Gaussian 09 GINC-KIMIK2023 CBGUSER 000100821 EM64L-G09RevD.01 25-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 211.06901599999992 0 1 AuxInfo=1/0/N:14,12,13,10,9,11,1,2,3,4,5,8,7,6/E:(7,8)(9,10,11)/CRV:1.3,2.3,3.3,4.3,12.2,14.1/rA:17FFFFFO1NN2CC3CC3C3C3HHH/rB:;;;;;;;s1s2;s6s7s9;s3s4s5s9;s7;s7s8;s8s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23218.inp" -scrdir="/scratch/" chk=000100821.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000100821 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 19 19 19 19 19 16 14 14 12 12 12 12 12 12 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1 1 1 1 1 0 2 2 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 7 7 7 8 8 9 9 12 12 13 14 9 9 11 11 11 10 10 12 13 13 14 10 11 14 15 16 17 1.356 1.3562 1.3512 1.3501 1.35 1.2228 1.398 1.3768 1.3794 1.3139 1.3664 1.4982 1.5037 1.3749 1.0805 1.082 1.0802 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 10 10 12 13 1 1 1 2 2 10 6 6 7 3 3 3 4 4 5 7 7 14 7 7 8 8 8 12 7 7 7 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 12 13 13 14 2 10 11 10 11 11 7 9 9 4 5 9 5 9 9 14 15 15 8 16 16 12 17 17 128.7718 125.5837 105.6445 104.7104 106.7044 110.1724 109.1524 110.2811 109.1452 111.2679 119.2085 125.1237 115.6678 107.6719 107.653 110.3257 107.9457 111.4874 111.587 105.7741 123.338 130.8879 112.7263 122.2245 125.0492 111.1446 121.4313 127.424 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 12 12 13 13 10 10 13 13 10 10 12 12 14 14 13 13 1 1 2 2 11 11 1 1 1 2 2 2 10 10 10 7 7 15 15 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 10 10 10 10 12 12 12 12 13 13 13 13 13 13 14 14 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 6 9 6 9 14 15 14 15 8 16 8 16 7 16 12 17 6 7 6 7 6 7 3 4 5 3 4 5 3 4 5 8 17 8 17 179.9598 -0.0057 -0.0489 179.9856 -179.9972 0.0057 0.0102 -179.9869 179.9859 0.0091 -0.0212 -179.998 0.0226 179.9986 -0.0155 179.9932 -121.1631 58.8001 121.3066 -58.7303 0.0394 -179.9974 -178.2034 62.2111 -58.5769 -61.9296 178.4849 57.6969 59.9993 -59.5862 179.6258 0.003 179.9937 179.9998 -0.0095 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 90 102 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 17 17 17 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= 4095 NPrTT= 22039 LenC2= 3757 LenP2D= 13258. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.81D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00717 0.00790 0.01179 0.01718 0.01902 0.02088 0.02194 0.02277 0.02339 0.02417 0.06156 0.07768 0.08758 0.09063 0.14290 0.15190 0.16011 0.16067 0.20331 0.21607 0.23456 0.24460 0.25000 0.25000 0.25000 0.25057 0.25330 0.29285 0.30617 0.33070 0.35456 0.35813 0.35972 0.36592 0.43974 0.46506 0.48912 0.51588 0.52567 0.53751 0.54845 0.54988 0.55477 0.62714 0.94199 RFO step: Lambda=-4.47960113D-05 EMin= 7.17409250D-03 1 2 3 0.00301587 0.00000891 0.00000000 0.00000548 0.00000164 0.00000164 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 2.69339 2.69300 2.64414 2.64266 2.65255 2.35842 2.66243 2.69574 2.69705 2.51330 2.68988 2.94483 2.96381 2.61178 2.04940 2.05312 2.05469 2.27934 2.14596 1.85788 1.84882 1.86908 1.92076 1.87321 1.92152 1.87310 2.00084 2.15813 2.11003 2.01502 1.90805 1.88538 1.93595 1.88577 1.93697 1.91031 1.84010 2.14290 2.30019 1.93908 2.12446 2.21965 1.93890 2.10998 2.23431 3.13975 0.00042 -0.00146 -3.14078 -3.14139 0.00024 -0.00014 3.14149 3.14135 -0.00019 0.00007 -3.14147 0.00004 3.14157 -0.00014 3.14159 -2.11095 1.02844 2.11593 -1.02786 0.00227 -3.14152 -3.08159 1.07691 -1.00289 -1.07760 3.08090 1.00110 1.06245 -1.06224 3.14114 0.00017 -3.14156 -3.14146 -0.00001 0.00008 0.00014 -0.00115 -0.00085 -0.00050 0.00045 -0.00186 -0.00058 0.00070 -0.00181 0.00041 -0.00116 -0.00151 -0.00065 0.00010 -0.00009 -0.00024 -0.00022 0.00064 -0.00042 -0.00035 -0.00014 -0.00022 0.00011 -0.00025 0.00014 0.00033 -0.00014 0.00001 0.00013 -0.00015 -0.00019 0.00023 -0.00020 0.00019 0.00011 0.00000 -0.00025 0.00026 0.00054 -0.00043 -0.00010 0.00024 -0.00042 0.00019 0.00005 -0.00002 0.00004 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00026 -0.00018 0.00019 0.00027 -0.00004 0.00003 0.00006 -0.00003 0.00003 0.00003 -0.00007 0.00000 0.00003 -0.00006 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00145 0.00149 0.00001 0.00028 0.00083 0.00010 -0.00212 0.00096 0.00081 -0.00050 0.00144 -0.00024 -0.00128 -0.00119 -0.00023 0.00022 0.00004 0.00092 -0.00059 -0.00033 0.00107 -0.00061 0.00057 -0.00058 0.00049 -0.00051 0.00053 0.00033 -0.00122 0.00089 -0.00035 0.00003 0.00016 0.00018 0.00006 -0.00009 0.00094 -0.00116 0.00022 -0.00063 -0.00071 0.00133 -0.00106 -0.00007 0.00113 -0.00039 0.00010 -0.00031 0.00018 0.00005 0.00005 -0.00002 -0.00002 -0.00008 -0.00004 -0.00001 0.00002 0.00004 0.00000 -0.00005 -0.00002 -0.00014 -0.00062 -0.00003 -0.00051 -0.00010 -0.00058 0.00030 0.00058 0.00038 -0.00095 -0.00066 -0.00086 -0.00035 -0.00006 -0.00026 0.00004 0.00001 0.00004 0.00001 0.00066 0.00078 -0.00184 -0.00126 -0.00060 0.00080 -0.00398 -0.00074 0.00199 -0.00304 0.00128 -0.00310 -0.00418 -0.00108 0.00040 -0.00026 -0.00065 -0.00100 0.00256 -0.00156 -0.00189 -0.00212 -0.00142 0.00105 -0.00162 0.00116 0.00275 -0.00023 -0.00026 0.00051 0.00041 -0.00102 0.00128 -0.00139 0.00085 -0.00025 0.00005 -0.00167 0.00162 0.00217 -0.00223 0.00006 0.00123 -0.00269 0.00145 0.00465 -0.00264 0.00404 -0.00326 0.00003 -0.00025 0.00057 0.00029 0.00019 0.00020 -0.00030 -0.00028 -0.00010 -0.00011 0.00048 0.00009 -0.00523 0.00185 -0.00078 0.00630 -0.00300 0.00407 0.00148 -0.00050 0.00086 0.00010 -0.00188 -0.00052 0.00071 -0.00127 0.00008 -0.00065 -0.00022 -0.00034 0.00008 0.00211 0.00227 -0.00183 -0.00098 0.00022 0.00091 -0.00610 0.00022 0.00279 -0.00354 0.00272 -0.00335 -0.00546 -0.00227 0.00017 -0.00004 -0.00061 -0.00008 0.00197 -0.00189 -0.00082 -0.00274 -0.00086 0.00047 -0.00113 0.00064 0.00328 0.00009 -0.00149 0.00139 0.00006 -0.00098 0.00144 -0.00122 0.00091 -0.00034 0.00100 -0.00283 0.00183 0.00154 -0.00294 0.00140 0.00017 -0.00276 0.00258 0.00426 -0.00254 0.00373 -0.00308 0.00008 -0.00020 0.00055 0.00027 0.00012 0.00017 -0.00031 -0.00026 -0.00006 -0.00011 0.00043 0.00007 -0.00537 0.00123 -0.00081 0.00579 -0.00310 0.00349 0.00178 0.00009 0.00124 -0.00085 -0.00254 -0.00139 0.00036 -0.00134 -0.00018 -0.00061 -0.00022 -0.00030 0.00009 2.69550 2.69527 2.64231 2.64168 2.65278 2.35933 2.65633 2.69596 2.69985 2.50976 2.69260 2.94148 2.95835 2.60951 2.04957 2.05308 2.05408 2.27926 2.14793 1.85600 1.84800 1.86634 1.91990 1.87368 1.92039 1.87375 2.00412 2.15822 2.10855 2.01640 1.90810 1.88440 1.93739 1.88455 1.93788 1.90997 1.84109 2.14007 2.30202 1.94062 2.12152 2.22104 1.93907 2.10722 2.23690 -3.13917 -0.00212 0.00227 3.13933 -3.14132 0.00004 0.00040 -3.14142 3.14147 -0.00002 -0.00024 3.14145 -0.00002 3.14146 0.00029 -3.14153 -2.11632 1.02967 2.11513 -1.02207 -0.00083 -3.13802 -3.07981 1.07699 -1.00165 -1.07845 3.07835 0.99971 1.06281 -1.06358 3.14096 -0.00043 3.14141 3.14142 0.00008 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001858 0.000457 0.009446 0.003018 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.611017e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 4 5 6 7 7 7 8 8 9 9 12 12 13 14 9 9 11 11 11 10 10 12 13 13 14 10 11 14 15 16 17 1.4253 1.4251 1.3992 1.3984 1.4037 1.248 1.4089 1.4265 1.4272 1.33 1.4234 1.5583 1.5684 1.3821 1.0845 1.0865 1.0873 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0011|-DE/DX = -0.0008|-DE/DX = -0.0005|-DE/DX = 0.0004|-DE/DX = -0.0019|-DE/DX = -0.0006|-DE/DX = 0.0007|-DE/DX = -0.0018|-DE/DX = 0.0004|-DE/DX = -0.0012|-DE/DX = -0.0015|-DE/DX = -0.0007|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002 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 10 10 12 13 1 1 1 2 2 10 6 6 7 3 3 3 4 4 5 7 7 14 7 7 8 8 8 12 7 7 7 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 12 13 13 14 2 10 11 10 11 11 7 9 9 4 5 9 5 9 9 14 15 15 8 16 16 12 17 17 130.5965 122.9546 106.4489 105.9297 107.0904 110.0516 107.3271 110.0951 107.321 114.6399 123.6518 120.8961 115.452 109.323 108.0244 110.9218 108.0464 110.9803 109.4528 105.4298 122.779 131.7912 111.1011 121.7226 127.1763 111.0905 120.8927 128.0167 -DE/DX = -0.0002|-DE/DX = 0.0006|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0005|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 12 12 13 13 10 10 13 13 10 10 12 12 14 14 13 13 1 1 2 2 11 11 1 1 1 2 2 2 10 10 10 7 7 15 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 10 10 10 10 12 12 12 12 13 13 13 13 13 13 14 14 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 6 9 6 9 14 15 14 15 8 16 8 16 7 16 12 17 6 7 6 7 6 7 3 4 5 3 4 5 3 4 5 8 17 8 -180.1057 0.024 -0.0834 180.0464 -179.9887 0.0136 -0.0082 -180.0059 179.9861 -0.0108 0.0037 180.0069 0.0022 179.9989 -0.0078 -180.0003 -120.9485 58.9256 121.2341 -58.8918 0.1303 -179.9956 -176.5619 61.7023 -57.4615 -61.7417 176.5224 57.3587 60.8739 -60.862 179.9743 0.0099 180.0018 180.0074 -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 = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 0 211.06901599999992 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-0.99556 0.53210 -2.56657 -0.19401 -0.00654 -0.10732 0.00257 -0.04093 0.13781 0.00898 -0.01061 -0.06221 -0.10949 -0.08709 -0.02372 0.04837 -0.09889 0.01354 0.00039 -0.00563 0.00040 -0.00863 -0.01590 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 16 H 1S 2S 17 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 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1.21965 0.47186 0.41384 0.36137 1.13099 0.86122 1.03251 0.90006 1.40896 1.31289 1.21079 0.48147 0.41813 0.35659 1.13099 0.86121 1.03269 0.90027 1.40668 1.30812 1.21748 0.47937 0.41480 0.35995 1.13099 0.86122 1.03285 0.89907 1.25916 1.25956 1.41461 0.38586 0.37737 0.48938 1.13253 0.85910 0.98154 0.85804 1.34299 1.07704 0.95929 0.41169 0.18943 0.32317 1.15917 0.83094 0.84475 0.65869 1.00346 1.02615 1.10243 0.05954 0.05667 0.41891 1.15981 0.83027 0.89702 0.74401 1.12544 0.95878 0.84014 0.22546 -0.03152 0.27970 1.17444 0.81366 0.79760 0.39397 0.97947 0.82256 0.68781 0.12990 0.08345 0.02444 1.17438 0.81417 0.80132 0.15808 0.87801 0.90174 0.76971 0.05005 0.03272 0.15775 1.17457 0.81385 0.82255 0.19899 0.89566 0.76185 0.73654 0.09353 0.06536 0.09116 1.17427 0.81425 0.76496 0.42671 0.93707 0.84690 0.85709 -0.01929 0.07359 0.24103 1.17432 0.81422 0.78088 0.41127 0.80686 0.96720 0.83511 0.10854 0.10122 0.19647 1.17432 0.81416 0.76546 0.50276 0.93489 0.88877 0.80803 0.13365 0.09447 0.22872 0.51057 0.20150 0.50910 0.19437 0.51559 0.21685 0.0424 -1.8660 -0.0271 1.8666 -89.6714 -77.4155 -78.8689 3.4553 -0.0522 -0.0037 -7.6861 4.5698 3.1164 3.4553 -0.0522 -0.0037 66.1285 -7.2048 -0.0127 -10.9304 -22.0343 -0.1495 8.1187 2.8011 0.0068 -0.0145 -2595.5618 -488.7624 -205.0661 116.7101 0.0503 -10.3885 -0.0078 -0.1053 -0.1158 -437.9097 -436.1601 -122.3594 0.0522 -0.0018 -6.8016 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.06901599999992 AuxInfo=1/0/N:14,12,13,10,9,11,1,2,3,4,5,8,7,6/E:(7,8)(9,10,11)/CRV:1.3,2.3,3.3,4.3,12.2,14.1/rA:17FFFFFO1NN2CC3CC3C3C3HHH/rB:;;;;;;;s1s2;s6s7s9;s3s4s5s9;s7;s7s8;s8s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.292615 0.000000 3.649955 2.843759 0.000000 2.844235 3.649495 2.282186 0.000000 2.778315 2.777115 2.267937 2.267621 0.000000 3.411574 3.413798 2.937444 2.936026 4.257072 0.000000 2.947617 2.948047 4.355631 4.356428 4.937669 2.343351 0.000000 4.974230 4.975182 6.535477 6.536069 7.191979 4.180044 2.274325 0.000000 1.425281 1.425074 2.446410 2.446637 2.428256 2.446069 2.510077 4.765824 0.000000 2.445996 2.446478 3.049324 3.049901 3.836617 1.248022 1.408897 3.607340 1.558337 0.000000 2.413038 2.412781 1.399220 1.398436 1.403670 2.875012 3.900917 6.173018 1.568379 2.631759 0.000000 3.027766 3.027494 5.203822 5.204848 5.313753 3.698174 1.426523 2.313473 3.024274 2.575976 4.585035 0.000000 4.294918 4.296025 5.404764 5.405234 6.269441 2.881227 1.427219 1.329983 3.864607 2.491906 5.121880 2.285809 0.000000 4.337258 4.337493 6.423617 6.424530 6.686621 4.546380 2.234784 1.423424 4.354281 3.622114 5.893497 1.382093 2.198672 0.000000 2.555087 2.553757 5.081397 5.082610 4.786192 4.169349 2.210488 3.378479 2.789849 2.934733 4.328120 1.084496 3.323696 2.254788 0.000000 4.891073 4.892535 5.443859 5.444012 6.601679 2.668304 2.201820 2.166927 4.310235 2.776910 5.326859 3.320576 1.086464 3.262460 4.312882 0.000000 5.082861 5.082907 7.379814 7.380797 7.481905 5.626953 3.300253 2.190342 5.245069 4.663840 6.808053 2.223384 3.224860 1.087293 2.774891 4.251411 0.000000 1.5439808 0.4256058 0.3840416 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= 142 142 142 143 143 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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= 4095 NPrTT= 22039 LenC2= 3718 LenP2D= 13045. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 2.41D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 142 142 142 142 142 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -913.098193526443 -913.144649190860 -0.046455664416 -913.304187504414 -0.159538313554 -912.797526351279 0.506661153135 -913.312902844757 -0.515376493478 -913.366743068459 -0.053840223702 -913.368167332889 -0.001424264430 -913.368226749544 -0.000059416654 -913.368232797095 -0.000006047551 -913.368233736263 -0.000000939168 -913.368252820663 -0.000019084400 -913.368252929186 -0.000000108523 -913.368252914100 0.000000015086 -913.368252959348 -0.000000045248 -913.368252962591 -0.000000003243 -913.368252962905 -0.000000000314 -913.368252962948 -0.000000000043 -913.368252962939 0.000000000009 -913.368252963 18 9.111433585174e+02 -4.158046432044e+03 1.332159874748e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255018. IVT= 84284 IEndB= 84284 NGot= 939524096 MDV= 881857267 LenX= 881857267 LenY= 881835510 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.66864795e-02 -7.34123341e-01 -1.06521056e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 9 9 9 9 9 8 7 7 6 6 6 6 6 6 1 1 1 -0.004201853 -0.029937423 -0.047588690 -0.003886980 -0.029645168 0.046959568 0.005615931 0.023080522 0.040696032 0.005152526 0.022090491 -0.040009776 0.027662819 -0.037506406 -0.000641704 0.020530240 0.037514623 -0.000078597 0.015902727 -0.007151726 0.000036821 -0.020628077 0.023890606 0.000091769 0.001348296 0.024710866 -0.001053164 -0.036551745 0.003823131 0.000137185 0.002984840 0.004662192 0.001569774 -0.002987303 -0.040960594 -0.000048036 -0.006069196 0.051360938 0.000012326 -0.003831212 -0.042074959 -0.000079817 -0.000079103 -0.002334517 -0.000006288 0.002040928 0.002823151 0.000006160 -0.003002837 -0.004345726 -0.000003564 0.051360938 0.021740135 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -913.395712345511 -913.395823455879 -0.000111110368 -913.395773145077 0.000050310802 -913.395844859991 -0.000071714914 -913.395849047941 -0.000004187950 -913.395930858174 -0.000081810233 -913.395930323904 0.000000534270 -913.395931056808 -0.000000732904 -913.395931067828 -0.000000011021 -913.395931096878 -0.000000029050 -913.395931098363 -0.000000001485 -913.395931098400 -0.000000000038 -913.395931098381 0.000000000019 -913.395931098 13 9.096633283746e+02 -4.093000997423e+03 1.300915346048e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255018. IVT= 84284 IEndB= 84284 NGot= 939524096 MDV= 881857267 LenX= 881857267 LenY= 881835510 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 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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 16 H 1S 2S 17 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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|16 H 1S|2S|17 H 1S|2S 1.13104 0.86122 1.03045 0.92552 1.42153 1.28651 1.19370 0.48441 0.43097 0.38115 1.13104 0.86122 1.03044 0.92549 1.42154 1.28482 1.19546 0.48435 0.42994 0.38207 1.13105 0.86118 1.03526 0.91040 1.40361 1.31190 1.18842 0.48503 0.43140 0.36996 1.13105 0.86118 1.03527 0.91032 1.40348 1.31043 1.19026 0.48475 0.43029 0.37066 1.13105 0.86119 1.03517 0.90982 1.27418 1.21814 1.41225 0.41199 0.37997 0.49546 1.13259 0.85905 0.98462 0.86742 1.31781 1.06797 0.97084 0.41179 0.20595 0.33816 1.15928 0.83093 0.84105 0.70315 0.98324 0.99830 1.09800 0.07826 0.08636 0.42619 1.15991 0.83021 0.89977 0.77873 1.11778 0.92987 0.83179 0.23841 -0.00553 0.28607 1.17475 0.81361 0.79103 0.51026 0.94206 0.77660 0.65136 0.10101 0.08164 0.02618 1.17449 0.81424 0.79936 0.20396 0.86211 0.88049 0.75876 0.04518 0.02006 0.16340 1.17482 0.81385 0.81756 0.28200 0.86402 0.72527 0.70825 0.08886 0.06470 0.08379 1.17437 0.81428 0.76847 0.43455 0.92681 0.82572 0.84506 -0.01244 0.06778 0.24131 1.17444 0.81423 0.78542 0.42117 0.78993 0.95354 0.81837 0.09773 0.08268 0.20278 1.17441 0.81420 0.76650 0.51892 0.92680 0.86699 0.79681 0.12180 0.08989 0.23486 0.50645 0.20229 0.50472 0.19820 0.51027 0.22099 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 F F F F F O N N C C C C C C H H H -0.146498 -0.146385 -0.128225 -0.127681 -0.129230 -0.156218 -0.204760 -0.067023 0.131506 0.277951 0.376884 -0.085911 -0.140299 -0.311187 0.291261 0.297077 0.268737 0.00000 -2.95935921e-01 -6.76949376e-01 -1.13495393e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7522 -1.7206 -0.0029 1.8779 -89.0122 -77.2137 -79.7380 4.0606 -0.0070 0.0077 -7.0242 4.7743 2.2500 4.0606 -0.0070 0.0077 58.0983 -8.7300 -0.0368 -15.7940 -23.4846 -0.0653 7.1503 2.7439 -0.0426 -0.0554 -2744.9993 -512.9972 -220.5083 127.0369 -0.3955 -11.1558 -0.1848 -0.5358 -0.2902 -458.3254 -466.3744 -129.7507 0.0703 -0.1384 -7.3925 0 -913.3959311 9.0E-9 8.703E-4 -5.2223417,3.5495518,1.6727899,3.0189758,-0.0052289,0.0057035 C01 [X(C6H3F5N2O1)] -0.2959359 -0.6769494 -0.001135 @ -0.000217215 -0.000168055 0.000057245 -0.000249018 -0.000203071 -0.000010636 -0.000048274 -0.000653103 -0.000956466 -0.000000744 -0.000511404 0.000694930 -0.000225213 0.000465363 -0.000013569 0.000049609 0.000448041 0.000097843 0.002575701 0.000577857 0.000040266 0.000879783 0.001565553 0.000017811 0.001310876 0.001957781 -0.000009291 -0.001097641 -0.002517456 -0.000216403 -0.001141759 0.000195460 0.000284724 -0.000863034 0.000483804 0.000034861 -0.002516293 -0.001326532 -0.000002721 0.001181115 -0.000637677 -0.000019501 0.000263380 0.000061887 0.000003981 0.000146408 -0.000110624 -0.000000769 -0.000047682 0.000372175 -0.000002308 211.06901599999992 AuxInfo=1/0/N:14,12,13,10,9,11,1,2,3,4,5,8,7,6/E:(7,8)(9,10,11)/CRV:1.3,2.3,3.3,4.3,12.2,14.1/rA:17FFFFFO1NN2CC3CC3C3C3HHH/rB:;;;;;;;s1s2;s6s7s9;s3s4s5s9;s7;s7s8;s8s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000100821 EM64L-G09RevD.01 25-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C6H3F5N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 211.06901599999992 0 1 AuxInfo=1/0/N:14,12,13,10,9,11,1,2,3,4,5,8,7,6/E:(7,8)(9,10,11)/CRV:1.3,2.3,3.3,4.3,12.2,14.1/rA:17FFFFFO1NN2CC3CC3C3C3HHH/rB:;;;;;;;s1s2;s6s7s9;s3s4s5s9;s7;s7s8;s8s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24524.inp" -scrdir="/scratch/" chk=000100821-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 000100821 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 19 19 19 19 19 16 14 14 12 12 12 12 12 12 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1 1 1 1 1 0 2 2 0 0 0 0 0 0 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 (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| 0.002573 0.000871 0.009549 0.003216 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -3.244191e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 969.0264139591 146 348 146 53 53 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.06901599999992 AuxInfo=1/0/N:14,12,13,10,9,11,1,2,3,4,5,8,7,6/E:(7,8)(9,10,11)/CRV:1.3,2.3,3.3,4.3,12.2,14.1/rA:17FFFFFO1NN2CC3CC3C3C3HHH/rB:;;;;;;;s1s2;s6s7s9;s3s4s5s9;s7;s7s8;s8s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.292615 0.000000 3.649956 2.843760 0.000000 2.844235 3.649494 2.282186 0.000000 2.778316 2.777116 2.267937 2.267621 0.000000 3.411573 3.413798 2.937444 2.936025 4.257072 0.000000 2.947617 2.948047 4.355631 4.356428 4.937669 2.343351 0.000000 4.974229 4.975182 6.535477 6.536068 7.191979 4.180043 2.274324 0.000000 1.425281 1.425074 2.446410 2.446636 2.428255 2.446069 2.510078 4.765824 0.000000 2.445996 2.446479 3.049324 3.049900 3.836618 1.248022 1.408897 3.607340 1.558338 0.000000 2.413039 2.412782 1.399220 1.398435 1.403670 2.875012 3.900918 6.173019 1.568380 2.631759 0.000000 3.027765 3.027493 5.203822 5.204848 5.313752 3.698174 1.426523 2.313474 3.024274 2.575976 4.585035 0.000000 4.294918 4.296025 5.404764 5.405233 6.269441 2.881227 1.427218 1.329983 3.864607 2.491906 5.121880 2.285809 0.000000 4.337258 4.337493 6.423617 6.424529 6.686621 4.546380 2.234783 1.423424 4.354281 3.622114 5.893498 1.382093 2.198672 0.000000 2.555087 2.553757 5.081396 5.082609 4.786192 4.169348 2.210487 3.378478 2.789849 2.934733 4.328120 1.084496 3.323695 2.254787 0.000000 4.891073 4.892535 5.443860 5.444012 6.601679 2.668304 2.201820 2.166927 4.310235 2.776910 5.326859 3.320576 1.086464 3.262459 4.312882 0.000000 5.082860 5.082906 7.379814 7.380796 7.481905 5.626953 3.300253 2.190342 5.245069 4.663839 6.808053 2.223384 3.224859 1.087293 2.774891 4.251410 0.000000 C6H3F5N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 211.06901599999992 AuxInfo=1/0/N:14,12,13,10,9,11,1,2,3,4,5,8,7,6/E:(7,8)(9,10,11)/CRV:1.3,2.3,3.3,4.3,12.2,14.1/rA:17FFFFFO1NN2CC3CC3C3C3HHH/rB:;;;;;;;s1s2;s6s7s9;s3s4s5s9;s7;s7s8;s8s12;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;; 1.5439809 0.4256058 0.3840417 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= 4095 NPrTT= 22039 LenC2= 3718 LenP2D= 13045. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 2.41D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 142 142 142 142 142 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -913.098775335766 -913.087442351245 0.011332984521 -913.298846827316 -0.211404476070 -910.876689605142 2.422157222173 -913.076760419715 -2.200070814573 -913.316905799644 -0.240145379929 -913.330659346391 -0.013753546747 -913.391227095737 -0.060567749346 -913.395695349229 -0.004468253492 -913.395838927321 -0.000143578092 -913.395848322946 -0.000009395625 -913.395929349296 -0.000081026350 -913.395928966534 0.000000382762 -913.395929556344 -0.000000589810 -913.395929589424 -0.000000033079 -913.395929621261 -0.000000031837 -913.395929625624 -0.000000004363 -913.395929625735 -0.000000000111 -913.395929625742 -0.000000000007 -913.395929625743 -0.000000000001 -913.395929626 20 9.096633394776e+02 -4.093001056095e+03 1.300915373032e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255254. IVT= 84520 IEndB= 84520 NGot= 939524096 MDV= 881857031 LenX= 881857031 LenY= 881835274 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= 10731 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 939523776 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59176101. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 9.13D-15 1.85D-09 XBig12= 2.27D+02 1.03D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 9.13D-15 1.85D-09 XBig12= 1.18D+02 2.56D+00. 51 vectors produced by pass 2 Test12= 9.13D-15 1.85D-09 XBig12= 6.05D-01 1.21D-01. 51 vectors produced by pass 3 Test12= 9.13D-15 1.85D-09 XBig12= 9.01D-04 4.30D-03. 50 vectors produced by pass 4 Test12= 9.13D-15 1.85D-09 XBig12= 2.27D-07 5.20D-05. 13 vectors produced by pass 5 Test12= 9.13D-15 1.85D-09 XBig12= 2.41D-11 1.04D-06. 3 vectors produced by pass 6 Test12= 9.13D-15 1.85D-09 XBig12= 6.26D-15 2.13D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 270 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 80.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 108.623 -8.234 83.949 -0.001 0.002 48.486 203.296 -29.907 179.650 -0.009 0.026 85.273 (Enter /mnt/data/applications/G09/g09/l716.exe) PT584.300S 2017-07-25T04:43:15.000+02:00 -24.34998 -24.34994 -24.34814 -24.34792 -24.34613 -18.83170 -14.12180 -14.03466 -10.20442 -10.15339 -10.09568 -9.99759 -9.97855 -9.96100 -1.24082 -1.20540 -1.16351 -1.15807 -1.15311 -1.04784 -0.97936 -0.86535 -0.77644 -0.72997 -0.69293 -0.63536 -0.59940 -0.57665 -0.57207 -0.56822 -0.55205 -0.54032 -0.53769 -0.46699 -0.46528 -0.44678 -0.43729 -0.43470 -0.43009 -0.42679 -0.41718 -0.41067 -0.40614 -0.40503 -0.39974 -0.39340 -0.39005 -0.38185 -0.37044 -0.30040 -0.29300 -0.25406 -0.25382 -0.15359 -0.06605 -0.05150 -0.02491 -0.01725 0.00610 0.03387 0.06390 0.07179 0.07822 0.09375 0.09828 0.11250 0.12723 0.14331 0.18938 0.20302 0.20398 0.21050 0.22199 0.25368 0.26228 0.27532 0.28046 0.28070 0.30895 0.31009 0.33023 0.33494 0.34771 0.36329 0.36866 0.38506 0.40351 0.42859 0.44538 0.46485 0.53979 0.54866 0.57317 0.58083 0.59752 0.63969 0.67696 0.68380 0.69591 0.71948 0.72816 0.73511 0.74936 0.76073 0.79191 0.82163 0.84467 0.87559 0.89551 0.91347 0.91857 0.93877 0.95078 0.96155 1.02852 1.03087 1.06392 1.07664 1.08091 1.12261 1.13226 1.14985 1.20382 1.27826 1.33868 1.44081 1.62888 1.78702 1.84028 1.84599 2.04633 2.14812 22.18800 22.32752 22.35898 22.41952 22.44671 22.61078 31.40447 31.47072 41.46943 52.88170 52.89322 52.89570 52.97264 53.01689 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 F F F F F O N N C C C C C C H H H -0.146500 -0.146386 -0.128224 -0.127681 -0.129229 -0.156215 -0.204762 -0.067022 0.131514 0.277944 0.376881 -0.085898 -0.140298 -0.311190 0.291253 0.297076 0.268737 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 N N C C C C C C -0.146500 -0.146386 -0.128224 -0.127681 -0.129229 -0.156215 -0.204762 -0.067022 0.131514 0.277944 0.376881 0.205355 0.156778 -0.042452 0.00000 2.99277662e-01 -6.75474593e-01 -5.65243827e-05 1.08622872e+02 -8.23365302e+00 8.39492229e+01 -5.39511047e-04 1.66344614e-03 4.84862834e+01 -0.0007 0.0006 0.0009 8.8183 9.7502 14.1990 40.5328 61.9086 82.6126 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 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 40.2798 61.8532 82.5989 104.6435 162.9305 180.0301 199.5333 240.1990 265.8522 278.7059 312.6073 359.8828 367.4763 458.7597 511.0903 514.1740 588.9480 615.8658 633.0398 650.1384 717.7250 729.7769 788.4505 808.9394 861.3555 872.5118 957.3806 992.2641 998.1826 1040.3414 1051.6136 1070.2180 1086.6516 1119.5729 1187.3489 1223.7244 1232.1395 1280.5647 1362.2163 1446.0716 1503.6939 1640.0272 3240.0799 3258.3335 3279.3358 13.7872 4.6729 15.5523 10.6005 7.1912 10.0329 17.3767 13.6083 16.1995 7.4957 18.2120 15.1457 17.3397 17.1031 16.9678 10.5342 3.1632 12.8894 3.5052 16.4159 5.5818 1.3740 10.8445 1.4658 6.6467 1.4237 5.9993 12.3265 3.6820 5.3272 8.8747 13.1514 4.5371 1.6266 3.9980 6.1188 1.6750 2.2209 4.8421 4.3882 4.7349 12.7716 1.0941 1.0990 1.1083 0.0132 0.0105 0.0625 0.0684 0.1125 0.1916 0.4076 0.4626 0.6746 0.3430 1.0486 1.1557 1.3796 2.1208 2.6114 1.6409 0.6465 2.8804 0.8276 4.0881 1.6941 0.4311 3.9720 0.5651 2.9055 0.6386 3.2398 7.1506 2.1615 3.3971 5.7825 8.8750 3.1565 1.2013 3.3208 5.3986 1.4982 2.1458 5.2939 5.4065 6.3078 20.2394 6.7675 6.8746 7.0224 0.0005 2.0358 0.6262 1.1046 3.9528 0.5423 3.9349 0.0508 7.9429 7.3152 0.1121 2.2381 2.5654 4.7932 0.9785 2.5688 2.7772 33.7504 17.1769 30.2569 7.0781 42.2953 139.2124 47.0801 0.2832 3.8740 3.0288 91.3434 191.8421 131.5734 106.0453 269.0459 42.6025 22.8626 16.3637 2.5509 56.0273 170.4989 86.8521 77.7982 14.1770 258.7106 4.4440 8.0061 2.8510 9 9 9 9 9 8 7 7 6 6 6 6 6 6 1 1 1 -0.12 0.10 0.25 0.12 -0.10 0.25 0.22 0.03 -0.11 -0.22 -0.03 -0.11 0.00 0.00 -0.28 0.00 0.00 0.41 0.00 0.00 0.02 0.00 0.00 -0.33 0.00 0.00 0.16 0.00 0.00 0.21 0.00 0.00 -0.08 0.00 0.00 -0.06 0.00 0.00 -0.14 0.00 0.00 -0.27 0.00 0.00 0.04 0.00 0.00 -0.13 0.00 0.00 -0.38 0.02 0.06 0.06 -0.02 -0.06 0.06 0.00 -0.10 -0.07 0.00 0.10 -0.07 0.00 0.00 0.09 0.00 0.00 0.03 0.00 0.00 -0.05 0.00 0.00 0.19 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 -0.32 0.00 0.00 0.25 0.00 0.00 -0.18 0.00 0.00 -0.59 0.00 0.00 0.51 0.00 0.00 -0.31 0.06 0.23 0.18 -0.06 -0.23 0.18 0.05 0.32 0.22 -0.05 -0.32 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