Gaussian 09 GINC-KIMIK2020 CBGUSER 000039035 EM64L-G09RevD.01 5-May-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 228.1140999999999 0 1 AuxInfo=1/0/N:17,16,12,13,8,7,9,11,10,15,14,6,5,2,1,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1,13.1/rA:25OOOOO1O1C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;;s7;s5s7;s1s7;s2s8;s9;s6s8;s3s10;s4s11s14;s12s13;s12;s16;s17;s17;s17;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14580.inp" -scrdir="/scratch/" chk=000039035.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 000039035 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 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 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 R23 R24 R25 R26 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 9 10 11 12 12 13 14 16 17 17 17 10 22 11 23 14 24 15 25 9 13 8 9 10 11 13 12 14 15 16 17 16 15 18 19 20 21 1.3649 0.9685 1.3647 0.9686 1.3643 0.973 1.3643 0.9729 1.226 1.2248 1.3957 1.477 1.4001 1.3997 1.4733 1.4884 1.3954 1.395 1.3379 1.4988 1.477 1.3937 1.0858 1.0952 1.095 1.095 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 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 A35 A36 A37 A38 A39 A40 10 11 14 15 8 8 9 7 7 11 5 5 7 1 1 7 2 2 8 9 9 16 6 6 8 3 3 10 4 4 11 12 12 13 12 12 12 19 19 20 1 2 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 15 15 15 16 16 16 17 17 17 17 17 17 22 23 24 25 9 10 10 11 13 13 7 12 12 7 14 14 8 15 15 16 17 17 8 16 16 10 15 15 11 14 14 13 18 18 19 20 21 20 21 21 111.0395 110.9905 108.4278 108.3882 120.6636 119.8067 119.5298 120.0705 120.3835 119.546 122.0094 119.99 118.0005 122.2211 117.7718 120.0071 122.154 117.9294 119.9166 120.5671 117.1708 122.2621 123.0608 119.3025 117.6366 120.091 119.7993 120.1098 120.0974 119.8132 120.0894 122.7487 120.9426 116.3087 112.0256 110.4462 110.4415 107.6018 107.6014 108.5944 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 22 22 23 23 24 24 25 25 9 9 10 10 8 8 10 10 8 8 9 9 7 7 13 13 7 7 11 11 5 5 7 7 1 1 7 7 2 2 8 8 9 9 17 17 9 9 9 16 16 16 6 6 8 8 3 3 10 10 1 1 2 2 3 3 4 4 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 10 10 11 11 14 14 15 15 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 16 16 16 16 15 15 15 15 7 14 8 15 10 15 11 14 11 13 11 13 5 12 5 12 1 14 1 14 2 15 2 15 6 16 6 16 16 17 16 17 3 15 3 15 4 14 4 14 13 18 13 18 19 20 21 19 20 21 12 18 12 18 4 11 4 11 0.0975 -179.9068 -0.0811 179.9136 -179.9977 0.0019 -0.0135 -179.9892 179.9995 -0.0003 0.0094 -179.9904 -179.9564 -0.0432 0.0337 179.9469 179.991 -0.0046 0.0008 -179.9948 179.9899 -0.0048 -0.0103 179.9951 179.9543 0.0441 -0.0456 -179.9557 179.9577 -0.0541 0.0427 -179.9691 -0.001 179.9993 179.9948 -0.0048 0.0248 -179.9996 -179.9804 -0.0047 0.0019 179.9905 -179.9857 0.0029 -179.9801 60.0886 -60.0525 0.0079 -119.9234 119.9355 -179.9594 0.0516 -0.0457 179.9653 -0.0144 -179.9901 179.9852 0.0095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 134 150 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 25 25 25 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= 7021 NPrTT= 36966 LenC2= 6381 LenP2D= 21812. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 7.32D-05 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00782 0.01048 0.01274 0.01324 0.01432 0.01635 0.01739 0.01902 0.01985 0.02127 0.02132 0.02136 0.02158 0.02160 0.02164 0.02164 0.02165 0.02240 0.07102 0.07251 0.07744 0.10615 0.12561 0.15466 0.15940 0.16005 0.16008 0.16114 0.16338 0.18466 0.19427 0.21578 0.23674 0.24321 0.25000 0.25000 0.25000 0.25007 0.25096 0.25207 0.25510 0.30101 0.31025 0.31828 0.32598 0.33854 0.34241 0.34266 0.34390 0.35345 0.37897 0.38154 0.40478 0.43340 0.44243 0.45726 0.46555 0.48702 0.51325 0.52364 0.52672 0.52789 0.53869 0.58570 0.64080 0.70808 0.73747 0.86853 0.93029 RFO step: Lambda=-1.33129922D-06. 1 2 0.00039765 0.00000019 0.00000014 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 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 A35 A36 A37 A38 A39 A40 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 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 2.57052 1.99252 2.59102 2.02109 2.61306 1.87975 2.63578 1.87789 2.47100 2.47890 2.69437 2.74649 2.70669 2.67511 2.74322 2.81454 2.72315 2.69226 2.61277 2.84686 2.76664 2.65875 2.07006 2.08212 2.08902 2.08902 1.85152 1.83150 1.91092 1.91452 2.09574 2.10298 2.08447 2.09347 2.11240 2.07731 2.10562 2.10245 2.07511 2.11877 2.08597 2.07845 2.13696 2.05940 2.08683 2.08753 2.04590 2.14976 2.09488 2.12824 2.06007 2.07956 2.11789 2.08574 2.12061 2.04367 2.11891 2.13552 2.11177 2.03589 1.94807 1.92909 1.92909 1.90535 1.90536 1.84381 -0.00032 3.14121 0.00024 -3.14132 -3.14156 -0.00003 -0.00004 -3.14157 -3.14150 0.00004 0.00003 3.14157 3.14136 -0.00021 -0.00016 3.14145 3.14142 -0.00010 -0.00024 3.14142 -3.14150 0.00006 0.00015 -3.14148 -3.14159 0.00014 -0.00005 -3.14150 -3.14138 0.00013 0.00020 -3.14148 0.00009 -3.14144 -3.14157 0.00008 -0.00005 3.14148 3.14157 -0.00008 -0.00001 3.14149 -3.14152 -0.00002 -3.14149 1.01758 -1.01736 0.00002 -2.12410 2.12415 3.14158 0.00007 -0.00016 3.14152 0.00001 -3.14152 3.14154 0.00001 0.00006 -0.00044 0.00011 0.00020 -0.00007 0.00006 0.00007 -0.00007 0.00019 0.00052 0.00002 -0.00001 -0.00020 -0.00018 0.00004 0.00001 -0.00004 -0.00015 -0.00008 -0.00007 -0.00011 -0.00012 -0.00007 -0.00010 -0.00001 -0.00001 0.00013 -0.00015 -0.00012 -0.00014 -0.00006 -0.00002 0.00008 -0.00003 -0.00006 0.00009 0.00003 -0.00010 0.00007 0.00003 -0.00007 0.00003 -0.00007 0.00003 0.00004 -0.00002 -0.00002 0.00004 0.00001 -0.00010 0.00010 0.00001 0.00004 -0.00004 -0.00001 -0.00001 0.00002 -0.00003 -0.00003 0.00006 0.00001 -0.00001 -0.00002 0.00002 0.00002 -0.00002 0.00004 0.00005 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 0.00000 0.00002 0.00001 0.00003 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00016 0.00013 0.00008 -0.00047 -0.00008 -0.00001 0.00007 -0.00004 0.00037 0.00028 0.00001 -0.00021 -0.00017 -0.00026 -0.00011 -0.00019 -0.00005 -0.00015 0.00001 -0.00011 -0.00016 -0.00008 -0.00010 -0.00011 -0.00002 -0.00002 -0.00003 -0.00007 0.00008 -0.00007 -0.00010 0.00002 0.00008 -0.00006 -0.00013 0.00020 -0.00013 -0.00012 0.00025 -0.00020 0.00019 0.00001 -0.00020 0.00012 0.00008 -0.00013 0.00011 0.00002 -0.00014 -0.00007 0.00021 0.00003 0.00004 -0.00007 -0.00013 0.00011 0.00002 -0.00010 -0.00006 0.00016 0.00004 -0.00002 -0.00002 0.00003 0.00004 -0.00009 0.00010 0.00014 0.00006 0.00010 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00006 -0.00004 -0.00004 0.00016 0.00003 0.00015 0.00001 0.00006 0.00003 0.00008 0.00005 0.00006 0.00002 0.00006 0.00002 0.00015 0.00005 0.00015 0.00004 -0.00012 -0.00013 0.00001 0.00001 -0.00003 -0.00004 0.00000 -0.00001 -0.00003 -0.00003 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 0.00001 -0.00006 0.00007 0.00000 -0.00006 0.00007 -0.00011 -0.00012 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00034 -0.00079 0.00031 0.00111 0.00004 0.00024 0.00022 0.00002 0.00009 0.00055 0.00014 0.00002 -0.00022 -0.00014 0.00006 0.00031 0.00016 -0.00006 0.00001 -0.00006 -0.00017 -0.00011 -0.00004 -0.00017 0.00005 0.00005 0.00073 -0.00063 -0.00079 -0.00068 -0.00009 -0.00004 0.00013 -0.00004 -0.00004 0.00008 0.00014 -0.00017 0.00003 0.00026 -0.00037 0.00011 -0.00002 -0.00002 0.00004 0.00000 -0.00019 0.00019 -0.00009 -0.00009 0.00019 -0.00002 0.00017 -0.00015 0.00018 -0.00026 0.00009 -0.00009 -0.00012 0.00020 0.00010 -0.00013 -0.00014 0.00028 0.00028 -0.00040 0.00037 0.00041 -0.00042 -0.00048 -0.00004 0.00004 0.00005 -0.00002 -0.00012 -0.00002 -0.00002 0.00007 -0.00025 0.00058 -0.00035 0.00049 0.00017 0.00013 0.00026 0.00022 -0.00016 -0.00010 -0.00025 -0.00019 0.00003 -0.00052 0.00012 -0.00042 0.00023 0.00039 -0.00061 -0.00045 -0.00008 -0.00015 -0.00004 -0.00011 0.00009 0.00017 0.00003 0.00012 0.00006 0.00019 -0.00011 0.00002 -0.00009 -0.00042 0.00024 0.00008 -0.00026 0.00040 -0.00006 -0.00018 0.00050 0.00038 0.00000 -0.00008 0.00007 -0.00001 0.00018 -0.00066 0.00039 0.00063 -0.00004 0.00023 0.00029 -0.00003 0.00046 0.00083 0.00015 -0.00019 -0.00039 -0.00040 -0.00005 0.00012 0.00011 -0.00022 0.00002 -0.00017 -0.00033 -0.00019 -0.00014 -0.00028 0.00002 0.00002 0.00071 -0.00070 -0.00070 -0.00075 -0.00019 -0.00002 0.00021 -0.00010 -0.00018 0.00028 0.00001 -0.00029 0.00028 0.00005 -0.00018 0.00013 -0.00021 0.00010 0.00011 -0.00013 -0.00008 0.00021 -0.00023 -0.00017 0.00040 0.00001 0.00021 -0.00022 0.00004 -0.00015 0.00010 -0.00019 -0.00017 0.00036 0.00015 -0.00015 -0.00016 0.00031 0.00031 -0.00049 0.00048 0.00055 -0.00036 -0.00038 -0.00004 0.00004 0.00005 -0.00002 -0.00017 -0.00008 -0.00006 0.00003 -0.00009 0.00061 -0.00020 0.00050 0.00023 0.00016 0.00034 0.00027 -0.00010 -0.00008 -0.00019 -0.00017 0.00018 -0.00047 0.00027 -0.00038 0.00010 0.00026 -0.00059 -0.00044 -0.00011 -0.00019 -0.00004 -0.00012 0.00006 0.00014 0.00004 0.00012 0.00004 0.00017 -0.00012 0.00001 -0.00008 -0.00048 0.00031 0.00008 -0.00032 0.00047 -0.00017 -0.00030 0.00049 0.00037 -0.00002 -0.00010 0.00006 -0.00002 2.57070 1.99186 2.59141 2.02172 2.61303 1.87999 2.63607 1.87787 2.47146 2.47974 2.69452 2.74629 2.70630 2.67472 2.74317 2.81467 2.72326 2.69205 2.61280 2.84668 2.76632 2.65856 2.06992 2.08185 2.08905 2.08905 1.85222 1.83080 1.91022 1.91377 2.09555 2.10296 2.08468 2.09337 2.11223 2.07759 2.10563 2.10215 2.07540 2.11882 2.08579 2.07858 2.13675 2.05950 2.08694 2.08740 2.04582 2.14997 2.09465 2.12807 2.06046 2.07957 2.11810 2.08552 2.12065 2.04352 2.11901 2.13534 2.11160 2.03625 1.94822 1.92894 1.92893 1.90567 1.90567 1.84331 0.00016 -3.14143 -0.00012 3.14148 3.14158 0.00001 0.00001 3.14159 3.14152 -0.00003 -0.00003 -3.14158 3.14128 0.00040 -0.00036 -3.14124 -3.14154 0.00005 0.00010 -3.14150 3.14159 -0.00001 -0.00004 3.14154 -3.14141 -0.00033 0.00022 3.14130 -3.14128 0.00039 -0.00040 3.14127 -0.00002 3.14156 3.14157 -0.00003 0.00001 -3.14157 -3.14158 0.00003 0.00003 -3.14152 3.14154 -0.00001 -3.14157 1.01710 -1.01705 0.00010 -2.12442 2.12462 3.14141 -0.00023 0.00034 -3.14130 -0.00001 3.14157 -3.14159 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000517 0.000085 0.001347 0.000398 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.083690e-06 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 R23 R24 R25 R26 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 9 10 11 12 12 13 14 16 17 17 17 10 22 11 23 14 24 15 25 9 13 8 9 10 11 13 12 14 15 16 17 16 15 18 19 20 21 1.3603 1.0544 1.3711 1.0695 1.3828 0.9947 1.3948 0.9937 1.3076 1.3118 1.4258 1.4534 1.4323 1.4156 1.4517 1.4894 1.441 1.4247 1.3826 1.5065 1.464 1.4069 1.0954 1.1018 1.1055 1.1055 -DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 10 11 14 15 8 8 9 7 7 11 5 5 7 1 1 7 2 2 8 9 9 16 6 6 8 3 3 10 4 4 11 12 12 13 12 12 12 19 19 20 1 2 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 15 15 15 16 16 16 17 17 17 17 17 17 22 23 24 25 9 10 10 11 13 13 7 12 12 7 14 14 8 15 15 16 17 17 8 16 16 10 15 15 11 14 14 13 18 18 19 20 21 20 21 21 106.0841 104.9374 109.4879 109.694 120.0771 120.4917 119.4312 119.947 121.0317 119.0213 120.6433 120.4614 118.8952 121.3963 119.5172 119.0865 122.4389 117.9948 119.5663 119.6064 117.2212 123.1724 120.0278 121.9391 118.033 119.1498 121.3461 119.5041 121.5019 117.0936 121.4045 122.3565 120.9956 116.6479 111.6163 110.5284 110.5287 109.1687 109.169 105.6424 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 22 22 23 23 24 24 25 25 9 9 10 10 8 8 10 10 8 8 9 9 7 7 13 13 7 7 11 11 5 5 7 7 1 1 7 7 2 2 8 8 9 9 17 17 9 9 9 16 16 16 6 6 8 8 3 3 10 1 1 2 2 3 3 4 4 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 10 10 11 11 14 14 15 15 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 16 16 16 16 15 15 15 7 14 8 15 10 15 11 14 11 13 11 13 5 12 5 12 1 14 1 14 2 15 2 15 6 16 6 16 16 17 16 17 3 15 3 15 4 14 4 14 13 18 13 18 19 20 21 19 20 21 12 18 12 18 4 11 4 -0.0181 -180.0221 0.0138 180.0157 180.0019 -0.0019 -0.0024 180.0012 180.0056 0.0026 0.0016 -180.0014 179.9869 -0.0122 -0.0092 -180.0083 -180.0099 -0.0059 -0.0138 -180.0098 180.0056 0.0037 0.0085 180.0067 -180.0 0.008 -0.003 180.0051 -179.9879 0.0075 0.0113 180.0066 0.0051 180.0088 180.0011 0.0048 -0.0029 -180.0066 -180.0011 -0.0048 -0.0006 -180.0059 180.0043 -0.001 -179.9941 58.3028 -58.2905 0.0011 -121.702 121.7047 179.9991 0.0042 -0.0091 -180.0039 0.0007 180.0043 -180.003 -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|-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 0 0 0 228.1140999999999 AuxInfo=1/0/N:17,16,12,13,8,7,9,11,10,15,14,6,5,2,1,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1,13.1/rA:25OOOOO1O1C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;;s7;s5s7;s1s7;s2s8;s9;s6s8;s3s10;s4s11s14;s12s13;s12;s16;s17;s17;s17;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.520515 0.000000 2.715523 4.750723 0.000000 4.749450 2.718447 2.749982 0.000000 2.572919 6.012015 5.076535 6.363184 0.000000 6.015253 2.590812 6.373949 5.094932 5.343314 0.000000 2.421025 3.683350 3.667753 4.159043 2.367259 3.617032 0.000000 3.682239 2.419599 4.156077 3.666307 3.616050 2.374768 1.395718 0.000000 2.858832 4.915878 4.877023 5.635919 1.225964 4.118015 1.476951 2.496404 0.000000 1.364926 4.157043 2.391106 3.660572 2.822542 4.790979 1.400142 2.418924 2.486012 0.000000 4.157174 1.364681 3.659940 2.390835 4.787024 2.838081 2.421722 1.399653 3.779280 2.793012 0.000000 4.344673 5.127722 6.186399 6.479411 2.354250 3.556998 2.541815 2.889769 1.488400 3.824415 4.289026 0.000000 4.910520 2.855220 5.629276 4.873348 4.119830 1.224841 2.489686 1.473252 2.894107 3.771872 2.482575 2.471764 0.000000 2.363240 3.644762 1.364333 2.386272 4.216485 5.033639 2.421060 2.791747 3.768686 1.395356 2.416102 4.962806 4.264959 0.000000 3.644113 2.364655 2.386112 1.364323 5.023799 4.231312 2.794723 2.419196 4.271618 2.416688 1.394967 5.148877 3.763887 1.393653 0.000000 5.108407 4.329316 6.456882 6.168053 3.555026 2.335097 2.866227 2.524051 2.455757 4.266042 3.807346 1.337916 1.477025 5.126587 4.943138 0.000000 5.254895 6.606564 7.426220 7.947106 2.798831 4.820439 3.895068 4.387155 2.549348 5.035120 5.786749 1.498815 3.863198 6.287877 6.602767 2.485414 0.000000 6.179806 4.951181 7.517381 7.051124 4.459731 2.559485 3.950646 3.488547 3.454834 5.350736 4.661781 2.112571 2.186829 6.175803 5.890582 1.085819 2.717151 0.000000 6.282641 6.949428 8.325104 8.586441 3.880289 4.842551 4.701685 4.935964 3.489544 5.944141 6.310549 2.162665 4.102699 7.122382 7.277994 2.626277 1.095205 2.394328 0.000000 5.268573 7.128477 7.571770 8.296899 2.789210 5.475284 4.217677 4.862143 2.830157 5.217790 6.238061 2.142905 4.485267 6.514870 6.948110 3.198017 1.094981 3.471385 1.767414 0.000000 5.268897 7.128672 7.572325 8.297429 2.789325 5.475478 4.217734 4.862231 2.829840 5.218079 6.238306 2.142876 4.485152 6.515297 6.948486 3.198060 1.095019 3.471520 1.767439 1.778400 0.000000 0.968490 5.970725 3.678210 5.552088 1.746574 6.056554 2.475120 3.860020 2.366343 1.936533 4.616926 3.826300 4.875470 3.186876 4.349937 4.787846 4.528099 5.815177 5.594512 4.478427 4.478011 0.000000 5.968751 0.968577 5.551890 3.680953 6.053902 1.763400 3.858181 2.472511 4.877712 4.614443 1.935838 4.802751 2.362290 4.348938 3.187347 3.812111 6.223851 4.268941 6.428097 6.803418 6.803151 6.285594 0.000000 3.675087 4.642324 0.972961 2.223603 5.960380 6.594472 4.330701 4.556700 5.648659 3.187863 3.770867 6.872508 6.004507 1.909789 2.381759 6.992018 8.183987 8.019099 9.031462 8.370843 8.371441 4.631386 5.532098 0.000000 5.521932 2.189457 3.708635 0.972912 6.875514 4.747788 4.561919 3.780739 6.018337 4.325699 2.387676 6.668613 4.763170 3.183765 1.909287 6.163492 8.163407 6.943734 8.696460 8.574024 8.574524 6.257029 3.143825 3.190523 0.000000 0.7150357 0.4324280 0.2699239 -18.77912 -10.00876 -10.00734 -9.99936 -9.99659 -9.99576 -9.99529 -9.94700 -9.93655 -9.93618 -9.92971 -9.90466 -1.04011 -1.02038 -1.01537 -1.00558 -0.99361 -0.98570 -0.82704 -0.78250 -0.72955 -0.71479 -0.66849 -0.64493 -0.62534 -0.60070 -0.57062 -0.55247 -0.52932 -0.50858 -0.49533 -0.47825 -0.46536 -0.44379 -0.44373 -0.42506 -0.41590 -0.40223 -0.39671 -0.38959 -0.38105 -0.36732 -0.36680 -0.35530 -0.35070 -0.34876 -0.34754 -0.33453 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22.62668 22.69473 22.69632 22.74599 22.81639 41.48060 41.49561 41.51244 41.51460 41.53923 41.56084 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 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|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|V|V|V|V|V|V|V|V -18.82968 -18.81438 -18.81402 -18.79476 -18.78090 -18.77912 -10.00876 -10.00734 -9.99936 -9.99659 -9.99576 -9.99529 -9.94700 -9.93655 -9.93618 -9.92971 -9.90466 -1.04011 -1.02038 -1.01537 -1.00558 -0.99361 -0.98570 -0.82704 -0.78250 -0.72955 -0.71479 -0.66849 -0.64493 -0.62534 -0.60070 -0.57062 -0.55247 -0.52932 -0.50858 -0.49533 -0.47825 -0.46536 -0.44379 -0.44373 -0.42506 -0.41590 -0.40223 -0.39671 -0.38959 -0.38105 -0.36732 -0.36680 -0.35530 -0.35070 -0.34876 -0.34754 -0.33453 -0.32437 -0.31775 -0.28794 -0.26655 -0.24296 -0.22808 -0.21758 -0.20622 -0.14453 -0.06554 -0.04987 0.00004 0.00255 0.04310 0.05910 0.08551 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13220 0.85951 0.94614 0.87884 1.18582 1.04506 1.26051 0.28473 0.26374 0.49530 1.13214 0.85963 0.93560 0.87823 1.21553 1.01119 1.28259 0.38422 0.21979 0.51237 1.13227 0.85944 0.95189 0.88847 0.99825 1.17616 1.29919 0.18593 0.36965 0.50482 1.13218 0.85958 0.94001 0.88826 1.09596 1.08550 1.31332 0.33024 0.27232 0.51914 1.13239 0.85929 0.96276 0.86073 1.32927 1.09019 1.00069 0.43669 0.19632 0.37201 1.13239 0.85930 0.96255 0.86017 1.32458 1.08849 1.00726 0.45339 0.19843 0.37543 1.17413 0.81378 0.73909 0.45441 0.90641 0.92409 0.85400 -0.03458 -0.33688 0.26484 1.17413 0.81381 0.73799 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-15.2260 -0.1293 6.2294 -0.0008 0.0004 -10.7113 -13.7276 0.0007 -10.5013 -20.9451 0.0211 -2.1423 1.6833 -0.0768 -0.0074 -2577.5409 -1816.2160 -98.9540 -30.4055 -0.0184 90.3146 0.0172 -0.0114 0.0012 -797.2842 -516.7752 -294.2900 -0.0117 -0.0059 3.0080 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.1140999999999 AuxInfo=1/0/N:17,16,12,13,8,7,9,11,10,15,14,6,5,2,1,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1,13.1/rA:25OOOOO1O1C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;;s7;s5s7;s1s7;s2s8;s9;s6s8;s3s10;s4s11s14;s12s13;s12;s16;s17;s17;s17;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.589239 0.000000 2.784855 4.828660 0.000000 4.810490 2.797172 2.762200 0.000000 2.526830 6.099921 5.117915 6.432773 0.000000 6.098150 2.507188 6.435185 5.108257 5.521861 0.000000 2.435536 3.731001 3.734870 4.224655 2.399873 3.693357 0.000000 3.730371 2.442571 4.239211 3.740697 3.687536 2.394556 1.425801 0.000000 2.857032 4.936597 4.926958 5.677922 1.307598 4.214264 1.453377 2.494447 0.000000 1.360262 4.229383 2.435121 3.715154 2.826316 4.875745 1.432319 2.481316 2.491917 0.000000 4.219442 1.371110 3.738235 2.460051 4.859170 2.796719 2.460082 1.415610 3.788955 2.859260 0.000000 4.345389 5.156154 6.246747 6.541169 2.429554 3.688054 2.534276 2.888478 1.489393 3.845294 4.303858 0.000000 4.940068 2.857524 5.690706 4.930834 4.210146 1.311778 2.504832 1.451651 2.902560 3.815295 2.470854 2.494340 0.000000 2.420408 3.696388 1.382774 2.390083 4.266182 5.079719 2.476864 2.856480 3.805471 1.441029 2.469451 5.010966 4.307936 0.000000 3.696283 2.396557 2.432219 1.394794 5.074171 4.221059 2.830353 2.454380 4.283725 2.460296 1.424685 5.173099 3.776407 1.406950 0.000000 5.139238 4.320022 6.522628 6.218756 3.669402 2.428198 2.875608 2.499680 2.482871 4.307818 3.793500 1.382621 1.464044 5.174788 4.954017 0.000000 5.243109 6.643315 7.484391 8.012679 2.849338 4.969884 3.888691 4.393553 2.557444 5.049308 5.809156 1.506492 3.896321 6.337163 6.632008 2.541757 0.000000 6.219138 4.941725 7.592254 7.110354 4.582385 2.652699 3.970098 3.473673 3.490936 5.402416 4.652660 2.161372 2.186776 6.232851 5.909180 1.095431 2.789671 0.000000 6.278879 6.983750 8.389946 8.658840 3.939342 4.992707 4.700165 4.939455 3.499120 5.966853 6.330965 2.169439 4.134320 7.176729 7.310252 2.672213 1.101812 2.460706 0.000000 5.231974 7.174369 7.613253 8.356595 2.802173 5.639028 4.204662 4.874579 2.831589 5.214470 6.265219 2.158604 4.530957 6.552520 6.973742 3.270524 1.105464 3.566626 1.798864 0.000000 5.232059 7.174411 7.613256 8.356590 2.801919 5.639014 4.204667 4.874587 2.831505 5.214490 6.265232 2.158607 4.530935 6.552518 6.973737 3.270541 1.105464 3.566645 1.798868 1.761565 0.000000 1.054399 5.988044 3.819779 5.631288 1.559812 6.061187 2.407684 3.828746 2.245548 1.938243 4.632119 3.696120 4.806282 3.274225 4.398411 4.702284 4.381446 5.733606 5.454639 4.310633 4.310902 0.000000 5.991840 1.069513 5.658068 3.845259 6.056665 1.524421 3.831866 2.411528 4.799249 4.651343 1.944166 4.706610 2.235337 4.413510 3.257601 3.662411 6.131350 4.111918 6.325102 6.728261 6.728387 6.217610 0.000000 3.768079 4.748969 0.994722 2.248481 6.034580 6.669764 4.430608 4.671774 5.727423 3.265456 3.880289 6.964878 6.097001 1.954296 2.460712 7.085869 8.274614 8.121730 9.129511 8.445989 8.445987 4.792000 5.691512 0.000000 5.620865 2.301039 3.747594 0.993737 7.000525 4.782957 4.672903 3.895791 6.107204 4.424339 2.489811 6.780070 4.864998 3.226018 1.966509 6.256760 8.281074 7.043476 8.820522 8.689324 8.689321 6.362441 3.366492 3.229487 0.000000 0.6894114 0.4279056 0.2644601 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= 183 183 183 183 183 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 7021 NPrTT= 36966 LenC2= 6371 LenP2D= 21713. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 8.92D-05 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 183 183 183 183 183 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -873.978972089456 -874.069482019514 -0.090509930058 -874.164143012937 -0.094660993423 -873.674581468392 0.489561544545 -874.224216560935 -0.549635092543 -874.266311994556 -0.042095433621 -874.268157285582 -0.001845291026 -874.269028821938 -0.000871536356 -874.269043962596 -0.000015140658 -874.269055979683 -0.000012017087 -874.269057178568 -0.000001198885 -874.269090255536 -0.000033076968 -874.269090288010 -0.000000032474 -874.269090343683 -0.000000055673 -874.269090493938 -0.000000150255 -874.269090505789 -0.000000011851 -874.269090506773 -0.000000000984 -874.269090506826 -0.000000000053 -874.269090506863 -0.000000000037 -874.269090506872 -0.000000000010 -874.269090507 20 8.717872606949e+02 -4.476096244367e+03 1.516071165415e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626264. IVT= 124620 IEndB= 124620 NGot= 939524096 MDV= 788167341 LenX= 788167341 LenY= 788132304 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.07029657e-01 -8.39130195e-01 -2.52514781e-03 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 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.042360248 0.003597004 0.000013342 -0.048062674 0.006336435 0.000019227 0.001989499 0.019664856 -0.000002426 -0.022156575 0.013792283 -0.000006435 0.017273883 0.086082587 -0.000058265 -0.020008469 -0.092705984 -0.000050295 0.020359416 0.008431858 -0.000052939 0.011084296 -0.019523225 -0.000069621 -0.020691311 -0.076343114 0.000133629 0.015154497 0.021998481 -0.000018786 0.019448075 -0.004802122 -0.000032204 0.011799700 0.024119164 -0.000061325 0.017614670 0.081932765 0.000127911 -0.018129513 -0.006110665 0.000015042 0.011541846 -0.001536214 0.000040695 -0.012100809 -0.023801186 -0.000063248 0.001666561 -0.002359171 -0.000008820 0.003332312 -0.006282971 0.000011358 0.001710846 -0.005363528 0.000001595 0.001018730 0.007101492 0.002697417 0.001018012 0.007086306 -0.002677689 0.037071854 0.004828202 0.000013326 0.034824288 -0.019956889 0.000022924 -0.019159662 -0.006617076 0.000007198 -0.004239221 -0.019569287 -0.000001612 0.092705984 0.024022373 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -874.296578167506 -874.296605276167 -0.000027108661 -874.296585551344 0.000019724824 -874.296606719398 -0.000021168054 -874.296607878359 -0.000001158961 -874.296608032699 -0.000000154340 -874.296608069330 -0.000000036631 -874.296608074689 -0.000000005358 -874.296608074918 -0.000000000230 -874.296608074936 -0.000000000018 -874.296608074917 0.000000000019 -874.296608074911 0.000000000006 -874.296608075 12 8.704763584128e+02 -4.445441344176e+03 1.501536081946e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626264. IVT= 124620 IEndB= 124620 NGot= 939524096 MDV= 788167341 LenX= 788167341 LenY= 788132304 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= 17391 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 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 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 V V V V V V V V -18.834773 -18.823857 -18.812941 -18.804523 -18.783347 -18.782809 -10.011485 -10.010919 -10.010520 -10.010468 -10.008600 -10.007062 -9.961459 -9.947713 -9.946317 -9.942745 -9.911687 -1.027039 -1.008544 -0.999749 -0.991720 -0.960109 -0.957400 -0.821646 -0.779731 -0.729304 -0.710671 -0.673377 -0.646994 -0.616009 -0.600766 -0.566938 -0.545390 -0.526555 -0.500375 -0.491665 -0.476127 -0.461254 -0.440909 -0.438571 -0.426229 -0.407854 -0.402774 -0.389508 -0.389254 -0.376570 -0.369033 -0.358268 -0.354205 -0.353067 -0.350865 -0.341900 -0.339558 -0.325535 -0.323856 -0.285004 -0.264296 -0.247345 -0.236019 -0.222142 -0.211686 -0.158870 -0.078501 -0.061833 -0.013069 -0.009754 0.027281 0.047696 0.076807 0.078640 0.090348 0.102167 0.121324 0.125005 0.133655 0.141592 0.146120 0.159133 0.160085 0.177868 0.190468 0.195262 0.212671 0.220028 0.225015 0.229462 0.236599 0.246567 0.251450 0.266520 0.270721 0.274026 0.281342 0.289598 0.310799 0.314121 0.326825 0.329264 0.337674 0.349717 0.353726 0.359862 0.366979 0.387819 0.391798 0.394218 0.405328 0.405839 0.415761 0.439470 0.441961 0.450764 0.467852 0.486071 0.496696 0.498822 0.509244 0.519105 0.523411 0.558581 0.561555 0.568868 0.588815 0.614297 0.632637 0.643752 0.683634 0.695584 0.722456 0.725915 0.740214 0.745580 0.766804 0.771129 0.794666 0.799151 0.812250 0.832297 0.840231 0.868893 0.875386 0.896010 0.934089 0.960472 0.973778 0.993602 1.005205 1.023323 1.028490 1.041605 1.051527 1.060393 1.078739 1.087082 1.109343 1.128050 1.139315 1.162093 1.168400 1.209437 1.243286 1.288902 1.344341 1.604203 1.664875 1.703900 1.720216 1.755451 1.814195 22.190525 22.446853 22.525913 22.533077 22.557584 22.605994 22.615705 22.665054 22.682197 22.716393 22.779898 41.473035 41.488246 41.504477 41.521384 41.541679 41.548162 29.117067 29.116473 29.116244 29.115520 29.117365 29.117517 15.954774 15.954423 15.953384 15.955328 15.954539 15.953845 15.955080 15.950902 15.950456 15.953283 15.955436 2.437610 2.503270 2.501555 2.660019 2.666824 2.691689 1.679486 1.657433 1.753942 1.978203 1.674274 1.789310 1.713623 1.635836 1.676131 1.969708 1.808507 1.765604 1.812520 1.561164 1.918949 1.877672 1.157598 1.742650 1.162701 2.248071 1.490621 1.728217 1.299573 1.790907 1.818191 1.733978 1.638215 2.319565 1.882903 2.355579 2.208597 2.331257 1.892708 1.509039 2.482872 2.488374 2.009978 2.021616 2.025932 2.022613 1.667626 2.061018 1.933638 2.064991 1.826018 1.841721 1.799603 1.680782 1.561865 2.294915 1.887370 1.701504 1.717300 2.292547 2.492546 0.937082 1.987324 2.123062 2.201749 1.659234 1.290169 1.540174 1.257435 1.350093 1.654366 1.956693 2.019331 2.084957 1.302181 2.346214 1.376878 2.500433 2.110243 2.172642 1.839876 1.391927 2.267820 1.453427 2.514042 2.355106 1.843078 2.615694 1.514996 2.014629 1.612550 1.698923 3.222259 1.457832 2.619773 2.423460 2.117957 2.225375 2.745113 1.579918 2.117104 2.273736 2.165274 1.894715 3.218774 2.854767 2.578867 2.652020 3.144690 2.499068 2.556252 2.362050 2.570949 2.708705 2.468271 2.635969 2.332003 2.379697 2.699123 2.731653 2.418664 2.430974 2.598595 3.044220 2.646165 2.444840 2.835749 2.881578 2.889547 2.870343 2.813200 2.740786 2.712781 2.513868 2.751868 2.873714 2.910229 3.005393 2.906205 3.020842 2.785865 3.024286 3.034021 3.004721 2.743083 2.862753 5.218723 5.077335 5.285436 5.116513 5.097220 5.149929 57.414675 57.412587 57.410790 57.408921 57.411679 57.397976 57.393722 57.397498 57.399940 57.388333 57.384557 105.846255 105.845412 105.843530 105.846967 105.843519 105.838245 8.704763584128D+02 PT2297.400S Fri May 5 18:51:01 2017 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 23 24 25 O O O O O O C C C C C C C C C C C H H H H H H H H -0.351862 -0.431278 -0.366054 -0.436511 -0.240354 -0.261995 0.240692 0.298833 -0.048575 -0.084219 -0.055020 0.473289 0.071007 -0.006322 -0.037063 -0.585938 -0.783478 0.277099 0.225516 0.251236 0.251194 0.395775 0.405035 0.389522 0.409471 0.00000 -18.78281 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0.58882 0.61430 0.63264 0.64375 0.68363 0.69558 0.72246 0.72591 0.74021 0.74558 0.76680 0.77113 0.79467 0.79915 0.81225 0.83230 0.84023 0.86889 0.87539 0.89601 0.93409 0.96047 0.97378 0.99360 1.00520 1.02332 1.02849 1.04160 1.05153 1.06039 1.07874 1.08708 1.10934 1.12805 1.13931 1.16209 1.16840 1.20944 1.24329 1.28890 1.34434 1.60420 1.66487 1.70390 1.72022 1.75545 1.81419 22.19053 22.44685 22.52591 22.53308 22.55758 22.60599 22.61570 22.66505 22.68220 22.71639 22.77990 41.47304 41.48825 41.50448 41.52138 41.54168 41.54816 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 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-0.21872 0.00035 0.47452 -0.01040 -0.07777 -0.09107 0.00027 -0.15029 0.03428 0.13301 -0.20322 -0.13066 -0.00009 0.28997 -0.02686 -0.00042 0.00030 -0.19038 -0.21247 -0.00005 0.11217 -0.30857 -0.45533 -0.00027 -0.49125 0.00365 0.00014 -0.26685 -0.00078 -0.06169 0.34164 -0.05059 1.40101 -0.00007 -0.25295 -0.75151 -0.26577 0.09766 0.55997 -0.06226 -0.77197 -0.46223 0.51495 -0.16960 -0.16380 0.88985 0.00019 -0.17808 0.77696 0.06961 -0.06107 0.24654 0.09567 0.23825 -0.06472 0.16533 -0.39227 -0.16615 -0.15209 -0.16605 -0.31742 0.08411 -0.18711 0.03921 -0.25491 -0.00983 0.01862 0.02547 -0.03467 -0.03086 -0.00211 -0.02530 -0.05524 -0.00027 0.01625 0.00050 -0.00266 0.00146 -0.00856 0.00947 -0.01014 -0.00058 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13233 0.85936 0.95300 0.90113 1.18342 1.04387 1.21692 0.30936 0.26059 0.47664 1.13230 0.85944 0.94434 0.90795 1.21043 1.00166 1.23674 0.40020 0.23001 0.49702 1.13232 0.85940 0.95326 0.89912 0.99105 1.16586 1.29472 0.19771 0.36907 0.50468 1.13225 0.85953 0.94191 0.90241 1.07299 1.08150 1.31210 0.33254 0.29243 0.52399 1.13249 0.85923 0.96246 0.89962 1.30421 1.03424 1.03614 0.45556 0.22283 0.40869 1.13249 0.85924 0.96141 0.90195 1.28065 1.04627 1.04852 0.45120 0.24391 0.41565 1.17417 0.81383 0.73772 0.47158 0.90106 0.90965 0.85452 -0.04597 -0.26386 0.27013 1.17415 0.81385 0.73809 0.47261 0.90175 0.91532 0.85675 -0.11326 -0.27668 0.25917 1.17452 0.81368 0.77925 0.39884 0.93783 0.84705 0.71736 0.10234 0.06245 0.18274 1.17440 0.81383 0.77077 0.34798 0.93984 0.80922 0.78992 0.16148 0.04756 0.18429 1.17436 0.81384 0.76632 0.33271 0.95182 0.79987 0.80551 0.10375 0.04726 0.19532 1.17449 0.81386 0.76488 0.40667 0.90923 0.92363 0.71668 -0.13679 -0.22353 0.20884 1.17452 0.81377 0.78359 0.33075 0.94649 0.84476 0.71540 0.00889 0.06512 0.18009 1.17433 0.81394 0.76680 0.33199 0.84918 0.87034 0.84466 0.06670 0.10289 0.20935 1.17429 0.81395 0.76120 0.32635 0.78065 0.92982 0.86703 0.01590 0.08797 0.22644 1.17440 0.81394 0.75373 0.58848 0.91783 0.93940 0.75265 0.23451 0.14384 0.23083 1.17416 0.81431 0.72403 0.73147 0.86460 0.94186 0.93616 0.14668 0.21028 0.23182 0.50941 0.21757 0.51019 0.26664 0.50301 0.24325 0.50301 0.24324 0.42975 0.17789 0.41901 0.18007 0.47094 0.13395 0.46332 0.12566 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 23 24 25 O O O O O O C C C C C C C C C C C H H H H H H H H -0.336621 -0.420095 -0.367188 -0.451638 -0.315461 -0.341284 0.177168 0.258260 -0.016074 -0.039297 0.009249 0.442040 0.136629 -0.030185 0.016401 -0.549606 -0.775388 0.273013 0.223175 0.253737 0.253757 0.392360 0.400919 0.395108 0.411021 0.00000 7.53380451e-02 -7.05902757e-01 7.35272763e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1915 -1.7942 0.0019 1.8044 -78.3434 -115.5342 -97.6162 5.1311 0.0034 0.0024 18.8212 -18.3696 -0.4516 5.1311 0.0034 0.0024 -15.9671 -8.4972 0.0089 -11.3126 -20.6127 0.0023 -2.5138 2.2911 0.0235 0.0054 -2537.1200 -1949.1703 -100.7552 -31.5878 -0.0401 73.9676 0.0246 -0.0825 0.0102 -802.7821 -526.7655 -308.0232 0.0090 -0.0079 1.4256 0 -874.2966081 2.738E-9 1.663E-4 13.9931043,-13.6573722,-0.3357321,3.8148755,0.0025453,0.0018146 C01 [X(C11H8O6)] 0.075338 -0.7059028 0.0007353 @ 0.000470639 0.000046600 0.000018782 -0.000257863 -0.000074295 0.000012372 0.000113985 0.000089914 -0.000000065 -0.000161131 -0.000030999 -0.000000175 0.000090153 0.000171210 0.000032099 -0.000059971 -0.000516398 0.000012243 -0.000134619 0.000244721 -0.000002018 -0.000233861 -0.000212549 -0.000003405 -0.000125810 -0.000274913 -0.000001056 0.000089254 -0.000280511 0.000005854 0.000059373 0.000348333 0.000002470 0.000115936 -0.000024278 -0.000013783 0.000203123 0.000690860 0.000015850 -0.000127968 -0.000039923 -0.000000931 0.000260676 -0.000003962 -0.000000359 -0.000045848 -0.000135804 -0.000012010 0.000053385 -0.000149604 0.000002298 -0.000022810 0.000071741 0.000003111 -0.000074175 0.000061771 0.000000256 -0.000017324 0.000019188 -0.000025322 -0.000019512 0.000018555 0.000025729 -0.000440668 0.000012067 -0.000044346 0.000207351 -0.000022824 -0.000028247 -0.000017077 -0.000080188 -0.000000120 0.000074763 0.000071289 0.000000773 228.1140999999999 AuxInfo=1/0/N:17,16,12,13,8,7,9,11,10,15,14,6,5,2,1,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1,13.1/rA:25OOOOO1O1C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;;s7;s5s7;s1s7;s2s8;s9;s6s8;s3s10;s4s11s14;s12s13;s12;s16;s17;s17;s17;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000039035 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C11H8O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 228.1140999999999 0 1 AuxInfo=1/0/N:17,16,12,13,8,7,9,11,10,15,14,6,5,2,1,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1,13.1/rA:25OOOOO1O1C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;;s7;s5s7;s1s7;s2s8;s9;s6s8;s3s10;s4s11s14;s12s13;s12;s16;s17;s17;s17;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15255.inp" -scrdir="/scratch/" chk=000039035-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 000039035 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 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 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 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 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| 0.000724 0.000174 0.008203 0.001385 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.837446e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1199.1323484127 186 440 186 61 61 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 25 25 25 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 0 0 0 228.1140999999999 AuxInfo=1/0/N:17,16,12,13,8,7,9,11,10,15,14,6,5,2,1,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1,13.1/rA:25OOOOO1O1C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;;s7;s5s7;s1s7;s2s8;s9;s6s8;s3s10;s4s11s14;s12s13;s12;s16;s17;s17;s17;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.589238 0.000000 2.784854 4.828659 0.000000 4.810489 2.797171 2.762200 0.000000 2.526830 6.099920 5.117914 6.432772 0.000000 6.098150 2.507187 6.435184 5.108256 5.521860 0.000000 2.435536 3.731001 3.734870 4.224655 2.399873 3.693356 0.000000 3.730371 2.442571 4.239211 3.740697 3.687536 2.394555 1.425801 0.000000 2.857033 4.936597 4.926958 5.677921 1.307598 4.214263 1.453377 2.494448 0.000000 1.360261 4.229383 2.435121 3.715154 2.826315 4.875745 1.432319 2.481316 2.491916 0.000000 4.219442 1.371110 3.738234 2.460050 4.859169 2.796719 2.460082 1.415609 3.788955 2.859260 0.000000 4.345389 5.156154 6.246746 6.541169 2.429554 3.688054 2.534276 2.888479 1.489393 3.845293 4.303858 0.000000 4.940068 2.857524 5.690705 4.930834 4.210145 1.311778 2.504831 1.451651 2.902559 3.815295 2.470854 2.494340 0.000000 2.420409 3.696388 1.382773 2.390082 4.266182 5.079718 2.476865 2.856481 3.805472 1.441030 2.469451 5.010966 4.307936 0.000000 3.696283 2.396557 2.432219 1.394794 5.074171 4.221059 2.830354 2.454379 4.283725 2.460297 1.424685 5.173099 3.776407 1.406949 0.000000 5.139238 4.320022 6.522628 6.218756 3.669402 2.428199 2.875608 2.499681 2.482871 4.307818 3.793501 1.382621 1.464045 5.174788 4.954018 0.000000 5.243110 6.643315 7.484391 8.012679 2.849337 4.969884 3.888691 4.393554 2.557444 5.049308 5.809156 1.506492 3.896321 6.337163 6.632009 2.541757 0.000000 6.219138 4.941725 7.592254 7.110354 4.582385 2.652700 3.970098 3.473673 3.490936 5.402416 4.652661 2.161372 2.186776 6.232852 5.909181 1.095431 2.789672 0.000000 6.278880 6.983749 8.389945 8.658840 3.939342 4.992707 4.700165 4.939455 3.499120 5.966852 6.330965 2.169439 4.134319 7.176729 7.310252 2.672213 1.101812 2.460706 0.000000 5.231974 7.174369 7.613252 8.356595 2.802173 5.639028 4.204662 4.874579 2.831589 5.214470 6.265219 2.158603 4.530956 6.552521 6.973742 3.270523 1.105464 3.566627 1.798865 0.000000 5.232059 7.174410 7.613255 8.356590 2.801919 5.639014 4.204666 4.874587 2.831504 5.214490 6.265231 2.158607 4.530934 6.552518 6.973737 3.270541 1.105464 3.566645 1.798867 1.761565 0.000000 1.054399 5.988044 3.819779 5.631288 1.559811 6.061187 2.407685 3.828746 2.245548 1.938242 4.632119 3.696120 4.806281 3.274226 4.398412 4.702284 4.381446 5.733606 5.454639 4.310632 4.310901 0.000000 5.991840 1.069513 5.658068 3.845258 6.056665 1.524421 3.831865 2.411528 4.799248 4.651343 1.944165 4.706611 2.235338 4.413510 3.257601 3.662412 6.131350 4.111918 6.325102 6.728261 6.728387 6.217610 0.000000 3.768079 4.748969 0.994722 2.248481 6.034580 6.669764 4.430609 4.671774 5.727424 3.265457 3.880290 6.964879 6.097001 1.954296 2.460712 7.085870 8.274615 8.121731 9.129511 8.445989 8.445986 4.792001 5.691512 0.000000 5.620864 2.301039 3.747595 0.993737 7.000524 4.782956 4.672903 3.895791 6.107203 4.424340 2.489810 6.780069 4.864998 3.226018 1.966509 6.256760 8.281074 7.043476 8.820521 8.689324 8.689321 6.362441 3.366491 3.229487 0.000000 C11H8O6 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 0 0 0 228.1140999999999 AuxInfo=1/0/N:17,16,12,13,8,7,9,11,10,15,14,6,5,2,1,4,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1,13.1/rA:25OOOOO1O1C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;;s7;s5s7;s1s7;s2s8;s9;s6s8;s3s10;s4s11s14;s12s13;s12;s16;s17;s17;s17;s1;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.6894115 0.4279056 0.2644602 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= 7021 NPrTT= 36966 LenC2= 6371 LenP2D= 21713. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 8.92D-05 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 182 182 182 182 182 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -874.012920235836 -874.088193792670 -0.075273556835 -874.119285776744 -0.031091984073 -873.735019565560 0.384266211183 -874.262032960968 -0.527013395408 -874.288823930170 -0.026790969202 -874.293597029347 -0.004773099177 -874.296413488227 -0.002816458880 -874.296563135757 -0.000149647530 -874.296610763365 -0.000047627607 -874.296612635116 -0.000001871752 -874.296666996175 -0.000054361059 -874.296666111477 0.000000884698 -874.296667092059 -0.000000980582 -874.296667086584 0.000000005475 -874.296667236741 -0.000000150157 -874.296667242913 -0.000000006172 -874.296667243099 -0.000000000186 -874.296667243113 -0.000000000014 -874.296667243152 -0.000000000039 -874.296667243 20 8.704760510077e+02 -4.445440775159e+03 1.501535708495e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626568. IVT= 124924 IEndB= 124924 NGot= 939524096 MDV= 788167037 LenX= 788167037 LenY= 788132000 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= 17391 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154509258. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 9.78D-15 1.28D-09 XBig12= 2.01D+03 3.95D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 9.78D-15 1.28D-09 XBig12= 6.84D+02 3.84D+00. 75 vectors produced by pass 2 Test12= 9.78D-15 1.28D-09 XBig12= 1.98D+00 1.79D-01. 75 vectors produced by pass 3 Test12= 9.78D-15 1.28D-09 XBig12= 2.34D-03 5.05D-03. 67 vectors produced by pass 4 Test12= 9.78D-15 1.28D-09 XBig12= 7.69D-07 1.21D-04. 21 vectors produced by pass 5 Test12= 9.78D-15 1.28D-09 XBig12= 5.84D-11 6.87D-07. 2 vectors produced by pass 6 Test12= 9.78D-15 1.28D-09 XBig12= 1.12D-14 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 1.15D-14 Solved reduced A of dimension 390 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 235.366 -0.593 191.093 -0.009 0.002 58.583 663.321 -23.462 634.284 -0.009 0.008 89.076 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1414.300S Fri May 5 18:57:08 2017 -18.83478 -18.82386 -18.81295 -18.80453 -18.78335 -18.78281 -10.01149 -10.01093 -10.01053 -10.01047 -10.00861 -10.00707 -9.96147 -9.94772 -9.94633 -9.94276 -9.91169 -1.02704 -1.00855 -0.99975 -0.99172 -0.96011 -0.95740 -0.82166 -0.77974 -0.72931 -0.71067 -0.67338 -0.64700 -0.61601 -0.60077 -0.56694 -0.54539 -0.52656 -0.50038 -0.49167 -0.47613 -0.46126 -0.44091 -0.43858 -0.42623 -0.40786 -0.40277 -0.38951 -0.38926 -0.37657 -0.36903 -0.35827 -0.35421 -0.35307 -0.35087 -0.34190 -0.33956 -0.32554 -0.32386 -0.28501 -0.26430 -0.24735 -0.23602 -0.22214 -0.21168 -0.15887 -0.07851 -0.06183 -0.01307 -0.00977 0.02728 0.04769 0.07679 0.07863 0.09033 0.10215 0.12132 0.12500 0.13365 0.14158 0.14610 0.15913 0.16007 0.17786 0.19046 0.19526 0.21264 0.21998 0.22501 0.22945 0.23655 0.24656 0.25140 0.26652 0.27071 0.27397 0.28133 0.28961 0.31079 0.31411 0.32683 0.32925 0.33765 0.34969 0.35374 0.35985 0.36696 0.38781 0.39179 0.39423 0.40523 0.40581 0.41573 0.43946 0.44196 0.45076 0.46783 0.48608 0.49668 0.49882 0.50925 0.51911 0.52341 0.55858 0.56158 0.56887 0.58881 0.61429 0.63264 0.64377 0.68365 0.69559 0.72245 0.72591 0.74021 0.74559 0.76681 0.77114 0.79466 0.79917 0.81225 0.83230 0.84025 0.86890 0.87539 0.89602 0.93410 0.96047 0.97378 0.99358 1.00520 1.02326 1.02848 1.04160 1.05152 1.06038 1.07874 1.08709 1.10931 1.12803 1.13930 1.16209 1.16840 1.20945 1.24332 1.28889 1.34433 1.60420 1.66486 1.70391 1.72021 1.75545 1.81420 22.19052 22.44684 22.52591 22.53307 22.55758 22.60598 22.61570 22.66504 22.68219 22.71638 22.77989 41.47303 41.48824 41.50448 41.52138 41.54168 41.54816 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 23 24 25 O O O O O O C C C C C C C C C C C H H H H H H H H -0.336630 -0.420079 -0.367167 -0.451640 -0.315469 -0.341286 0.176903 0.258195 -0.015899 -0.039135 0.009246 0.441815 0.136721 -0.030225 0.016426 -0.549532 -0.775331 0.273014 0.223174 0.253739 0.253758 0.392362 0.400920 0.395102 0.411020 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 17 O O O O O O C C C C C C C C C C C 0.055732 -0.019159 0.027934 -0.040620 -0.315469 -0.341286 0.176903 0.258195 -0.015899 -0.039135 0.009246 0.441815 0.136721 -0.030225 0.016426 -0.276518 -0.044660 0.00000 -4.21709618e-02 7.08727920e-01 7.35415779e-04 2.35365706e+02 -5.92607070e-01 1.91092712e+02 -8.54909266e-03 1.64178665e-03 5.85827608e+01 -0.0001 0.0002 0.0007 7.8622 10.0096 11.2877 72.7882 104.4459 116.2067 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 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|A|A|A|A|A|A|A|A|A 72.7875 104.4404 116.1960 147.5450 158.7467 178.8025 213.7648 239.7227 253.4222 278.4798 292.1532 329.6519 335.0140 367.8461 378.6916 380.3221 425.7748 427.5753 449.5272 480.0679 497.6225 520.3784 539.9403 557.2332 596.1794 630.3957 666.3779 692.6009 735.2736 745.6036 799.2265 825.8137 897.1396 939.3795 968.1352 991.8671 1005.8267 1028.4797 1046.4093 1070.8357 1134.4193 1187.7723 1204.1746 1231.4297 1257.7160 1288.4168 1320.6836 1342.7559 1397.7566 1403.0315 1420.6491 1422.8371 1444.8879 1454.0942 1461.6407 1488.7468 1524.4392 1556.9456 1597.1078 1607.8319 1643.2081 2337.7425 2504.2511 2989.8742 3066.5444 3107.7479 3151.9111 3514.1412 3529.6497 4.3651 2.4145 1.7040 7.9442 6.0577 9.9310 4.3294 5.0522 4.8075 5.0859 4.5808 8.1116 4.5589 8.2097 10.3538 6.1352 5.4840 8.4555 11.9700 1.1302 1.1159 9.3588 9.9749 8.5010 6.6077 6.0189 4.7817 6.0914 6.2699 5.6952 10.1520 6.8250 1.4674 5.6876 4.7943 1.0640 1.8159 1.0602 1.5627 2.9858 4.6676 1.7916 1.8913 3.2663 1.8170 4.3073 2.4190 2.9651 1.5036 3.9614 4.8161 5.3276 1.0450 1.2013 2.8016 5.6769 5.2960 4.1301 3.0947 4.2354 7.4024 1.0790 1.0771 1.0371 1.0954 1.1010 1.0925 1.0653 1.0654 0.0136 0.0155 0.0136 0.1019 0.0899 0.1871 0.1166 0.1711 0.1819 0.2324 0.2304 0.5194 0.3015 0.6545 0.8748 0.5229 0.5857 0.9108 1.4251 0.1535 0.1628 1.4932 1.7134 1.5552 1.3837 1.4093 1.2511 1.7216 1.9971 1.8654 3.8207 2.7423 0.6958 2.9571 2.6476 0.6168 1.0824 0.6607 1.0082 2.0172 3.5391 1.4892 1.6158 2.9183 1.6934 4.2128 2.4859 3.1498 1.7308 4.5945 5.7269 6.3547 1.2854 1.4965 3.5264 7.4131 7.2513 5.8987 4.6509 6.4509 11.7763 3.4744 3.9800 5.4622 6.0692 6.2649 6.3947 7.7509 7.8207 4.0926 0.1282 0.2154 0.4276 0.0746 0.0000 5.8563 0.3049 3.5285 9.4359 8.0853 2.9846 9.1133 0.1756 2.3281 6.0983 0.6344 9.4329 29.2928 260.8133 61.6108 5.5888 1.5182 0.0444 5.4908 1.4545 3.2693 1.5409 1.2043 72.0888 0.4099 6.7352 23.7676 40.8300 55.1789 124.1601 80.7043 134.1590 22.0577 37.3783 81.1741 35.2311 161.6550 66.3463 579.6021 11.5626 294.8829 37.2637 205.6422 181.4160 166.7322 76.1550 14.9148 47.8484 126.8243 181.7629 90.3569 93.6089 32.3873 12.3788 15.2648 121.5919 83.0666 6.9258 7.0867 18.0102 7.1625 137.4611 137.2943 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 -0.15 0.00 0.00 -0.04 0.00 0.00 0.12 0.00 0.00 0.19 0.00 0.00 -0.13 0.00 0.00 -0.12 0.00 0.00 -0.11 0.00 0.00 -0.09 0.00 0.00 -0.07 0.00 0.00 -0.09 0.00 0.00 -0.04 0.00 0.00 0.09 0.00 0.00 -0.08 0.00 0.00 0.02 0.00 0.00 0.05 0.00 0.00 0.04 0.00 0.00 0.32 0.00 0.00 0.12 0.00 0.00 0.24 0.09 0.18 0.48 -0.09 -0.18 0.48 0.00 0.00 -0.18 0.00 0.00 -0.09 0.00 0.00 0.21 0.00 0.00 0.19 0.00 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 0.18 0.00 0.00 -0.07 0.00 0.00 -0.09 0.00 0.00 0.09 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 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