Gaussian 09 GINC-KIMIK2119 CBGUSER 000145613 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 186.08591279999996 0 1 AuxInfo=1/0/N:11,8,12,13,7,6,10,9,4,1,2,3,5/E:(10,11,12)/CRV:1.3,2.3,3.3,4.2,5.3,6.3,7.3,13.1/rA:16FFFFN1C3C3C3CC3C3C3C2HHH/rB:;;;;;s6;s6;s1s2s3s6;s4s7;s8;s10s11;s5s7;s8;s11;s12;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5674.inp" -scrdir="/scratch/" chk=000145613.chk nprocshared=8 mem=21GB #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 000145613 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 19 19 19 19 14 12 12 12 12 12 12 12 12 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1 1 1 1 2 0 0 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 (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 4 5 6 6 6 7 7 8 8 10 11 11 12 9 9 9 10 13 7 8 9 10 13 11 14 12 12 15 16 1.3644 1.3643 1.3635 1.3412 1.1594 1.3949 1.3948 1.4952 1.3949 1.4316 1.3949 1.0865 1.3948 1.3949 1.0861 1.0859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 6 6 10 6 6 11 1 1 1 2 2 3 4 4 7 8 8 12 10 10 11 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 8 9 9 10 13 13 11 14 14 2 3 6 3 6 6 7 12 12 12 15 15 11 16 16 120.0001 121.5134 118.4864 120.0022 120.864 119.1337 119.9976 121.3271 118.6753 105.2731 105.7185 113.4786 105.7265 113.4505 112.4744 120.7747 119.2277 119.9976 120.0022 120.0212 119.9766 120.0001 119.9937 120.0062 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A25 A26 5 5 13 13 7 7 2 2 -1 -2 179.9944 estimate D2E/DX2|estimate D2E/DX2 179.9928 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 9 9 7 7 9 9 7 7 7 8 8 8 6 6 13 13 6 6 14 14 4 4 7 7 8 8 15 15 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 10 13 10 13 11 14 11 14 1 2 3 1 2 3 4 12 4 12 12 15 12 15 11 16 11 16 10 16 10 16 -0.0047 179.9195 179.9848 -0.0909 -0.0047 179.9982 -179.9946 0.0083 -179.9928 -59.8951 60.0511 -0.0031 120.0947 -119.9591 179.9719 0.0142 0.0463 -179.9113 0.0047 -179.9906 -179.9981 0.0066 -179.9725 0.02 -0.0142 179.9783 0.0047 -179.9878 -180.0 0.0075 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 82 100 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= 3570 NPrTT= 19197 LenC2= 3322 LenP2D= 12017. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 5.62D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00829 0.01630 0.02155 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.06967 0.08226 0.10703 0.10886 0.15487 0.15966 0.16009 0.19100 0.21729 0.23416 0.24468 0.25000 0.25002 0.25036 0.25310 0.29948 0.35094 0.35259 0.35276 0.37525 0.39353 0.42332 0.42470 0.45556 0.46003 0.46542 0.47051 0.48342 0.50494 0.52185 0.52780 1.18877 RFO step: Lambda=-1.53942445D-07. 1 2 0.00020284 0.00000003 0.00000003 0.00000001 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 A26 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 2.66924 2.67537 2.67556 2.63702 2.25688 2.70068 2.66241 2.85527 2.67769 2.71483 2.67174 2.06428 2.65143 2.66394 2.06666 2.06587 2.10411 2.09109 2.08798 2.04508 2.15674 2.08137 2.09939 2.08465 2.09914 1.85841 1.85835 1.95747 1.85775 1.96216 1.96205 2.06302 2.07056 2.14961 2.10231 2.09131 2.08956 2.06588 2.08726 2.13005 3.16347 3.15080 -0.00005 3.14145 -3.14149 0.00001 0.00004 -3.14158 3.14148 -0.00014 -3.14087 -1.04722 1.04883 0.00087 2.09452 -2.09261 3.14159 0.00002 0.00009 -3.14148 -0.00001 3.14157 -3.14157 0.00002 -3.14156 0.00003 0.00001 -3.14159 -0.00002 3.14158 3.14158 0.00000 -0.00015 -0.00004 -0.00007 0.00016 -0.00005 0.00006 0.00001 0.00011 -0.00007 0.00004 0.00003 0.00003 0.00002 0.00003 0.00000 0.00002 -0.00003 0.00003 0.00000 0.00000 -0.00004 0.00003 0.00003 -0.00001 -0.00002 -0.00003 -0.00003 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00003 0.00004 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00007 -0.00008 0.00004 -0.00009 0.00004 0.00009 0.00012 -0.00001 0.00000 0.00005 -0.00003 0.00001 0.00002 -0.00001 0.00000 -0.00011 0.00005 0.00007 0.00005 -0.00008 0.00003 0.00009 0.00001 -0.00009 -0.00003 -0.00001 0.00018 -0.00005 -0.00004 -0.00006 0.00006 -0.00009 0.00003 -0.00005 0.00004 0.00001 0.00000 0.00001 -0.00001 -0.00005 0.00011 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00005 -0.00009 -0.00003 0.00003 -0.00010 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00027 -0.00002 -0.00007 0.00035 0.00001 0.00012 -0.00007 0.00017 -0.00018 0.00008 0.00003 0.00013 0.00002 0.00007 0.00001 0.00004 -0.00003 0.00011 -0.00008 -0.00009 -0.00006 0.00015 0.00008 -0.00005 -0.00003 -0.00011 -0.00010 -0.00017 0.00018 0.00009 0.00011 -0.00010 -0.00009 0.00019 -0.00005 -0.00005 0.00010 -0.00011 -0.00003 0.00014 -0.00038 -0.00010 0.00000 0.00005 -0.00001 0.00004 0.00000 -0.00001 0.00001 0.00001 -0.00017 -0.00037 0.00000 -0.00018 -0.00038 -0.00001 0.00000 0.00000 -0.00004 -0.00004 -0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00033 -0.00009 -0.00016 0.00039 -0.00009 0.00017 0.00002 0.00028 -0.00019 0.00008 0.00008 0.00010 0.00003 0.00008 0.00000 0.00004 -0.00014 0.00016 -0.00002 -0.00004 -0.00014 0.00018 0.00017 -0.00004 -0.00013 -0.00014 -0.00010 0.00001 0.00013 0.00005 0.00005 -0.00004 -0.00018 0.00021 -0.00009 -0.00001 0.00011 -0.00011 -0.00002 0.00013 -0.00043 0.00000 0.00001 0.00005 -0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00002 -0.00018 -0.00032 -0.00009 -0.00021 -0.00035 -0.00011 0.00001 0.00000 -0.00003 -0.00004 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 2.66891 2.67528 2.67541 2.63741 2.25679 2.70084 2.66243 2.85555 2.67749 2.71491 2.67181 2.06438 2.65146 2.66403 2.06666 2.06592 2.10397 2.09125 2.08797 2.04504 2.15660 2.08154 2.09956 2.08461 2.09902 1.85827 1.85825 1.95748 1.85788 1.96221 1.96209 2.06298 2.07038 2.14982 2.10221 2.09130 2.08967 2.06577 2.08723 2.13018 3.16305 3.15080 -0.00003 3.14150 -3.14150 0.00003 0.00003 3.14159 3.14150 -0.00013 -3.14105 -1.04754 1.04875 0.00067 2.09417 -2.09272 -3.14159 0.00002 0.00006 -3.14152 -0.00001 3.14159 -3.14157 0.00002 -3.14158 0.00002 0.00000 -3.14159 -0.00001 3.14158 3.14158 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000162 0.000037 0.000644 0.000203 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.303412e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 3 4 5 6 6 6 7 7 8 8 10 11 11 12 9 9 9 10 13 7 8 9 10 13 11 14 12 12 15 16 1.4125 1.4157 1.4158 1.3955 1.1943 1.4291 1.4089 1.5109 1.417 1.4366 1.4138 1.0924 1.4031 1.4097 1.0936 1.0932 -DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 7 7 8 6 6 10 6 6 11 1 1 1 2 2 3 4 4 7 8 8 12 10 10 11 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 8 9 9 10 13 13 11 14 14 2 3 6 3 6 6 7 12 12 12 15 15 11 16 16 120.5565 119.8108 119.6327 117.1744 123.5721 119.2535 120.2861 119.4419 120.2721 106.4793 106.4756 112.1548 106.4412 112.4234 112.417 118.2021 118.6344 123.1635 120.4533 119.8235 119.7232 118.3662 119.5911 122.0427 -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 A25 5 13 7 2 -1 181.2535 -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 9 9 7 7 9 9 7 7 7 8 8 8 6 6 13 13 6 6 14 14 4 4 7 7 8 8 15 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 10 13 10 13 11 14 11 14 1 2 3 1 2 3 4 12 4 12 12 15 12 15 11 16 11 16 10 16 10 -0.0027 179.9916 -179.994 0.0003 0.0025 180.0005 179.9938 -0.0082 -179.9586 -60.0014 60.0935 0.05 120.0072 -119.8978 -180.0001 0.0011 0.0053 -179.9935 -0.0006 179.9989 -179.9986 0.0009 -179.998 0.0015 0.0007 -179.9998 -0.001 179.9995 179.9995 -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 0 186.08591279999996 AuxInfo=1/0/N:11,8,12,13,7,6,10,9,4,1,2,3,5/E:(10,11,12)/CRV:1.3,2.3,3.3,4.2,5.3,6.3,7.3,13.1/rA:16FFFFN1C3C3C3CC3C3C3C2HHH/rB:;;;;;s6;s6;s1s2s3s6;s4s7;s8;s10s11;s5s7;s8;s11;s12;/rC:;;;;;;;;;;;;;;;; 0.000000 2.168849 0.000000 2.174578 2.174609 0.000000 6.026385 5.264861 5.246098 0.000000 4.988578 3.434286 3.423969 3.522389 0.000000 2.392260 2.391790 2.377668 3.645821 3.516628 0.000000 3.690277 3.024122 3.007237 2.378869 2.590978 1.394899 0.000000 2.704185 3.452088 3.438674 4.130946 4.846138 1.394835 2.415982 0.000000 1.364449 1.364343 1.363475 4.901020 3.631784 1.495192 2.522235 2.484063 0.000000 4.806585 4.331994 4.313374 1.341230 3.489728 2.416033 1.394864 2.789799 3.797745 0.000000 4.098459 4.640888 4.624436 3.633763 5.380495 2.415922 2.789670 1.394864 3.772455 2.415983 0.000000 4.969182 4.996265 4.977524 2.360383 4.826633 2.789729 2.415922 2.416033 4.284582 1.394835 1.394899 0.000000 4.264352 2.991579 2.977430 2.779813 1.159405 2.458450 1.431573 3.732072 2.911196 2.437084 4.221135 3.718006 0.000000 2.343217 3.691264 3.682268 5.217088 5.680719 2.168364 3.409314 1.086468 2.700589 3.876057 2.140197 3.391494 4.622989 0.000000 4.716738 5.529416 5.513781 4.510976 6.466535 3.400275 3.875736 2.154315 4.637543 3.400024 1.086067 2.153872 5.307188 2.459616 0.000000 6.023761 6.054895 6.035499 2.602767 5.635506 3.875644 3.399953 3.400126 5.370461 2.153871 2.154061 1.085915 4.589124 4.284655 2.480606 0.000000 1.2064861 0.7062103 0.4837681 -10.17250 -10.04367 -9.99603 -9.98370 -9.96708 -9.96174 -9.96085 -9.95886 -1.24166 -1.18115 -1.14779 -1.14345 -0.87840 -0.85635 -0.77258 -0.75457 -0.67945 -0.63407 -0.61292 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0.00089 -0.00033 -0.00201 -0.00004 -0.00006 -0.00020 -0.00019 -0.00047 0.00021 0.00260 -0.00115 -0.00160 0.00082 0.00221 0.00166 -0.00095 0.00272 0.01683 0.00577 -0.00040 0.01751 0.01423 -0.00297 0.01592 -0.01375 0.00355 -0.00725 -0.01635 -0.00343 0.00017 0.01551 0.00435 -0.04607 -0.09398 0.00046 -0.00298 -0.02574 0.10078 0.00013 -0.11484 -0.02580 0.02926 -0.00092 0.00067 -0.06767 -0.00042 0.05212 -0.03549 0.00037 0.00004 0.00018 0.00001 -0.18227 0.00020 -0.38476 -0.45683 0.02973 -0.04770 -0.52206 -0.56974 0.19432 -0.00055 -0.16662 -0.82922 -0.21477 -0.77053 0.00396 -0.65506 0.11314 -0.71464 0.00155 -0.00146 1.15377 0.95621 -0.42261 -1.76691 -0.00292 0.09564 1.65828 0.10724 -0.49390 -0.35233 0.00172 0.10947 0.49286 0.01331 -1.57921 0.08268 -1.18504 0.01086 0.57775 -2.18223 -1.93257 0.00976 1.03059 0.82726 1.30421 1.22163 -0.16868 0.00396 -0.61590 0.15228 -0.38815 0.07350 -1.62096 -0.00692 0.23221 -0.03265 -0.90257 0.89882 0.27814 0.04609 0.23952 0.87361 -0.01904 -0.91531 1.92434 -0.54090 -2.11831 2.80384 -1.01369 -2.18834 0.00721 -0.13978 -0.05246 -0.27565 -0.06046 0.05675 -0.03244 -0.17127 -0.02359 0.05973 0.00041 0.04125 0.03555 0.00035 0.00372 -0.01699 0.02698 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 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 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 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 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 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.13097 0.86126 1.02936 0.90011 1.30477 1.21941 1.41200 0.42209 0.36568 0.49674 1.13099 0.86125 1.02977 0.90625 1.38510 1.32451 1.22223 0.47038 0.43473 0.36867 1.13099 0.86125 1.02975 0.90603 1.38971 1.32385 1.21875 0.47257 0.43456 0.36618 1.13095 0.86132 1.02819 0.90674 1.27590 1.27045 1.39026 0.39595 0.39141 0.48513 1.16041 0.82958 0.95281 0.75994 0.83297 1.07142 0.81745 0.18758 0.14574 0.20097 1.17423 0.81387 0.75713 0.40446 0.87981 0.94398 0.82772 -0.07430 -0.11533 0.21783 1.17419 0.81392 0.75244 0.39582 0.92975 0.89365 0.85289 -0.11865 -0.03873 0.22383 1.17433 0.81402 0.75270 0.56584 0.94911 0.93639 0.75418 0.09467 0.12235 0.21869 1.17467 0.81376 0.81944 0.26614 0.91955 0.72228 0.72147 0.10817 0.09281 0.08010 1.17439 0.81385 0.78252 0.25514 0.84923 0.84780 0.83839 -0.00701 0.02798 0.17219 1.17439 0.81411 0.76039 0.50406 0.92298 0.95588 0.74199 -0.04527 0.11508 0.22275 1.17433 0.81411 0.75557 0.53384 0.96664 0.90835 0.76963 0.17796 0.02822 0.23579 1.17447 0.81361 0.77756 0.27959 0.82672 0.94645 0.81362 0.23663 0.15069 0.19659 0.51284 0.20454 0.51606 0.22669 0.51150 0.21283 -3.2923 -5.7138 -0.0059 6.5945 -72.5924 -75.0021 -72.9512 4.0681 0.0036 -0.0074 0.9228 -1.4869 0.5640 4.0681 0.0036 -0.0074 -18.6468 -54.2528 -0.0164 -9.7227 -12.5863 0.0723 0.9813 6.4981 0.0076 0.0026 -1347.8980 -1026.9739 -136.6522 45.8825 0.2046 -1.6140 -0.0654 -0.0492 0.0086 -377.0969 -259.2450 -190.6512 0.0286 -0.0238 -13.5686 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.08591279999996 AuxInfo=1/0/N:11,8,12,13,7,6,10,9,4,1,2,3,5/E:(10,11,12)/CRV:1.3,2.3,3.3,4.2,5.3,6.3,7.3,13.1/rA:16FFFFN1C3C3C3CC3C3C3C2HHH/rB:;;;;;s6;s6;s1s2s3s6;s4s7;s8;s10s11;s5s7;s8;s11;s12;/rC:;;;;;;;;;;;;;;;; 0.000000 2.265840 0.000000 2.265865 2.267956 0.000000 6.116661 5.307819 5.308482 0.000000 5.166884 3.546026 3.547683 3.507440 0.000000 2.426473 2.432942 2.432934 3.701895 3.631558 0.000000 3.752134 3.041912 3.042594 2.413293 2.630731 1.429136 0.000000 2.741495 3.516340 3.515587 4.188381 4.961693 1.408889 2.464685 0.000000 1.412501 1.415747 1.415847 4.957118 3.759372 1.510943 2.544084 2.524478 0.000000 4.852917 4.359186 4.359532 1.395452 3.535791 2.428973 1.416971 2.792930 3.821942 0.000000 4.154498 4.710957 4.710292 3.686928 5.476753 2.448056 2.848477 1.413822 3.827941 2.415640 0.000000 5.045848 5.066257 5.066056 2.406754 4.899471 2.838836 2.480234 2.450807 4.349710 1.403079 1.409698 0.000000 4.375255 3.044146 3.045592 2.778581 1.194287 2.525278 1.436625 3.801547 2.976901 2.461960 4.283947 3.771871 0.000000 2.340027 3.740910 3.739777 5.280747 5.795057 2.165923 3.450017 1.092368 2.717127 3.885295 2.179279 3.440439 4.686591 0.000000 4.770269 5.607588 5.606671 4.572961 6.570117 3.436343 3.942098 2.175514 4.698871 3.410007 1.093630 2.170724 5.377515 2.508393 0.000000 6.113467 6.125934 6.125719 2.625991 5.678362 3.931736 3.457402 3.453529 5.442670 2.163010 2.194910 1.093214 4.624965 4.360938 2.532041 0.000000 1.1476870 0.6877054 0.4690283 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= 134 134 134 134 134 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 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= 3570 NPrTT= 19197 LenC2= 3304 LenP2D= 11921. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 5.92D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 133 133 133 133 133 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -759.729588067267 -759.695707820845 0.033880246422 -759.869882315119 -0.174174494275 -759.868898994948 0.000983320172 -759.914424005743 -0.045525010796 -759.916312530195 -0.001888524451 -759.916519600075 -0.000207069880 -759.916529103478 -0.000009503403 -759.916530145771 -0.000001042293 -759.916494150691 0.000035995080 -759.916494271008 -0.000000120317 -759.916494189546 0.000000081462 -759.916494319390 -0.000000129844 -759.916494327782 -0.000000008392 -759.916494327978 -0.000000000196 -759.916494328015 -0.000000000037 -759.916494328005 0.000000000010 -759.916494328 17 7.574467486711e+02 -3.359287065267e+03 1.057120094140e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44760168. IVT= 75974 IEndB= 75974 NGot= 2818572288 MDV= 2775097729 LenX= 2775097729 LenY= 2775078792 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.29529399e+00 -2.24799530e+00 -2.31255995e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 9 9 9 9 7 6 6 6 6 6 6 6 6 1 1 1 0.016840192 -0.038486064 0.000550743 0.006367491 0.023564356 -0.037851619 0.007766732 0.023605764 0.038679305 -0.024531332 0.029870868 -0.000023088 0.020558196 0.074078896 0.000058685 0.007695159 -0.019313534 -0.001169093 0.004837555 0.029095861 0.000031556 0.006405258 -0.010333507 -0.000069478 -0.017532425 -0.001799733 -0.000153029 0.013110100 -0.033387367 0.000092816 -0.004405787 -0.004653415 0.000071898 -0.013740123 -0.003324947 -0.000030340 -0.020663030 -0.064537240 -0.000154720 0.005383633 -0.000659170 -0.000028024 -0.001952932 -0.004624015 0.000006642 -0.006138687 0.000903248 -0.000012255 0.074078896 0.021058631 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -759.930315811481 -759.930740730734 -0.000424919252 -759.930747067867 -0.000006337134 -759.930748134953 -0.000001067085 -759.930749809876 -0.000001674924 -759.930726494370 0.000023315506 -759.930726604343 -0.000000109973 -759.930726562636 0.000000041707 -759.930726620184 -0.000000057548 -759.930726621633 -0.000000001449 -759.930726621763 -0.000000000131 -759.930726621787 -0.000000000024 -759.930726622 12 7.565010338674e+02 -3.328443157350e+03 1.042385413431e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44760168. IVT= 75974 IEndB= 75974 NGot= 2818572288 MDV= 2775097729 LenX= 2775097729 LenY= 2775078792 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= 9316 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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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 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 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 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 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 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.13103 0.86123 1.03141 0.90984 1.30973 1.19296 1.40817 0.43533 0.37750 0.50094 1.13104 0.86122 1.03223 0.91572 1.38997 1.31481 1.19976 0.47981 0.44332 0.38074 1.13105 0.86122 1.03223 0.91571 1.39023 1.31514 1.19914 0.47999 0.44355 0.38042 1.13100 0.86129 1.02957 0.91475 1.27213 1.24995 1.39145 0.41302 0.40349 0.49521 1.16050 0.82953 0.96003 0.77956 0.81985 1.05292 0.81004 0.20074 0.15257 0.21248 1.17430 0.81391 0.75621 0.43560 0.86317 0.93210 0.82240 -0.10378 -0.12236 0.22626 1.17424 0.81397 0.75076 0.42212 0.91532 0.88631 0.84375 -0.13472 -0.05329 0.22524 1.17437 0.81405 0.75282 0.57797 0.94142 0.92766 0.75017 0.09731 0.11982 0.22065 1.17486 0.81371 0.81266 0.35841 0.89321 0.69786 0.69805 0.10484 0.08964 0.07781 1.17451 0.81383 0.78209 0.32759 0.82987 0.82780 0.82914 -0.01695 0.01871 0.18262 1.17442 0.81414 0.76033 0.52001 0.91255 0.95060 0.73733 -0.04396 0.11339 0.22646 1.17436 0.81413 0.75578 0.54536 0.96305 0.89874 0.76606 0.16285 0.03532 0.23385 1.17452 0.81369 0.78011 0.30119 0.81167 0.93635 0.80209 0.24261 0.12966 0.20123 0.50916 0.21047 0.51217 0.23346 0.50659 0.21672 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 F F F F N C C C C C C C C H H H -0.158145 -0.148619 -0.148675 -0.161854 0.021776 0.202182 0.156296 -0.376227 0.278939 0.230781 -0.165275 -0.349508 -0.193107 0.280371 0.254367 0.276698 0.00000 -1.26281824e+00 -2.34683237e+00 -9.65442776e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2098 -5.9651 -0.0025 6.7738 -73.2169 -75.1592 -73.5272 5.0400 -0.0029 0.0021 0.7509 -1.1914 0.4406 5.0400 -0.0029 0.0021 -20.7596 -57.6126 -0.0527 -9.2000 -14.8653 -0.0334 0.7818 6.1920 -0.0089 -0.0163 -1379.8941 -1074.3948 -143.6845 57.5162 -0.5475 8.3441 0.0689 -0.5975 0.0610 -389.6854 -267.0918 -199.7003 0.0895 -0.1772 -12.1147 0 -759.9307266 8.702E-9 6.592E-5 0.5582395,-0.8858033,0.3275638,3.7471359,-0.0021929,0.0015851 C01 [X(C8H3F4N1)] -1.2628182 -2.3468324 -0.0009654 @ -0.000061865 0.000146780 -0.000001216 -0.000001887 -0.000028209 0.000027719 -0.000011312 -0.000039071 -0.000052194 -0.000122968 0.000101884 -0.000000255 -0.000018690 -0.000049154 -0.000005769 -0.000009918 -0.000036755 0.000000254 -0.000176003 -0.000004007 -0.000001347 -0.000009326 0.000060365 -0.000002440 0.000177808 -0.000020245 0.000025810 0.000224537 -0.000123812 -0.000000190 -0.000003241 -0.000051416 -0.000001036 -0.000039002 -0.000000815 0.000000571 0.000020719 0.000087011 0.000009766 0.000027632 -0.000023868 -0.000000041 0.000018457 -0.000011336 0.000000278 -0.000014943 -0.000007354 0.000000090 186.08591279999996 AuxInfo=1/0/N:11,8,12,13,7,6,10,9,4,1,2,3,5/E:(10,11,12)/CRV:1.3,2.3,3.3,4.2,5.3,6.3,7.3,13.1/rA:16FFFFN1C3C3C3CC3C3C3C2HHH/rB:;;;;;s6;s6;s1s2s3s6;s4s7;s8;s10s11;s5s7;s8;s11;s12;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000145613 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C8H3F4N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 186.08591279999996 0 1 AuxInfo=1/0/N:11,8,12,13,7,6,10,9,4,1,2,3,5/E:(10,11,12)/CRV:1.3,2.3,3.3,4.2,5.3,6.3,7.3,13.1/rA:16FFFFN1C3C3C3CC3C3C3C2HHH/rB:;;;;;s6;s6;s1s2s3s6;s4s7;s8;s10s11;s5s7;s8;s11;s12;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1149.inp" -scrdir="/scratch/" chk=000145613-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 000145613 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 19 19 19 19 14 12 12 12 12 12 12 12 12 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1 1 1 1 2 0 0 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 (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| 0.000245 0.000067 0.001892 0.000592 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.054921e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 769.6260095824 136 324 136 47 47 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 0 186.08591279999996 AuxInfo=1/0/N:11,8,12,13,7,6,10,9,4,1,2,3,5/E:(10,11,12)/CRV:1.3,2.3,3.3,4.2,5.3,6.3,7.3,13.1/rA:16FFFFN1C3C3C3CC3C3C3C2HHH/rB:;;;;;s6;s6;s1s2s3s6;s4s7;s8;s10s11;s5s7;s8;s11;s12;/rC:;;;;;;;;;;;;;;;; 0.000000 2.265840 0.000000 2.265865 2.267955 0.000000 6.116661 5.307819 5.308481 0.000000 5.166884 3.546026 3.547682 3.507440 0.000000 2.426474 2.432942 2.432935 3.701894 3.631559 0.000000 3.752134 3.041913 3.042593 2.413292 2.630731 1.429136 0.000000 2.741495 3.516341 3.515586 4.188381 4.961694 1.408889 2.464685 0.000000 1.412501 1.415747 1.415846 4.957118 3.759372 1.510944 2.544084 2.524479 0.000000 4.852917 4.359186 4.359532 1.395451 3.535791 2.428973 1.416971 2.792930 3.821942 0.000000 4.154498 4.710958 4.710292 3.686928 5.476753 2.448056 2.848477 1.413822 3.827942 2.415640 0.000000 5.045849 5.066257 5.066055 2.406754 4.899470 2.838836 2.480234 2.450807 4.349710 1.403079 1.409698 0.000000 4.375256 3.044146 3.045592 2.778580 1.194287 2.525279 1.436626 3.801547 2.976902 2.461960 4.283947 3.771871 0.000000 2.340028 3.740911 3.739777 5.280746 5.795057 2.165923 3.450017 1.092368 2.717128 3.885295 2.179279 3.440439 4.686592 0.000000 4.770270 5.607588 5.606671 4.572961 6.570117 3.436343 3.942098 2.175514 4.698872 3.410006 1.093629 2.170723 5.377515 2.508392 0.000000 6.113467 6.125934 6.125719 2.625991 5.678363 3.931735 3.457402 3.453530 5.442671 2.163010 2.194910 1.093214 4.624966 4.360938 2.532040 0.000000 C8H3F4N C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.08591279999996 AuxInfo=1/0/N:11,8,12,13,7,6,10,9,4,1,2,3,5/E:(10,11,12)/CRV:1.3,2.3,3.3,4.2,5.3,6.3,7.3,13.1/rA:16FFFFN1C3C3C3CC3C3C3C2HHH/rB:;;;;;s6;s6;s1s2s3s6;s4s7;s8;s10s11;s5s7;s8;s11;s12;/rC:;;;;;;;;;;;;;;;; 1.1476871 0.6877054 0.4690283 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= 3570 NPrTT= 19197 LenC2= 3304 LenP2D= 11921. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 5.92D-04 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 134 134 134 134 134 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -759.741018777482 -759.671637911177 0.069380866304 -759.881091799595 -0.209453888418 -759.880648081328 0.000443718267 -759.927681947178 -0.047033865850 -759.930450626055 -0.002768678877 -759.930720180853 -0.000269554798 -759.930737001415 -0.000016820562 -759.930738790399 -0.000001788984 -759.930754525553 -0.000015735154 -759.930754542595 -0.000000017042 -759.930754577057 -0.000000034462 -759.930754636011 -0.000000058954 -759.930754660261 -0.000000024251 -759.930754660489 -0.000000000227 -759.930754660500 -0.000000000011 -759.930754660502 -0.000000000002 -759.930754661 17 7.565008921296e+02 -3.328442975715e+03 1.042385319342e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760116. IVT= 75922 IEndB= 75922 NGot= 939524096 MDV= 896049589 LenX= 896049589 LenY= 896030652 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= 9316 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= 939523796 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44689250. 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= 9316 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= 8.20D-15 1.96D-09 XBig12= 3.31D+02 1.18D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 8.20D-15 1.96D-09 XBig12= 1.40D+02 3.79D+00. 48 vectors produced by pass 2 Test12= 8.20D-15 1.96D-09 XBig12= 1.27D+00 2.12D-01. 48 vectors produced by pass 3 Test12= 8.20D-15 1.96D-09 XBig12= 1.05D-03 7.39D-03. 45 vectors produced by pass 4 Test12= 8.20D-15 1.96D-09 XBig12= 3.95D-07 6.74D-05. 13 vectors produced by pass 5 Test12= 8.20D-15 1.96D-09 XBig12= 6.96D-11 1.12D-06. 3 vectors produced by pass 6 Test12= 8.20D-15 1.96D-09 XBig12= 1.33D-14 2.55D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 253 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 89.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 98.924 7.778 125.995 0.000 0.001 42.956 191.640 17.300 287.866 0.000 0.005 67.821 (Enter /mnt/data/applications/G09/g09/l716.exe) PT498.300S 2017-07-21T15:18:03.000+02:00 -24.32703 -24.32022 -24.32019 -24.31914 -14.04379 -10.17719 -10.04740 -10.00483 -9.99399 -9.97585 -9.97037 -9.96964 -9.96759 -1.20914 -1.15223 -1.13399 -1.12841 -0.86807 -0.84848 -0.77076 -0.75191 -0.68028 -0.63361 -0.60554 -0.56563 -0.53938 -0.53458 -0.52806 -0.49480 -0.48415 -0.46554 -0.44382 -0.40943 -0.40932 -0.40376 -0.39308 -0.38981 -0.38050 -0.37081 -0.36731 -0.36149 -0.35432 -0.34337 -0.32420 -0.32037 -0.28719 -0.27166 -0.12866 -0.09865 -0.04232 -0.00958 -0.00105 0.01741 0.03069 0.03201 0.08576 0.09819 0.10391 0.10407 0.11861 0.15007 0.16692 0.18860 0.21800 0.21948 0.22999 0.24459 0.26027 0.26929 0.27791 0.29598 0.31324 0.31611 0.32587 0.33215 0.33384 0.34810 0.36167 0.37432 0.38307 0.38440 0.40413 0.41031 0.42097 0.44620 0.48538 0.51396 0.53164 0.55920 0.58055 0.59833 0.62479 0.64222 0.68179 0.70746 0.74302 0.76625 0.78906 0.82644 0.86299 0.87911 0.89722 0.89801 0.92133 0.94070 0.95105 0.96618 0.99386 1.01285 1.03734 1.07224 1.07679 1.11331 1.12375 1.13799 1.17058 1.24650 1.34408 1.39733 1.76312 1.84538 1.89669 2.17491 22.16199 22.37503 22.48450 22.50825 22.57382 22.60356 22.63556 22.71618 31.46461 52.88454 52.92006 52.94928 53.04492 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 F F F F N C C C C C C C C H H H -0.158165 -0.148625 -0.148680 -0.161852 0.021759 0.202163 0.156239 -0.376243 0.278990 0.230776 -0.165271 -0.349511 -0.193066 0.280410 0.254378 0.276698 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 F F F F N C C C C C C C C -0.158165 -0.148625 -0.148680 -0.161852 0.021759 0.202163 0.156239 -0.095833 0.278990 0.230776 0.089107 -0.072813 -0.193066 0.00000 -1.13007540e+00 -2.41352788e+00 -2.77277092e-04 9.89237613e+01 7.77790639e+00 1.25994536e+02 2.37235799e-04 7.69053402e-04 4.29555351e+01 -7.2775 -0.0013 -0.0003 0.0006 7.1036 11.6876 32.7055 79.6076 120.6331 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 32.2520 79.5999 120.6329 145.5408 178.6897 232.9005 299.1503 299.6663 311.6765 386.3674 414.4469 450.1405 468.7205 494.0690 556.9990 562.3160 608.9204 611.8857 642.5293 742.1490 776.5471 809.2420 860.1956 920.2080 987.9486 1000.6253 1013.2540 1067.0589 1090.3350 1176.5915 1206.5316 1237.7868 1288.7666 1377.4103 1448.5115 1466.5590 1580.9481 1613.4616 2195.7107 3164.6444 3183.9813 3194.1635 14.6099 11.4930 14.6140 7.5488 13.0144 6.0219 11.9585 8.6907 15.3229 9.6781 7.1739 11.4018 8.2680 13.7026 9.4710 4.2292 7.1252 7.1399 13.6290 3.1068 6.7954 1.6493 9.4434 1.3813 1.4247 7.4291 6.9174 3.1297 4.1795 1.4828 2.1343 2.3298 3.2562 10.5701 3.1909 3.1341 7.3078 7.6356 12.6296 1.0885 1.0932 1.0990 0.0090 0.0429 0.1253 0.0942 0.2448 0.1925 0.6305 0.4598 0.8770 0.8512 0.7260 1.3612 1.0702 1.9707 1.7312 0.7879 1.5566 1.5750 3.3151 1.0082 2.4143 0.6364 4.1169 0.6891 0.8193 4.3826 4.1844 2.0995 2.9275 1.2094 1.8306 2.1031 3.1865 11.8157 3.9447 3.9716 10.7615 11.7114 35.8749 6.4230 6.5296 6.6063 0.4503 0.1907 0.8619 0.1552 1.7798 0.5849 6.2184 0.1313 0.1977 0.2405 0.3517 3.0946 3.6902 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