Gaussian 09 GINC-KIMIK2033 CBGUSER 000242829 EM64L-G09RevD.01 16-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 147.0828032 0 1 AuxInfo=1/0/N:10,7,9,6,4,5,8,11,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:18FOO1C3C3C3C3C3C3CC3HHHHHHH/rB:;;;;s4s5;s4;s1s5;s7s8;s4;s2s3s5;s6;s7;s9;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18788.inp" -scrdir="/scratch/" chk=000242829.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 000242829 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 2 3 4 4 4 5 5 5 6 7 7 8 9 10 10 10 8 11 18 11 6 7 10 6 8 11 12 9 13 9 14 15 16 17 1.3285 1.3845 0.995 1.2077 1.4006 1.4079 1.493 1.4054 1.4045 1.4747 1.0952 1.3944 1.0915 1.3987 1.0904 1.0994 1.0984 1.1011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 11 6 6 7 6 6 8 4 4 5 4 4 9 1 1 5 7 7 8 4 4 4 15 15 16 2 2 3 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 18 7 10 10 8 11 11 5 12 12 9 13 13 5 9 9 8 14 14 15 16 17 16 17 17 3 5 5 111.8348 119.618 120.0712 120.3069 118.1365 121.1894 120.6742 120.6826 120.5196 118.7978 120.8212 119.7437 119.4351 119.1962 118.5284 122.2754 118.4662 120.7421 120.7917 112.2219 112.5951 110.8447 106.6945 107.0443 107.1124 118.8789 110.9312 130.1899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 18 18 7 7 10 10 6 6 10 10 6 6 6 7 7 7 8 8 11 11 6 6 11 11 6 6 8 8 4 4 13 13 1 1 5 5 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 11 11 6 6 6 6 7 7 7 7 10 10 10 10 10 10 6 6 6 6 8 8 8 8 11 11 11 11 9 9 9 9 9 9 9 9 3 5 5 12 5 12 9 13 9 13 15 16 17 15 16 17 4 12 4 12 1 9 1 9 2 3 2 3 8 14 8 14 7 14 7 14 0.0082 -179.9952 0.1047 -179.8649 179.3859 -0.5838 -0.1032 179.8686 -179.3827 0.5892 35.1659 155.5725 -84.4614 -145.5579 -25.1513 94.8147 -0.0404 179.9298 179.9556 -0.0742 179.9616 -0.0274 -0.0345 179.9765 -0.1823 179.8138 179.8136 -0.1903 0.0369 -179.9554 -179.935 0.0727 -179.96 0.0323 0.0291 -179.9786 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 92 108 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 18 18 18 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= 3240 NPrTT= 16905 LenC2= 3075 LenP2D= 11111. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 5.78D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00772 0.01100 0.01551 0.01733 0.01896 0.02023 0.02033 0.02051 0.02066 0.02078 0.02112 0.02136 0.05980 0.07160 0.07273 0.14569 0.15868 0.16000 0.16000 0.16035 0.16042 0.16205 0.17832 0.22401 0.23204 0.24364 0.24984 0.25007 0.25325 0.32291 0.33548 0.33701 0.33800 0.34136 0.34479 0.34724 0.34839 0.38225 0.39997 0.42233 0.42961 0.44368 0.45578 0.46383 0.47889 0.50108 0.50589 0.93738 RFO step: Lambda=-1.35139526D-06. 1 2 0.00080538 0.00000066 0.00000098 0.00000083 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 2.64581 2.66988 1.87973 2.36507 2.66964 2.68397 2.86988 2.68899 2.68033 2.80955 2.06660 2.66474 2.07099 2.65372 2.06668 2.08563 2.08559 2.09183 1.88392 2.06210 2.10983 2.11113 2.04681 2.10844 2.12793 2.13404 2.09781 2.05134 2.11449 2.08772 2.08097 2.10904 2.04403 2.13011 2.07880 2.12483 2.07955 1.94632 1.94622 1.93756 1.88513 1.87165 1.87352 2.10914 1.94413 2.22991 0.00123 3.14044 -0.00632 3.13516 3.11886 -0.02284 0.00617 -3.13488 -3.11900 0.02313 0.60343 2.71242 -1.48252 -2.55504 -0.44604 1.64220 0.00274 -3.13874 3.14123 -0.00026 3.13941 0.00115 0.00096 -3.13730 -0.00028 3.13872 3.13805 -0.00613 -0.00251 -3.13971 3.13854 0.00134 -3.13963 -0.00231 -0.00125 3.13606 -0.00044 0.00000 -0.00015 -0.00017 0.00001 0.00010 -0.00008 -0.00011 0.00027 0.00024 0.00003 -0.00005 0.00004 0.00007 0.00004 0.00008 0.00008 0.00007 -0.00006 0.00004 -0.00001 -0.00003 0.00007 -0.00013 0.00006 -0.00004 0.00004 0.00000 0.00001 -0.00002 0.00001 0.00010 0.00001 -0.00010 0.00002 -0.00003 0.00000 0.00000 -0.00003 0.00004 0.00001 -0.00001 -0.00001 0.00033 -0.00033 0.00000 -0.00005 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00006 0.00006 -0.00006 0.00005 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00118 0.00026 -0.00006 0.00005 0.00023 0.00004 -0.00008 -0.00048 0.00067 0.00090 0.00005 -0.00006 0.00009 0.00015 0.00016 0.00016 0.00015 0.00012 -0.00014 -0.00027 0.00010 0.00016 0.00059 -0.00007 -0.00051 0.00004 0.00010 -0.00014 0.00008 0.00006 -0.00014 0.00061 0.00035 -0.00096 0.00052 -0.00033 -0.00019 -0.00009 -0.00025 0.00014 0.00019 -0.00001 0.00004 0.00060 -0.00029 -0.00033 -0.00078 0.00083 -0.00014 -0.00017 -0.00015 -0.00018 0.00010 0.00021 0.00011 0.00022 0.00115 0.00116 0.00113 0.00113 0.00114 0.00111 0.00015 0.00018 0.00012 0.00015 -0.00008 -0.00012 -0.00005 -0.00009 -0.00085 0.00090 -0.00088 0.00087 -0.00007 0.00007 -0.00018 -0.00004 0.00004 -0.00010 0.00008 -0.00006 -0.00030 -0.00028 -0.00023 -0.00043 -0.00018 0.00008 -0.00022 0.00015 0.00002 0.00003 -0.00001 -0.00009 0.00000 0.00006 -0.00005 0.00007 0.00006 0.00006 0.00030 0.00033 -0.00011 -0.00023 -0.00011 -0.00020 0.00031 -0.00024 0.00005 0.00019 -0.00004 -0.00014 0.00018 -0.00027 -0.00007 0.00033 -0.00027 0.00000 0.00027 0.00014 0.00015 0.00017 -0.00032 -0.00005 -0.00011 0.00047 -0.00075 0.00028 -0.00005 0.00000 0.00006 0.00013 0.00007 0.00014 -0.00008 -0.00010 -0.00009 -0.00011 -0.00231 -0.00252 -0.00245 -0.00230 -0.00251 -0.00244 0.00009 0.00003 0.00003 -0.00004 -0.00014 -0.00024 -0.00007 -0.00017 0.00000 0.00005 -0.00007 -0.00002 -0.00005 0.00002 -0.00003 0.00004 0.00012 0.00006 0.00022 0.00015 -0.00149 -0.00001 -0.00029 -0.00039 0.00006 0.00012 -0.00030 -0.00033 0.00069 0.00092 0.00003 -0.00014 0.00008 0.00022 0.00012 0.00023 0.00021 0.00019 0.00016 0.00007 0.00000 -0.00007 0.00048 -0.00027 -0.00020 -0.00021 0.00015 0.00005 0.00004 -0.00008 0.00004 0.00034 0.00028 -0.00063 0.00024 -0.00032 0.00008 0.00004 -0.00010 0.00031 -0.00013 -0.00006 -0.00008 0.00108 -0.00104 -0.00004 -0.00083 0.00083 -0.00008 -0.00004 -0.00009 -0.00005 0.00001 0.00011 0.00002 0.00011 -0.00116 -0.00136 -0.00132 -0.00116 -0.00137 -0.00132 0.00025 0.00021 0.00015 0.00011 -0.00022 -0.00036 -0.00012 -0.00026 -0.00085 0.00095 -0.00095 0.00086 -0.00012 0.00009 -0.00021 0.00000 0.00017 -0.00004 0.00030 0.00009 2.64433 2.66987 1.87944 2.36468 2.66969 2.68409 2.86958 2.68866 2.68101 2.81047 2.06663 2.66459 2.07108 2.65393 2.06680 2.08586 2.08580 2.09201 1.88408 2.06217 2.10983 2.11106 2.04729 2.10817 2.12773 2.13383 2.09796 2.05140 2.11454 2.08765 2.08100 2.10939 2.04432 2.12948 2.07905 2.12450 2.07963 1.94637 1.94612 1.93786 1.88500 1.87159 1.87344 2.11022 1.94309 2.22987 0.00040 3.14127 -0.00640 3.13512 3.11878 -0.02289 0.00618 -3.13477 -3.11899 0.02324 0.60227 2.71106 -1.48384 -2.55620 -0.44741 1.64088 0.00299 -3.13853 3.14138 -0.00015 3.13919 0.00079 0.00084 -3.13756 -0.00113 3.13967 3.13711 -0.00528 -0.00263 -3.13962 3.13833 0.00134 -3.13946 -0.00235 -0.00095 3.13615 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000441 0.000094 0.003006 0.000805 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.344356e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 2 3 4 4 4 5 5 5 6 7 7 8 9 10 10 10 8 11 18 11 6 7 10 6 8 11 12 9 13 9 14 15 16 17 1.4001 1.4128 0.9947 1.2515 1.4127 1.4203 1.5187 1.423 1.4184 1.4867 1.0936 1.4101 1.0959 1.4043 1.0936 1.1037 1.1036 1.1069 -DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 11 6 6 7 6 6 8 4 4 5 4 4 9 1 1 5 7 7 8 4 4 4 15 15 16 2 2 3 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 18 7 10 10 8 11 11 5 12 12 9 13 13 5 9 9 8 14 14 15 16 17 16 17 17 3 5 5 107.9408 118.1498 120.8844 120.9589 117.2736 120.8046 121.9215 122.2713 120.1955 117.5332 121.1516 119.6177 119.2307 120.8393 117.1144 122.046 119.1067 121.7436 119.1492 111.516 111.5102 111.0139 108.0098 107.2374 107.3447 120.8447 111.3905 127.7646 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 18 18 7 7 10 10 6 6 10 10 6 6 6 7 7 7 8 8 11 11 6 6 11 11 6 6 8 8 4 4 13 13 1 1 5 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 11 11 6 6 6 6 7 7 7 7 10 10 10 10 10 10 6 6 6 6 8 8 8 8 11 11 11 11 9 9 9 9 9 9 9 3 5 5 12 5 12 9 13 9 13 15 16 17 15 16 17 4 12 4 12 1 9 1 9 2 3 2 3 8 14 8 14 7 14 7 0.0704 179.9338 -0.3622 179.6315 178.6976 -1.3087 0.3533 -179.6156 -178.7058 1.3253 34.5739 155.4105 -84.9419 -146.3929 -25.5562 94.0913 0.1572 -179.8366 179.979 -0.0149 179.8749 0.0659 0.0553 -179.7538 -0.0163 179.8354 179.7971 -0.3513 -0.144 -179.892 179.8251 0.077 -179.8873 -0.1326 -0.0715 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.0828032 AuxInfo=1/0/N:10,7,9,6,4,5,8,11,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:18FOO1C3C3C3C3C3C3CC3HHHHHHH/rB:;;;;s4s5;s4;s1s5;s7s8;s4;s2s3s5;s6;s7;s9;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.171266 0.000000 2.713796 2.233915 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-0.15215 -0.15980 -0.30353 0.04951 -0.02562 0.05993 -0.03101 0.04507 0.03660 -0.03975 -0.00162 -0.01667 -0.00914 -0.00096 0.00352 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13093 0.86134 1.02649 0.90412 1.25244 1.30920 1.38462 0.37107 0.40865 0.48682 1.13229 0.85947 0.94673 0.88139 1.13937 1.05873 1.27119 0.36464 0.27710 0.52444 1.13245 0.85920 0.97440 0.83555 1.12229 1.27223 1.01483 0.23070 0.39646 0.35934 1.17436 0.81403 0.75804 0.35534 0.91961 0.91559 0.76655 -0.19245 -0.21926 0.21023 1.17423 0.81395 0.75130 0.42273 0.90538 0.91602 0.83461 -0.04438 -0.10054 0.25586 1.17437 0.81390 0.75197 0.58689 0.91747 0.95847 0.74464 0.04582 0.23641 0.21558 1.17440 0.81403 0.75675 0.53463 0.94355 0.92349 0.74922 0.18719 0.04704 0.23351 1.17441 0.81384 0.78373 0.28246 0.82481 0.87223 0.83334 0.02823 -0.00141 0.17218 1.17431 0.81412 0.75158 0.52369 0.90798 0.95353 0.78767 0.02670 0.17616 0.25279 1.17415 0.81431 0.72394 0.72606 0.90223 0.91874 0.93135 0.18355 0.21267 0.23228 1.17453 0.81386 0.80589 0.18470 0.93552 0.80410 0.74952 0.14221 0.10639 0.16485 0.50963 0.20022 0.51715 0.23807 0.51108 0.22791 0.51137 0.25541 0.51259 0.26077 0.50910 0.25037 0.46971 0.14438 -3.5727 1.7696 0.1666 3.9904 -60.6826 -56.8902 -64.1161 8.6243 -0.0576 -0.1401 -0.1197 3.6728 -3.5531 8.6243 -0.0576 -0.1401 -14.6006 -5.5001 5.4562 8.5815 23.7288 2.7983 10.6295 -2.5056 1.0146 -1.3321 -1411.5186 -671.6921 -70.6847 95.1738 20.7335 60.9379 -6.7611 14.1877 -1.8875 -289.2122 -252.3799 -137.0055 -2.1648 4.9214 -5.2065 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.0828032 AuxInfo=1/0/N:10,7,9,6,4,5,8,11,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:18FOO1C3C3C3C3C3C3CC3HHHHHHH/rB:;;;;s4s5;s4;s1s5;s7s8;s4;s2s3s5;s6;s7;s9;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.315839 0.000000 2.776762 2.318549 0.000000 4.227363 4.143397 4.935696 0.000000 2.451139 2.395574 2.460866 2.483377 0.000000 3.722822 2.732349 3.712543 1.412710 1.422951 0.000000 3.685877 5.014183 5.195793 1.420295 2.842964 2.430268 0.000000 1.400102 3.731074 3.010844 2.827966 1.418368 2.426161 2.426305 0.000000 2.392598 4.861837 4.412842 2.465314 2.469308 2.816520 1.410119 1.404287 0.000000 5.745772 5.050135 6.258458 1.518673 3.872467 2.550425 2.557888 4.346474 3.858176 0.000000 2.922845 1.412842 1.251541 3.839755 1.486748 2.530223 4.329674 2.540124 3.835824 5.078448 0.000000 4.601952 2.313620 3.958868 2.178477 2.158572 1.093597 3.429380 3.409267 3.909925 2.765686 2.707354 0.000000 4.558349 6.079656 6.274316 2.181007 3.938855 3.426533 1.095922 3.416907 2.167667 2.765458 5.425575 4.342089 0.000000 2.591508 5.836826 5.075692 3.464528 3.447900 3.909924 2.192534 2.159673 1.093640 4.748571 4.699130 5.003163 2.520810 0.000000 6.249628 4.837705 6.356203 2.180346 4.135868 2.736656 3.415386 4.866657 4.603077 1.103667 5.128349 2.561681 3.733825 5.559426 0.000000 6.233199 6.028654 7.076458 2.180258 4.640373 3.435500 2.706445 4.865829 4.101669 1.103645 5.944397 3.779936 2.491288 4.818960 1.785864 0.000000 6.217026 5.372005 6.653250 2.176547 4.341463 3.048023 3.119841 4.843624 4.374921 1.106946 5.476264 3.144069 3.255347 5.234327 1.779738 1.780947 0.000000 4.832984 0.994709 2.364406 5.135910 3.247526 3.723812 5.966398 4.480375 5.707765 6.029367 1.962491 3.274961 7.042326 6.629395 5.768791 7.013734 6.323043 0.000000 1.6531743 0.8878653 0.5797613 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= 122 122 122 122 122 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 3240 NPrTT= 16905 LenC2= 3068 LenP2D= 11042. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 6.08D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 122 122 122 122 122 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -558.447467096413 -558.426902700200 0.020564396213 -558.608021457196 -0.181118756997 -558.602273205412 0.005748251785 -558.665245768911 -0.062972563499 -558.677138122622 -0.011892353711 -558.677619912251 -0.000481789629 -558.677712131720 -0.000092219469 -558.677714890445 -0.000002758725 -558.677757149595 -0.000042259149 -558.677756976534 0.000000173060 -558.677757291248 -0.000000314714 -558.677757317955 -0.000000026708 -558.677757321306 -0.000000003350 -558.677757322174 -0.000000000869 -558.677757322199 -0.000000000025 -558.677757322213 -0.000000000014 -558.677757322 17 5.567320287215e+02 -2.481538579664e+03 7.802657715747e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31083450. IVT= 66202 IEndB= 66202 NGot= 939524096 MDV= 909422770 LenX= 909422770 LenY= 909406953 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.40561482e+00 6.96220517e-01 6.55636923e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 9 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.041818265 -0.039144749 -0.001596157 -0.009297160 0.030537140 0.000469039 0.057542742 -0.044529113 -0.001678768 -0.003997146 0.003355885 -0.001448717 0.002906489 0.001913304 0.000440234 -0.001015543 0.006319790 -0.000095919 -0.005652509 -0.000883984 0.000026729 -0.031312911 0.020938379 0.001064503 0.000234994 -0.006176447 0.000400568 -0.010341649 0.008745783 0.000164622 -0.036825922 0.027849761 0.000979421 0.000170169 -0.001796388 -0.000328053 -0.002865092 -0.000527469 -0.000204327 0.002596513 -0.002566539 -0.000190863 0.001694252 0.002890777 -0.000982688 -0.002771523 -0.002956341 -0.000697313 -0.001634187 0.001801315 0.003685134 -0.001249781 -0.005771104 -0.000007443 0.057542742 0.015868847 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -558.687728872625 -558.687777344377 -0.000048471753 -558.687776995622 0.000000348756 -558.687777675601 -0.000000679980 -558.687777727791 -0.000000052190 -558.687777779880 -0.000000052088 -558.687777780068 -0.000000000188 -558.687777780091 -0.000000000023 -558.687777780101 -0.000000000010 -558.687777780 9 5.560808889003e+02 -2.462107114988e+03 7.709633801629e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31082242. IVT= 66202 IEndB= 66202 NGot= 939524096 MDV= 909422770 LenX= 909422770 LenY= 909406953 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 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 -24.280279 -18.811301 -18.767753 -10.044267 -10.007471 -9.947655 -9.936760 -9.932978 -9.930639 -9.928624 -9.906804 -1.111943 -1.017209 -0.936513 -0.808627 -0.727834 -0.714037 -0.635984 -0.616466 -0.576633 -0.531208 -0.492089 -0.466365 -0.449199 -0.415961 -0.414380 -0.413973 -0.403098 -0.387599 -0.384047 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5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13100 0.86129 1.02892 0.91454 1.24609 1.27986 1.38769 0.39904 0.42006 0.49870 1.13236 0.85939 0.95201 0.89443 1.12665 1.04516 1.27203 0.35582 0.28792 0.52430 1.13256 0.85912 0.97923 0.85628 1.11127 1.24652 1.01070 0.25255 0.39978 0.37046 1.17441 0.81405 0.75712 0.38255 0.91045 0.90779 0.75936 -0.17985 -0.20900 0.21123 1.17429 0.81398 0.75087 0.43991 0.89923 0.90462 0.82781 -0.06277 -0.12005 0.25546 1.17439 0.81392 0.75219 0.59834 0.90980 0.95568 0.74166 0.03980 0.23522 0.22170 1.17443 0.81405 0.75680 0.54820 0.93814 0.91679 0.74492 0.18621 0.04079 0.23687 1.17452 0.81384 0.77979 0.34991 0.80923 0.84798 0.82542 0.02602 -0.01024 0.18093 1.17434 0.81413 0.75257 0.53083 0.90019 0.95244 0.78167 0.02183 0.16643 0.25163 1.17419 0.81434 0.72312 0.73347 0.89298 0.91217 0.92926 0.18244 0.20998 0.23124 1.17463 0.81388 0.80453 0.23552 0.91844 0.79033 0.73366 0.13271 0.10401 0.17628 0.51039 0.20190 0.51479 0.24276 0.50886 0.23059 0.50926 0.25757 0.51008 0.26400 0.50646 0.25250 0.47184 0.14130 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 F O O C C C C C C C C H H H H H H H -0.167184 -0.450072 -0.218456 0.471873 0.116662 -0.442704 -0.357199 0.202609 -0.346064 -0.803176 0.115998 0.287711 0.242452 0.260552 0.233169 0.225924 0.241045 0.386861 0.00000 -1.55013707e+00 7.92482954e-01 6.42769624e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9401 2.0143 0.1634 4.4281 -60.6077 -57.6321 -64.5196 8.9375 -0.1135 -0.1181 0.3121 3.2877 -3.5998 8.9375 -0.1135 -0.1181 -19.1384 -4.6274 5.5372 6.1477 25.2404 2.8447 9.9094 -2.2449 1.0086 -1.5494 -1442.1171 -705.1656 -71.4519 100.5695 20.1401 65.6176 -6.5754 14.3818 -1.5636 -299.5838 -258.8326 -142.1666 -1.4670 4.8455 -3.7719 0 -558.6877778 7.277E-9 1.817E-4 0.2320568,2.4442898,-2.6763466,6.644791,-0.0843988,-0.087778 C01 [X(C8H7F1O2)] -1.5501371 0.792483 0.064277 @ -0.000357087 0.000262078 0.000006229 -0.000130803 0.000077654 -0.000058555 -0.000222350 -0.000032074 -0.000077376 -0.000031389 0.000094162 -0.000013199 -0.000417062 0.000238865 -0.000033735 0.000113994 0.000023771 -0.000044637 0.000042579 -0.000137355 0.000024086 0.000471249 -0.000563453 -0.000042690 -0.000095288 0.000102198 0.000030753 0.000141411 -0.000098820 0.000042620 0.000731193 0.000069777 0.000205537 0.000024245 0.000024685 -0.000008463 -0.000037149 -0.000002850 -0.000007535 -0.000019064 -0.000035355 0.000000432 0.000021486 0.000078352 -0.000031000 -0.000053974 -0.000037355 -0.000051461 -0.000045040 0.000013726 0.000059857 -0.000136951 -0.000078005 -0.000000864 147.0828032 AuxInfo=1/0/N:10,7,9,6,4,5,8,11,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:18FOO1C3C3C3C3C3C3CC3HHHHHHH/rB:;;;;s4s5;s4;s1s5;s7s8;s4;s2s3s5;s6;s7;s9;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000242829 EM64L-G09RevD.01 16-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C8H7FO2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 147.0828032 0 1 AuxInfo=1/0/N:10,7,9,6,4,5,8,11,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:18FOO1C3C3C3C3C3C3CC3HHHHHHH/rB:;;;;s4s5;s4;s1s5;s7s8;s4;s2s3s5;s6;s7;s9;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22059.inp" -scrdir="/scratch/" chk=000242829-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 000242829 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000727 0.000180 0.151971 0.040648 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.499916e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 576.3750652120 124 292 124 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.0828032 AuxInfo=1/0/N:10,7,9,6,4,5,8,11,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:18FOO1C3C3C3C3C3C3CC3HHHHHHH/rB:;;;;s4s5;s4;s1s5;s7s8;s4;s2s3s5;s6;s7;s9;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.315839 0.000000 2.776762 2.318549 0.000000 4.227363 4.143397 4.935696 0.000000 2.451139 2.395574 2.460866 2.483377 0.000000 3.722823 2.732349 3.712543 1.412710 1.422951 0.000000 3.685877 5.014184 5.195793 1.420295 2.842964 2.430268 0.000000 1.400102 3.731074 3.010844 2.827966 1.418367 2.426161 2.426305 0.000000 2.392598 4.861838 4.412842 2.465314 2.469308 2.816520 1.410119 1.404287 0.000000 5.745772 5.050136 6.258458 1.518674 3.872467 2.550425 2.557889 4.346475 3.858176 0.000000 2.922844 1.412842 1.251541 3.839754 1.486748 2.530223 4.329674 2.540123 3.835824 5.078448 0.000000 4.601952 2.313620 3.958867 2.178477 2.158571 1.093597 3.429380 3.409267 3.909925 2.765686 2.707354 0.000000 4.558350 6.079656 6.274316 2.181007 3.938854 3.426533 1.095922 3.416908 2.167668 2.765457 5.425574 4.342089 0.000000 2.591509 5.836826 5.075692 3.464528 3.447900 3.909924 2.192534 2.159673 1.093640 4.748572 4.699129 5.003162 2.520810 0.000000 6.249629 4.837706 6.356204 2.180347 4.135868 2.736657 3.415387 4.866658 4.603077 1.103667 5.128349 2.561681 3.733825 5.559427 0.000000 6.233199 6.028655 7.076457 2.180258 4.640373 3.435500 2.706445 4.865829 4.101669 1.103645 5.944397 3.779936 2.491287 4.818960 1.785864 0.000000 6.217025 5.372005 6.653249 2.176547 4.341462 3.048023 3.119841 4.843624 4.374921 1.106946 5.476264 3.144068 3.255346 5.234327 1.779739 1.780948 0.000000 4.832983 0.994709 2.364405 5.135909 3.247526 3.723811 5.966398 4.480375 5.707765 6.029367 1.962491 3.274961 7.042326 6.629395 5.768791 7.013734 6.323043 0.000000 C8H7FO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 147.0828032 AuxInfo=1/0/N:10,7,9,6,4,5,8,11,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1/rA:18FOO1C3C3C3C3C3C3CC3HHHHHHH/rB:;;;;s4s5;s4;s1s5;s7s8;s4;s2s3s5;s6;s7;s9;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;; 1.6531742 0.8878653 0.5797613 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= 3240 NPrTT= 16905 LenC2= 3068 LenP2D= 11042. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 6.08D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 122 122 122 122 122 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -558.462949184337 -558.402936358718 0.060012825619 -558.596295752012 -0.193359393294 -558.536872843252 0.059422908760 -558.664526249107 -0.127653405855 -558.686739443632 -0.022213194524 -558.687566359741 -0.000826916110 -558.687716814116 -0.000150454375 -558.687721915007 -0.000005100891 -558.687722402889 -0.000000487882 -558.687779121733 -0.000056718844 -558.687779247498 -0.000000125765 -558.687779221285 0.000000026213 -558.687779293926 -0.000000072641 -558.687779304267 -0.000000010341 -558.687779304509 -0.000000000242 -558.687779304604 -0.000000000095 -558.687779304602 0.000000000003 -558.687779305 18 5.560808560042e+02 -2.462107086130e+03 7.709633856088e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31082446. IVT= 66406 IEndB= 66406 NGot= 939524096 MDV= 909422566 LenX= 909422566 LenY= 909406749 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= 7750 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523788 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31074680. 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 5.89D-15 1.75D-09 XBig12= 2.86D+02 1.19D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.89D-15 1.75D-09 XBig12= 1.11D+02 2.55D+00. 54 vectors produced by pass 2 Test12= 5.89D-15 1.75D-09 XBig12= 7.52D-01 1.12D-01. 54 vectors produced by pass 3 Test12= 5.89D-15 1.75D-09 XBig12= 2.67D-04 2.66D-03. 39 vectors produced by pass 4 Test12= 5.89D-15 1.75D-09 XBig12= 4.83D-08 2.76D-05. 10 vectors produced by pass 5 Test12= 5.89D-15 1.75D-09 XBig12= 4.62D-12 2.94D-07. 2 vectors produced by pass 6 Test12= 5.89D-15 1.75D-09 XBig12= 6.94D-16 2.48D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 267 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 91.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 128.800 1.412 104.772 0.264 -0.242 42.326 253.444 -10.891 218.309 0.169 -0.288 62.292 (Enter /mnt/data/applications/G09/g09/l716.exe) PT480S 2018-01-16T14:41:15.000+01:00 -24.28028 -18.81130 -18.76775 -10.04427 -10.00747 -9.94765 -9.93676 -9.93298 -9.93064 -9.92862 -9.90680 -1.11195 -1.01721 -0.93651 -0.80863 -0.72783 -0.71404 -0.63598 -0.61647 -0.57663 -0.53121 -0.49209 -0.46637 -0.44920 -0.41596 -0.41438 -0.41397 -0.40310 -0.38760 -0.38405 -0.36796 -0.35347 -0.33770 -0.33266 -0.31901 -0.31616 -0.27752 -0.25321 -0.23271 -0.23040 -0.09842 -0.05343 -0.00848 0.03302 0.04582 0.08766 0.09183 0.10886 0.12865 0.13438 0.14091 0.15071 0.15800 0.16550 0.18288 0.19886 0.22984 0.23043 0.24174 0.25830 0.26628 0.28421 0.28765 0.29353 0.31573 0.33623 0.34209 0.35164 0.36473 0.37214 0.38350 0.39391 0.39449 0.40097 0.42098 0.45051 0.45460 0.46575 0.49046 0.50224 0.53361 0.56632 0.59049 0.61393 0.63249 0.65332 0.67434 0.69336 0.73773 0.78472 0.78958 0.81291 0.82995 0.88063 0.90171 0.91667 0.93996 0.94750 0.95439 1.02810 1.04658 1.06407 1.07311 1.09510 1.12769 1.14794 1.17612 1.25555 1.31414 1.42188 1.57849 1.71739 1.93363 22.23321 22.47103 22.51993 22.56455 22.61067 22.64570 22.67105 22.75799 41.45506 41.54106 52.98732 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 F O O C C C C C C C C H H H H H H H -0.167181 -0.450078 -0.218446 0.471883 0.116685 -0.442740 -0.357201 0.202611 -0.346062 -0.803193 0.115988 0.287720 0.242448 0.260556 0.233175 0.225928 0.241049 0.386858 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 F O O C C C C C C C C -0.167181 -0.063220 -0.218446 0.471883 0.116685 -0.155020 -0.114753 0.202611 -0.085506 -0.103040 0.115988 0.00000 1.57344665e+00 -7.47753716e-01 1.63584751e-02 1.28800066e+02 1.41209008e+00 1.04771581e+02 2.63994589e-01 -2.42058593e-01 4.23256114e+01 -36.1212 -10.8171 -1.9066 -0.0005 0.0005 0.0006 6.9048 34.5126 119.9358 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -35.8219 34.4816 119.9302 156.0255 177.3228 281.1013 333.2859 354.8000 382.1809 423.1103 453.7452 511.6818 523.1032 593.1332 613.5917 686.3330 697.8202 745.8287 764.4950 826.3546 896.2608 922.2339 965.2956 993.3059 1005.4159 1051.8948 1113.8191 1143.2973 1202.5227 1230.7719 1265.2627 1314.1264 1383.6839 1393.0403 1402.0595 1473.0278 1475.5448 1489.9599 1593.6464 1615.8376 1654.4925 2981.9265 3064.2139 3092.2931 3138.6003 3170.2217 3177.9442 3530.7381 1.0188 11.5783 4.9648 4.1933 5.9989 5.3415 4.6288 4.6545 10.5391 3.1335 6.5679 4.6609 2.8551 1.2615 5.2006 4.0418 5.7726 5.8251 4.8718 1.3900 4.7305 1.3910 1.3589 3.5867 1.5196 1.5566 2.0796 1.3253 2.5787 2.5245 1.4852 2.6264 6.8562 3.5716 1.2494 1.1133 1.0753 2.8569 7.0251 7.0006 8.8139 1.0388 1.0953 1.0999 1.0902 1.0921 1.0956 1.0642 0.0008 0.0081 0.0421 0.0601 0.1111 0.2487 0.3029 0.3452 0.9070 0.3305 0.7967 0.7190 0.4603 0.2615 1.1536 1.1218 1.6562 1.9091 1.6776 0.5593 2.2389 0.6970 0.7460 2.0850 0.9050 1.0148 1.5201 1.0206 2.1970 2.2531 1.4008 2.6723 7.7341 4.0836 1.4470 1.4232 1.3793 3.7368 10.5121 10.7692 14.2150 5.4422 6.0591 6.1969 6.3277 6.4669 6.5194 7.8162 0.7018 0.4978 0.5624 1.4095 0.5700 0.1258 0.7416 1.4622 3.3754 10.2922 6.1458 26.4221 1.8104 149.8996 27.5757 19.8607 2.1251 21.0637 9.8972 49.4039 16.6072 1.8981 3.2501 229.9622 4.3774 17.5045 67.7018 66.6890 30.9074 3.0345 3.8473 71.6330 4.4007 1.2527 14.3878 19.1604 14.5048 80.5720 38.0336 19.4868 314.9674 27.0913 19.3554 15.2137 11.1440 1.1551 3.3153 44.9143 9 8 8 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.18 -0.25 0.49 -0.14 -0.18 -0.51 0.35 0.48 0.06 0.00 0.00 -0.02 0.00 0.00 0.20 0.00 0.00 0.51 0.00 0.00 -0.60 0.00 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.08 0.00 0.00 0.09 0.00 0.00 -0.16 0.00 0.00 -0.08 0.00 0.00 -0.10 0.00 0.00 0.00 0.00 0.00 0.16 -0.04 0.00 -0.15 -0.03 0.00 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