Gaussian 09 GINC-KIMIK2074 CBGUSER 000255391 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 137.07140320000002 0 1 AuxInfo=1/0/N:10,6,7,9,8,1,5,4,3,2/CRV:2.3,3.3,4.3,5.3,8.2,10.1/rA:16FO1NN2NC3C3C3C3CHHHHHH/rB:;;;;s3;s1s6;s2s3s4;s4s5s7;s3;s6;s10;s10;s10;s5;s5;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5490.inp" -scrdir="/scratch/" chk=000255391.chk nprocshared=4 mem=3GB #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 000255391 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 19 16 14 14 14 12 12 12 12 12 1 1 1 1 1 1 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 2 2 2 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 3 3 3 4 4 5 5 5 6 6 7 10 10 10 7 8 6 8 10 8 9 9 15 16 7 11 9 12 13 14 1.3349 1.2087 1.3766 1.4895 1.4805 1.3863 1.3561 1.3734 1.0114 1.0035 1.3764 1.0988 1.4489 1.1129 1.1018 1.1018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 8 9 9 15 3 3 7 1 1 6 2 2 3 4 4 5 3 3 3 12 12 13 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 8 10 10 9 15 16 16 7 11 11 6 9 9 3 4 4 5 7 7 12 13 14 13 14 14 121.5416 119.4103 119.0481 122.1115 119.7832 122.0561 118.1607 119.0207 119.2951 121.6842 119.1683 120.3459 120.4857 116.6275 126.7969 116.5756 117.0286 120.2648 122.7065 109.1725 111.3899 111.3968 107.5736 107.5795 109.5778 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 10 10 6 6 10 10 6 6 6 8 8 8 9 9 8 8 15 15 16 16 3 3 11 11 1 1 6 6 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 6 6 6 6 8 8 8 8 10 10 10 10 10 10 8 8 9 9 9 9 9 9 7 7 7 7 9 9 9 9 7 11 7 11 2 4 2 4 12 13 14 12 13 14 2 3 5 7 4 7 4 7 1 9 1 9 4 5 4 5 -0.0004 -179.9997 -179.992 0.0087 -179.996 -0.0018 -0.0044 179.9898 -179.8836 61.4638 -61.2193 0.1246 -118.528 118.7889 179.9964 0.0028 179.9863 -0.0016 0.015 -179.9974 179.9878 -0.0246 -179.9953 0.0017 0.0039 -179.9991 179.9963 0.0091 -0.0008 -179.988 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 81 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 13758 LenC2= 2517 LenP2D= 9266. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 2.17D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00626 0.01025 0.01079 0.01735 0.01879 0.01956 0.02042 0.02044 0.02156 0.02221 0.06133 0.07187 0.07777 0.12705 0.14517 0.16001 0.16032 0.16113 0.16153 0.17208 0.22085 0.24101 0.25000 0.25134 0.25767 0.28615 0.32050 0.32868 0.33486 0.33513 0.33967 0.34749 0.37565 0.38079 0.44735 0.46015 0.46985 0.48116 0.50155 0.52547 0.55608 0.89064 RFO step: Lambda=-1.17525004D-06. 1 2 0.00055972 0.00000028 0.00000042 0.00000037 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 A25 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 2.67494 2.38342 2.60607 2.78511 2.79333 2.62983 2.54307 2.59148 1.92452 1.92211 2.59766 2.06621 2.72606 2.08036 2.08667 2.08665 2.11333 2.10425 2.06560 2.13073 2.06019 2.11278 2.11022 2.09238 2.06750 2.12331 2.11130 2.08676 2.08513 2.07114 2.17694 2.03511 2.08147 2.10969 2.09202 1.86189 1.93384 1.93380 1.90926 1.90943 1.91476 -0.00014 3.14145 -3.14154 0.00005 3.14097 0.00040 -0.00081 -3.14139 -3.14054 1.06594 -1.06365 0.00125 -2.07546 2.07813 -3.14093 -0.00043 -3.14138 0.00021 -0.00002 3.14158 3.14157 -0.00002 -3.14159 -0.00010 0.00001 3.14150 3.14156 -0.00003 0.00008 -3.14152 -0.00038 -0.00037 -0.00003 0.00003 -0.00005 0.00029 -0.00012 0.00000 0.00010 0.00014 0.00005 -0.00001 0.00006 -0.00003 0.00001 0.00001 0.00006 -0.00016 0.00010 -0.00008 -0.00003 0.00011 -0.00008 0.00008 -0.00007 -0.00001 0.00010 0.00007 -0.00017 0.00021 -0.00012 -0.00009 -0.00010 0.00020 -0.00010 0.00003 -0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00004 -0.00002 0.00004 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00004 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00077 -0.00045 -0.00019 0.00058 -0.00017 0.00009 -0.00002 -0.00005 0.00010 0.00016 0.00025 0.00000 -0.00007 -0.00005 0.00005 0.00005 0.00006 0.00008 -0.00014 0.00004 -0.00017 0.00043 -0.00026 0.00033 -0.00008 -0.00025 0.00026 0.00028 -0.00054 -0.00031 0.00066 -0.00036 -0.00040 0.00046 -0.00006 -0.00002 0.00021 0.00020 -0.00024 -0.00025 0.00007 0.00010 0.00009 0.00006 0.00004 0.00057 -0.00030 0.00062 -0.00025 0.00005 0.00023 -0.00015 0.00000 0.00019 -0.00019 -0.00061 0.00032 -0.00013 -0.00016 -0.00001 0.00002 -0.00001 0.00002 0.00000 0.00007 0.00001 0.00009 0.00002 -0.00001 -0.00006 -0.00008 -0.00046 -0.00029 0.00013 -0.00038 0.00004 0.00054 -0.00012 0.00003 0.00007 0.00007 -0.00012 -0.00001 0.00026 0.00003 -0.00004 -0.00004 0.00025 -0.00085 0.00060 -0.00032 0.00010 0.00038 -0.00048 -0.00007 -0.00021 0.00028 0.00005 0.00010 -0.00015 0.00103 -0.00102 -0.00001 -0.00016 0.00031 -0.00015 0.00033 -0.00017 -0.00017 -0.00006 -0.00008 0.00015 0.00000 0.00003 -0.00002 0.00000 0.00006 -0.00005 0.00009 -0.00002 -0.00012 -0.00015 -0.00011 -0.00014 -0.00017 -0.00013 -0.00007 0.00005 -0.00008 -0.00001 0.00004 -0.00004 0.00005 -0.00002 0.00003 0.00004 0.00001 0.00001 -0.00003 0.00004 -0.00004 0.00004 -0.00123 -0.00074 -0.00007 0.00020 -0.00014 0.00063 -0.00014 -0.00002 0.00017 0.00023 0.00013 0.00000 0.00018 -0.00002 0.00000 0.00001 0.00031 -0.00078 0.00047 -0.00027 -0.00007 0.00080 -0.00074 0.00026 -0.00029 0.00003 0.00031 0.00038 -0.00069 0.00072 -0.00035 -0.00037 -0.00056 0.00076 -0.00021 0.00031 0.00004 0.00004 -0.00030 -0.00032 0.00022 0.00011 0.00012 0.00004 0.00005 0.00064 -0.00034 0.00070 -0.00028 -0.00007 0.00008 -0.00025 -0.00014 0.00001 -0.00032 -0.00068 0.00037 -0.00021 -0.00016 0.00003 -0.00001 0.00004 0.00000 0.00003 0.00012 0.00002 0.00011 -0.00001 0.00004 -0.00010 -0.00005 2.67370 2.38269 2.60601 2.78531 2.79320 2.63046 2.54293 2.59145 1.92469 1.92234 2.59778 2.06620 2.72625 2.08034 2.08668 2.08666 2.11364 2.10348 2.06607 2.13046 2.06012 2.11358 2.10949 2.09264 2.06721 2.12334 2.11161 2.08714 2.08444 2.07186 2.17659 2.03474 2.08092 2.11045 2.09182 1.86220 1.93388 1.93384 1.90896 1.90910 1.91498 -0.00003 3.14156 -3.14150 0.00010 -3.14158 0.00005 -0.00011 3.14152 -3.14060 1.06603 -1.06390 0.00111 -2.07545 2.07781 3.14157 -0.00006 -3.14159 0.00004 0.00002 3.14157 -3.14157 -0.00002 -3.14156 0.00002 0.00003 -3.14158 3.14155 0.00000 -0.00002 -3.14157 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000383 0.000097 0.001923 0.000560 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.065899e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 3 3 3 4 4 5 5 5 6 6 7 10 10 10 7 8 6 8 10 8 9 9 15 16 7 11 9 12 13 14 1.4155 1.2613 1.3791 1.4738 1.4782 1.3916 1.3457 1.3714 1.0184 1.0171 1.3746 1.0934 1.4426 1.1009 1.1042 1.1042 -DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 A25 6 6 8 8 9 9 15 3 3 7 1 1 6 2 2 3 4 4 5 3 3 3 12 12 13 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 8 10 10 9 15 16 16 7 11 11 6 9 9 3 4 4 5 7 7 12 13 14 13 14 14 121.0849 120.5648 118.3503 122.082 118.04 121.0531 120.9068 119.8847 118.4588 121.6565 120.9684 119.5625 119.4691 118.6676 124.7294 116.603 119.2596 120.8763 119.8641 106.6785 110.8008 110.7986 109.3926 109.402 109.7075 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 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 8 8 10 10 6 6 10 10 6 6 6 8 8 8 9 9 8 8 15 15 16 16 3 3 11 11 1 1 6 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 6 6 6 6 8 8 8 8 10 10 10 10 10 10 8 8 9 9 9 9 9 9 7 7 7 7 9 9 9 7 11 7 11 2 4 2 4 12 13 14 12 13 14 2 3 5 7 4 7 4 7 1 9 1 9 4 5 4 -0.0079 179.9917 -179.9968 0.0029 -180.0355 0.0227 -0.0464 180.0118 -179.9394 61.0741 -60.9428 0.0714 -118.915 119.0681 180.0377 -0.0244 -179.9879 0.0118 -0.0009 179.9994 -180.0012 -0.0009 -179.9997 -0.0057 0.0007 -180.0054 179.9984 -0.002 0.0043 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 137.07140320000002 AuxInfo=1/0/N:10,6,7,9,8,1,5,4,3,2/CRV:2.3,3.3,4.3,5.3,8.2,10.1/rA:16FO1NN2NC3C3C3C3CHHHHHH/rB:;;;;s3;s1s6;s2s3s4;s4s5s7;s3;s6;s10;s10;s10;s5;s5;/rC:;;;;;;;;;;;;;;;; 0.000000 5.362792 0.000000 3.588314 2.300719 0.000000 3.643561 2.321641 2.447092 0.000000 2.865413 4.648864 4.152791 2.327645 0.000000 2.338191 3.556597 1.376649 2.830678 3.719076 0.000000 1.334876 4.027939 2.372323 2.432880 2.477098 1.376358 0.000000 4.158896 1.208650 1.489532 1.386326 3.623739 2.501847 2.824325 0.000000 2.415687 3.534803 2.779634 1.356095 1.373393 2.452985 1.448912 2.399912 0.000000 4.805712 2.758394 1.480522 3.797747 5.632809 2.467555 3.727861 2.559722 4.259902 0.000000 2.614265 4.438965 2.140758 3.929382 4.636227 1.098802 2.165734 3.495398 3.463613 2.662042 0.000000 5.686800 2.263609 2.124303 3.958896 6.067783 3.380066 4.496592 2.581473 4.729150 1.112880 3.738877 0.000000 5.037143 3.507199 2.143784 4.442766 6.131199 2.803662 4.096785 3.288363 4.779724 1.101811 2.734844 1.786878 0.000000 5.035483 3.509861 2.143849 4.444077 6.131469 2.802111 4.095845 3.290039 4.780013 1.101783 2.731827 1.786923 1.800409 0.000000 3.875742 4.745345 4.725456 2.513793 1.011351 4.522092 3.386092 3.899292 2.070969 6.179028 5.507194 6.458788 6.730245 6.731059 0.000000 2.602356 5.558624 4.773110 3.255592 1.003462 4.076422 2.714043 4.471266 2.087115 6.241435 4.835492 6.796857 6.668435 6.668266 1.728490 0.000000 2.2666982 1.1191764 0.7528871 -10.01775 -10.01158 -10.00098 -9.97539 -9.93795 -1.16098 -0.98060 -0.90535 -0.88027 -0.81552 -0.72771 -0.65939 -0.61515 -0.59203 -0.53890 -0.51535 -0.49291 -0.47095 -0.44451 -0.43802 -0.42011 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0.01358 0.10988 0.11207 -0.06215 -0.02241 -0.19886 -0.00006 -0.09504 -0.00311 -0.00001 0.00007 0.01742 -0.02989 -0.01339 -0.00003 0.00000 0.00002 -0.00971 -0.02639 -0.00001 0.00001 0.00002 -0.04383 -0.09753 -0.00004 -0.06849 -0.06695 0.00371 -0.08341 0.00363 0.00040 -0.01163 0.05515 -0.00012 0.02223 -0.00937 0.05130 0.06619 -0.00001 -0.08202 0.01394 0.00729 0.13383 -0.02700 -0.00004 -0.00569 0.01447 0.12893 -0.00099 -0.04498 0.09735 -0.18333 0.00011 -0.07330 0.04482 -0.04020 0.00106 -0.14906 -0.02768 0.00012 0.18150 0.08629 0.00448 0.00049 0.25949 -0.56956 -0.26915 0.19473 0.02971 -0.00020 -0.07719 0.57055 -0.23952 -0.03445 -0.00117 0.50894 0.54203 0.56006 -0.13696 0.18844 -0.26206 0.01538 -0.53464 0.01337 0.05329 0.00719 0.01298 0.00360 0.00035 -0.00621 -0.00609 -0.00453 0.01271 0.00173 0.00232 -0.00027 0.00006 -0.00010 0.00037 0.00030 -0.00011 -0.00057 0.00026 0.00085 0.00003 0.01224 0.00079 -0.00399 0.00088 -0.01461 0.00338 -0.01404 -0.00356 0.03680 0.04355 -0.05359 -0.01251 -0.12503 -0.00004 -0.06095 -0.01551 -0.00005 0.00002 0.00570 -0.06678 0.00693 0.00000 0.00001 -0.00001 -0.00001 -0.04619 -0.00001 -0.00001 0.00015 -0.49967 -0.90613 -0.00039 -0.68042 -1.16930 -0.02561 -1.08652 -0.36404 0.02052 -0.55284 0.19457 -0.00174 0.93896 0.10843 0.17814 0.16560 -0.00041 -0.45570 0.36584 0.01906 0.35759 0.16372 0.00008 0.31588 0.19022 0.46143 -0.00404 -0.15010 -0.09589 -0.62211 -0.00012 0.08139 -0.08661 0.16191 0.00371 -0.50872 -0.14982 -0.00122 -0.15837 -1.83416 0.43295 0.00020 0.00899 1.11408 1.21377 -0.24104 0.04332 0.00018 0.12754 -1.61167 0.69442 0.17374 -0.00111 0.57366 -0.27630 0.30285 0.27492 -0.01310 0.53503 -0.04995 0.63909 -0.03092 0.19513 -0.00665 0.00962 0.03396 -0.01804 0.01500 -0.02169 -0.00180 -0.00527 -0.00133 0.01960 1 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.13091 0.86138 1.02305 0.90554 1.20836 1.33113 1.40998 0.36420 0.43641 0.49468 1.13241 0.85928 0.97053 0.82599 1.11656 1.25089 1.05605 0.24018 0.38204 0.37737 1.15928 0.83101 0.83298 0.70240 0.95705 0.97163 1.12721 0.07386 0.10917 0.41825 1.15965 0.83045 0.87776 0.72108 0.89304 1.13051 0.93710 -0.13678 0.33370 0.32110 1.15905 0.83134 0.82116 0.73342 0.97358 0.99477 1.19385 0.16437 0.21451 0.52966 1.17434 0.81422 0.76119 0.47494 0.87311 0.94333 0.79427 0.00940 0.11901 0.22719 1.17422 0.81418 0.76575 0.26490 0.78298 0.85915 0.94250 0.01642 -0.01523 0.21355 1.17445 0.81434 0.79130 0.20217 0.90385 0.81810 0.79955 0.07820 0.19665 0.17146 1.17443 0.81423 0.77885 0.26354 0.86871 0.90086 0.77818 -0.04029 0.14525 0.19503 1.17423 0.81441 0.73309 0.71019 0.80795 0.93179 0.95384 0.11588 0.18977 0.19785 0.50579 0.22415 0.49607 0.21401 0.51116 0.25178 0.51118 0.25187 0.48712 0.16714 0.49620 0.17319 -2.9531 3.7601 0.0005 4.7811 -51.1919 -57.3195 -58.1905 16.7716 -0.0004 -0.0026 4.3754 -1.7522 -2.6232 16.7716 -0.0004 -0.0026 -41.9514 9.5588 0.0867 -15.5384 -3.6566 0.0253 1.0623 0.3145 0.0222 -0.0055 -969.6822 -547.2090 -61.7096 77.8056 -0.0103 25.9499 -0.0341 0.0139 -0.0001 -266.7232 -196.5430 -108.6406 -0.0001 -0.0015 -15.5027 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 137.07140320000002 AuxInfo=1/0/N:10,6,7,9,8,1,5,4,3,2/CRV:2.3,3.3,4.3,5.3,8.2,10.1/rA:16FO1NN2NC3C3C3C3CHHHHHH/rB:;;;;s3;s1s6;s2s3s4;s4s5s7;s3;s6;s10;s10;s10;s5;s5;/rC:;;;;;;;;;;;;;;;; 0.000000 5.500329 0.000000 3.686487 2.355075 0.000000 3.702962 2.351028 2.438390 0.000000 2.824116 4.695095 4.143336 2.344272 0.000000 2.428114 3.608690 1.379075 2.809744 3.680013 0.000000 1.415515 4.085095 2.383384 2.425803 2.435519 1.374620 0.000000 4.240416 1.261252 1.473817 1.391647 3.637846 2.484508 2.825806 0.000000 2.469739 3.566331 2.772087 1.345733 1.371350 2.433449 1.442571 2.395219 0.000000 4.909959 2.787574 1.478169 3.783122 5.621056 2.481944 3.741961 2.534982 4.249711 0.000000 2.691755 4.481697 2.129419 3.902919 4.589045 1.093389 2.159329 3.467691 3.441959 2.670009 0.000000 5.748595 2.226626 2.081101 3.890127 6.009052 3.354652 4.464311 2.505741 4.664797 1.100879 3.720778 0.000000 5.130685 3.537227 2.136248 4.425290 6.110782 2.811203 4.103565 3.263174 4.764913 1.104220 2.737593 1.799583 0.000000 5.129709 3.538356 2.136213 4.425833 6.110780 2.810291 4.102964 3.264101 4.764918 1.104209 2.735923 1.799679 1.805800 0.000000 3.842420 4.778541 4.716494 2.522895 1.018411 4.486490 3.349438 3.912926 2.056894 6.167623 5.465072 6.397607 6.712198 6.712460 0.000000 2.478579 5.603319 4.741067 3.271919 1.017139 4.006070 2.641765 4.474566 2.086671 6.205315 4.749659 6.721378 6.619317 6.619052 1.770836 0.000000 2.2867787 1.0889268 0.7412190 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 110 110 110 110 110 MxSgAt= 16 MxSgA2= 16. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 13758 LenC2= 2517 LenP2D= 9257. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 2.20D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 110 110 110 110 110 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -532.623056613031 -531.958773403255 0.664283209777 -532.509992814845 -0.551219411590 -532.802377462001 -0.292384647156 -532.807517104607 -0.005139642606 -532.820066870162 -0.012549765555 -532.821999039778 -0.001932169615 -532.822258949197 -0.000259909420 -532.822319349292 -0.000060400094 -532.822320388910 -0.000001039618 -532.822321374399 -0.000000985490 -532.822400147701 -0.000078773301 -532.822400225896 -0.000000078196 -532.822400221450 0.000000004446 -532.822400272268 -0.000000050818 -532.822400275385 -0.000000003117 -532.822400275466 -0.000000000081 -532.822400275478 -0.000000000012 -532.822400275477 0.000000000001 -532.822400275 19 5.308190436152e+02 -2.300020348415e+03 7.110342599225e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21034189. IVT= 57558 IEndB= 57558 NGot= 402653184 MDV= 382570671 LenX= 382570671 LenY= 382557686 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.16185031e+00 1.47933027e+00 2.15226878e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 9 8 7 7 7 6 6 6 6 6 1 1 1 1 1 1 -0.055558348 0.030787167 0.000000013 0.063057677 -0.042419921 -0.000004903 0.001592341 0.007764177 -0.000019547 -0.009038219 0.002378212 -0.000002884 0.002759320 0.006911189 0.000012991 0.004598175 -0.007510515 0.000000945 0.036987133 -0.029124655 0.000004416 -0.050777159 0.041133123 0.000016592 0.016160667 -0.006869996 -0.000020990 0.008274760 -0.007204531 -0.000001300 -0.000513620 -0.003615595 -0.000000117 -0.008991912 0.001791378 0.000018331 -0.001836740 0.001572347 0.001616339 -0.001858614 0.001580143 -0.001617827 0.005749833 -0.005942330 -0.000002384 -0.010605294 0.008769808 0.000000325 0.063057677 0.019028960 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -532.832355556395 -532.832408736061 -0.000053179666 -532.832407630451 0.000001105610 -532.832409307253 -0.000001676803 -532.832409374838 -0.000000067585 -532.832409395570 -0.000000020732 -532.832409397176 -0.000000001606 -532.832409397224 -0.000000000048 -532.832409397232 -0.000000000008 -532.832409397232 0.000000000000 -532.832409397 10 5.304933190623e+02 -2.292924026574e+03 7.076617695772e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21034045. IVT= 57558 IEndB= 57558 NGot= 402653184 MDV= 382570671 LenX= 382570671 LenY= 382557686 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.13099 0.86133 1.02585 0.91774 1.17119 1.33182 1.41042 0.38658 0.45838 0.50696 1.13252 0.85919 0.97401 0.85269 1.09537 1.23127 1.05377 0.26684 0.39282 0.39322 1.15927 0.83103 0.83276 0.69582 0.96122 0.97111 1.12893 0.07592 0.10178 0.41716 1.15964 0.83045 0.87834 0.71861 0.89425 1.13276 0.93521 -0.14424 0.33038 0.31568 1.15906 0.83134 0.82072 0.74269 0.96935 0.99414 1.18951 0.16814 0.21682 0.52563 1.17433 0.81422 0.76168 0.46579 0.87047 0.94993 0.79163 0.00713 0.11849 0.22271 1.17432 0.81415 0.76306 0.31543 0.75812 0.85376 0.93436 0.01143 -0.01402 0.21970 1.17450 0.81437 0.79037 0.21437 0.89009 0.81120 0.79077 0.07415 0.19509 0.18153 1.17441 0.81422 0.78049 0.24944 0.87549 0.90256 0.77890 -0.04536 0.14433 0.19283 1.17423 0.81438 0.73505 0.71109 0.80155 0.93973 0.95411 0.10729 0.18376 0.19703 0.50767 0.21814 0.49922 0.20749 0.51000 0.25335 0.51001 0.25341 0.48411 0.17122 0.48750 0.17274 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 F O N N N C C C C C H H H H H H -0.201268 -0.251703 -0.174990 -0.051087 -0.617399 -0.176404 0.169686 0.063561 0.132675 -0.618219 0.274189 0.293295 0.236645 0.236586 0.344671 0.339762 0.00000 -1.13738848e+00 1.52772614e+00 6.29533004e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8910 3.8831 0.0016 4.8411 -52.8297 -57.7060 -58.2949 17.5917 0.0057 -0.0043 3.4472 -1.4292 -2.0180 17.5917 0.0057 -0.0043 -42.4263 11.2146 0.0845 -15.7197 -2.3424 0.0299 0.8849 0.6590 0.0272 -0.0129 -1009.5820 -545.0961 -61.8124 86.4461 0.0620 35.1403 -0.0579 0.0343 -0.0372 -275.2301 -200.7966 -107.9494 -0.0168 0.0267 -12.3628 0 -532.8324094 5.116E-9 1.99E-4 2.5628756,-1.0625453,-1.5003303,13.0789643,0.0042626,-0.0031704 C01 [X(C5H6F1N3O1)] -1.1373885 1.5277261 0.0006295 @ 0.000320519 -0.000211583 -0.000000656 -0.000385685 0.000064883 0.000057667 -0.000058816 -0.000024976 0.000034130 -0.000411677 -0.000224512 0.000038017 0.000172483 0.000155743 -0.000003586 0.000125364 -0.000071671 0.000007554 -0.000628764 0.000360930 -0.000003435 0.000728771 0.000068900 -0.000143996 0.000394055 -0.000057477 0.000016215 -0.000096488 0.000057651 0.000006249 0.000022534 -0.000012219 -0.000000492 -0.000004214 0.000043392 -0.000004050 0.000000963 -0.000007882 0.000017066 0.000003463 -0.000013278 -0.000018902 -0.000017762 -0.000101852 0.000000914 -0.000164745 -0.000026050 -0.000002696 137.07140320000002 AuxInfo=1/0/N:10,6,7,9,8,1,5,4,3,2/CRV:2.3,3.3,4.3,5.3,8.2,10.1/rA:16FO1NN2NC3C3C3C3CHHHHHH/rB:;;;;s3;s1s6;s2s3s4;s4s5s7;s3;s6;s10;s10;s10;s5;s5;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000255391 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C5H6FN3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 137.07140320000002 0 1 AuxInfo=1/0/N:10,6,7,9,8,1,5,4,3,2/CRV:2.3,3.3,4.3,5.3,8.2,10.1/rA:16FO1NN2NC3C3C3C3CHHHHHH/rB:;;;;s3;s1s6;s2s3s4;s4s5s7;s3;s6;s10;s10;s10;s5;s5;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2633.inp" -scrdir="/scratch/" chk=000255391-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 000255391 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 19 16 14 14 14 12 12 12 12 12 1 1 1 1 1 1 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 2 2 2 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000706 0.000196 0.002084 0.000893 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -1.421597e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 521.9365084848 112 264 112 37 37 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 0 137.07140320000002 AuxInfo=1/0/N:10,6,7,9,8,1,5,4,3,2/CRV:2.3,3.3,4.3,5.3,8.2,10.1/rA:16FO1NN2NC3C3C3C3CHHHHHH/rB:;;;;s3;s1s6;s2s3s4;s4s5s7;s3;s6;s10;s10;s10;s5;s5;/rC:;;;;;;;;;;;;;;;; 0.000000 5.500330 0.000000 3.686487 2.355075 0.000000 3.702962 2.351028 2.438390 0.000000 2.824116 4.695095 4.143336 2.344272 0.000000 2.428115 3.608691 1.379075 2.809744 3.680013 0.000000 1.415515 4.085095 2.383384 2.425803 2.435519 1.374620 0.000000 4.240415 1.261252 1.473817 1.391646 3.637846 2.484508 2.825806 0.000000 2.469739 3.566331 2.772087 1.345733 1.371350 2.433450 1.442572 2.395219 0.000000 4.909960 2.787574 1.478169 3.783122 5.621057 2.481944 3.741962 2.534983 4.249712 0.000000 2.691755 4.481697 2.129419 3.902919 4.589045 1.093389 2.159329 3.467691 3.441959 2.670009 0.000000 5.748595 2.226627 2.081101 3.890127 6.009052 3.354652 4.464311 2.505741 4.664798 1.100879 3.720778 0.000000 5.130685 3.537228 2.136247 4.425289 6.110782 2.811203 4.103565 3.263174 4.764914 1.104220 2.737592 1.799583 0.000000 5.129709 3.538356 2.136213 4.425832 6.110780 2.810290 4.102964 3.264101 4.764918 1.104209 2.735923 1.799679 1.805799 0.000000 3.842420 4.778541 4.716495 2.522896 1.018411 4.486490 3.349438 3.912926 2.056894 6.167624 5.465072 6.397607 6.712198 6.712459 0.000000 2.478579 5.603319 4.741067 3.271920 1.017138 4.006071 2.641765 4.474566 2.086670 6.205315 4.749660 6.721378 6.619316 6.619052 1.770836 0.000000 C5H6FN3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 137.07140320000002 AuxInfo=1/0/N:10,6,7,9,8,1,5,4,3,2/CRV:2.3,3.3,4.3,5.3,8.2,10.1/rA:16FO1NN2NC3C3C3C3CHHHHHH/rB:;;;;s3;s1s6;s2s3s4;s4s5s7;s3;s6;s10;s10;s10;s5;s5;/rC:;;;;;;;;;;;;;;;; 2.2867785 1.0889266 0.7412190 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 13758 LenC2= 2517 LenP2D= 9257. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 2.20D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 110 110 110 110 110 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -532.628068355860 -531.889068386797 0.738999969063 -532.499129260964 -0.610060874167 -532.808888687490 -0.309759426526 -532.815828908809 -0.006940221319 -532.829962854691 -0.014133945882 -532.831934303264 -0.001971448573 -532.832220122147 -0.000285818883 -532.832287897959 -0.000067775812 -532.832290430801 -0.000002532843 -532.832292039851 -0.000001609049 -532.832382150608 -0.000090110757 -532.832382235417 -0.000000084809 -532.832382216083 0.000000019334 -532.832382266675 -0.000000050592 -532.832382270743 -0.000000004067 -532.832382270860 -0.000000000118 -532.832382270941 -0.000000000080 -532.832382270946 -0.000000000005 -532.832382271 19 5.304934486957e+02 -2.292924153600e+03 7.076618141485e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=21034229. IVT= 57742 IEndB= 57742 NGot= 939524096 MDV= 919441399 LenX= 919441399 LenY= 919428414 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523820 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=21026124. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 5.44D-15 1.96D-09 XBig12= 3.31D+02 1.14D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 5.44D-15 1.96D-09 XBig12= 1.13D+02 1.69D+00. 48 vectors produced by pass 2 Test12= 5.44D-15 1.96D-09 XBig12= 5.16D-01 1.22D-01. 48 vectors produced by pass 3 Test12= 5.44D-15 1.96D-09 XBig12= 5.09D-04 2.83D-03. 39 vectors produced by pass 4 Test12= 5.44D-15 1.96D-09 XBig12= 1.26D-07 4.92D-05. 8 vectors produced by pass 5 Test12= 5.44D-15 1.96D-09 XBig12= 1.13D-11 4.77D-07. 2 vectors produced by pass 6 Test12= 5.44D-15 1.96D-09 XBig12= 2.97D-15 1.52D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 241 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 80.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 119.128 5.802 84.755 -0.002 0.009 37.635 265.538 -4.300 169.130 -0.018 0.027 55.045 (Enter /mnt/data/applications/G09/g09/l716.exe) PT359.100S 2018-02-13T10:21:57.000+01:00 -24.30084 -18.72862 -14.07191 -14.03958 -13.99892 -10.02328 -10.01481 -10.00471 -9.98339 -9.94081 -1.12584 -0.96315 -0.90408 -0.88475 -0.81990 -0.73621 -0.66429 -0.61993 -0.59388 -0.54067 -0.51007 -0.48820 -0.47490 -0.44131 -0.43805 -0.41838 -0.41029 -0.37657 -0.37424 -0.35755 -0.34433 -0.33445 -0.30477 -0.22814 -0.22548 -0.21205 -0.20326 -0.08344 -0.03110 0.00395 0.05645 0.06803 0.08072 0.08986 0.09610 0.10461 0.12716 0.16787 0.16795 0.19479 0.20199 0.21136 0.23638 0.24173 0.25556 0.26231 0.26371 0.29123 0.31538 0.31645 0.32736 0.35401 0.35846 0.36955 0.38823 0.40322 0.40374 0.41813 0.43886 0.49995 0.51394 0.52489 0.53355 0.58359 0.59774 0.61695 0.67147 0.69198 0.74304 0.78303 0.79598 0.82007 0.85074 0.85953 0.88546 0.89865 0.90012 0.91705 0.94407 0.97441 0.99540 1.05081 1.07754 1.09796 1.12619 1.16353 1.20701 1.34381 1.38507 1.46297 1.66508 1.91142 22.26468 22.40894 22.52435 22.53950 22.63101 31.44132 31.44797 31.53609 41.55495 52.96239 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 F O N N N C C C C C H H H H H H -0.201274 -0.251676 -0.174906 -0.051099 -0.617456 -0.176443 0.169694 0.063454 0.132756 -0.618229 0.274200 0.293303 0.236643 0.236584 0.344681 0.339769 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 F O N N N C C C C C -0.201274 -0.251676 -0.174906 -0.051099 0.066994 0.097757 0.169694 0.063454 0.132756 0.148301 0.00000 -1.05476976e+00 1.58593330e+00 6.29994226e-04 1.19127960e+02 5.80202764e+00 8.47550051e+01 -1.92133077e-03 8.93815962e-03 3.76349046e+01 -13.3784 -10.8346 -0.0011 -0.0004 0.0003 5.6906 78.0719 99.1405 167.5855 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 78.0700 99.0788 167.5781 232.7437 257.4972 311.6245 324.5433 376.2040 405.5443 433.5409 500.3415 500.6424 574.2534 598.7865 635.7956 703.1659 730.2740 732.2111 809.6219 881.7043 986.7428 1015.8792 1110.3328 1122.9278 1173.4147 1222.7620 1291.0812 1334.0996 1422.5912 1465.0761 1496.5780 1502.9137 1513.7166 1594.4828 1636.0090 1664.2851 2990.4813 3082.1397 3118.8262 3174.9791 3541.8685 3697.8450 3.9845 1.1638 4.5234 6.2815 5.3238 2.9764 5.6814 6.1231 3.3484 7.4797 1.1213 7.8542 1.1946 4.4190 8.5757 8.9547 6.8529 10.3052 4.1813 1.3896 3.3225 3.1036 1.7696 1.2965 3.0068 5.4276 1.5069 4.1460 1.3014 1.1300 1.0448 4.9735 3.6261 1.7873 3.7931 7.2518 1.0337 1.1033 1.0992 1.0951 1.0446 1.1054 0.0143 0.0067 0.0748 0.2005 0.2080 0.1703 0.3526 0.5106 0.3245 0.8283 0.1654 1.1599 0.2321 0.9335 2.0425 2.6087 2.1533 3.2552 1.6148 0.6365 1.9060 1.8871 1.2854 0.9632 2.4392 4.7812 1.4799 4.3476 1.5518 1.4291 1.3787 6.6188 4.8952 2.6772 5.9816 11.8345 5.4468 6.1753 6.2998 6.5038 7.7211 8.9060 9.9417 1.1273 1.8066 1.5075 6.1326 5.1265 1.3613 9.6227 12.0320 2.9999 175.9376 3.1789 122.6844 1.0310 17.9126 8.9965 7.2540 35.6874 4.5259 22.8916 77.1187 36.3276 18.7738 0.6090 21.0080 16.6267 13.4231 84.2314 125.3961 29.8677 19.5981 145.8812 155.5116 316.1155 195.6088 420.0393 60.7524 25.9666 0.2417 2.0598 125.8153 55.1833 9 8 7 7 7 6 6 6 6 6 1 1 1 1 1 1 0.00 0.00 0.19 0.00 0.00 0.24 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 0.00 -0.23 0.00 0.00 0.02 0.00 0.00 0.06 0.00 0.00 0.07 0.00 0.00 -0.06 0.00 0.00 -0.24 0.00 0.00 0.04 0.00 0.00 0.07 -0.02 0.32 -0.46 0.02 -0.32 -0.46 0.00 0.00 -0.30 0.00 0.00 -0.24 0.00 0.00 -0.03 0.00 0.00 -0.08 0.00 0.00 0.05 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.03 0.00 0.00 0.58 -0.21 0.47 -0.26 0.21 -0.47 -0.26 0.00 0.00 0.03 0.00 0.00 0.02 0.00 0.00 0.15 0.00 0.00 0.17 0.00 0.00 -0.20 0.00 0.00 -0.22 0.00 0.00 0.16 0.00 0.00 -0.20 0.00 0.00 -0.11 0.00 0.00 -0.09 0.00 0.00 -0.08 0.00 0.00 0.20 0.00 0.00 -0.18 0.00 0.00 0.52 -0.32 0.08 0.20 0.32 -0.07 0.20 0.00 0.00 0.25 0.00 0.00 0.27 0.00 0.00 -0.16 0.00 0.00 0.16 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