Gaussian 09 GINC-KIMIK2031 CBGUSER 000140862 EM64L-G09RevD.01 15-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 120.107 0 1 AuxInfo=1/0/N:9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.2,2.2,3.2,4.2,5.3,6.3,7.3,8.3,9.3,10.3/rA:16C3C3C3C3C3C3C2C2C2C2HHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s2;s7;s8;s3;s4;s5;s6;s9;s10;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18629.inp" -scrdir="/scratch/" chk=000140862.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 000140862 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 2 2 3 3 4 4 5 5 6 7 8 9 10 2 3 7 4 8 5 11 6 12 6 13 14 9 10 15 16 1.3949 1.3949 1.4329 1.3949 1.433 1.3949 1.0876 1.3949 1.0876 1.3948 1.0861 1.0862 1.1987 1.1986 1.065 1.065 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 4 1 1 5 2 2 6 3 3 6 4 4 5 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 3 7 7 4 8 8 5 11 11 6 12 12 6 13 13 5 14 14 119.9966 121.6214 118.3821 119.9966 121.6248 118.3787 120.0013 120.9976 119.0011 120.0048 121.0028 118.9923 120.0022 120.0076 119.9903 119.9986 120.0183 119.983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A19 A20 A21 A22 A23 A24 A25 A26 1 2 7 8 1 2 7 8 7 8 9 10 7 8 9 10 9 10 15 16 9 10 15 16 10 9 16 15 10 9 16 15 -1 -1 -1 -1 -2 -2 -2 -2 179.9908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.994 179.9854 179.9789 179.9925 180.0025 180.0064 179.9987 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 3 3 7 7 2 2 7 7 1 1 8 8 1 1 11 11 2 2 12 12 3 3 13 13 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 4 8 4 8 5 11 5 11 6 12 6 12 6 13 6 13 5 14 5 14 4 14 4 14 0.0047 -179.9717 179.9764 0.0 -0.0047 179.988 -179.9773 0.0154 0.0 -179.9879 179.9772 -0.0107 0.0 179.996 -179.9929 0.0031 -0.0047 -179.9973 179.9834 -0.0092 0.0047 179.9973 -179.9912 0.0014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 76 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 13758 LenC2= 2529 LenP2D= 9460. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 7.42D-04 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00566 0.00566 0.00567 0.02156 0.02156 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.03276 0.04752 0.04752 0.04753 0.08198 0.13668 0.16000 0.16000 0.16012 0.21796 0.22000 0.23944 0.24472 0.25000 0.35040 0.35095 0.35262 0.35272 0.37309 0.37871 0.38039 0.40565 0.42304 0.42308 0.45825 0.46474 0.46493 0.49336 1.03601 1.05506 RFO step: Lambda=-8.77706680D-08. 1 2 3 0.00152168 0.00000530 0.00000000 0.00000474 0.00000000 0.00000000 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 2.71842 2.68895 2.71060 2.68895 2.71060 2.66248 2.06828 2.66248 2.06828 2.67526 2.06934 2.06934 2.33349 2.33349 2.03030 2.03030 2.07875 2.11305 2.09138 2.07875 2.11305 2.09139 2.11081 2.06989 2.10248 2.11081 2.06989 2.10248 2.09362 2.09233 2.09723 2.09362 2.09233 2.09723 3.15114 3.15116 3.13135 3.13174 3.14163 3.14153 3.14199 3.14087 0.00000 -3.14157 3.14157 -0.00001 -0.00001 3.14158 -3.14157 0.00001 0.00001 -3.14158 3.14158 -0.00001 0.00001 3.14159 -3.14158 0.00000 -0.00001 -3.14159 3.14158 0.00000 0.00000 3.14158 -3.14158 0.00000 0.00002 -0.00007 -0.00001 -0.00007 -0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00005 -0.00001 -0.00001 -0.00012 -0.00012 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 -0.00003 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00003 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 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 0.00001 0.00001 0.00004 0.00004 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00014 -0.00001 -0.00014 -0.00001 -0.00004 0.00003 -0.00004 0.00003 0.00012 -0.00002 -0.00002 -0.00012 -0.00012 -0.00002 -0.00002 0.00002 -0.00014 0.00012 0.00002 -0.00013 0.00011 -0.00001 0.00006 -0.00005 -0.00001 0.00006 -0.00006 -0.00002 0.00011 -0.00009 -0.00001 0.00011 -0.00009 -0.00032 -0.00054 0.00228 -0.00161 -0.00025 0.00042 -0.00331 0.00590 0.00000 0.00000 0.00002 0.00002 0.00002 0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00004 -0.00014 0.00001 -0.00014 0.00001 -0.00004 0.00003 -0.00004 0.00003 0.00012 -0.00003 -0.00003 -0.00013 -0.00013 -0.00002 -0.00002 0.00002 -0.00014 0.00011 0.00002 -0.00013 0.00010 -0.00001 0.00007 -0.00007 -0.00001 0.00007 -0.00007 -0.00002 0.00011 -0.00010 -0.00001 0.00011 -0.00010 -0.00031 -0.00053 0.00232 -0.00157 -0.00025 0.00042 -0.00331 0.00589 0.00000 0.00000 0.00002 0.00002 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00000 2.71846 2.68880 2.71060 2.68880 2.71060 2.66244 2.06831 2.66244 2.06831 2.67538 2.06932 2.06932 2.33336 2.33336 2.03028 2.03028 2.07877 2.11291 2.09150 2.07877 2.11292 2.09149 2.11081 2.06997 2.10241 2.11081 2.06997 2.10241 2.09361 2.09244 2.09713 2.09361 2.09244 2.09714 3.15083 3.15063 3.13366 3.13017 3.14139 3.14195 3.13868 3.14676 0.00000 -3.14157 3.14159 0.00001 0.00001 -3.14159 -3.14158 0.00001 -0.00001 3.14159 3.14156 -0.00002 -0.00001 -3.14159 3.14159 0.00000 0.00001 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14158 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000118 0.000027 0.007443 0.001521 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.066384e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 2 2 3 3 4 4 5 5 6 7 8 9 10 2 3 7 4 8 5 11 6 12 6 13 14 9 10 15 16 1.4385 1.4229 1.4344 1.4229 1.4344 1.4089 1.0945 1.4089 1.0945 1.4157 1.095 1.095 1.2348 1.2348 1.0744 1.0744 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 2 2 3 1 1 4 1 1 5 2 2 6 3 3 6 4 4 5 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 3 7 7 4 8 8 5 11 11 6 12 12 6 13 13 5 14 14 119.1036 121.0689 119.8275 119.1036 121.0688 119.8276 120.9407 118.5961 120.4632 120.9407 118.596 120.4633 119.9557 119.8817 120.1626 119.9557 119.8817 120.1626 -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 A19 A20 A21 A22 A23 A24 A25 1 2 7 8 1 2 7 7 8 9 10 7 8 9 9 10 15 16 9 10 15 10 9 16 15 10 9 16 -1 -1 -1 -1 -2 -2 -2 180.547 -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 = 0.0 180.5484 179.413 179.4357 180.0023 179.9966 180.0229 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 3 3 7 7 2 2 7 7 1 1 8 8 1 1 11 11 2 2 12 12 3 3 13 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 4 8 4 8 5 11 5 11 6 12 6 12 6 13 6 13 5 14 5 14 4 14 4 0.0002 -179.9987 179.9986 -0.0003 -0.0005 -180.0009 -179.9989 0.0008 0.0004 180.0006 179.9992 -0.0005 0.0004 -180.0 180.0007 0.0003 -0.0006 -179.9998 -180.0008 -0.0001 0.0002 -180.0005 180.0006 -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 0 120.107 AuxInfo=1/0/N:9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.2,2.2,3.2,4.2,5.3,6.3,7.3,8.3,9.3,10.3/rA:16C3C3C3C3C3C3C2C2C2C2HHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s2;s7;s8;s3;s4;s5;s6;s9;s10;/rC:;;;;;;;;;;;;;;;; 0.000000 1.394900 0.000000 1.394945 2.416035 0.000000 2.416035 1.394945 2.789700 0.000000 2.416100 2.789804 1.394909 2.415898 0.000000 2.789854 2.416100 2.415985 1.394859 1.394800 0.000000 1.432948 2.468818 2.428898 3.739345 3.713123 4.222423 0.000000 2.468905 1.433000 3.739421 2.428900 4.222423 3.713123 2.897600 0.000000 2.631611 3.566501 3.515919 4.893913 4.857175 5.420925 1.198663 3.670695 0.000000 3.566594 2.631631 4.893984 3.515860 5.420891 4.857108 3.670763 1.198631 4.154300 0.000000 2.165938 3.408264 1.087566 3.877147 2.144665 3.394733 2.656577 4.630640 3.491691 5.728531 0.000000 3.408300 2.165994 3.877147 1.087568 3.394604 2.144527 4.630608 2.656630 5.728493 3.491668 4.964500 0.000000 3.400403 3.875924 2.154255 3.400098 1.086120 2.153973 4.581747 5.308501 5.660000 6.506923 2.465398 4.288613 0.000000 3.876011 3.400501 3.400161 2.154354 2.153926 1.086157 5.308537 4.581851 6.506993 5.660029 4.288712 2.465398 2.480500 0.000000 3.696597 4.584331 4.529302 5.934355 5.891944 6.485821 2.263649 4.516087 1.064986 4.798831 4.377867 6.732756 6.652758 7.571854 0.000000 4.584408 3.696616 5.934418 4.529260 6.485787 5.891882 4.516134 2.263616 4.798794 1.064986 6.732778 4.377874 7.571785 6.652800 5.270300 0.000000 1.9937284 1.3414408 0.8018989 -9.91452 -9.91055 -9.91052 -9.90179 -9.90178 -0.81282 -0.72908 -0.71939 -0.67577 -0.66840 -0.58445 -0.57277 -0.51993 -0.48246 -0.46534 -0.44067 -0.43406 -0.40920 -0.39517 -0.36542 -0.33269 -0.32571 -0.28674 -0.28528 -0.25582 -0.24717 -0.22849 -0.21399 -0.07202 -0.05625 0.00916 0.02261 0.03909 0.05001 0.09622 0.10686 0.10752 0.13017 0.13442 0.14008 0.14218 0.14977 0.17511 0.18762 0.20783 0.22234 0.23423 0.24665 0.25301 0.28648 0.29395 0.29685 0.33256 0.33673 0.34154 0.34679 0.35511 0.35830 0.36137 0.38240 0.39001 0.40304 0.40587 0.41661 0.42365 0.45992 0.46167 0.46673 0.48915 0.50972 0.52975 0.53091 0.58426 0.59194 0.63667 0.65585 0.67928 0.74979 0.76269 0.77700 0.87389 0.90469 0.91532 0.93839 0.93891 0.97430 0.97930 0.98792 1.02846 1.10929 1.11398 1.16109 1.22706 1.27993 1.34236 1.36253 1.46554 22.23374 22.46809 22.52109 22.57315 22.59876 22.68011 22.70938 22.77455 22.79597 22.80591 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 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-0.00001 -0.01926 -0.01027 0.00000 0.00000 0.00156 -0.00168 0.00000 0.00000 0.00000 0.00000 0.00091 -0.00651 0.00000 0.00000 0.08501 0.10094 -0.05103 -0.02022 -0.07037 0.07099 0.00040 -0.09151 0.11588 -0.08309 -0.04404 0.04311 -0.08680 0.00003 -0.03282 -0.00002 0.00000 0.01985 -0.00124 -0.00006 0.05305 -0.07644 0.00147 0.04172 -0.00003 -0.01409 -0.05967 -0.00003 -0.00034 0.13541 -0.06870 -0.01896 0.00012 -0.00882 -0.03967 -0.00005 0.03626 -0.03901 -0.00005 0.03650 -0.02705 0.00964 0.01238 -0.00689 0.00073 0.03514 -0.28867 0.26099 -0.33670 -0.22052 0.40588 -0.12274 -0.28873 -0.29127 -0.26466 0.13233 0.07450 0.02058 0.04581 -0.00437 0.94475 0.93626 0.10352 0.02590 -0.01379 0.01841 0.00313 -0.01261 0.00329 0.00264 0.01968 0.01569 0.01418 -0.00146 0.00139 0.00066 -0.00011 0.00071 -0.00010 -0.00304 0.00379 -0.00019 0.00074 -0.00582 -0.01085 -0.00258 0.00271 0.01529 -0.00665 0.00673 0.01407 -0.06830 0.08843 -0.08010 0.01303 0.03633 -0.03154 0.00000 -0.03615 -0.00887 0.00000 0.00000 -0.00132 -0.00113 0.00001 0.00000 0.00000 0.00000 -0.00262 -0.01086 -0.00001 0.00004 0.46696 0.45066 -0.10051 -0.21978 -0.24482 0.24281 0.00137 -0.52973 0.87010 -0.84681 -0.30073 0.44325 -0.87319 0.00046 -0.35667 -0.00040 0.00005 0.26297 -0.15628 -0.00151 1.15226 -1.38715 0.26749 0.43712 -0.00037 -0.59374 -0.58472 0.00021 -0.00131 0.33711 0.10744 -0.58697 0.00002 -0.13500 -0.60458 -0.00079 1.79855 -1.85333 0.00037 0.78072 0.43077 0.27280 -0.30132 0.90205 -0.95233 -1.10145 0.84207 -0.95453 1.17271 0.79162 -1.11743 0.63812 0.45690 1.06070 -0.41830 0.65590 -0.30155 0.31754 0.52964 -0.12179 -2.47950 -2.46314 -0.13189 -0.06382 0.05048 -0.10048 -0.03020 0.11896 -0.04629 -0.07418 -0.10368 -0.04512 -0.10560 1 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.17426 0.81383 0.75961 0.39968 0.91670 0.92617 0.81077 -0.00509 -0.15665 0.21093 1.17426 0.81383 0.75960 0.39973 0.91668 0.92616 0.81077 -0.00507 -0.15661 0.21093 1.17435 0.81398 0.75459 0.53975 0.91923 0.95456 0.75682 0.03996 0.20289 0.23496 1.17435 0.81398 0.75459 0.53972 0.91925 0.95456 0.75682 0.03992 0.20289 0.23495 1.17438 0.81414 0.75733 0.50811 0.94343 0.92900 0.75334 0.11018 -0.00046 0.23716 1.17438 0.81414 0.75732 0.50811 0.94344 0.92899 0.75335 0.11015 -0.00043 0.23715 1.17448 0.81370 0.76457 0.20011 0.92923 0.85348 0.80792 -0.00998 0.11838 0.17322 1.17448 0.81370 0.76456 0.20012 0.92922 0.85349 0.80792 -0.00997 0.11836 0.17321 1.17449 0.81402 0.74247 0.54562 0.93932 0.85578 0.78715 0.17679 0.22373 0.22774 1.17449 0.81402 0.74247 0.54562 0.93932 0.85580 0.78716 0.17679 0.22372 0.22773 0.51708 0.22362 0.51708 0.22363 0.51954 0.24053 0.51952 0.24055 0.50320 0.21590 0.50320 0.21590 -0.9040 0.0001 0.0010 0.9040 -44.6444 -50.1369 -61.6137 0.0002 -0.0002 0.0002 7.4873 1.9948 -9.4821 0.0002 -0.0002 0.0002 15.0613 -0.0008 -0.0024 11.6211 -0.0009 0.0126 1.8761 -0.0009 0.0066 -0.0009 -889.7172 -714.1269 -68.3407 0.0082 0.0025 -0.0016 0.0001 0.0001 -0.0004 -197.3104 -217.0935 -152.7013 0.0006 0.0097 0.0007 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.2,2.2,3.2,4.2,5.3,6.3,7.3,8.3,9.3,10.3/rA:16C3C3C3C3C3C3C2C2C2C2HHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s2;s7;s8;s3;s4;s5;s6;s9;s10;/rC:;;;;;;;;;;;;;;;; 0.000000 1.438524 0.000000 1.422929 2.466836 0.000000 2.466836 1.422929 2.822722 0.000000 2.464004 2.847423 1.408921 2.445639 0.000000 2.847423 2.464005 2.445639 1.408922 1.415688 0.000000 1.434386 2.501304 2.472360 3.788418 3.768324 4.281667 0.000000 2.501303 1.434386 3.788417 2.472361 4.281667 3.768325 2.919004 0.000000 2.669185 3.631252 3.591431 4.979191 4.946127 5.516284 1.234829 3.718127 0.000000 3.631262 2.669186 4.979198 3.591422 5.516284 4.946121 3.718148 1.234830 4.213678 0.000000 2.171048 3.452937 1.094488 3.917179 2.178659 3.441138 2.675287 4.667555 3.536334 5.798532 0.000000 3.452937 2.171048 3.917178 1.094488 3.441138 2.178659 4.667556 2.675288 5.798521 3.536317 5.011611 0.000000 3.453054 3.942471 2.172903 3.438575 1.095048 2.182008 4.643751 5.376707 5.753885 6.611295 2.509384 4.348194 0.000000 3.942471 3.453055 3.438575 2.172903 2.182009 1.095048 5.376707 4.643752 6.611295 5.753874 4.348194 2.509384 2.516114 0.000000 3.743565 4.655005 4.616358 6.027542 5.991952 6.590657 2.309189 4.567844 1.074390 4.855576 4.437110 6.808535 6.758727 7.685658 0.000000 4.655134 3.743567 6.027638 4.616232 6.590655 5.991853 4.568110 2.309192 4.855906 1.074390 6.808687 4.436878 7.685656 6.758571 5.321695 0.000000 1.9436214 1.2941426 0.7768705 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= 111 111 111 111 111 MxSgAt= 16 MxSgA2= 16. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 13758 LenC2= 2527 LenP2D= 9400. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 7.77D-04 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 111 111 111 111 111 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -383.849679080979 -383.910172040959 -0.060492959980 -383.971455262613 -0.061283221654 -383.874238734677 0.097216527936 -383.971007442606 -0.096768707929 -383.982655635962 -0.011648193356 -383.982785285367 -0.000129649405 -383.982788540387 -0.000003255020 -383.982724635512 0.000063904876 -383.982724768436 -0.000000132924 -383.982724716946 0.000000051490 -383.982724780233 -0.000000063287 -383.982724783840 -0.000000003606 -383.982724783906 -0.000000000066 -383.982724783949 -0.000000000043 -383.982724783948 0.000000000001 -383.982724784 16 3.825291984784e+02 -1.722094771791e+03 5.401693549404e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21037684. IVT= 57558 IEndB= 57558 NGot= 939524096 MDV= 919441583 LenX= 919441583 LenY= 919428598 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.55656451e-01 4.60679494e-05 4.02137783e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.019013297 0.026478702 0.000030491 0.019029491 -0.026509666 0.000020798 -0.014080316 0.010861903 -0.000003266 -0.014064778 -0.010904458 -0.000000089 -0.008944655 0.008207593 -0.000004395 -0.008997975 -0.008159402 0.000001744 -0.055999663 -0.038012262 -0.000031723 -0.056089620 0.038081361 -0.000030178 0.056312394 0.035407699 0.000011881 0.056374386 -0.035448321 0.000012447 0.003452995 0.004257803 -0.000002914 0.003469237 -0.004258578 -0.000006957 -0.005260632 0.003266722 -0.000000362 -0.005229265 -0.003266810 0.000000874 0.005508712 0.003292636 0.000000069 0.005506392 -0.003294920 0.000001582 0.056374386 0.021070770 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -383.991765756848 -383.991808787387 -0.000043030539 -383.991786471205 0.000022316182 -383.991810504370 -0.000024033165 -383.991775726729 0.000034777641 -383.991775561029 0.000000165700 -383.991775883514 -0.000000322484 -383.991775913004 -0.000000029490 -383.991775920081 -0.000000007077 -383.991775920473 -0.000000000392 -383.991775920501 -0.000000000028 -383.991775920499 0.000000000002 -383.991775920 12 3.818334459326e+02 -1.708581768300e+03 5.338093554979e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21036679. IVT= 57558 IEndB= 57558 NGot= 939524096 MDV= 919441583 LenX= 919441583 LenY= 919428598 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -9.947329 -9.947090 -9.922435 -9.922416 -9.921279 -9.920984 -9.919258 -9.919230 -9.910948 -9.910934 -0.801621 -0.724508 -0.714492 -0.670550 -0.661451 -0.584220 -0.570024 -0.515015 -0.485246 -0.464187 -0.443714 -0.427704 -0.408580 -0.392228 -0.358116 -0.336117 -0.325896 -0.284089 -0.282342 -0.251183 -0.244106 -0.226585 -0.210297 -0.080598 -0.061093 -0.002837 0.008632 0.029434 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6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.17433 0.81389 0.75650 0.44075 0.90619 0.90820 0.80266 -0.02022 -0.15581 0.21844 1.17433 0.81389 0.75650 0.44076 0.90619 0.90820 0.80266 -0.02021 -0.15582 0.21844 1.17440 0.81401 0.75444 0.55648 0.90629 0.94691 0.75203 0.04208 0.19186 0.24035 1.17440 0.81401 0.75444 0.55647 0.90629 0.94691 0.75203 0.04208 0.19186 0.24035 1.17442 0.81417 0.75691 0.52290 0.93552 0.91914 0.74983 0.10731 0.00011 0.24106 1.17442 0.81417 0.75691 0.52291 0.93552 0.91914 0.74983 0.10731 0.00011 0.24106 1.17450 0.81379 0.76443 0.24729 0.91850 0.84216 0.79975 -0.01648 0.12430 0.18181 1.17450 0.81379 0.76443 0.24729 0.91847 0.84218 0.79975 -0.01643 0.12426 0.18181 1.17453 0.81408 0.74609 0.55651 0.92639 0.84182 0.77767 0.17385 0.22694 0.23641 1.17453 0.81408 0.74609 0.55651 0.92636 0.84185 0.77767 0.17386 0.22693 0.23641 0.51380 0.23275 0.51380 0.23275 0.51507 0.24976 0.51507 0.24976 0.49800 0.22114 0.49800 0.22115 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C C C C C C C C C C H H H H H H 0.155070 0.155075 -0.378849 -0.378844 -0.221360 -0.221362 0.149956 0.149955 -0.474303 -0.474305 0.253454 0.253453 0.235178 0.235178 0.280852 0.280852 0.00000 -3.40005197e-01 -1.81656435e-04 6.43967893e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8642 -0.0005 0.0016 0.8642 -44.0465 -50.2493 -62.3118 -0.0009 0.0044 -0.0010 8.1560 1.9532 -10.1092 -0.0009 0.0044 -0.0010 16.1438 -0.0166 -0.0038 12.5863 -0.0015 0.0182 1.7298 -0.0021 0.0110 -0.0041 -911.1616 -736.1903 -70.0264 0.0114 0.0724 -0.0301 -0.0144 0.0329 -0.0082 -199.8171 -226.3160 -157.8635 -0.0134 0.0435 0.0005 0 -383.9917759 6.481E-9 4.562E-5 6.0638065,1.4521647,-7.5159712,-0.0006624,0.0032416,-0.0007078 C01 [X(C10H6)] -0.3400052 -0.0001817 0.000644 @ -0.000062178 0.000067619 -0.000003493 -0.000058205 -0.000062006 -0.000007697 0.000056790 -0.000061969 -0.000000195 0.000057640 0.000061628 -0.000000661 0.000012992 0.000089522 0.000000216 0.000013402 -0.000089557 0.000001218 0.000095093 0.000054225 0.000000645 0.000095880 -0.000055839 0.000001558 -0.000089684 -0.000074745 0.000013133 -0.000098623 0.000061757 0.000023785 -0.000009192 0.000011304 -0.000000379 -0.000009230 -0.000011397 -0.000000526 -0.000000967 -0.000015743 -0.000000193 -0.000000975 0.000015757 -0.000000250 -0.000004041 0.000003384 -0.000009750 0.000001298 0.000006062 -0.000017410 120.107 AuxInfo=1/0/N:9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.2,2.2,3.2,4.2,5.3,6.3,7.3,8.3,9.3,10.3/rA:16C3C3C3C3C3C3C2C2C2C2HHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s2;s7;s8;s3;s4;s5;s6;s9;s10;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000140862 EM64L-G09RevD.01 15-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C10H6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 120.107 0 1 AuxInfo=1/0/N:9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.2,2.2,3.2,4.2,5.3,6.3,7.3,8.3,9.3,10.3/rA:16C3C3C3C3C3C3C2C2C2C2HHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s2;s7;s8;s3;s4;s5;s6;s9;s10;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28538.inp" -scrdir="/scratch/" chk=000140862-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 000140862 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000099 0.000046 0.002747 0.000714 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -8.002547e-08 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 408.9471911576 112 264 112 33 33 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 0 120.107 AuxInfo=1/0/N:9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.2,2.2,3.2,4.2,5.3,6.3,7.3,8.3,9.3,10.3/rA:16C3C3C3C3C3C3C2C2C2C2HHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s2;s7;s8;s3;s4;s5;s6;s9;s10;/rC:;;;;;;;;;;;;;;;; 0.000000 1.438524 0.000000 1.422929 2.466836 0.000000 2.466836 1.422929 2.822722 0.000000 2.464004 2.847423 1.408921 2.445640 0.000000 2.847423 2.464004 2.445639 1.408922 1.415688 0.000000 1.434385 2.501303 2.472360 3.788417 3.768324 4.281666 0.000000 2.501303 1.434386 3.788417 2.472361 4.281667 3.768325 2.919004 0.000000 2.669185 3.631252 3.591430 4.979191 4.946127 5.516284 1.234830 3.718128 0.000000 3.631262 2.669186 4.979198 3.591421 5.516285 4.946120 3.718148 1.234830 4.213678 0.000000 2.171048 3.452937 1.094488 3.917179 2.178658 3.441138 2.675286 4.667556 3.536333 5.798532 0.000000 3.452937 2.171048 3.917179 1.094488 3.441139 2.178660 4.667556 2.675288 5.798522 3.536317 5.011612 0.000000 3.453054 3.942471 2.172903 3.438575 1.095048 2.182008 4.643751 5.376707 5.753885 6.611295 2.509384 4.348194 0.000000 3.942470 3.453054 3.438575 2.172903 2.182009 1.095048 5.376706 4.643751 6.611295 5.753874 4.348194 2.509383 2.516114 0.000000 3.743565 4.655005 4.616358 6.027542 5.991952 6.590657 2.309190 4.567844 1.074390 4.855576 4.437111 6.808536 6.758727 7.685658 0.000000 4.655134 3.743567 6.027638 4.616231 6.590655 5.991852 4.568110 2.309193 4.855907 1.074390 6.808687 4.436878 7.685656 6.758570 5.321695 0.000000 C10H6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.107 AuxInfo=1/0/N:9,10,7,8,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)/CRV:1.2,2.2,3.2,4.2,5.3,6.3,7.3,8.3,9.3,10.3/rA:16C3C3C3C3C3C3C2C2C2C2HHHHHH/rB:s1;s1;s2;s3;s4s5;s1;s2;s7;s8;s3;s4;s5;s6;s9;s10;/rC:;;;;;;;;;;;;;;;; 1.9436211 1.2941428 0.7768705 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 13758 LenC2= 2527 LenP2D= 9400. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 7.77D-04 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 111 111 111 111 111 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -383.875760046638 -383.926617389252 -0.050857342614 -383.973071721538 -0.046454332286 -383.787972460646 0.185099260891 -383.968453355403 -0.180480894756 -383.991481067314 -0.023027711911 -383.991805020226 -0.000323952912 -383.991811502171 -0.000006481945 -383.991775773393 0.000035728779 -383.991775840270 -0.000000066877 -383.991775767249 0.000000073021 -383.991775919449 -0.000000152200 -383.991775920149 -0.000000000700 -383.991775920307 -0.000000000158 -383.991775920319 -0.000000000012 -383.991775920 15 3.818334431441e+02 -1.708581761918e+03 5.338093516956e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=21036863. IVT= 57742 IEndB= 57742 NGot= 402653184 MDV= 382570487 LenX= 382570487 LenY= 382557502 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652908 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=21029564. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 5.11D-15 1.96D-09 XBig12= 4.79D+02 1.47D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 5.11D-15 1.96D-09 XBig12= 1.40D+02 2.92D+00. 48 vectors produced by pass 2 Test12= 5.11D-15 1.96D-09 XBig12= 2.35D+00 3.20D-01. 48 vectors produced by pass 3 Test12= 5.11D-15 1.96D-09 XBig12= 1.61D-03 7.53D-03. 39 vectors produced by pass 4 Test12= 5.11D-15 1.96D-09 XBig12= 3.36D-07 9.35D-05. 9 vectors produced by pass 5 Test12= 5.11D-15 1.96D-09 XBig12= 5.83D-11 1.10D-06. 2 vectors produced by pass 6 Test12= 5.11D-15 1.96D-09 XBig12= 4.56D-15 1.02D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 242 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 161.306 0.000 121.929 0.009 -0.002 39.945 364.402 0.002 250.258 0.029 -0.007 55.178 (Enter /mnt/data/applications/G09/g09/l716.exe) PT334.600S 2017-07-15T01:20:59.000+02:00 -9.94733 -9.94709 -9.92243 -9.92242 -9.92128 -9.92098 -9.91926 -9.91923 -9.91095 -9.91093 -0.80162 -0.72451 -0.71449 -0.67055 -0.66145 -0.58422 -0.57002 -0.51502 -0.48525 -0.46419 -0.44371 -0.42770 -0.40858 -0.39223 -0.35812 -0.33612 -0.32590 -0.28409 -0.28234 -0.25118 -0.24411 -0.22659 -0.21030 -0.08060 -0.06109 -0.00284 0.00863 0.02943 0.04120 0.08905 0.09834 0.10408 0.12745 0.13003 0.13348 0.13839 0.14864 0.17059 0.18254 0.19645 0.21903 0.23023 0.24916 0.25148 0.28749 0.29261 0.29580 0.32166 0.32790 0.33389 0.33630 0.35243 0.35721 0.35780 0.37127 0.38481 0.39794 0.40299 0.41168 0.42482 0.43480 0.44452 0.45861 0.48046 0.50320 0.51532 0.52042 0.57098 0.57916 0.60346 0.64842 0.66217 0.74404 0.74973 0.76583 0.84926 0.87098 0.89600 0.91780 0.93145 0.96747 0.97793 0.98433 1.03706 1.10431 1.11186 1.15998 1.21424 1.26993 1.30421 1.32269 1.45253 22.22845 22.46057 22.50863 22.56361 22.59608 22.66513 22.69158 22.75009 22.76279 22.77737 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 C C C C C C C C C C H H H H H H 0.155069 0.155075 -0.378849 -0.378844 -0.221360 -0.221361 0.149955 0.149956 -0.474302 -0.474306 0.253454 0.253453 0.235179 0.235178 0.280852 0.280852 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 C C C C C C C C C C 0.155069 0.155075 -0.125395 -0.125391 0.013819 0.013817 0.149955 0.149956 -0.193449 -0.193455 0.00000 3.40005104e-01 1.83664204e-04 6.43902805e-04 1.61305761e+02 2.88442071e-04 1.21929076e+02 9.15315711e-03 -2.47204944e-03 3.99454989e+01 -10.8489 -7.0372 -0.0006 0.0003 0.0005 6.6041 106.8694 112.1489 166.3932 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 106.8694 112.1478 166.3931 168.7190 345.7063 378.3535 411.4844 436.8826 523.6913 547.3487 568.2536 577.9118 620.4291 623.8469 645.8159 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