Gaussian 09 GINC-KIMIK2068 CBGUSER 000233901 EM64L-G09RevD.01 19-Dec-2017 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 173.07220959999995 0 1 AuxInfo=1/0/N:12,9,8,7,11,10,1,2,3,5,6,4/E:(7,8,9)/CRV:2.3,3.3,4.3,5.3,11.2,12.1/rA:17FFFO1NN2C3C3C3CC3CHHHHH/rB:;;;;;s5;s5s6;s7;s1s2s3s7;s4s6s9;s8;s5;s9;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18714.inp" -scrdir="/scratch/" chk=000233901.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 000233901 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 19 19 19 16 14 14 12 12 12 12 12 12 1 1 1 1 1 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 1.0078250 1.0078250 1 1 1 0 2 2 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 5 5 6 6 7 7 8 9 9 12 12 12 10 10 10 11 7 8 13 8 11 9 10 12 11 14 15 16 17 1.3372 1.3432 1.3432 1.2048 1.407 1.4326 1.0179 1.3043 1.4396 1.3515 1.5236 1.4892 1.4892 1.0915 1.1102 1.1005 1.1005 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 7 7 8 8 5 5 9 5 5 6 7 7 11 1 1 1 2 2 3 4 4 6 8 8 8 15 15 16 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 8 13 13 11 9 10 10 6 12 12 11 14 14 2 3 7 3 7 7 6 9 9 15 16 17 16 17 17 118.3071 120.6175 121.0754 122.4925 120.8851 116.1999 122.915 122.2464 115.0414 122.7121 121.0168 123.9062 115.077 104.3038 104.3012 115.4151 104.1823 113.7053 113.7121 120.677 124.2709 115.0521 110.343 112.5207 112.5167 106.2931 106.2891 108.5043 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 8 8 13 13 7 7 13 13 11 11 8 8 5 5 10 10 5 5 5 9 9 9 5 5 5 6 6 6 7 7 14 14 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 7 7 7 7 8 8 8 8 8 8 11 11 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 9 10 9 10 6 12 6 12 5 12 4 9 11 14 11 14 1 2 3 1 2 3 15 16 17 15 16 17 4 6 4 6 0.0196 -179.9774 -179.9404 0.0626 -0.0234 179.9714 179.9364 -0.0688 -0.0055 -179.9999 -179.9647 0.0348 0.0113 -179.988 -179.9919 0.0088 179.9248 -59.5861 59.4338 -0.0722 120.417 -120.5632 -179.989 61.4792 -61.4648 0.0058 -118.526 118.53 179.9619 -0.0377 -0.0388 179.9617 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 87 102 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= 3403 NPrTT= 18033 LenC2= 3162 LenP2D= 11315. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.76D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00454 0.00909 0.00991 0.01200 0.01388 0.01429 0.01452 0.01785 0.02035 0.02264 0.07280 0.07585 0.10323 0.10685 0.15052 0.16000 0.16000 0.16001 0.16096 0.20533 0.23645 0.23945 0.25000 0.25000 0.25000 0.25018 0.25141 0.28473 0.32496 0.32672 0.33499 0.33629 0.33644 0.34628 0.37490 0.37860 0.38889 0.43772 0.44675 0.51871 0.53018 0.56504 0.57863 0.62964 0.95689 RFO step: Lambda=-1.87412655D-05 EMin= 4.54221105D-03 1 2 3 0.00153004 0.00000243 0.00000000 0.00000175 0.00000064 0.00000064 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 2.64573 2.68920 2.68921 2.38176 2.63603 2.65849 1.93235 2.49181 2.72977 2.59006 2.84435 2.85273 2.80331 2.06333 2.07556 2.09030 2.09029 2.08510 2.10737 2.09072 2.10378 2.10314 2.01852 2.16153 2.14755 2.02079 2.11485 2.09355 2.11771 2.07193 1.87648 1.87654 1.96959 1.83837 1.94802 1.94800 2.11290 2.13703 2.03325 1.89349 1.94338 1.94335 1.89850 1.89854 1.88569 0.00011 -3.14159 -3.14157 -0.00008 -0.00015 3.14143 3.14153 -0.00008 -0.00013 3.14147 -3.14133 0.00042 0.00019 -3.14147 -3.14128 0.00024 3.14112 -1.02650 1.02550 -0.00058 2.11498 -2.11620 -3.14152 1.05294 -1.05276 0.00006 -2.08866 2.08882 3.14130 -0.00045 -0.00023 3.14121 -0.00182 0.00013 0.00014 0.00038 0.00080 -0.00054 -0.00008 0.00125 -0.00085 0.00016 -0.00023 -0.00014 0.00010 -0.00011 0.00003 -0.00004 -0.00004 0.00008 -0.00023 0.00015 -0.00006 -0.00038 0.00034 0.00004 -0.00003 0.00044 -0.00041 0.00026 -0.00008 -0.00017 0.00014 0.00014 0.00022 0.00008 -0.00029 -0.00028 0.00013 -0.00026 0.00013 -0.00007 0.00012 0.00013 -0.00006 -0.00006 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00013 -0.00013 0.00000 0.00013 -0.00013 0.00000 0.00004 -0.00004 0.00000 0.00004 -0.00004 0.00000 0.00001 -0.00001 0.00001 -0.00028 0.00073 0.00073 0.00067 0.00013 -0.00079 0.00001 0.00066 -0.00073 0.00008 -0.00253 0.00029 -0.00083 0.00000 -0.00004 -0.00008 -0.00008 -0.00006 0.00013 -0.00007 -0.00071 0.00008 0.00016 -0.00024 0.00024 0.00061 -0.00085 -0.00048 -0.00051 0.00099 -0.00025 -0.00025 0.00012 -0.00024 0.00029 0.00028 -0.00025 -0.00068 0.00093 -0.00037 -0.00028 -0.00028 0.00057 0.00057 -0.00016 -0.00001 -0.00001 -0.00005 -0.00005 0.00001 0.00001 0.00004 0.00005 0.00000 -0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00005 0.00002 0.00009 0.00005 0.00002 0.00009 0.00000 -0.00030 0.00029 0.00000 -0.00029 0.00030 0.00003 0.00001 0.00004 0.00001 -0.00303 0.00030 0.00031 0.00040 0.00187 -0.00116 -0.00019 0.00186 -0.00202 0.00036 0.00056 -0.00045 0.00055 -0.00035 0.00005 -0.00007 -0.00007 0.00076 -0.00170 0.00094 -0.00008 -0.00188 0.00141 0.00046 0.00000 0.00162 -0.00162 0.00117 -0.00013 -0.00104 0.00099 0.00097 0.00174 -0.00093 -0.00141 -0.00139 0.00078 -0.00080 0.00002 -0.00068 0.00099 0.00102 -0.00071 -0.00073 0.00003 -0.00011 -0.00012 -0.00002 -0.00003 0.00014 0.00015 0.00005 0.00006 0.00019 0.00017 0.00059 -0.00050 -0.00023 -0.00014 -0.00022 -0.00013 0.00010 0.00161 -0.00140 0.00009 0.00160 -0.00141 0.00000 0.00071 -0.00071 0.00002 0.00073 -0.00069 -0.00058 0.00053 -0.00067 0.00044 -0.00331 0.00103 0.00104 0.00107 0.00200 -0.00196 -0.00018 0.00252 -0.00276 0.00044 -0.00197 -0.00016 -0.00028 -0.00036 0.00001 -0.00015 -0.00015 0.00070 -0.00157 0.00087 -0.00079 -0.00180 0.00157 0.00023 0.00024 0.00222 -0.00247 0.00069 -0.00064 -0.00005 0.00074 0.00072 0.00186 -0.00117 -0.00113 -0.00111 0.00053 -0.00148 0.00095 -0.00105 0.00071 0.00074 -0.00014 -0.00016 -0.00013 -0.00011 -0.00013 -0.00006 -0.00008 0.00014 0.00016 0.00009 0.00011 0.00019 0.00017 0.00055 -0.00051 -0.00023 -0.00015 -0.00022 -0.00013 0.00016 0.00163 -0.00130 0.00014 0.00161 -0.00132 0.00000 0.00041 -0.00041 0.00002 0.00043 -0.00039 -0.00055 0.00054 -0.00063 0.00045 2.64242 2.69023 2.69025 2.38283 2.63803 2.65654 1.93218 2.49433 2.72701 2.59050 2.84238 2.85257 2.80302 2.06298 2.07556 2.09014 2.09014 2.08580 2.10580 2.09158 2.10299 2.10134 2.02009 2.16176 2.14779 2.02301 2.11238 2.09424 2.11707 2.07187 1.87722 1.87726 1.97145 1.83720 1.94689 1.94689 2.11343 2.13555 2.03420 1.89244 1.94410 1.94409 1.89836 1.89839 1.88555 0.00000 3.14147 3.14156 -0.00016 -0.00001 3.14159 -3.14157 0.00003 0.00006 -3.14154 -3.14077 -0.00010 -0.00004 3.14157 -3.14150 0.00011 3.14128 -1.02487 1.02420 -0.00044 2.11659 -2.11752 -3.14152 1.05336 -1.05318 0.00008 -2.08823 2.08842 3.14075 0.00009 -0.00086 -3.14152 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001823 0.000325 0.006126 0.001530 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.122545e-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 5 5 6 6 7 7 8 9 9 12 12 12 10 10 10 11 7 8 13 8 11 9 10 12 11 14 15 16 17 1.4001 1.4231 1.4231 1.2604 1.3949 1.4068 1.0226 1.3186 1.4445 1.3706 1.5052 1.5096 1.4834 1.0919 1.0983 1.1061 1.1061 -DE/DX = -0.0018|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = 0.0008|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = 0.0013|-DE/DX = -0.0008|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 A26 A27 A28 7 7 8 8 5 5 9 5 5 6 7 7 11 1 1 1 2 2 3 4 4 6 8 8 8 15 15 16 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 8 13 13 11 9 10 10 6 12 12 11 14 14 2 3 7 3 7 7 6 9 9 15 16 17 16 17 17 119.4676 120.7432 119.7891 120.5377 120.501 115.6525 123.8465 123.0455 115.7825 121.172 119.9516 121.3358 118.7127 107.5144 107.5176 112.8495 105.3307 111.6134 111.612 121.0604 122.4429 116.4967 108.4889 111.3476 111.3459 108.776 108.7786 108.042 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 8 8 13 13 7 7 13 13 11 11 8 8 5 5 10 10 5 5 5 9 9 9 5 5 5 6 6 6 7 7 14 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 7 7 7 7 8 8 8 8 8 8 11 11 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 9 10 9 10 6 12 6 12 5 12 4 9 11 14 11 14 1 2 3 1 2 3 15 16 17 15 16 17 4 6 4 0.0065 180.0002 180.0016 -0.0047 -0.0086 179.9907 -180.0038 -0.0045 -0.0075 -180.0068 -179.9847 0.0239 0.0109 180.0071 -179.9823 0.0139 179.973 -58.8141 58.7571 -0.0335 121.1794 -121.2494 -179.9959 60.3293 -60.3189 0.0034 -119.6714 119.6804 179.9831 -0.0257 -0.0132 -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 = 0.0|-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|-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 0 173.07220959999995 AuxInfo=1/0/N:12,9,8,7,11,10,1,2,3,5,6,4/E:(7,8,9)/CRV:2.3,3.3,4.3,5.3,11.2,12.1/rA:17FFFO1NN2C3C3C3CC3CHHHHH/rB:;;;;;s5;s5s6;s7;s1s2s3s7;s4s6s9;s8;s5;s9;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.116487 0.000000 2.116448 2.119470 0.000000 5.102627 5.769090 5.770467 0.000000 3.673286 2.956733 2.955649 4.046351 0.000000 5.095817 4.981935 4.981716 2.300793 2.397411 0.000000 2.420312 2.402237 2.402329 3.583627 1.407029 2.799048 0.000000 4.856962 4.307033 4.306058 3.486156 1.432631 1.304285 2.438011 0.000000 2.832795 3.470049 3.471016 2.385391 2.399715 2.470994 1.351524 2.781990 0.000000 1.337158 1.343156 1.343154 4.909535 2.488752 4.319027 1.523565 3.810579 2.526997 0.000000 4.322015 4.734395 4.735202 1.204799 2.842002 1.439565 2.473614 2.406400 1.489246 3.900423 0.000000 6.127350 5.238940 5.237167 4.753962 2.464966 2.453169 3.761820 1.489157 4.266911 4.949355 3.794085 0.000000 3.963445 2.806279 2.804986 5.063927 1.017924 3.308168 2.115372 2.143376 3.317404 2.644114 3.859782 2.632017 0.000000 2.576051 3.788827 3.790326 2.630304 3.415136 3.437687 2.159592 3.870380 1.091507 2.813154 2.187956 5.357025 4.259184 0.000000 6.991382 6.236286 6.234655 4.763342 3.410069 2.580592 4.577666 2.144691 4.823620 5.888922 4.019852 1.110227 3.715016 5.883090 0.000000 6.370448 5.147051 5.500547 5.427575 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-0.00383 0.00231 0.00599 0.01730 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.13096 0.86126 1.03093 0.89103 1.32979 1.20007 1.41635 0.43137 0.33212 0.49158 1.13096 0.86127 1.02892 0.89805 1.36527 1.34456 1.23553 0.45563 0.44659 0.36235 1.13096 0.86127 1.02892 0.89804 1.36367 1.34204 1.23966 0.45463 0.44474 0.36521 1.13246 0.85919 0.97761 0.82694 1.26266 1.15880 0.98404 0.35528 0.25356 0.34122 1.15913 0.83115 0.82414 0.75401 0.98183 0.98020 1.15497 0.11942 0.16880 0.46346 1.15974 0.83030 0.89080 0.71982 1.16171 0.92352 0.85577 0.30888 -0.14877 0.28639 1.17431 0.81412 0.76562 0.27690 0.86678 0.88597 0.84611 -0.06510 -0.07963 0.21513 1.17453 0.81417 0.78761 0.27212 0.80632 0.95254 0.75672 0.11009 -0.03754 0.18968 1.17433 0.81404 0.75203 0.57398 0.91699 0.95106 0.76809 0.07788 0.14074 0.22454 1.17462 0.81382 0.82233 0.25077 0.93207 0.72470 0.72595 0.11919 0.10250 0.07753 1.17445 0.81408 0.79230 0.26605 0.90338 0.86771 0.75855 0.18003 0.06949 0.17109 1.17414 0.81432 0.72344 0.72256 0.94423 0.88075 0.93464 0.25129 0.15116 0.19124 0.48951 0.17080 0.50411 0.21371 0.49869 0.21298 0.50576 0.24972 0.50574 0.24971 -1.8490 5.4350 0.0315 5.7410 -84.6330 -63.7416 -68.1928 12.4056 0.1152 -0.0187 -12.4439 8.4476 3.9963 12.4056 0.1152 -0.0187 -32.6603 28.4848 -0.1639 -14.3751 28.4628 0.1949 -0.7411 -4.3035 0.1882 -0.1797 -1715.1024 -790.0991 -133.3438 56.8316 3.5048 48.5732 -1.5892 2.8591 -1.2777 -424.4768 -292.6326 -149.5031 -0.8146 1.3018 -6.3757 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 173.07220959999995 AuxInfo=1/0/N:12,9,8,7,11,10,1,2,3,5,6,4/E:(7,8,9)/CRV:2.3,3.3,4.3,5.3,11.2,12.1/rA:17FFFO1NN2C3C3C3CC3CHHHHH/rB:;;;;;s5;s5s6;s7;s1s2s3s7;s4s6s9;s8;s5;s9;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.276941 0.000000 2.276991 2.262977 0.000000 5.096440 5.828474 5.829224 0.000000 3.677941 2.922748 2.922239 4.080760 0.000000 5.100325 4.974006 4.973984 2.356671 2.396034 0.000000 2.421214 2.422511 2.422495 3.627070 1.394925 2.814183 0.000000 4.840506 4.245142 4.244754 3.542882 1.406815 1.318609 2.419850 0.000000 2.816305 3.522050 3.522481 2.407317 2.401069 2.489850 1.370602 2.782980 0.000000 1.400059 1.423062 1.423067 4.941936 2.455445 4.313904 1.505164 3.763597 2.538131 0.000000 4.299655 4.743802 4.744273 1.260373 2.820471 1.444530 2.471720 2.400217 1.483446 3.889512 0.000000 6.138909 5.169593 5.168867 4.822025 2.470926 2.465420 3.766280 1.509599 4.289441 4.918721 3.802849 0.000000 3.988710 2.753668 2.752725 5.102723 1.022557 3.302775 2.109444 2.110479 3.327474 2.613330 3.842599 2.614380 0.000000 2.499023 3.827741 3.828369 2.686229 3.399951 3.478495 2.151107 3.874487 1.091868 2.794854 2.224652 5.381307 4.246875 0.000000 6.963211 6.143733 6.143108 4.785563 3.380641 2.541905 4.545835 2.129986 4.801408 5.828707 3.985496 1.098337 3.675955 5.872432 0.000000 6.363382 5.028617 5.415650 5.492258 2.783064 3.196560 4.105459 2.172131 4.779745 5.088556 4.443876 1.106138 2.673755 5.850509 1.792197 0.000000 6.363000 5.416437 5.027675 5.492430 2.782961 3.196586 4.105288 2.172105 4.779610 5.088373 4.443942 1.106132 2.673649 5.850308 1.792221 1.790240 0.000000 1.3789149 0.6560763 0.4876820 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= 128 128 128 128 128 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= 3403 NPrTT= 18033 LenC2= 3153 LenP2D= 11280. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.96D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 127 127 128 128 128 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -714.791723155217 -714.694088795963 0.097634359254 -714.819506224277 -0.125417428314 -712.505274855443 2.314231368833 -714.889680365223 -2.384405509779 -715.022607436693 -0.132927071470 -714.996440465905 0.026166970788 -715.078347748948 -0.081907283042 -715.090903534992 -0.012555786044 -715.092377572436 -0.001474037444 -715.092420239566 -0.000042667130 -715.092425177705 -0.000004938139 -715.092443823717 -0.000018646012 -715.092442801996 0.000001021721 -715.092444084642 -0.000001282646 -715.092444079976 0.000000004666 -715.092444097084 -0.000000017108 -715.092444097966 -0.000000000883 -715.092444098108 -0.000000000142 -715.092444098101 0.000000000008 -715.092444098099 0.000000000002 -715.092444098 21 7.128466423210e+02 -3.128103588977e+03 9.776498802950e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451694. IVT= 70844 IEndB= 70844 NGot= 402653184 MDV= 366325471 LenX= 366325471 LenY= 366308130 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.27448535e-01 2.13828250e+00 1.23874285e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 9 9 9 8 7 7 6 6 6 6 6 6 1 1 1 1 1 -0.012400355 -0.067530004 -0.000339505 -0.009926036 0.039097863 0.062430531 -0.010387803 0.039837752 -0.061890954 0.040424431 -0.069526340 -0.000433713 0.007393023 -0.013287964 -0.000075134 0.011609213 0.000658543 -0.000055707 -0.010645157 0.017770758 0.000112418 -0.023755807 0.000555329 0.000106882 0.012514724 -0.019580047 -0.000147732 0.038502989 -0.008266970 -0.000187488 -0.041651494 0.066072512 0.000429827 0.018772088 0.009037134 -0.000061533 -0.000498107 0.003802483 -0.000000610 -0.005387533 0.001709405 0.000028272 -0.006787179 -0.003656912 0.000019718 -0.003876949 0.001648460 0.002414205 -0.003900048 0.001657999 -0.002349477 0.069526340 0.025193968 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -715.114609926191 -715.114645597641 -0.000035671450 -715.114436907393 0.000208690248 -715.114718024718 -0.000281117325 -715.114733104761 -0.000015080043 -715.114765954971 -0.000032850210 -715.114765980705 -0.000000025734 -715.114766051128 -0.000000070424 -715.114766106913 -0.000000055784 -715.114766134460 -0.000000027548 -715.114766136885 -0.000000002424 -715.114766136943 -0.000000000059 -715.114766136956 -0.000000000012 -715.114766137 13 7.120732106688e+02 -3.110157906359e+03 9.691941077863e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451694. IVT= 70844 IEndB= 70844 NGot= 402653184 MDV= 366325471 LenX= 366325471 LenY= 366308130 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= 8515 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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-0.12003 0.00062 -0.00049 -0.00759 -0.00534 0.00175 0.00611 0.01284 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.13104 0.86121 1.03378 0.90827 1.34709 1.15276 1.40888 0.44838 0.34763 0.49482 1.13105 0.86122 1.03195 0.91475 1.37964 1.32187 1.20204 0.47479 0.45542 0.38316 1.13105 0.86122 1.03195 0.91475 1.37816 1.31922 1.20616 0.47400 0.45394 0.38545 1.13256 0.85912 0.98037 0.85587 1.25748 1.12434 0.97969 0.37873 0.27305 0.35646 1.15911 0.83115 0.82591 0.74045 0.99048 0.98775 1.15269 0.10161 0.16658 0.45284 1.15981 0.83024 0.89458 0.73803 1.15051 0.91337 0.85474 0.30161 -0.14034 0.28697 1.17430 0.81415 0.76785 0.26203 0.86617 0.88659 0.85008 -0.11229 -0.07449 0.22189 1.17452 0.81418 0.78643 0.28071 0.81300 0.94828 0.75422 0.11994 -0.03245 0.19196 1.17437 0.81403 0.75514 0.57402 0.91704 0.94548 0.75584 0.07303 0.14267 0.21721 1.17486 0.81374 0.81226 0.35962 0.90201 0.69324 0.69613 0.11165 0.09719 0.07544 1.17452 0.81410 0.79100 0.29006 0.88875 0.85713 0.74980 0.17758 0.05520 0.18573 1.17416 0.81432 0.72440 0.72495 0.94686 0.87047 0.93092 0.24665 0.14720 0.18787 0.48656 0.16568 0.50339 0.21148 0.50299 0.20633 0.50398 0.25523 0.50398 0.25523 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 F F F O N N C C C C C C H H H H H -0.133857 -0.155886 -0.155913 -0.197670 -0.408572 0.010481 0.343723 0.149213 -0.368848 0.263866 0.016118 -0.767802 0.347756 0.285129 0.290682 0.240794 0.240786 0.00000 -8.33380471e-01 2.20397853e+00 1.28387688e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1182 5.6020 0.0326 5.9891 -85.4339 -64.7930 -68.5923 13.3491 0.1248 -0.0307 -12.4942 8.1467 4.3475 13.3491 0.1248 -0.0307 -37.7516 30.4854 -0.1488 -17.7380 28.4534 0.2183 -1.3534 -4.1736 0.2066 -0.1930 -1700.9862 -820.7770 -143.1866 69.2786 3.5648 61.5796 -1.7695 2.9036 -1.3891 -434.0783 -292.8593 -155.3623 -0.8964 1.3883 -2.9573 0 -715.1147661 9.072E-9 6.672E-4 -9.289116,6.056889,3.2322271,9.9247432,0.0927982,-0.0228445 C01 [X(C6H5F3N2O1)] -0.8333805 2.2039785 0.0128388 @ 0.000807314 0.001631973 0.000005141 0.000107456 0.000189454 0.000091392 0.000101462 0.000191446 -0.000094532 0.000068042 -0.000408058 0.000005319 0.001407487 0.000522870 0.000002350 0.000465532 -0.001718737 0.000001098 -0.001271006 -0.000151938 0.000007071 -0.001493723 0.001325380 0.000011629 0.000148289 -0.000047097 0.000005732 -0.000813849 -0.002388179 -0.000006189 0.000395760 0.001159254 -0.000025033 -0.000097332 -0.000258555 -0.000001288 -0.000134364 -0.000172174 -0.000002047 0.000094262 0.000070787 0.000003252 0.000026759 -0.000006709 -0.000001794 0.000093270 0.000029245 -0.000043295 0.000094642 0.000031038 0.000041195 173.07220959999995 AuxInfo=1/0/N:12,9,8,7,11,10,1,2,3,5,6,4/E:(7,8,9)/CRV:2.3,3.3,4.3,5.3,11.2,12.1/rA:17FFFO1NN2C3C3C3CC3CHHHHH/rB:;;;;;s5;s5s6;s7;s1s2s3s7;s4s6s9;s8;s5;s9;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000233901 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C6H5F3N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 173.07220959999995 0 1 AuxInfo=1/0/N:12,9,8,7,11,10,1,2,3,5,6,4/E:(7,8,9)/CRV:2.3,3.3,4.3,5.3,11.2,12.1/rA:17FFFO1NN2C3C3C3CC3CHHHHH/rB:;;;;;s5;s5s6;s7;s1s2s3s7;s4s6s9;s8;s5;s9;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19055.inp" -scrdir="/scratch/" chk=000233901-Freq.chk nprocshared=4 mem=3GB #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 000233901 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 19 19 19 16 14 14 12 12 12 12 12 12 1 1 1 1 1 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 1.0078250 1.0078250 1 1 1 0 2 2 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.002396 0.000675 0.008506 0.002819 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.976112e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 713.7757840402 130 308 130 45 45 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 0 173.07220959999995 AuxInfo=1/0/N:12,9,8,7,11,10,1,2,3,5,6,4/E:(7,8,9)/CRV:2.3,3.3,4.3,5.3,11.2,12.1/rA:17FFFO1NN2C3C3C3CC3CHHHHH/rB:;;;;;s5;s5s6;s7;s1s2s3s7;s4s6s9;s8;s5;s9;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.276942 0.000000 2.276991 2.262976 0.000000 5.096439 5.828473 5.829224 0.000000 3.677941 2.922747 2.922239 4.080760 0.000000 5.100325 4.974006 4.973985 2.356671 2.396035 0.000000 2.421214 2.422511 2.422495 3.627070 1.394925 2.814184 0.000000 4.840506 4.245141 4.244754 3.542882 1.406815 1.318610 2.419850 0.000000 2.816305 3.522049 3.522482 2.407317 2.401070 2.489851 1.370603 2.782980 0.000000 1.400059 1.423062 1.423068 4.941936 2.455445 4.313904 1.505164 3.763597 2.538130 0.000000 4.299655 4.743802 4.744274 1.260373 2.820471 1.444529 2.471720 2.400216 1.483446 3.889511 0.000000 6.138910 5.169593 5.168867 4.822025 2.470926 2.465421 3.766281 1.509600 4.289442 4.918722 3.802849 0.000000 3.988710 2.753668 2.752725 5.102723 1.022557 3.302776 2.109444 2.110479 3.327475 2.613330 3.842599 2.614381 0.000000 2.499024 3.827741 3.828369 2.686229 3.399951 3.478495 2.151107 3.874487 1.091868 2.794854 2.224652 5.381308 4.246875 0.000000 6.963211 6.143732 6.143108 4.785563 3.380641 2.541905 4.545835 2.129986 4.801409 5.828707 3.985496 1.098336 3.675954 5.872432 0.000000 6.363382 5.028616 5.415650 5.492258 2.783064 3.196560 4.105459 2.172130 4.779746 5.088556 4.443875 1.106138 2.673755 5.850509 1.792196 0.000000 6.362999 5.416435 5.027675 5.492430 2.782961 3.196586 4.105288 2.172104 4.779610 5.088372 4.443941 1.106131 2.673649 5.850307 1.792221 1.790240 0.000000 C6H5F3N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 173.07220959999995 AuxInfo=1/0/N:12,9,8,7,11,10,1,2,3,5,6,4/E:(7,8,9)/CRV:2.3,3.3,4.3,5.3,11.2,12.1/rA:17FFFO1NN2C3C3C3CC3CHHHHH/rB:;;;;;s5;s5s6;s7;s1s2s3s7;s4s6s9;s8;s5;s9;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;; 1.3789146 0.6560763 0.4876819 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= 3403 NPrTT= 18033 LenC2= 3153 LenP2D= 11280. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.96D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 128 128 128 128 128 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -714.791589122561 -714.693233383027 0.098355739535 -714.823805934889 -0.130572551863 -712.449644071857 2.374161863032 -714.948154087041 -2.498510015184 -715.017705634472 -0.069551547431 -715.028034181058 -0.010328546586 -715.102787278515 -0.074753097457 -715.112936606930 -0.010149328415 -715.114631427634 -0.001694820704 -715.114693753343 -0.000062325709 -715.114712709758 -0.000018956415 -715.114758577130 -0.000045867372 -715.114751105321 0.000007471809 -715.114759089114 -0.000007983792 -715.114759400404 -0.000000311290 -715.114759418461 -0.000000018057 -715.114759421747 -0.000000003286 -715.114759422499 -0.000000000752 -715.114759422532 -0.000000000032 -715.114759422524 0.000000000008 -715.114759423 21 7.120732246785e+02 -3.110157878262e+03 9.691941101211e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37451906. IVT= 71056 IEndB= 71056 NGot= 402653184 MDV= 366325259 LenX= 366325259 LenY= 366307918 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= 8515 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= 402652880 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37386122. 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= 8515 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= 7.08D-15 1.85D-09 XBig12= 2.33D+02 9.53D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 7.08D-15 1.85D-09 XBig12= 7.22D+01 1.71D+00. 51 vectors produced by pass 2 Test12= 7.08D-15 1.85D-09 XBig12= 3.82D-01 1.00D-01. 51 vectors produced by pass 3 Test12= 7.08D-15 1.85D-09 XBig12= 6.34D-04 4.43D-03. 45 vectors produced by pass 4 Test12= 7.08D-15 1.85D-09 XBig12= 1.44D-07 4.11D-05. 11 vectors produced by pass 5 Test12= 7.08D-15 1.85D-09 XBig12= 9.82D-12 4.46D-07. 3 vectors produced by pass 6 Test12= 7.08D-15 1.85D-09 XBig12= 1.42D-15 8.31D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 263 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 82.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 92.730 -8.892 107.341 -0.001 -0.002 46.144 171.837 -64.310 255.988 -0.003 -0.002 74.881 (Enter /mnt/data/applications/G09/g09/l716.exe) PT456.800S 2017-12-19T01:22:35.000+01:00 -24.34406 -24.33755 -24.33754 -18.75022 -14.10474 -14.02080 -10.19366 -10.03035 -10.02481 -10.01839 -9.95824 -9.93325 -1.22562 -1.15262 -1.14353 -0.97252 -0.94814 -0.85759 -0.78848 -0.70986 -0.69585 -0.62155 -0.60797 -0.57515 -0.55189 -0.55153 -0.53277 -0.49302 -0.44977 -0.43765 -0.42348 -0.42331 -0.41767 -0.40299 -0.39633 -0.39063 -0.38721 -0.38151 -0.37850 -0.35902 -0.35720 -0.30561 -0.24390 -0.24193 -0.21227 -0.11523 -0.08772 -0.01598 0.00800 0.01725 0.02377 0.06528 0.07443 0.10232 0.11224 0.12137 0.13185 0.14381 0.15142 0.16567 0.17587 0.21465 0.21729 0.22859 0.23560 0.24411 0.26043 0.27259 0.29472 0.30628 0.31648 0.33168 0.33810 0.35879 0.36311 0.38703 0.38966 0.42200 0.42326 0.44044 0.49907 0.49915 0.52278 0.54427 0.61474 0.63642 0.64185 0.70401 0.71992 0.73637 0.74319 0.75265 0.76138 0.78359 0.79107 0.82599 0.84836 0.86421 0.90810 0.92090 0.94210 0.96046 0.98777 1.01692 1.02828 1.05422 1.08519 1.09725 1.10339 1.15013 1.22905 1.30515 1.34887 1.38196 1.68627 1.73267 1.84379 2.16764 22.22590 22.39172 22.40230 22.47978 22.58889 22.64596 31.42508 31.49970 41.54895 52.86020 52.90100 53.02824 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 O N N C C C C C C H H H H H -0.133858 -0.155889 -0.155918 -0.197661 -0.408601 0.010503 0.343807 0.149190 -0.368883 0.263861 0.016104 -0.767812 0.347764 0.285123 0.290685 0.240797 0.240789 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 F F F O N N C C C C C C -0.133858 -0.155889 -0.155918 -0.197661 -0.060837 0.010503 0.343807 0.149190 -0.083760 0.263861 0.016104 0.004459 0.00000 7.80830976e-01 -2.22316179e+00 -1.62943623e-04 9.27299668e+01 -8.89218651e+00 1.07340852e+02 -1.01284225e-03 -1.51027036e-03 4.61438887e+01 -9.7625 -0.0010 -0.0001 0.0009 2.1530 7.6160 21.7064 73.3316 102.4312 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 20.1165 73.3197 102.4207 104.3941 145.4031 199.9979 273.3866 289.6144 309.4127 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