Gaussian 09 GINC-KIMIK2062 CBGUSER 000021627 EM64L-G09RevD.01 26-Apr-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 208.1325999999999 0 1 AuxInfo=1/0/N:11,12,9,10,15,16,14,7,8,13,5,6,4,3,1,2/E:(5,6)(11,12)/CRV:1.3,2.3,3.3,4.3,5.2,6.2,8.3,9.3,10.3,11.1,12.1,13.2,14.2,16.1/rA:22OO1N2N2N1N1C3C3C3C3C3C3C3CC2C2HHHHHH/rB:;;s3;;;;s3s7;s7;s8;s9;s10s11;s1s2s7;s4;s5s14;s6s14;s9;s10;s11;s12;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28188.inp" -scrdir="/scratch/" chk=000021627.chk nprocshared=4 mem=3GB #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 000021627 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 2 2 2 2 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 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 R18 R19 R20 R21 R22 1 1 2 3 3 4 5 6 7 7 7 8 9 9 10 10 11 11 12 14 14 14 13 22 13 4 8 14 15 16 8 9 13 10 11 17 12 18 12 19 20 15 16 21 1.3603 0.9811 1.2338 1.2508 1.4008 1.4624 1.1607 1.1605 1.3949 1.3949 1.457 1.395 1.3949 1.0868 1.3949 1.0869 1.3948 1.086 1.086 1.4651 1.4652 1.0985 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 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 A29 A30 13 4 3 8 8 9 3 3 7 7 7 11 8 8 12 9 9 12 10 10 11 1 1 2 4 4 4 15 15 16 1 3 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 22 8 14 9 13 13 7 10 10 11 17 17 12 18 18 12 19 19 11 20 20 2 7 7 15 16 21 16 21 21 111.8562 109.8861 111.8406 119.9944 121.1795 118.8261 120.9143 119.0877 119.998 120.0026 121.8031 118.1891 120.0035 120.6021 119.3943 120.0044 120.0213 119.9741 119.9971 120.0059 119.997 122.3084 112.3704 125.3211 106.9687 106.9548 111.6759 114.0264 108.6432 108.6136 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 A31 A32 A33 A34 5 6 5 6 15 16 15 16 14 14 14 14 18 1 18 1 -1 -1 -2 -2 180.0292 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.0578 179.8028 180.1806 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 22 22 8 4 4 3 3 3 9 9 13 13 8 8 13 13 8 8 9 9 3 3 7 7 7 7 17 17 8 8 18 18 9 9 19 19 1 1 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 4 8 8 14 14 14 8 8 8 8 9 9 9 9 13 13 13 13 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 2 7 14 7 10 15 16 21 3 10 3 10 11 17 11 17 1 2 1 2 12 18 12 18 12 19 12 19 11 20 11 20 10 20 10 20 -0.0363 -179.9798 179.9461 -89.9929 89.9977 118.7207 -118.7276 -0.0258 179.9827 -0.0078 -0.0085 -179.9991 0.0106 179.1624 -179.9979 -0.8461 149.9345 -30.007 -30.0569 150.0017 -179.983 0.0725 0.0077 -179.9368 -0.0133 179.8046 -179.1955 0.6225 -0.0105 -179.9443 179.9348 0.001 0.0133 179.9471 -179.8047 0.1291 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 102 132 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 22 22 22 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= 5886 NPrTT= 31230 LenC2= 5343 LenP2D= 18282. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 6.48D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00237 0.00472 0.01231 0.01891 0.02119 0.02129 0.02154 0.02158 0.02162 0.02165 0.02215 0.02349 0.02455 0.04833 0.05909 0.06969 0.07386 0.07525 0.08548 0.10602 0.11395 0.13971 0.15594 0.15855 0.16003 0.16036 0.16191 0.18485 0.21985 0.22725 0.23965 0.24320 0.24594 0.25252 0.25952 0.26657 0.27535 0.30263 0.33848 0.34749 0.35222 0.35240 0.35277 0.35339 0.36470 0.37271 0.39489 0.42590 0.43984 0.45561 0.46660 0.47044 0.48605 0.49537 0.50678 0.51804 0.84463 0.88179 1.19668 1.27424 RFO step: Lambda=-6.52782175D-08. 1 2 3 0.00186919 0.00000189 0.00000000 0.00000116 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 A29 A30 A31 A32 A33 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 2.65429 1.87986 2.36866 2.44166 2.71337 2.92483 2.25192 2.25062 2.69972 2.67545 2.81372 2.68019 2.66713 2.06542 2.66251 2.06843 2.67440 2.06844 2.06924 2.79338 2.79086 2.09848 1.89922 2.00918 1.89843 2.07840 2.09673 2.10658 2.06657 2.11292 2.09767 2.10439 2.06917 2.10954 2.09311 2.07197 2.11777 2.09480 2.09221 2.09618 2.09783 2.08966 2.09567 2.12367 1.95081 2.20862 1.88852 1.89673 1.90214 1.95086 1.90734 1.91746 3.11430 3.11842 3.11562 3.15051 0.01512 -3.11326 -3.05222 -2.58616 0.67294 1.87902 -2.28256 -0.19329 -3.00595 0.01920 0.19353 -3.06451 -0.01368 3.14121 3.06969 -0.05861 -2.87132 0.28427 0.32910 -2.79849 3.01207 -0.10223 -0.00994 -3.12424 -0.00111 -3.14048 3.12688 -0.01249 -0.00505 -3.13856 3.10852 -0.02499 0.01062 -3.13908 -3.13320 0.00029 0.00000 0.00000 0.00000 -0.00004 -0.00001 0.00012 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -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 0.00007 -0.00001 -0.00003 -0.00011 0.00018 0.00045 -0.00002 0.00000 -0.00012 0.00003 -0.00004 0.00004 -0.00006 -0.00001 -0.00004 -0.00001 0.00000 -0.00001 -0.00002 -0.00008 -0.00006 -0.00005 -0.00004 -0.00003 0.00007 -0.00003 0.00012 -0.00010 0.00005 -0.00004 0.00001 0.00003 -0.00001 -0.00001 0.00003 -0.00006 0.00003 0.00001 -0.00001 0.00000 -0.00005 0.00004 0.00000 -0.00012 0.00002 0.00010 -0.00024 -0.00014 -0.00008 0.00019 0.00016 0.00010 0.00010 0.00007 0.00026 0.00023 -0.00013 0.00009 -0.00011 -0.00065 -0.00074 0.00164 0.00165 0.00164 -0.00009 0.00000 -0.00002 0.00007 -0.00002 -0.00004 -0.00008 -0.00011 0.00007 0.00030 0.00014 0.00038 0.00013 0.00010 0.00003 0.00000 0.00001 -0.00005 0.00003 -0.00003 -0.00004 -0.00006 -0.00001 -0.00003 0.00002 0.00004 0.00008 0.00010 0.00000 0.00001 0.00003 -0.00004 -0.00001 0.00030 0.00004 0.00003 0.00006 0.00004 0.00009 -0.00002 0.00005 0.00001 0.00002 0.00003 0.00006 0.00002 0.00002 -0.00005 -0.00007 0.00004 -0.00004 -0.00006 -0.00015 -0.00002 0.00002 0.00000 -0.00008 -0.00001 0.00007 -0.00003 0.00003 0.00000 -0.00006 0.00002 0.00004 0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00001 0.00012 -0.00009 -0.00003 -0.00005 -0.00006 -0.00010 0.00012 0.00016 -0.00008 -0.00011 -0.00032 -0.00046 -0.00043 0.00005 -0.00010 0.00032 -0.00033 -0.00014 0.00155 0.00163 0.00145 0.00035 0.00016 0.00039 0.00019 -0.00006 0.00005 -0.00009 0.00002 -0.00063 -0.00078 -0.00059 -0.00075 -0.00036 -0.00026 -0.00016 -0.00005 -0.00004 0.00007 -0.00015 -0.00004 0.00006 0.00006 -0.00005 -0.00005 0.00003 0.00004 -0.00007 -0.00007 0.00007 0.00000 0.00000 -0.00016 0.00017 0.00074 0.00001 0.00003 -0.00006 0.00007 0.00005 0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00006 0.00001 0.00000 -0.00013 -0.00013 -0.00001 -0.00008 -0.00009 -0.00008 -0.00005 0.00014 -0.00010 -0.00003 -0.00005 0.00007 0.00000 0.00001 -0.00001 -0.00002 -0.00004 0.00007 0.00002 -0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00000 -0.00007 0.00006 -0.00030 -0.00019 -0.00018 0.00031 0.00031 0.00002 -0.00001 -0.00025 -0.00020 -0.00020 -0.00008 -0.00001 0.00021 -0.00098 -0.00088 0.00319 0.00328 0.00309 0.00026 0.00015 0.00037 0.00026 -0.00008 0.00002 -0.00018 -0.00009 -0.00056 -0.00048 -0.00045 -0.00037 -0.00023 -0.00016 -0.00012 -0.00005 -0.00003 0.00002 -0.00012 -0.00007 0.00002 0.00000 -0.00005 -0.00008 0.00005 0.00008 0.00001 0.00003 2.65436 1.87986 2.36866 2.44150 2.71354 2.92557 2.25193 2.25065 2.69967 2.67552 2.81377 2.68020 2.66712 2.06542 2.66249 2.06845 2.67446 2.06845 2.06924 2.79325 2.79074 2.09847 1.89913 2.00909 1.89835 2.07835 2.09687 2.10649 2.06654 2.11287 2.09774 2.10439 2.06918 2.10953 2.09309 2.07193 2.11784 2.09482 2.09219 2.09617 2.09781 2.08969 2.09566 2.12368 1.95074 2.20868 1.88822 1.89653 1.90196 1.95117 1.90765 1.91749 3.11429 3.11817 3.11542 3.15031 0.01504 -3.11327 -3.05201 -2.58714 0.67206 1.88222 -2.27928 -0.19020 -3.00569 0.01935 0.19389 -3.06425 -0.01376 3.14122 3.06951 -0.05869 -2.87188 0.28379 0.32865 -2.79886 3.01184 -0.10239 -0.01007 -3.12430 -0.00113 -3.14046 3.12676 -0.01257 -0.00503 -3.13856 3.10847 -0.02507 0.01068 -3.13900 -3.13319 0.00032 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000117 0.000016 0.007934 0.001869 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.383370e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 3 3 4 5 6 7 7 7 8 9 9 10 10 11 11 12 14 14 14 13 22 13 4 8 14 15 16 8 9 13 10 11 17 12 18 12 19 20 15 16 21 1.4046 0.9948 1.2534 1.2921 1.4359 1.5478 1.1917 1.191 1.4286 1.4158 1.489 1.4183 1.4114 1.093 1.4089 1.0946 1.4152 1.0946 1.095 1.4782 1.4769 1.1105 -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 = 0.0|-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 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 A29 A30 13 4 3 8 8 9 3 3 7 7 7 11 8 8 12 9 9 12 10 10 11 1 1 2 4 4 4 15 15 16 1 3 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 22 8 14 9 13 13 7 10 10 11 17 17 12 18 18 12 19 19 11 20 20 2 7 7 15 16 21 16 21 21 108.8171 115.1173 108.772 119.0835 120.1339 120.6983 118.4058 121.0615 120.1877 120.5728 118.5547 120.868 119.9263 118.7152 121.3395 120.0234 119.8745 120.102 120.1969 119.7287 120.0728 121.6775 111.7732 126.5443 108.2041 108.6744 108.9847 111.7759 109.2824 109.8625 -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|-DE/DX = 0.0 A31 A32 A33 5 6 5 15 16 15 14 14 14 18 1 18 -1 -1 -2 178.4361 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.6725 178.5117 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 22 22 8 4 4 3 3 3 9 9 13 13 8 8 13 13 8 8 9 9 3 3 7 7 7 7 17 17 8 8 18 18 9 9 19 1 1 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 13 13 4 8 8 14 14 14 8 8 8 8 9 9 9 9 13 13 13 13 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 2 7 14 7 10 15 16 21 3 10 3 10 11 17 11 17 1 2 1 2 12 18 12 18 12 19 12 19 11 20 11 20 10 20 10 0.866 -178.3766 -174.8796 -148.176 38.5565 107.6602 -130.7809 -11.0747 -172.2282 1.1001 11.0884 -175.5833 -0.784 179.9779 175.8802 -3.3579 -164.5146 16.2877 18.8562 -160.3415 172.5788 -5.8575 -0.5697 -179.0059 -0.0633 -179.9361 179.157 -0.7158 -0.2892 -179.8263 178.1051 -1.432 0.6086 -179.8559 -179.5189 -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|-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 0 0 0 0 0 208.1325999999999 AuxInfo=1/0/N:11,12,9,10,15,16,14,7,8,13,5,6,4,3,1,2/E:(5,6)(11,12)/CRV:1.3,2.3,3.3,4.3,5.2,6.2,8.3,9.3,10.3,11.1,12.1,13.2,14.2,16.1/rA:22OO1N2N2N1N1C3C3C3C3C3C3C3CC2C2HHHHHH/rB:;;s3;;;;s3s7;s7;s8;s9;s10s11;s1s2s7;s4;s5s14;s6s14;s9;s10;s11;s12;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.273043 0.000000 4.117582 2.773037 0.000000 4.343924 3.274201 1.250754 0.000000 7.619145 6.444522 4.209162 3.358758 0.000000 5.254732 4.204202 4.209083 3.358544 4.406576 0.000000 2.341342 2.392422 2.432267 3.046587 6.323061 5.423526 0.000000 3.588673 2.953569 1.400802 2.172225 5.196954 5.195717 1.394947 0.000000 2.724460 3.566431 3.703301 4.273885 7.414602 6.677955 1.394877 2.415990 0.000000 4.713382 4.326593 2.410022 3.023485 5.388317 6.305462 2.416132 1.394990 2.789720 0.000000 4.093929 4.766006 4.190442 4.763237 7.549894 7.573480 2.416090 2.789760 1.394947 2.415868 0.000000 4.914940 5.071007 3.688794 4.257503 6.635512 7.412103 2.789926 2.416123 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14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13228 0.85945 0.95055 0.87265 1.24211 1.03181 1.20456 0.46634 0.22589 0.42317 1.13250 0.85917 0.97416 0.85606 1.04451 1.27288 1.07184 0.29685 0.40972 0.30633 1.15992 0.82998 0.91216 0.84416 0.95304 0.78001 1.13333 0.00239 0.23928 0.17792 1.16009 0.82982 0.91889 0.88233 0.89588 0.79606 1.12718 -0.00511 0.24492 0.18140 1.16044 0.82956 0.95723 0.74092 0.88769 0.98881 0.84135 0.17959 0.16715 0.19108 1.16044 0.82956 0.95740 0.74232 0.82877 1.02542 0.86273 0.19255 0.15921 0.18783 1.17423 0.81386 0.75740 0.40576 0.92569 0.89288 0.84569 -0.08107 -0.05804 0.18289 1.17427 0.81371 0.77111 0.32962 0.86005 0.95953 0.80719 0.01325 -0.09571 0.17387 1.17437 0.81398 0.75763 0.54396 0.91186 0.95597 0.75769 0.10096 0.09726 0.19623 1.17432 0.81406 0.75422 0.52972 0.92061 0.92238 0.79986 0.12737 0.10183 0.21614 1.17437 0.81413 0.75631 0.51835 0.92937 0.91953 0.78088 0.15351 -0.04105 0.22466 1.17440 0.81412 0.76128 0.50699 0.89941 0.95504 0.76265 0.01003 0.12466 0.19494 1.17452 0.81385 0.80570 0.21720 0.79440 0.90834 0.78982 0.15420 0.14969 0.10932 1.17422 0.81395 0.74562 0.60515 0.84663 0.85406 0.98629 -0.02824 0.02962 0.14199 1.17454 0.81386 0.77971 0.29211 0.84956 0.89322 0.81519 0.19034 0.14093 0.20230 1.17454 0.81388 0.77957 0.28615 0.82257 0.90948 0.82668 0.20943 0.12667 0.18945 0.51415 0.21012 0.51465 0.23213 0.51851 0.23491 0.51797 0.23421 0.49905 0.18478 0.47509 0.13119 -5.1361 0.9314 -0.8148 5.2830 -91.3587 -87.6918 -95.6554 -2.1231 -9.8771 -3.1890 0.2099 3.8769 -4.0868 -2.1231 -9.8771 -3.1890 -95.8081 -21.8952 -1.2393 -75.9230 -8.1106 -17.0583 11.1486 3.1191 3.2798 -2.2349 -3428.0228 -1264.9306 -244.5460 -122.6275 -135.1444 25.4031 -39.9961 14.6838 1.2572 -920.7549 -604.7744 -304.4971 26.9053 -42.7610 7.0484 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.1325999999999 AuxInfo=1/0/N:11,12,9,10,15,16,14,7,8,13,5,6,4,3,1,2/E:(5,6)(11,12)/CRV:1.3,2.3,3.3,4.3,5.2,6.2,8.3,9.3,10.3,11.1,12.1,13.2,14.2,16.1/rA:22OO1N2N2N1N1C3C3C3C3C3C3C3CC2C2HHHHHH/rB:;;s3;;;;s3s7;s7;s8;s9;s10s11;s1s2s7;s4;s5s14;s6s14;s9;s10;s11;s12;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322300 0.000000 4.211278 2.723250 0.000000 5.396230 3.686998 1.292068 0.000000 8.202447 6.546950 4.177634 3.465648 0.000000 7.767152 5.518007 4.447797 3.482979 4.458012 0.000000 2.396119 2.451670 2.460556 3.541534 6.509519 6.520794 0.000000 3.711034 2.978164 1.435853 2.303497 5.239474 5.585738 1.428633 0.000000 2.765126 3.681760 3.749913 4.726769 7.605691 7.789451 1.415785 2.451893 0.000000 4.856288 4.380167 2.484892 2.828224 5.325073 6.172152 2.467845 1.418294 2.830111 0.000000 4.172615 4.880141 4.257895 4.999747 7.659906 8.217011 2.455436 2.828342 1.411383 2.448227 0.000000 5.036863 5.158144 3.764804 4.219584 6.628009 7.494854 2.839620 2.447551 2.448207 1.408940 1.415230 0.000000 1.404591 1.253442 2.869881 4.011462 6.942620 6.426051 1.488955 2.528587 2.524642 3.828471 3.820138 4.326665 0.000000 6.216158 4.223156 2.313451 1.547752 2.669408 2.667646 4.745983 3.659368 6.046800 4.295296 6.446624 5.699118 4.864989 0.000000 7.277711 5.481902 3.223800 2.451545 1.191664 3.507759 5.652460 4.423956 6.844070 4.727266 7.038900 6.106535 5.972110 1.478194 0.000000 7.004211 4.815377 3.409709 2.457732 3.513966 1.190978 5.651247 4.642087 6.947439 5.253029 7.365838 6.624072 5.639159 1.476862 2.446616 0.000000 2.390593 3.944057 4.618032 5.664519 8.570463 8.572837 2.162950 3.436345 1.092972 3.922988 2.183916 3.444450 2.718078 6.908839 7.778019 7.770577 0.000000 5.823576 5.050695 2.700850 2.578851 4.583476 5.791373 3.450527 2.168262 3.924269 1.094564 3.448527 2.188008 4.694673 3.944696 4.117959 4.873344 5.017082 0.000000 4.806938 5.822060 5.351632 6.075986 8.662317 9.267949 3.444616 3.922904 2.174647 3.439482 1.094572 2.180553 4.696736 7.533609 8.089038 8.439318 2.517406 4.355564 0.000000 6.102833 6.233625 4.649858 4.914420 6.990280 8.108974 3.934612 3.438844 3.440452 2.171229 2.180588 1.094994 5.421425 6.375071 6.608876 7.266596 4.351665 2.521394 2.512904 0.000000 5.706335 3.687372 2.341484 2.178748 3.207848 3.212555 4.612796 3.776939 5.987739 4.685134 6.592216 6.040563 4.446756 1.110470 2.121867 2.128074 6.736898 4.542287 7.683956 6.832080 0.000000 0.994778 2.387013 4.729941 5.876486 8.611105 7.887032 3.254183 4.465465 3.745228 5.705717 5.155777 5.985968 1.965662 6.510146 7.643491 7.196434 3.326875 6.622033 5.782765 7.061925 5.883132 0.000000 0.8249975 0.3030979 0.2486035 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= 168 168 168 168 168 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 5886 NPrTT= 31230 LenC2= 5257 LenP2D= 17842. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 6.83D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 168 168 168 168 168 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -752.760695680654 -752.075952266238 0.684743414417 -752.638158333870 -0.562206067632 -752.867149406604 -0.228991072734 -753.008369878358 -0.141220471754 -753.020348219901 -0.011978341544 -753.027372039295 -0.007023819393 -753.028294614110 -0.000922574815 -753.028375771851 -0.000081157741 -753.028390001574 -0.000014229723 -753.028385983338 0.000004018236 -753.028385924782 0.000000058556 -753.028386230821 -0.000000306040 -753.028386291246 -0.000000060425 -753.028386328042 -0.000000036796 -753.028386330713 -0.000000002671 -753.028386331146 -0.000000000433 -753.028386331178 -0.000000000032 -753.028386331157 0.000000000021 -753.028386331 19 7.506994227549e+02 -3.689447057270e+03 1.219721076917e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383063. IVT= 109410 IEndB= 109410 NGot= 402653184 MDV= 291858894 LenX= 291858894 LenY= 291828869 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.02067816e+00 3.66458844e-01 -3.20557066e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.018629537 -0.007175342 0.020606947 0.025922944 -0.011941666 -0.022633256 -0.005980117 0.000995347 -0.035715006 0.009174639 -0.001126091 0.040367189 0.035550998 0.053990384 0.018139784 0.018670001 -0.058591003 0.026247860 -0.008178505 -0.007037751 0.005620958 -0.023392154 0.009913295 -0.004332365 -0.015452802 0.004323608 0.005081265 0.004193043 0.012052897 -0.003458570 -0.011793787 0.000418638 0.003250177 -0.002297209 0.008136758 0.000355086 0.000173135 0.004824387 -0.000109549 0.021336713 -0.002718146 -0.008145757 -0.024296643 -0.049552930 -0.013892954 -0.009732448 0.051882416 -0.021189279 0.002118400 -0.006703655 0.001121091 0.005115640 0.002425078 -0.001685032 -0.005516651 0.000783224 0.001852440 -0.000917949 0.005986484 0.000806864 -0.000317847 -0.000949953 -0.009348842 0.004250137 -0.009935979 -0.002939051 0.058591003 0.018686122 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -753.055333458692 -753.055355805853 -0.000022347161 -753.055355406720 0.000000399133 -753.055356039775 -0.000000633055 -753.055356143527 -0.000000103752 -753.055356160795 -0.000000017268 -753.055356161889 -0.000000001094 -753.055356162153 -0.000000000264 -753.055356162208 -0.000000000055 -753.055356162189 0.000000000020 -753.055356162 10 7.495155129587e+02 -3.618922148442e+03 1.185305921755e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383063. IVT= 109410 IEndB= 109410 NGot= 402653184 MDV= 291858894 LenX= 291858894 LenY= 291828869 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 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 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 -18.830177 -18.788288 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13236 0.85939 0.95278 0.89345 1.16014 1.03411 1.25104 0.39685 0.25674 0.49831 1.13257 0.85911 0.97976 0.85975 1.08473 1.24210 1.03791 0.26106 0.38517 0.37666 1.16001 0.82992 0.91414 0.83623 0.91637 0.93590 0.97694 0.00197 0.22494 0.25444 1.16026 0.82978 0.92556 0.92475 0.85588 0.91999 0.97353 0.00456 0.23830 0.23924 1.16051 0.82953 0.96178 0.76036 0.83769 0.96057 0.88903 0.20135 0.17794 0.19494 1.16051 0.82953 0.96222 0.76081 0.89803 0.84211 0.94626 0.18975 0.20504 0.17777 1.17433 0.81390 0.75511 0.46312 0.92672 0.88200 0.80564 -0.14149 -0.05629 0.21864 1.17438 0.81385 0.76802 0.39326 0.84603 0.93220 0.80217 -0.02474 -0.00617 0.19716 1.17441 0.81400 0.75760 0.56545 0.92844 0.93600 0.73981 0.11258 0.06872 0.20341 1.17439 0.81405 0.75787 0.54267 0.94660 0.91495 0.74980 0.09945 0.08931 0.20654 1.17442 0.81414 0.75842 0.53447 0.94493 0.90581 0.75081 0.12431 -0.01132 0.22392 1.17444 0.81413 0.76041 0.53126 0.91122 0.94220 0.74401 -0.03495 0.13080 0.22805 1.17462 0.81387 0.80549 0.24346 0.80887 0.89832 0.73752 0.08823 0.14113 0.16683 1.17432 0.81398 0.74120 0.63487 0.83678 0.91528 0.88434 -0.00979 0.08682 0.07161 1.17461 0.81393 0.78540 0.30560 0.81437 0.87501 0.83025 0.20671 0.12705 0.19042 1.17460 0.81390 0.78373 0.31085 0.84665 0.80507 0.86969 0.17371 0.21098 0.13461 0.50996 0.20665 0.50843 0.22161 0.51369 0.24149 0.51317 0.24138 0.49198 0.18977 0.47082 0.13840 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O N N N N C C C C C C C C C C H H H H H H -0.435171 -0.218796 -0.050865 -0.071850 0.026313 0.027969 0.158311 0.103850 -0.300424 -0.295639 -0.219904 -0.201568 0.121663 -0.149404 -0.123343 -0.123792 0.283391 0.269957 0.244822 0.245449 0.318250 0.390782 0.00000 -2.73103171e+00 -1.04901062e-01 -2.96293565e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.9416 -0.2666 -0.7531 6.9874 -96.3938 -84.3586 -99.1702 -5.1256 -6.7819 9.4248 -3.0863 8.9490 -5.8626 -5.1256 -6.7819 9.4248 -147.3872 -48.4819 -7.8234 -68.6456 -20.8458 -11.1491 -25.6572 -16.7224 5.5749 17.4440 -4217.4712 -1117.7558 -435.8530 -289.3303 -107.4498 -134.0992 109.7613 42.3207 33.4117 -875.1597 -879.7918 -308.9436 138.2613 61.9693 -74.4125 0 -753.0553562 6.999E-9 2.925E-5 -2.2945938,6.6533303,-4.3587365,-3.8107561,-5.0421704,7.0071284 C01 [X(C10H6N4O2)] -2.7310317 -0.1049011 -0.2962936 @ -0.000005904 0.000005909 -0.000001815 0.000003645 0.000009985 -0.000007963 0.000022861 -0.000012618 0.000026738 -0.000137480 0.000029895 0.000017998 -0.000005054 -0.000002671 -0.000008498 -0.000009211 -0.000002618 -0.000003568 0.000017096 0.000000524 -0.000017219 -0.000004838 0.000033984 0.000016652 -0.000013520 -0.000006204 -0.000009711 0.000010056 -0.000012340 0.000007754 -0.000007228 -0.000001980 0.000002621 0.000007931 0.000003168 -0.000008882 0.000001932 -0.000030708 0.000014038 0.000153194 -0.000022439 -0.000065686 -0.000008886 -0.000000456 0.000031944 -0.000014626 0.000002014 -0.000019872 -0.000002071 0.000001764 0.000004118 0.000006998 0.000002630 0.000003426 -0.000001579 0.000000267 0.000004328 0.000000180 0.000000823 0.000005103 -0.000014071 -0.000004082 0.000009119 0.000000575 0.000005153 -0.000000623 208.1325999999999 AuxInfo=1/0/N:11,12,9,10,15,16,14,7,8,13,5,6,4,3,1,2/E:(5,6)(11,12)/CRV:1.3,2.3,3.3,4.3,5.2,6.2,8.3,9.3,10.3,11.1,12.1,13.2,14.2,16.1/rA:22OO1N2N2N1N1C3C3C3C3C3C3C3CC2C2HHHHHH/rB:;;s3;;;;s3s7;s7;s8;s9;s10s11;s1s2s7;s4;s5s14;s6s14;s9;s10;s11;s12;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000021627 EM64L-G09RevD.01 26-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C10H6N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 208.1325999999999 0 1 AuxInfo=1/0/N:11,12,9,10,15,16,14,7,8,13,5,6,4,3,1,2/E:(5,6)(11,12)/CRV:1.3,2.3,3.3,4.3,5.2,6.2,8.3,9.3,10.3,11.1,12.1,13.2,14.2,16.1/rA:22OO1N2N2N1N1C3C3C3C3C3C3C3CC2C2HHHHHH/rB:;;s3;;;;s3s7;s7;s8;s9;s10s11;s1s2s7;s4;s5s14;s6s14;s9;s10;s11;s12;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21801.inp" -scrdir="/scratch/" chk=000021627-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 000021627 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 2 2 2 2 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 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| 0.000159 0.000040 0.010076 0.003277 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.824302e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 931.0453269765 172 408 172 55 55 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 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.1325999999999 AuxInfo=1/0/N:11,12,9,10,15,16,14,7,8,13,5,6,4,3,1,2/E:(5,6)(11,12)/CRV:1.3,2.3,3.3,4.3,5.2,6.2,8.3,9.3,10.3,11.1,12.1,13.2,14.2,16.1/rA:22OO1N2N2N1N1C3C3C3C3C3C3C3CC2C2HHHHHH/rB:;;s3;;;;s3s7;s7;s8;s9;s10s11;s1s2s7;s4;s5s14;s6s14;s9;s10;s11;s12;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322301 0.000000 4.211278 2.723250 0.000000 5.396231 3.686999 1.292069 0.000000 8.202447 6.546950 4.177634 3.465647 0.000000 7.767152 5.518006 4.447797 3.482979 4.458013 0.000000 2.396119 2.451670 2.460555 3.541534 6.509519 6.520793 0.000000 3.711035 2.978164 1.435853 2.303497 5.239473 5.585738 1.428633 0.000000 2.765126 3.681760 3.749913 4.726769 7.605691 7.789451 1.415785 2.451893 0.000000 4.856288 4.380168 2.484893 2.828224 5.325072 6.172153 2.467845 1.418294 2.830111 0.000000 4.172615 4.880142 4.257895 4.999747 7.659905 8.217011 2.455436 2.828343 1.411384 2.448228 0.000000 5.036864 5.158144 3.764804 4.219583 6.628008 7.494854 2.839620 2.447551 2.448208 1.408940 1.415230 0.000000 1.404591 1.253443 2.869881 4.011462 6.942620 6.426051 1.488955 2.528587 2.524641 3.828472 3.820139 4.326665 0.000000 6.216158 4.223156 2.313451 1.547751 2.669408 2.667646 4.745982 3.659367 6.046799 4.295296 6.446624 5.699117 4.864989 0.000000 7.277710 5.481902 3.223800 2.451544 1.191664 3.507759 5.652459 4.423956 6.844069 4.727266 7.038900 6.106534 5.972110 1.478195 0.000000 7.004211 4.815376 3.409708 2.457732 3.513966 1.190979 5.651247 4.642087 6.947439 5.253029 7.365838 6.624072 5.639159 1.476862 2.446616 0.000000 2.390594 3.944058 4.618032 5.664519 8.570463 8.572837 2.162951 3.436345 1.092972 3.922988 2.183916 3.444450 2.718078 6.908839 7.778019 7.770577 0.000000 5.823576 5.050695 2.700850 2.578851 4.583475 5.791372 3.450526 2.168262 3.924269 1.094564 3.448527 2.188008 4.694672 3.944695 4.117958 4.873344 5.017082 0.000000 4.806939 5.822061 5.351633 6.075986 8.662316 9.267950 3.444617 3.922905 2.174648 3.439483 1.094573 2.180553 4.696737 7.533609 8.089038 8.439318 2.517406 4.355565 0.000000 6.102834 6.233625 4.649859 4.914420 6.990280 8.108975 3.934612 3.438844 3.440452 2.171229 2.180587 1.094994 5.421425 6.375071 6.608876 7.266597 4.351665 2.521395 2.512903 0.000000 5.706335 3.687372 2.341483 2.178748 3.207848 3.212555 4.612795 3.776938 5.987739 4.685134 6.592215 6.040563 4.446756 1.110470 2.121867 2.128074 6.736898 4.542287 7.683956 6.832080 0.000000 0.994778 2.387013 4.729940 5.876486 8.611105 7.887032 3.254183 4.465466 3.745228 5.705718 5.155778 5.985969 1.965662 6.510146 7.643491 7.196434 3.326876 6.622033 5.782766 7.061926 5.883132 0.000000 C10H6N4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.1325999999999 AuxInfo=1/0/N:11,12,9,10,15,16,14,7,8,13,5,6,4,3,1,2/E:(5,6)(11,12)/CRV:1.3,2.3,3.3,4.3,5.2,6.2,8.3,9.3,10.3,11.1,12.1,13.2,14.2,16.1/rA:22OO1N2N2N1N1C3C3C3C3C3C3C3CC2C2HHHHHH/rB:;;s3;;;;s3s7;s7;s8;s9;s10s11;s1s2s7;s4;s5s14;s6s14;s9;s10;s11;s12;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.8249974 0.3030980 0.2486035 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= 5886 NPrTT= 31230 LenC2= 5257 LenP2D= 17842. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 6.83D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 167 167 167 167 167 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -752.790684430429 -752.061877410832 0.728807019596 -752.572386912082 -0.510509501250 -752.881885024527 -0.309498112445 -753.036582848544 -0.154697824017 -753.045642609197 -0.009059760654 -753.054264750377 -0.008622141180 -753.055291023560 -0.001026273183 -753.055433246263 -0.000142222703 -753.055451457104 -0.000018210841 -753.055453888434 -0.000002431330 -753.055360012662 0.000093875772 -753.055358714438 0.000001298224 -753.055360382756 -0.000001668318 -753.055360399614 -0.000000016858 -753.055360446673 -0.000000047059 -753.055360453686 -0.000000007013 -753.055360453782 -0.000000000096 -753.055360453823 -0.000000000040 -753.055360453821 0.000000000002 -753.055360454 20 7.495154109581e+02 -3.618921823784e+03 1.185305725395e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383343. IVT= 109690 IEndB= 109690 NGot= 402653184 MDV= 291858614 LenX= 291858614 LenY= 291828589 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= 14878 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652788 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113280422. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 9.33D-15 1.45D-09 XBig12= 5.43D+02 1.28D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 9.33D-15 1.45D-09 XBig12= 2.31D+02 2.34D+00. 66 vectors produced by pass 2 Test12= 9.33D-15 1.45D-09 XBig12= 1.21D+00 1.78D-01. 66 vectors produced by pass 3 Test12= 9.33D-15 1.45D-09 XBig12= 1.73D-03 6.67D-03. 60 vectors produced by pass 4 Test12= 9.33D-15 1.45D-09 XBig12= 4.45D-07 9.49D-05. 15 vectors produced by pass 5 Test12= 9.33D-15 1.45D-09 XBig12= 6.54D-11 1.04D-06. 3 vectors produced by pass 6 Test12= 9.33D-15 1.45D-09 XBig12= 1.53D-14 1.66D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 342 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 210.859 -7.817 149.469 -0.824 -1.206 80.392 406.545 -18.218 307.721 -15.243 1.500 149.568 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1016.900S 2017-04-26T06:29:24.000+02:00 -18.83018 -18.78830 -14.09733 -14.09377 -14.05017 -14.04644 -10.06128 -10.03303 -9.98566 -9.98281 -9.97875 -9.96606 -9.95029 -9.94953 -9.94879 -9.94772 -1.03667 -0.99981 -0.95612 -0.87440 -0.86309 -0.83172 -0.78894 -0.73898 -0.72561 -0.65625 -0.62251 -0.58542 -0.55707 -0.54874 -0.51218 -0.49875 -0.48603 -0.45839 -0.43910 -0.43140 -0.42636 -0.41720 -0.40011 -0.38165 -0.36526 -0.35664 -0.35124 -0.34824 -0.34115 -0.33305 -0.33239 -0.32607 -0.31759 -0.31636 -0.29614 -0.27118 -0.26750 -0.25838 -0.22251 -0.15003 -0.10843 -0.07482 -0.06404 -0.05292 -0.02898 -0.02787 -0.01405 0.02258 0.04580 0.07147 0.07868 0.10542 0.10785 0.11074 0.11543 0.12916 0.13900 0.14182 0.14596 0.17767 0.18239 0.19221 0.21372 0.22049 0.22531 0.23317 0.24444 0.25381 0.25938 0.26792 0.28876 0.29058 0.30587 0.30854 0.31686 0.32409 0.33147 0.33848 0.34421 0.36140 0.36195 0.36878 0.37679 0.37793 0.39584 0.40103 0.40403 0.40856 0.42548 0.44061 0.44795 0.45441 0.46592 0.47951 0.48901 0.50435 0.54442 0.55757 0.56574 0.57584 0.58415 0.58635 0.59285 0.60902 0.61568 0.62456 0.63590 0.64478 0.65297 0.68002 0.71430 0.72046 0.74048 0.77376 0.79811 0.80208 0.82056 0.84623 0.87353 0.88306 0.90911 0.92561 0.94263 0.96454 0.99206 1.00952 1.03687 1.07683 1.11920 1.12739 1.18599 1.24189 1.26614 1.27628 1.28013 1.33471 1.41158 1.44795 1.57167 1.68937 22.22270 22.35429 22.45738 22.53454 22.53758 22.54027 22.57785 22.63203 22.64400 22.73517 31.34822 31.44480 31.45417 31.49838 41.43663 41.51920 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O N N N N C C C C C C C C C C H H H H H H -0.435176 -0.218792 -0.050857 -0.071844 0.026298 0.027987 0.158387 0.103769 -0.300395 -0.295678 -0.219922 -0.201550 0.121651 -0.149355 -0.123311 -0.123835 0.283386 0.269959 0.244828 0.245443 0.318232 0.390775 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O N N N N C C C C C C C C C C -0.044400 -0.218792 -0.050857 -0.071844 0.026298 0.027987 0.158387 0.103769 -0.017009 -0.025719 0.024906 0.043892 0.121651 0.168877 -0.123311 -0.123835 0.00000 2.70793832e+00 -3.09726030e-01 -3.59001657e-01 2.10859056e+02 -7.81712442e+00 1.49469044e+02 -8.23874118e-01 -1.20574029e+00 8.03921457e+01 -5.1993 -4.2264 -0.4595 -0.0012 -0.0010 -0.0010 17.8354 45.2875 54.7711 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.7943 45.2815 54.7682 64.8758 99.5361 116.4397 133.1045 179.0079 218.5761 263.0835 291.0247 306.9917 348.5339 363.2290 405.3124 435.6604 483.0118 504.1751 548.8665 564.9700 571.2698 589.3537 597.3572 642.0407 679.9029 728.2403 774.1165 785.2657 811.6686 883.3166 899.6938 934.0529 974.1024 1000.6513 1004.1384 1013.6323 1037.5006 1104.6438 1160.7617 1177.4700 1181.9776 1220.3631 1267.7703 1282.7033 1318.1666 1387.4501 1401.5013 1429.0851 1469.3351 1579.5765 1592.1728 1631.9722 2206.7592 2215.4086 2979.2352 3144.7462 3159.6078 3172.2978 3186.3504 3531.4344 9.3316 9.7884 11.1705 9.1249 7.2126 7.9848 6.2253 7.3569 6.9708 9.3932 9.7477 6.4728 8.1425 8.3059 4.3778 5.2659 6.4681 6.9212 4.8640 12.1723 8.2526 1.4190 3.4230 5.9031 3.6568 4.9077 2.9696 1.7146 6.7612 3.0475 2.1828 4.8214 1.4054 4.0921 1.4634 3.6255 2.3079 2.0208 1.6326 1.2931 1.8073 1.3966 1.5223 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