399706e+01 -45.5606 -8.0660 -0.0013 -0.0008 -0.0002 2.1939 11.8451 88.7197 225.1873 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 -45.4923 88.7131 225.1866 239.7331 254.8203 327.9714 353.6053 377.0778 466.4029 502.7300 522.9270 560.2826 567.3484 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