Gaussian 09 GINC-KIMIK2080 CBGUSER 000011770 EM64L-G09RevD.01 17-Apr-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 211.0657159999999 0 1 AuxInfo=1/0/N:8,9,10,12,11,13,14,1,2,4,3,5,6,7/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,14.1/rA:15FFFFFOO1C3C3C3C3C3C3C3H/rB:;;;;;;;s1s8;s2s8;s3s10;s4s9;s5s11s12;s6s7s8;s6;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20419.inp" -scrdir="/scratch/" chk=000011770.chk nprocshared=4 mem=3GB #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 000011770 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 19 19 19 19 19 16 16 12 12 12 12 12 12 12 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1 1 1 1 1 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 6 7 8 8 8 9 10 11 12 9 10 11 12 13 14 15 14 9 10 14 12 11 13 13 1.3406 1.3405 1.3394 1.3395 1.3394 1.3613 0.981 1.2353 1.3948 1.3949 1.4545 1.3948 1.3949 1.395 1.3949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 9 9 10 1 1 8 2 2 8 3 3 10 4 4 9 5 5 11 6 6 7 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 10 14 14 8 12 12 8 11 11 10 13 13 9 13 13 11 12 12 7 8 8 111.8414 120.0078 119.998 119.9941 120.5213 119.4867 119.992 120.5207 119.483 119.9963 120.0069 119.9956 119.9975 120.0023 119.9863 120.0114 119.9963 120.0087 119.995 122.1155 112.4687 125.4157 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 10 10 14 14 9 9 14 14 9 9 10 10 1 1 8 8 2 2 8 8 3 3 10 10 4 4 9 9 6 6 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 9 9 9 9 10 10 10 10 14 14 14 14 12 12 12 12 11 11 11 11 13 13 13 13 13 13 13 13 7 8 1 12 1 12 2 11 2 11 6 7 6 7 4 13 4 13 3 13 3 13 5 12 5 12 5 11 5 11 -0.0241 -179.9726 179.9879 0.0 -0.0074 -179.9954 -179.993 0.0049 0.0024 -179.9997 -30.0616 149.9918 149.943 -30.0036 -0.0114 -179.9931 179.9766 -0.0051 0.0049 179.9932 -179.993 -0.0047 0.0236 179.988 -179.9647 -0.0003 -0.0121 -179.9765 179.9696 0.0052 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 77 100 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 15 15 15 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3741 NPrTT= 20397 LenC2= 3381 LenP2D= 12079. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.50D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00328 0.01922 0.02154 0.02156 0.02156 0.02157 0.02159 0.02171 0.02194 0.02199 0.02332 0.05882 0.16112 0.23854 0.23997 0.24831 0.24985 0.24999 0.24999 0.25001 0.25025 0.25103 0.25287 0.31494 0.37955 0.42041 0.42648 0.44661 0.46385 0.46485 0.48777 0.51091 0.51804 0.54231 0.57035 0.57167 0.57337 0.57486 0.89201 RFO step: Lambda=-5.82287354D-07. 1 2 3 0.00166100 0.00000306 0.00000000 0.00000251 0.00000059 0.00000059 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 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 2.62158 2.61969 2.61769 2.61867 2.61274 2.63185 1.88223 2.35530 2.67402 2.67627 2.83564 2.66167 2.66033 2.66106 2.66028 1.91376 2.04773 2.14216 2.09279 2.11021 2.04890 2.12344 2.10103 2.05629 2.12532 2.10225 2.09301 2.08790 2.10153 2.09175 2.08987 2.09539 2.09573 2.09207 2.15871 1.93652 2.18782 -0.04810 3.11019 3.10031 -0.00228 -0.00719 -3.10979 3.11436 0.00904 -0.06031 3.11756 -0.75532 2.40330 2.42121 -0.70336 0.02426 -3.10785 3.12816 -0.00394 0.01715 -3.11572 3.12336 -0.00951 0.01314 -3.12995 -3.13713 0.00296 0.01154 -3.12855 -3.13949 0.00361 -0.00011 -0.00011 0.00011 0.00012 0.00016 -0.00025 0.00003 0.00039 -0.00001 0.00005 0.00015 0.00006 0.00009 -0.00001 0.00004 -0.00005 0.00007 -0.00007 0.00000 -0.00004 0.00008 -0.00004 0.00008 -0.00002 -0.00006 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00002 0.00003 0.00008 0.00004 -0.00012 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00003 0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00002 -0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00013 0.00017 0.00019 0.00018 0.00023 0.00014 0.00010 0.00029 0.00004 0.00015 0.00058 0.00020 0.00020 0.00014 0.00016 -0.00008 0.00007 -0.00021 0.00013 -0.00019 0.00019 -0.00002 0.00001 0.00001 -0.00002 0.00012 -0.00004 -0.00008 0.00011 -0.00006 -0.00005 -0.00004 -0.00005 0.00008 0.00031 -0.00019 -0.00013 -0.00042 -0.00004 -0.00020 0.00027 0.00000 0.00047 0.00004 -0.00004 -0.00016 -0.00023 -0.00338 -0.00299 -0.00318 -0.00279 0.00009 0.00009 -0.00037 -0.00037 -0.00005 -0.00017 0.00003 -0.00010 0.00016 -0.00012 0.00028 0.00001 -0.00005 0.00023 -0.00005 0.00022 -0.00028 -0.00029 0.00002 0.00004 0.00012 -0.00065 0.00000 0.00014 -0.00011 -0.00016 0.00004 -0.00006 0.00002 -0.00010 -0.00004 -0.00010 0.00038 -0.00030 -0.00009 -0.00016 0.00033 -0.00020 0.00018 0.00012 -0.00029 -0.00003 -0.00001 0.00004 0.00002 0.00001 -0.00003 -0.00003 -0.00007 0.00010 0.00012 0.00030 -0.00041 0.00041 0.00004 -0.00022 0.00073 -0.00010 0.00085 0.00017 -0.00039 0.00005 -0.00051 -0.00058 -0.00096 -0.00046 -0.00085 0.00042 0.00029 -0.00052 -0.00065 -0.00010 -0.00059 0.00045 -0.00004 -0.00009 -0.00034 0.00040 0.00015 -0.00019 0.00006 -0.00006 0.00019 -0.00016 -0.00012 0.00021 0.00022 0.00035 -0.00051 0.00010 0.00043 -0.00008 -0.00001 0.00061 0.00014 0.00022 0.00004 0.00011 -0.00017 0.00046 -0.00051 0.00004 -0.00035 0.00053 -0.00023 0.00019 0.00013 -0.00030 0.00009 -0.00005 -0.00003 0.00013 -0.00005 -0.00008 -0.00006 -0.00012 0.00018 0.00043 0.00011 -0.00054 -0.00002 0.00000 -0.00042 0.00100 -0.00011 0.00132 0.00021 -0.00042 -0.00011 -0.00074 -0.00396 -0.00395 -0.00364 -0.00364 0.00051 0.00038 -0.00089 -0.00101 -0.00015 -0.00076 0.00047 -0.00014 0.00007 -0.00046 0.00068 0.00015 -0.00024 0.00029 -0.00011 0.00041 2.62142 2.61957 2.61790 2.61889 2.61309 2.63134 1.88233 2.35573 2.67394 2.67627 2.83625 2.66181 2.66055 2.66110 2.66040 1.91359 2.04819 2.14165 2.09284 2.10986 2.04943 2.12322 2.10122 2.05643 2.12501 2.10234 2.09296 2.08786 2.10166 2.09170 2.08979 2.09532 2.09561 2.09225 2.15914 1.93663 2.18729 -0.04811 3.11018 3.09989 -0.00128 -0.00730 -3.10847 3.11457 0.00862 -0.06041 3.11682 -0.75927 2.39935 2.41757 -0.70699 0.02477 -3.10747 3.12727 -0.00496 0.01700 -3.11648 3.12383 -0.00965 0.01321 -3.13041 -3.13645 0.00311 0.01130 -3.12827 -3.13960 0.00402 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000387 0.000077 0.008037 0.001661 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.087199e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 3 4 5 6 6 7 8 8 8 9 10 11 12 9 10 11 12 13 14 15 14 9 10 14 12 11 13 13 1.3873 1.3863 1.3852 1.3857 1.3826 1.3927 0.996 1.2464 1.415 1.4162 1.5006 1.4085 1.4078 1.4082 1.4078 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0004|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 14 9 9 10 1 1 8 2 2 8 3 3 10 4 4 9 5 5 11 6 6 7 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 10 14 14 8 12 12 8 11 11 10 13 13 9 13 13 11 12 12 7 8 8 109.6504 117.3265 122.7365 119.9082 120.9063 117.3936 121.6643 120.3802 117.8169 121.7717 120.4499 119.9205 119.6278 120.4085 119.8486 119.7406 120.0569 120.0765 119.8666 123.685 110.9543 125.3531 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 15 15 10 10 14 14 9 9 14 14 9 9 10 10 1 1 8 8 2 2 8 8 3 3 10 10 4 4 9 6 6 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 14 14 9 9 9 9 10 10 10 10 14 14 14 14 12 12 12 12 11 11 11 11 13 13 13 13 13 13 13 7 8 1 12 1 12 2 11 2 11 6 7 6 7 4 13 4 13 3 13 3 13 5 12 5 12 5 11 5 -2.7556 178.2006 177.6349 -0.1305 -0.4121 -178.1776 178.4399 0.5182 -3.4552 178.6231 -43.2765 137.6991 138.7251 -40.2994 1.3899 -178.0666 179.2306 -0.226 0.9826 -178.5176 178.9554 -0.5448 0.7528 -179.3332 -179.7443 0.1696 0.661 -179.253 -179.8793 -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 0 211.0657159999999 AuxInfo=1/0/N:8,9,10,12,11,13,14,1,2,4,3,5,6,7/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,14.1/rA:15FFFFFOO1C3C3C3C3C3C3C3H/rB:;;;;;;;s1s8;s2s8;s3s10;s4s9;s5s11s12;s6s7s8;s6;/rC:;;;;;;;;;;;;;;; 0.000000 4.749956 0.000000 5.469845 2.724513 0.000000 2.724472 5.469617 4.735855 0.000000 4.730946 4.730833 2.734215 2.734224 0.000000 2.470146 4.055147 5.897879 4.946916 6.232338 0.000000 3.958546 2.718096 5.178943 5.922587 6.379402 2.273067 0.000000 2.375271 2.375280 3.638261 3.638068 4.129162 2.341406 2.392505 0.000000 1.340559 3.643214 4.129327 2.368164 3.638245 2.748050 3.578123 1.394835 0.000000 3.643328 1.340465 2.368252 4.129193 3.638197 3.579533 2.930955 1.394947 2.416117 0.000000 4.130439 2.362885 1.339411 3.638140 2.368158 4.713174 4.305457 2.416058 2.789916 1.394928 0.000000 2.362921 4.130146 3.638135 1.339476 2.368232 4.117259 4.769473 2.415818 1.394825 2.789717 2.416024 0.000000 3.635255 3.635185 2.368154 2.368024 1.339406 4.927843 5.061255 2.789756 2.416098 2.416092 1.394970 1.394884 0.000000 2.804841 2.804813 4.836094 4.835958 5.583710 1.361261 1.235275 1.454548 2.467793 2.467842 3.746956 3.746772 4.244304 0.000000 3.321210 4.613297 6.705868 5.894560 7.193948 0.981020 2.386802 3.208107 3.708467 4.355224 5.577246 5.088154 5.879344 1.951688 0.000000 0.9361894 0.6158667 0.3770568 -18.83301 -18.78710 -10.06840 -10.05556 -10.05205 -10.05121 -10.04760 -10.04734 -9.98216 -1.20083 -1.19178 -1.18686 -1.17787 -1.17569 -1.05861 -0.96975 -0.87142 -0.77505 -0.75010 -0.67620 -0.63792 -0.61084 -0.57408 -0.56305 -0.54362 -0.52045 -0.51835 -0.50140 -0.49851 -0.48699 -0.46361 -0.45642 -0.43478 -0.42822 -0.42577 -0.42012 -0.39912 -0.39755 -0.38609 -0.37880 -0.35997 -0.34777 -0.33664 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-0.00791 0.00526 -0.00329 -0.00247 -0.00446 0.01724 -0.01001 -0.01180 -0.00155 -0.04738 0.00396 -0.05782 -0.03644 0.05947 -0.01241 -0.02716 0.04029 -0.00964 0.01854 0.05949 0.06364 -0.03852 0.01795 0.00863 -0.07102 0.12318 -0.00638 0.01320 -0.29830 0.08522 -0.05398 -0.01731 -0.14408 0.01365 0.18090 0.10805 0.48234 -0.58948 -0.38880 -0.00739 0.28162 -1.20991 0.06032 0.19575 -0.00575 0.04919 0.28514 0.41282 0.13903 -0.61809 0.28545 -0.12492 -0.35545 0.22311 0.19517 -0.95741 -0.98642 -0.24919 0.06185 0.27184 -0.55377 -0.03186 0.02511 -0.25733 0.00596 -0.24068 0.26187 -0.06029 -0.99623 -0.13045 -0.21088 0.57875 -0.68288 -0.45401 -0.51344 0.16625 -0.31421 0.32604 -0.09040 -0.51852 0.07450 -0.07517 0.60790 -0.04727 0.15742 0.07643 -0.36630 -0.14068 -0.41424 -0.32932 -0.32726 0.20108 -0.05752 0.09947 0.00982 -1.21093 -0.12550 0.03108 -0.10927 0.01349 -0.02747 0.01711 -0.01064 -0.01813 -0.02160 0.01480 0.01836 0.01296 -0.04705 0.13907 0.00126 -0.00033 -0.00506 0.00107 0.00362 0.00001 0.00002 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0.16264 0.51257 -0.44032 0.04277 0.01761 -0.06015 0.01341 0.00042 -0.00686 -0.00516 0.00054 -0.00712 -0.00606 0.00585 -0.00021 -0.02564 0.01337 -0.00236 -0.00059 -0.00257 -0.00012 0.00000 0.00004 -0.00001 0.00000 0.00000 0.00010 0.00041 0.00003 -0.00133 0.00042 0.00061 0.00084 0.00053 0.00047 0.00175 0.00234 0.00046 -0.00228 -0.00003 0.00003 0.00625 0.00644 -0.01039 -0.01246 -0.00116 -0.03430 0.01101 -0.07191 -0.00136 -0.03114 0.04043 -0.00007 0.03656 -0.00028 -0.01715 0.05032 -0.00043 -0.01027 0.03034 -0.00835 -0.02452 0.00609 0.01131 -0.00293 -0.03390 0.00727 -0.04174 -0.06871 0.00561 0.00405 -0.02516 -0.00035 -0.00941 0.03748 0.03378 -0.07771 0.12137 0.49574 1.28933 0.05949 -0.23532 -0.16295 -0.11617 -0.85930 0.21940 0.21891 0.51251 0.08751 -0.22570 0.15139 -0.37376 0.11035 -0.00302 -0.21419 0.36879 -0.23573 -0.16337 0.23082 -0.06664 -0.05143 0.48629 -0.21338 -0.15600 0.20386 0.15046 0.56437 0.02126 -0.02991 0.11260 0.03755 -0.05175 -0.01133 -0.04410 0.02133 -0.14004 -0.54063 0.35283 0.55559 0.42728 -0.85039 -0.68539 0.53937 -0.15288 -0.60805 -0.11461 0.97334 0.10393 0.40677 -0.27477 0.68321 0.06605 -0.28013 -0.50310 0.20473 0.99948 -0.29626 -0.04619 0.01798 -0.03258 -0.04946 -0.41957 0.13707 -0.21220 0.33973 0.14315 -0.03910 -0.06685 -0.01670 0.06146 -0.04954 0.02757 -0.00298 0.06796 0.00505 -0.06242 -0.03989 -0.01096 -0.00535 -0.00891 0.00012 -0.00399 0.00066 -0.00439 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 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S 1.13097 0.86128 1.03099 0.90806 1.35210 1.18743 1.39203 0.42495 0.34129 0.48042 1.13097 0.86128 1.03096 0.90833 1.36530 1.17281 1.39257 0.43266 0.33315 0.47981 1.13096 0.86130 1.02925 0.91042 1.34505 1.18703 1.40098 0.42912 0.34867 0.48544 1.13096 0.86130 1.02910 0.91043 1.35947 1.17300 1.40083 0.43671 0.34160 0.48571 1.13097 0.86129 1.03010 0.91086 1.09547 1.43810 1.39733 0.29857 0.47379 0.48369 1.13229 0.85943 0.95231 0.87340 1.06658 1.17524 1.23360 0.26159 0.37680 0.46821 1.13252 0.85914 0.97739 0.85556 1.22965 1.11490 1.03701 0.35170 0.30206 0.34528 1.17413 0.81398 0.74900 0.40865 0.91358 0.91484 0.86640 0.00384 -0.13961 0.26510 1.17429 0.81394 0.77205 0.26823 0.89404 0.79613 0.87212 0.01003 0.02669 0.17386 1.17430 0.81393 0.77243 0.27220 0.90429 0.78351 0.87290 0.07747 0.02899 0.17268 1.17424 0.81406 0.77023 0.26020 0.89555 0.77924 0.91032 0.05755 0.04133 0.20627 1.17424 0.81405 0.76964 0.26310 0.90594 0.76906 0.90972 0.05023 0.03475 0.20603 1.17427 0.81406 0.77276 0.25894 0.71726 0.96447 0.89146 0.02101 0.08216 0.19761 1.17449 0.81395 0.80494 0.16634 0.91633 0.81033 0.77349 0.14521 0.10824 0.14124 0.47389 0.12825 -0.7601 1.3015 0.7098 1.6660 -75.0388 -85.7125 -72.9489 -6.6614 -3.5766 -1.3606 2.8613 -7.8125 4.9512 -6.6614 -3.5766 -1.3606 -42.3151 -1.2423 -1.2470 5.5721 29.0425 15.4499 7.0178 -0.4698 0.4286 4.2176 -1520.1100 -1053.2870 -83.2744 -119.5331 -64.3513 0.2922 -1.2371 3.6634 -3.8995 -475.3929 -286.2535 -174.2979 -6.0164 -2.4555 0.6485 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.0657159999999 AuxInfo=1/0/N:8,9,10,12,11,13,14,1,2,4,3,5,6,7/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,14.1/rA:15FFFFFOO1C3C3C3C3C3C3C3H/rB:;;;;;;;s1s8;s2s8;s3s10;s4s9;s5s11s12;s6s7s8;s6;/rC:;;;;;;;;;;;;;;; 0.000000 4.866613 0.000000 5.578894 2.756961 0.000000 2.748596 5.576368 4.835567 0.000000 4.806116 4.810239 2.791653 2.790396 0.000000 2.762864 4.038689 5.963647 5.177816 6.394939 0.000000 4.027864 2.881272 5.323661 6.015727 6.509386 2.327783 0.000000 2.437915 2.431720 3.728878 3.727644 4.232325 2.384550 2.443237 0.000000 1.387280 3.697574 4.192883 2.424873 3.700014 2.914270 3.627910 1.415030 0.000000 3.702460 1.386280 2.424304 4.190838 3.698572 3.593654 3.034683 1.416223 2.418246 0.000000 4.193751 2.392706 1.385219 3.701851 2.417609 4.770539 4.408223 2.467206 2.807728 1.407787 0.000000 2.388820 4.190690 3.701862 1.385740 2.417490 4.279450 4.837562 2.465495 1.408498 2.805172 2.437027 0.000000 3.681906 3.683657 2.418204 2.417420 1.382605 5.045211 5.151627 2.849721 2.435757 2.434104 1.408171 1.407760 0.000000 2.939944 2.868412 4.948512 4.983852 5.732186 1.392715 1.246369 1.500556 2.559389 2.525190 3.831421 3.853779 4.349655 0.000000 3.581022 4.613294 6.783498 6.120914 7.363441 0.996035 2.421423 3.255500 3.862564 4.386166 5.646294 5.247846 6.002571 1.965887 0.000000 0.8985808 0.5836296 0.3637151 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= 139 139 139 139 139 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3741 NPrTT= 20397 LenC2= 3363 LenP2D= 11985. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.68D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 137 138 138 138 138 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -915.847734894478 -915.492697720049 0.355037174428 -915.819038208058 -0.326340488008 -916.001403790331 -0.182365582273 -916.007215093764 -0.005811303434 -916.009823870835 -0.002608777071 -916.010278488029 -0.000454617193 -916.010335343034 -0.000056855006 -916.010355718104 -0.000020375070 -916.010356863542 -0.000001145438 -916.010270984573 0.000085878969 -916.010271118065 -0.000000133492 -916.010271096263 0.000000021801 -916.010271159138 -0.000000062875 -916.010271162666 -0.000000003528 -916.010271162857 -0.000000000191 -916.010271162887 -0.000000000030 -916.010271162910 -0.000000000023 -916.010271163 18 9.132363804019e+02 -4.026468061893e+03 1.266056633741e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089589. IVT= 80776 IEndB= 80776 NGot= 402653184 MDV= 351025628 LenX= 351025628 LenY= 351005023 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.99062485e-01 5.12049456e-01 2.79262984e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 9 9 9 9 9 8 8 6 6 6 6 6 6 6 1 -0.008499148 0.034280230 -0.004192986 -0.012031475 -0.031997206 0.002583107 0.021726981 -0.033454860 0.001545152 0.020508271 0.034769298 -0.001335022 0.036763816 0.000887840 0.000118719 0.000540490 0.020374820 0.015584563 -0.014195529 -0.021111305 -0.010777613 -0.003270831 0.004385912 0.002332975 0.016881441 -0.019625815 0.003281928 0.013069081 0.019254623 -0.003768735 -0.013078260 0.015427117 -0.000693750 -0.012619089 -0.015809596 0.000194113 -0.023113977 -0.000430373 -0.000031247 -0.011612443 -0.004501110 -0.003127442 -0.011069327 -0.002449575 -0.001713761 0.036763816 0.015889048 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -916.024253545415 -916.024690057904 -0.000436512488 -916.024688803038 0.000001254865 -916.024694027351 -0.000005224312 -916.024695084265 -0.000001056914 -916.024662990384 0.000032093881 -916.024663100857 -0.000000110473 -916.024663064923 0.000000035933 -916.024663120571 -0.000000055647 -916.024663124032 -0.000000003461 -916.024663124348 -0.000000000317 -916.024663124358 -0.000000000009 -916.024663124349 0.000000000008 -916.024663124 13 9.122374408962e+02 -3.984231646406e+03 1.245562675680e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089589. IVT= 80776 IEndB= 80776 NGot= 402653184 MDV= 351025628 LenX= 351025628 LenY= 351005023 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.338468 -24.333125 -24.333039 -24.329550 -24.329274 -18.843894 -18.803281 -10.082529 -10.064913 -10.062089 -10.061942 -10.057916 -10.057788 -9.999729 -1.179738 -1.171657 -1.167509 -1.159003 -1.157084 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6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 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0.00429 0.18253 1.17440 0.81394 0.76992 0.33983 0.88749 0.76419 0.86636 0.06369 0.01456 0.18423 1.17432 0.81409 0.76719 0.30207 0.88475 0.76188 0.90026 0.06715 0.03816 0.20778 1.17432 0.81408 0.76689 0.30283 0.88928 0.75679 0.90023 0.05366 0.03775 0.20821 1.17436 0.81408 0.77047 0.30829 0.70320 0.94996 0.88155 0.01745 0.04903 0.20237 1.17458 0.81398 0.80338 0.22121 0.89504 0.79015 0.77099 0.14132 0.12681 0.12204 0.46910 0.13363 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 F F F F F O O C C C C C C C H -0.132945 -0.129090 -0.138980 -0.139646 -0.133557 -0.395949 -0.190854 0.101039 0.193267 0.121404 0.082356 0.095955 0.129237 0.140489 0.397273 0.00000 -4.98039319e-01 4.29154066e-01 3.19806165e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2659 1.0908 0.8129 1.8582 -74.3162 -86.6299 -74.4579 -5.7685 -4.3163 -1.4051 4.1518 -8.1619 4.0101 -5.7685 -4.3163 -1.4051 -53.8498 -3.7049 0.3567 3.3100 25.1184 19.7644 8.9772 -0.7272 1.0388 5.5763 -1566.1717 -1081.1915 -104.5765 -112.0900 -87.5781 -0.2943 8.0765 -1.0000 1.9403 -490.8395 -308.8262 -182.6649 -6.2228 -3.8938 -1.3443 0 -916.0246631 3.642E-9 1.495E-4 3.0867532,-6.0681657,2.9814125,-4.2887578,-3.2090451,-1.0446503 C01 [X(C7H1F5O2)] -0.4980393 0.4291541 0.3198062 @ 0.000011652 -0.000124000 -0.000009883 0.000083005 0.000075278 -0.000019904 0.000064648 -0.000090375 -0.000006801 0.000065320 0.000096358 -0.000004201 0.000164176 0.000007449 -0.000010700 0.000161983 -0.000158242 -0.000114569 -0.000136289 -0.000289948 -0.000235765 0.000240275 -0.000007953 -0.000061246 -0.000126096 0.000193123 0.000085368 -0.000211252 -0.000176369 0.000039073 0.000037085 0.000109098 -0.000002444 -0.000016529 -0.000103703 -0.000044890 -0.000162269 -0.000039927 0.000030214 -0.000142306 0.000536090 0.000369696 -0.000033404 -0.000026880 -0.000013949 211.0657159999999 AuxInfo=1/0/N:8,9,10,12,11,13,14,1,2,4,3,5,6,7/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,14.1/rA:15FFFFFOO1C3C3C3C3C3C3C3H/rB:;;;;;;;s1s8;s2s8;s3s10;s4s9;s5s11s12;s6s7s8;s6;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2150 CBGUSER 000011770 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C7HF5O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 211.0657159999999 0 1 AuxInfo=1/0/N:8,9,10,12,11,13,14,1,2,4,3,5,6,7/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,14.1/rA:15FFFFFOO1C3C3C3C3C3C3C3H/rB:;;;;;;;s1s8;s2s8;s3s10;s4s9;s5s11s12;s6s7s8;s6;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17661.inp" -scrdir="/scratch/" chk=000011770-Freq.chk nprocshared=12 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 000011770 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 19 19 19 19 19 16 16 12 12 12 12 12 12 12 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1 1 1 1 1 0 0 0 0 0 0 0 0 0 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 (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| 0.000540 0.000150 0.006878 0.001715 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -7.874143e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 910.4069433667 142 340 142 52 52 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.0657159999999 AuxInfo=1/0/N:8,9,10,12,11,13,14,1,2,4,3,5,6,7/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,14.1/rA:15FFFFFOO1C3C3C3C3C3C3C3H/rB:;;;;;;;s1s8;s2s8;s3s10;s4s9;s5s11s12;s6s7s8;s6;/rC:;;;;;;;;;;;;;;; 0.000000 4.866612 0.000000 5.578894 2.756961 0.000000 2.748595 5.576367 4.835567 0.000000 4.806115 4.810238 2.791653 2.790396 0.000000 2.762864 4.038689 5.963647 5.177816 6.394938 0.000000 4.027864 2.881271 5.323660 6.015727 6.509385 2.327782 0.000000 2.437914 2.431720 3.728878 3.727644 4.232325 2.384550 2.443236 0.000000 1.387279 3.697574 4.192883 2.424872 3.700013 2.914270 3.627910 1.415030 0.000000 3.702460 1.386280 2.424304 4.190838 3.698572 3.593654 3.034682 1.416224 2.418246 0.000000 4.193751 2.392705 1.385220 3.701850 2.417608 4.770538 4.408223 2.467206 2.807728 1.407787 0.000000 2.388820 4.190690 3.701862 1.385740 2.417489 4.279450 4.837562 2.465495 1.408498 2.805172 2.437027 0.000000 3.681906 3.683657 2.418205 2.417420 1.382604 5.045211 5.151627 2.849721 2.435758 2.434105 1.408171 1.407760 0.000000 2.939943 2.868411 4.948513 4.983852 5.732186 1.392715 1.246369 1.500556 2.559390 2.525190 3.831421 3.853780 4.349656 0.000000 3.581022 4.613295 6.783499 6.120914 7.363441 0.996035 2.421424 3.255500 3.862565 4.386167 5.646295 5.247846 6.002572 1.965887 0.000000 C7HF5O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.0657159999999 AuxInfo=1/0/N:8,9,10,12,11,13,14,1,2,4,3,5,6,7/E:(2,3)(4,5)(8,9)(10,11)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,14.1/rA:15FFFFFOO1C3C3C3C3C3C3C3H/rB:;;;;;;;s1s8;s2s8;s3s10;s4s9;s5s11s12;s6s7s8;s6;/rC:;;;;;;;;;;;;;;; 0.8985810 0.5836297 0.3637152 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3741 NPrTT= 20397 LenC2= 3363 LenP2D= 11985. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.68D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 137 137 138 138 138 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -915.859358502171 -915.506089443806 0.353269058365 -915.816987772390 -0.310898328584 -916.003446569718 -0.186458797327 -916.016110380562 -0.012663810844 -916.023874900082 -0.007764519521 -916.024517833779 -0.000642933697 -916.024666730179 -0.000148896400 -916.024685537584 -0.000018807405 -916.024686805172 -0.000001267588 -916.024667263389 0.000019541782 -916.024667354256 -0.000000090867 -916.024667334058 0.000000020198 -916.024667379988 -0.000000045931 -916.024667384914 -0.000000004926 -916.024667385063 -0.000000000149 -916.024667385072 -0.000000000010 -916.024667385085 -0.000000000013 -916.024667385 18 9.122374207000e+02 -3.984231741802e+03 1.245562710350e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53090669. IVT= 81856 IEndB= 81856 NGot= 2818572288 MDV= 2766943652 LenX= 2766943652 LenY= 2766923047 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= 10153 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 2818571992 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53013653. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 9.75D-15 2.08D-09 XBig12= 2.60D+02 9.19D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 9.75D-15 2.08D-09 XBig12= 8.72D+01 2.16D+00. 45 vectors produced by pass 2 Test12= 9.75D-15 2.08D-09 XBig12= 5.47D-01 1.05D-01. 45 vectors produced by pass 3 Test12= 9.75D-15 2.08D-09 XBig12= 9.26D-04 7.96D-03. 45 vectors produced by pass 4 Test12= 9.75D-15 2.08D-09 XBig12= 4.82D-07 6.74D-05. 17 vectors produced by pass 5 Test12= 9.75D-15 2.08D-09 XBig12= 1.15D-10 1.09D-06. 3 vectors produced by pass 6 Test12= 9.75D-15 2.08D-09 XBig12= 5.03D-14 3.14D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 245 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 83.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 117.026 1.056 95.508 -1.011 -3.605 39.146 228.171 9.450 225.030 -8.151 -16.426 66.359 (Enter /mnt/data/applications/G09/g09/l716.exe) PT414.800S 2017-04-17T02:32:23.000+02:00 -24.33847 -24.33313 -24.33304 -24.32955 -24.32927 -18.84389 -18.80328 -10.08253 -10.06491 -10.06209 -10.06194 -10.05792 -10.05779 -9.99973 -1.17974 -1.17166 -1.16751 -1.15900 -1.15708 -1.05343 -0.97448 -0.87159 -0.77481 -0.75305 -0.67279 -0.63435 -0.60851 -0.56543 -0.55707 -0.53652 -0.51374 -0.51261 -0.49213 -0.48989 -0.48151 -0.45262 -0.44685 -0.43878 -0.42169 -0.41797 -0.41411 -0.39337 -0.39260 -0.38555 -0.37874 -0.36518 -0.35951 -0.34088 -0.30769 -0.28484 -0.26836 -0.26751 -0.12777 -0.09432 -0.08373 -0.06270 -0.01164 0.01441 0.01708 0.04705 0.06688 0.10001 0.11365 0.16833 0.18568 0.20014 0.20305 0.20979 0.22728 0.23901 0.25495 0.27727 0.28293 0.29536 0.31396 0.31998 0.33139 0.33226 0.34116 0.34582 0.35179 0.36781 0.38614 0.40324 0.43925 0.46723 0.47202 0.49367 0.50235 0.50899 0.51838 0.57617 0.58048 0.65314 0.65834 0.70563 0.74467 0.78062 0.78419 0.78800 0.80118 0.82155 0.83320 0.84661 0.88056 0.89938 0.90396 0.91574 0.93133 0.98301 0.98778 0.99904 1.01377 1.02846 1.04205 1.06521 1.08204 1.11251 1.11940 1.14695 1.32243 1.52570 1.65754 1.79001 1.86426 1.88888 1.92827 1.97489 22.11590 22.41890 22.42789 22.46091 22.54703 22.55854 22.68160 41.41048 41.49986 52.89307 52.92185 52.93834 52.95192 52.97448 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 F F F F F O O C C C C C C C H -0.132938 -0.129090 -0.138976 -0.139650 -0.133558 -0.395938 -0.190848 0.101016 0.193273 0.121410 0.082306 0.095997 0.129244 0.140480 0.397272 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 F F F F F O O C C C C C C C -0.132938 -0.129090 -0.138976 -0.139650 -0.133558 0.001334 -0.190848 0.101016 0.193273 0.121410 0.082306 0.095997 0.129244 0.140480 0.00000 5.04612705e-01 -4.16141325e-01 3.26617337e-01 1.17025621e+02 1.05637455e+00 9.55076744e+01 -1.01108802e+00 -3.60463424e+00 3.91455166e+01 -7.0414 -4.0448 -0.0010 -0.0008 0.0007 3.9420 47.8360 76.0725 119.6950 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 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 47.8338 76.0716 119.6949 149.3247 158.2434 192.2497 256.6083 262.1706 276.9427 284.7782 300.6237 343.9414 370.6989 419.5312 425.0739 474.0449 544.6312 547.4442 610.1022 631.2619 642.8776 695.7404 756.1023 792.8019 857.5536 930.2171 1018.9763 1077.0661 1087.9850 1222.7062 1307.3787 1363.4816 1380.8168 1448.2967 1469.7249 1598.3976 1621.1198 1655.3993 3518.1505 12.0141 12.1745 18.5027 16.2295 9.5260 14.1062 18.6360 18.0268 13.0272 16.2602 13.0384 14.1675 12.6450 10.2206 13.3373 14.2473 11.3899 2.4831 4.7418 2.0320 12.1208 9.2908 12.1378 12.0898 11.5735 13.5074 7.4890 13.5718 3.1642 4.4818 3.4302 11.9641 10.6102 12.1142 12.1164 12.0178 12.0349 10.1788 1.0643 0.0162 0.0415 0.1562 0.2132 0.1405 0.3072 0.7230 0.7300 0.5887 0.7769 0.6943 0.9874 1.0238 1.0599 1.4199 1.8863 1.9906 0.4385 1.0399 0.4771 2.9515 2.6497 4.0884 4.4771 5.0146 6.8864 4.5815 9.2762 2.2068 3.9478 3.4544 13.1047 11.9192 14.9714 15.4204 18.0902 18.6348 16.4343 7.7612 1.6519 0.3929 0.0096 0.2434 0.5026 1.8217 0.1016 0.0816 1.2385 1.1470 2.8055 2.5554 0.5030 2.0609 1.7303 4.9077 7.2241 42.5710 71.2322 105.2334 1.2569 17.9257 4.5248 6.1652 51.4343 179.5876 56.7675 3.9800 250.3373 13.8412 73.8295 4.2143 100.0831 278.0240 71.4744 3.9397 58.4013 292.2038 56.4320 9 9 9 9 9 8 8 6 6 6 6 6 6 6 1 0.05 0.03 -0.09 0.03 -0.02 0.07 -0.01 0.00 0.13 0.00 0.00 -0.12 0.00 0.00 0.01 -0.06 0.36 0.45 0.00 -0.37 -0.44 -0.02 0.00 -0.01 0.00 0.01 -0.05 0.00 0.00 0.04 0.00 0.00 0.06 0.00 0.00 -0.06 0.00 0.00 0.00 -0.01 -0.03 -0.03 -0.05 0.27 0.44 0.02 0.03 -0.32 -0.02 0.03 -0.31 -0.01 -0.01 0.00 0.02 -0.01 0.02 0.01 -0.03 0.37 -0.21 -0.03 0.25 0.20 0.00 0.31 0.00 0.02 -0.17 0.01 0.01 -0.18 -0.01 0.01 -0.19 -0.01 0.00 -0.04 0.01 0.00 -0.03 0.00 -0.01 0.10 0.01 0.00 0.11 -0.20 -0.05 0.50 0.02 0.05 -0.48 0.01 -0.02 0.49 -0.02 0.02 -0.47 0.01 -0.02 0.48 0.00 -0.01 -0.02 -0.03 0.00 0.02 0.00 -0.05 -0.04 -0.01 0.01 0.01 0.00 0.02 -0.11 0.00 0.01 0.13 -0.01 0.01 -0.12 0.01 0.00 0.13 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.03 -0.05 0.00 0.04 0.07 -0.08 -0.05 0.08 -0.11 -0.06 -0.03 0.47 0.08 -0.03 0.45 0.00 -0.02 -0.50 -0.20 -0.11 0.00 0.19 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