Gaussian 09 GINC-KIMIK2106 CBGUSER 000135808 EM64L-G09RevD.01 11-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 262.1304999999999 0 1 AuxInfo=1/0/N:13,14,16,17,15,12,11,5,9,6,10,2,3,4,7,8,1/E:(1,2)(3,4)(8,10)(9,11)(15,16)/CRV:3.3,4.3,5.3,9.1,11.1,13.1,15.1,16.1/rA:26SOO1OOOO1O1O1O1NCCCC3C3C3HHHHHHHHH/rB:;;s1;;;s1;s1;;;s1;s11;s12;s12;s2s3s12;s5s9s13;s6s10s14;s13;s13;s14;s14;s11;s2;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29231.inp" -scrdir="/scratch/" chk=000135808.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000135808 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 32 16 16 16 16 16 16 16 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 1 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 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 1 1 1 1 2 2 3 4 5 5 6 6 9 10 11 11 12 12 12 13 13 13 14 14 14 4 7 8 11 15 23 15 24 16 25 17 26 16 17 12 22 13 14 15 16 18 19 17 20 21 1.6311 1.4514 1.4513 1.7097 1.3592 0.981 1.2253 0.986 1.356 0.9809 1.3558 0.981 1.2226 1.2245 1.4934 1.0289 1.5371 1.5379 1.5305 1.5118 1.0985 1.0957 1.5122 1.0992 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 7 7 8 15 1 16 17 1 1 12 11 11 11 13 13 14 12 12 12 16 16 18 12 12 12 17 17 20 2 2 3 5 5 9 6 6 10 1 1 1 1 1 1 2 4 5 6 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 7 8 11 8 11 11 23 24 25 26 12 22 22 13 14 15 14 15 15 16 18 19 18 19 19 17 20 21 20 21 21 3 12 12 9 13 13 10 14 14 107.7068 107.4637 104.31 120.0626 109.0277 107.1805 111.8435 115.2949 111.9197 111.9146 117.2553 115.7326 113.4831 108.5334 108.6312 104.6377 112.9486 112.314 109.38 113.3908 110.6978 112.048 106.1544 109.4375 104.5878 114.0635 108.0041 113.9044 106.5103 108.4649 105.2682 121.9333 113.0037 125.0612 123.8724 111.1786 124.9464 123.2928 112.8032 123.9006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 11 4 4 7 7 8 8 23 23 25 25 26 26 1 1 1 22 22 22 11 11 11 14 14 14 15 15 15 11 11 11 13 13 13 15 15 15 11 11 13 13 14 14 12 12 18 18 19 19 12 12 20 20 21 21 1 1 1 1 1 1 1 1 1 2 2 5 5 6 6 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 4 4 4 11 11 11 11 11 11 15 15 16 16 17 17 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 24 24 24 12 22 12 22 12 22 3 12 9 13 10 14 13 14 15 13 14 15 16 18 19 16 18 19 16 18 19 17 20 21 17 20 21 17 20 21 2 3 2 3 2 3 5 9 5 9 5 9 6 10 6 10 6 10 57.3338 -171.9955 -58.4285 161.8027 -59.9627 46.9683 -174.7972 -84.4288 53.8058 -0.2014 -179.7462 -0.1301 -179.5665 0.2783 179.6261 179.905 56.7435 -59.9994 40.7648 -82.3967 160.8604 175.1925 56.0173 -60.3103 -64.2862 176.5386 60.2109 59.998 -59.1773 -175.5049 66.3406 -175.4698 -58.9233 -54.1249 64.0648 -179.3887 179.9998 -61.8106 54.736 -58.0094 122.4625 59.5266 -120.0014 -174.2347 6.2372 116.1511 -63.278 -122.0993 58.4717 -9.7479 170.823 153.5074 -27.1494 34.4671 -146.1897 -78.3969 100.9463 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 156 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 26 26 26 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= 7750 NPrTT= 39723 LenC2= 7019 LenP2D= 23109. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 2.04D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00098 0.00155 0.00250 0.00437 0.00660 0.00735 0.01131 0.01705 0.02227 0.02273 0.02284 0.02326 0.03806 0.04059 0.04184 0.04617 0.04641 0.04965 0.05231 0.05624 0.06127 0.07965 0.09108 0.09543 0.09826 0.10551 0.12689 0.13265 0.13292 0.14704 0.15700 0.15940 0.16031 0.16208 0.16575 0.16969 0.17975 0.18438 0.22223 0.23538 0.23926 0.24822 0.24954 0.25132 0.25487 0.26283 0.26822 0.27826 0.29274 0.30409 0.30956 0.31556 0.31866 0.33861 0.33977 0.34112 0.34354 0.35546 0.41922 0.47155 0.50146 0.50343 0.51196 0.51344 0.52269 0.52850 0.53417 0.66058 0.87693 0.92820 0.93691 0.94882 RFO step: Lambda=-1.08602406D-07. 1 2 0.00083079 0.00000050 0.00000034 0.00000016 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 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 3.48333 3.03940 3.04164 3.50580 2.62062 1.88010 2.35324 1.89306 2.63397 1.88210 2.61750 1.88296 2.36458 2.38116 2.85578 1.97985 2.93820 2.93876 2.93600 2.86507 2.08491 2.08774 2.85739 2.08523 2.09159 1.92375 1.83469 1.62669 2.11516 1.88649 2.01137 1.91402 1.86268 1.91447 1.92043 2.04122 1.82096 1.89778 1.77941 1.99132 1.89143 1.98426 1.93693 1.87861 1.97698 1.89833 1.92773 1.88495 1.90517 1.86699 1.97820 1.91602 1.91527 1.91721 1.88768 1.84450 2.16004 1.94909 2.17377 2.13930 1.92636 2.21748 2.12758 1.94648 2.20906 0.45099 2.75764 -1.47951 -2.91792 -0.82141 1.40199 -2.78469 -1.02645 1.07006 -0.05399 3.06297 -0.01391 3.11765 -0.04853 3.08230 -2.98650 1.15003 -0.94232 1.24143 -0.90523 -2.99757 3.03110 0.93508 -1.10888 -1.10064 3.08653 1.04257 1.02003 -1.07599 -3.11995 0.93297 3.08395 -1.17929 -1.09784 1.05314 3.07308 3.03251 -1.09970 0.92025 -1.31338 1.80335 0.62681 -2.53965 2.80829 -0.35816 3.08207 -0.07011 -1.09749 2.03351 0.92643 -2.22576 2.95420 -0.19877 0.80388 -2.34909 -1.20124 1.92897 -0.00009 0.00006 0.00006 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00004 0.00001 -0.00004 -0.00001 0.00001 0.00006 0.00007 0.00000 0.00002 -0.00006 -0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00000 0.00001 -0.00002 -0.00003 0.00008 0.00004 -0.00006 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00006 0.00002 0.00002 0.00003 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00002 -0.00004 -0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00032 0.00011 0.00005 -0.00020 0.00002 0.00000 -0.00002 0.00001 0.00015 0.00003 -0.00013 0.00001 0.00000 0.00012 0.00037 0.00004 0.00017 -0.00014 -0.00002 -0.00001 -0.00003 -0.00003 0.00001 -0.00002 0.00003 -0.00010 -0.00010 0.00055 0.00001 -0.00029 0.00008 0.00003 -0.00003 -0.00011 0.00004 -0.00008 0.00042 -0.00029 -0.00024 -0.00001 0.00014 0.00010 -0.00011 0.00009 -0.00012 -0.00006 0.00006 0.00006 -0.00012 0.00020 -0.00001 0.00005 0.00000 0.00007 -0.00012 0.00002 -0.00003 0.00000 0.00002 -0.00002 0.00001 0.00002 -0.00003 0.00014 -0.00010 0.00081 0.00068 0.00092 -0.00119 -0.00129 -0.00123 -0.00133 -0.00100 -0.00110 -0.00032 -0.00027 0.00015 0.00004 -0.00018 0.00004 0.00076 0.00080 0.00059 0.00048 0.00052 0.00031 0.00008 0.00012 -0.00012 -0.00003 0.00001 -0.00023 0.00008 0.00012 -0.00012 -0.00041 -0.00030 -0.00024 -0.00017 -0.00006 0.00000 -0.00017 -0.00006 0.00000 0.00057 0.00061 0.00031 0.00035 0.00043 0.00048 0.00025 0.00013 0.00014 0.00002 0.00034 0.00023 -0.00085 -0.00063 -0.00096 -0.00073 -0.00095 -0.00072 -0.00023 0.00004 0.00003 -0.00002 -0.00001 -0.00002 0.00003 0.00002 0.00001 0.00000 -0.00003 -0.00001 0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00009 -0.00005 0.00004 0.00004 0.00000 -0.00003 0.00002 0.00002 -0.00008 -0.00004 0.00001 0.00019 -0.00014 0.00000 -0.00015 0.00009 -0.00001 -0.00005 -0.00007 0.00005 -0.00004 -0.00012 -0.00007 0.00002 0.00008 0.00003 0.00005 0.00005 -0.00010 -0.00005 -0.00002 0.00014 -0.00003 -0.00012 0.00007 -0.00003 0.00008 0.00005 -0.00005 0.00011 -0.00008 -0.00003 -0.00003 0.00002 0.00002 0.00006 -0.00002 -0.00005 -0.00052 -0.00036 -0.00036 -0.00006 -0.00013 0.00004 -0.00002 -0.00010 -0.00016 -0.00016 -0.00007 -0.00019 -0.00013 0.00006 -0.00003 0.00008 0.00010 0.00006 0.00009 0.00011 0.00008 0.00024 0.00030 0.00042 0.00012 0.00018 0.00030 0.00027 0.00033 0.00045 0.00011 0.00019 0.00015 0.00027 0.00034 0.00030 0.00014 0.00021 0.00017 0.00021 0.00031 0.00009 0.00019 0.00025 0.00034 -0.00074 -0.00067 -0.00085 -0.00078 -0.00082 -0.00075 0.00013 0.00003 0.00006 -0.00004 0.00005 -0.00005 -0.00055 0.00015 0.00008 -0.00022 0.00001 -0.00002 0.00001 0.00003 0.00016 0.00003 -0.00017 0.00000 0.00000 0.00014 0.00038 0.00004 0.00014 -0.00023 -0.00008 0.00003 0.00001 -0.00003 -0.00002 0.00000 0.00005 -0.00018 -0.00014 0.00056 0.00020 -0.00043 0.00008 -0.00012 0.00006 -0.00012 -0.00001 -0.00015 0.00047 -0.00034 -0.00036 -0.00008 0.00017 0.00019 -0.00008 0.00014 -0.00007 -0.00016 0.00001 0.00004 0.00002 0.00017 -0.00013 0.00012 -0.00003 0.00015 -0.00007 -0.00003 0.00009 -0.00008 -0.00001 -0.00006 0.00002 0.00003 0.00003 0.00012 -0.00015 0.00030 0.00032 0.00056 -0.00125 -0.00142 -0.00119 -0.00135 -0.00110 -0.00126 -0.00047 -0.00034 -0.00005 -0.00009 -0.00012 0.00000 0.00084 0.00089 0.00065 0.00057 0.00063 0.00038 0.00032 0.00042 0.00030 0.00009 0.00019 0.00007 0.00034 0.00045 0.00033 -0.00029 -0.00010 -0.00009 0.00010 0.00029 0.00030 -0.00003 0.00016 0.00017 0.00078 0.00092 0.00041 0.00054 0.00068 0.00082 -0.00050 -0.00054 -0.00071 -0.00076 -0.00048 -0.00052 -0.00072 -0.00059 -0.00089 -0.00077 -0.00090 -0.00077 3.48279 3.03955 3.04172 3.50557 2.62063 1.88008 2.35325 1.89309 2.63413 1.88213 2.61733 1.88296 2.36459 2.38130 2.85616 1.97989 2.93835 2.93854 2.93593 2.86509 2.08491 2.08770 2.85737 2.08522 2.09164 1.92357 1.83455 1.62726 2.11535 1.88606 2.01144 1.91389 1.86274 1.91435 1.92042 2.04107 1.82143 1.89744 1.77905 1.99125 1.89160 1.98445 1.93686 1.87875 1.97691 1.89817 1.92774 1.88499 1.90519 1.86716 1.97807 1.91614 1.91524 1.91736 1.88761 1.84447 2.16013 1.94902 2.17376 2.13924 1.92638 2.21751 2.12761 1.94660 2.20892 0.45129 2.75795 -1.47895 -2.91917 -0.82282 1.40080 -2.78604 -1.02754 1.06880 -0.05446 3.06263 -0.01396 3.11757 -0.04865 3.08230 -2.98566 1.15092 -0.94167 1.24201 -0.90460 -2.99719 3.03142 0.93550 -1.10858 -1.10055 3.08672 1.04264 1.02037 -1.07554 -3.11962 0.93268 3.08385 -1.17938 -1.09774 1.05342 3.07338 3.03248 -1.09954 0.92042 -1.31260 1.80427 0.62721 -2.53910 2.80897 -0.35734 3.08157 -0.07066 -1.09820 2.03275 0.92595 -2.22628 2.95348 -0.19936 0.80299 -2.34986 -1.20214 1.92820 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000089 0.000022 0.003299 0.000831 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.490842e-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 R23 R24 R25 1 1 1 1 2 2 3 4 5 5 6 6 9 10 11 11 12 12 12 13 13 13 14 14 14 4 7 8 11 15 23 15 24 16 25 17 26 16 17 12 22 13 14 15 16 18 19 17 20 21 1.8433 1.6084 1.6096 1.8552 1.3868 0.9949 1.2453 1.0018 1.3938 0.996 1.3851 0.9964 1.2513 1.2601 1.5112 1.0477 1.5548 1.5551 1.5537 1.5161 1.1033 1.1048 1.5121 1.1035 1.1068 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 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 4 4 4 7 7 8 15 1 16 17 1 1 12 11 11 11 13 13 14 12 12 12 16 16 18 12 12 12 17 17 20 2 2 3 5 5 9 6 6 10 1 1 1 1 1 1 2 4 5 6 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 7 8 11 8 11 11 23 24 25 26 12 22 22 13 14 15 14 15 15 16 18 19 18 19 19 17 20 21 20 21 21 3 12 12 9 13 13 10 14 14 110.2227 105.1197 93.2026 121.1896 108.0878 115.2427 109.665 106.7237 109.6912 110.0323 116.9532 104.3333 108.7346 101.9527 114.0943 108.3708 113.69 110.9781 107.6364 113.2728 108.7662 110.4506 107.9997 109.1581 106.9706 113.3426 109.7797 109.7369 109.8481 108.1559 105.682 123.7612 111.6747 124.5479 122.5727 110.3724 127.052 121.9014 111.5253 126.5701 -DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 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 7 8 11 4 4 7 7 8 8 23 23 25 25 26 26 1 1 1 22 22 22 11 11 11 14 14 14 15 15 15 11 11 11 13 13 13 15 15 15 11 11 13 13 14 14 12 12 18 18 19 19 12 12 20 20 21 1 1 1 1 1 1 1 1 1 2 2 5 5 6 6 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 4 4 4 11 11 11 11 11 11 15 15 16 16 17 17 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 24 24 24 12 22 12 22 12 22 3 12 9 13 10 14 13 14 15 13 14 15 16 18 19 16 18 19 16 18 19 17 20 21 17 20 21 17 20 21 2 3 2 3 2 3 5 9 5 9 5 9 6 10 6 10 6 25.84 158.0009 -84.7696 -167.1843 -47.0631 80.328 -159.5508 -58.8111 61.3101 -3.0935 175.4954 -0.7969 178.6284 -2.7805 176.6026 -171.1138 65.8917 -53.991 71.1289 -51.8656 -171.7483 173.6692 53.5762 -63.5341 -63.0619 176.8452 59.7349 58.4433 -61.6497 -178.76 53.4554 176.6973 -67.5684 -62.9016 60.3403 176.0746 173.75 -63.0081 52.7263 -75.2513 103.3244 35.9134 -145.511 160.9032 -20.5211 176.5896 -4.0172 -62.8816 116.5115 53.0803 -127.5265 169.2632 -11.3888 46.0589 -134.5931 -68.8262 -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 0 262.1304999999999 AuxInfo=1/0/N:13,14,16,17,15,12,11,5,9,6,10,2,3,4,7,8,1/E:(1,2)(3,4)(8,10)(9,11)(15,16)/CRV:3.3,4.3,5.3,9.1,11.1,13.1,15.1,16.1/rA:26SOO1OOOO1O1O1O1NCCCC3C3C3HHHHHHHHH/rB:;;s1;;;s1;s1;;;s1;s11;s12;s12;s2s3s12;s5s9s13;s6s10s14;s13;s13;s14;s14;s11;s2;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.502414 0.000000 3.622931 2.260687 0.000000 1.631057 4.267645 4.983603 0.000000 6.123243 4.889459 4.762820 7.300691 0.000000 4.942342 6.052793 5.015363 6.321401 3.960961 0.000000 1.451365 3.033917 2.835201 2.491344 6.475817 5.590654 0.000000 1.451348 4.747517 4.384267 2.487485 6.389818 4.265783 2.514616 0.000000 5.742551 3.372376 3.367413 6.909901 2.276316 5.178564 5.614183 6.421514 0.000000 3.754813 5.231981 5.046184 4.751975 4.052864 2.271588 4.840714 3.279939 5.172791 0.000000 1.709654 2.772508 3.386885 2.638511 4.663009 4.369486 2.578242 2.548567 4.454430 2.880374 0.000000 2.737123 2.411600 2.449155 4.008582 3.461808 3.711722 3.062252 3.360519 3.112723 2.903480 1.493438 0.000000 4.063133 2.963187 3.520716 5.060973 2.367662 4.073617 4.502641 4.655005 2.428560 3.137885 2.460174 1.537123 0.000000 3.108816 3.727903 2.784100 4.632900 3.588440 2.390466 3.468731 3.077343 3.744898 2.419023 2.462346 1.537934 2.563485 0.000000 3.056872 1.359223 1.225308 4.279976 4.257497 4.859876 2.631257 4.011102 3.005752 4.388362 2.393323 1.530494 2.547864 2.503954 0.000000 5.279351 3.571675 3.661951 6.429568 1.356043 4.309738 5.456624 5.804921 1.222592 4.103229 3.830000 2.548247 1.511837 3.117185 3.058625 0.000000 3.781560 4.960110 4.292275 5.098422 3.647057 1.355818 4.563687 3.309161 4.608861 1.224460 3.044114 2.559038 3.033688 1.512226 3.881581 3.671072 0.000000 4.320883 2.677220 3.920652 5.029007 3.074743 5.141297 4.709981 5.157877 2.711266 3.947567 2.682304 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191 192 193 194 195 196 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|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|V -88.38402 -18.83895 -18.83131 -18.83070 -18.81866 -18.78878 -18.78491 -18.78269 -18.77950 -18.77212 -14.04552 -10.06393 -10.05817 -10.04947 -10.01253 -9.94708 -9.93485 -7.98225 -6.00119 -6.00025 -5.99854 -1.14267 -1.06338 -1.05600 -1.04510 -1.00362 -0.99802 -0.97729 -0.97081 -0.95702 -0.89375 -0.77828 -0.71807 -0.68050 -0.64735 -0.61272 -0.60293 -0.58105 -0.55142 -0.50708 -0.49244 -0.47654 -0.46305 -0.45344 -0.44502 -0.44091 -0.43697 -0.43264 -0.42662 -0.41767 -0.40429 -0.39438 -0.38473 -0.37000 -0.36465 -0.35586 -0.35222 -0.34060 -0.33570 -0.31875 -0.31470 -0.30608 -0.30046 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 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|26 H 1S|2S 0.74093 1.22756 0.97454 1.00746 1.18676 0.26742 1.79731 1.80159 1.79828 0.20885 0.20700 0.20856 0.71731 0.77025 0.72548 0.46482 0.24745 0.40265 1.13225 0.85945 0.94844 0.87075 1.26024 1.00910 1.21312 0.48965 0.19955 0.41265 1.13250 0.85914 0.97588 0.85144 1.02058 1.29832 1.07341 0.35290 0.42013 0.20079 1.13235 0.85938 0.94358 0.94328 1.15319 1.15541 1.15427 0.44914 0.37817 0.39884 1.13231 0.85941 0.95469 0.86425 1.04764 1.19082 1.23571 0.23682 0.39883 0.46679 1.13229 0.85942 0.95287 0.86978 1.21968 1.04355 1.21356 0.44887 0.22790 0.41753 1.13257 0.85896 0.96513 1.01079 1.21643 1.07314 1.11115 0.45274 0.32649 0.34969 1.13258 0.85897 0.96561 1.00899 1.23493 0.96856 1.19265 0.44832 0.26956 0.40949 1.13250 0.85917 0.97706 0.84037 1.26640 1.08578 1.04265 0.41832 0.24827 0.32215 1.13246 0.85922 0.97073 0.84580 1.06717 1.27166 1.06749 0.37192 0.41988 0.23640 1.15926 0.83098 0.81001 0.86174 0.86544 1.20490 1.00914 0.16422 0.47635 0.31767 1.17440 0.81387 0.73732 0.51339 0.79993 0.88972 0.86683 -0.05051 0.03045 -0.06205 1.17415 0.81411 0.72272 0.69752 0.84134 0.98266 0.89891 0.08456 0.21873 0.15082 1.17415 0.81411 0.72216 0.67077 0.97033 0.84164 0.91279 0.27507 0.07306 0.12535 1.17454 0.81382 0.80626 0.18365 0.74142 0.86750 0.85980 0.17359 0.12608 0.08222 1.17457 0.81391 0.80961 0.21421 0.87207 0.81803 0.77746 0.12371 0.08121 0.15224 1.17458 0.81394 0.80953 0.20305 0.73882 0.88820 0.83210 0.13454 0.11018 0.08185 0.50440 0.21077 0.50758 0.21041 0.50752 0.20852 0.50452 0.17232 0.47631 0.14913 0.47384 0.13160 0.46685 0.12350 0.47667 0.13597 0.47594 0.13643 3.7467 -0.0899 3.8031 5.3394 -102.6012 -99.1905 -108.4783 16.0264 -6.2965 -9.7637 0.8221 4.2329 -5.0550 16.0264 -6.2965 -9.7637 151.2982 5.2641 18.4981 21.1736 -11.4093 17.6456 11.8832 -1.2331 -7.5027 6.6318 -2485.3950 -1104.8180 -534.3409 142.1384 -54.3786 159.4794 -44.7565 -1.5288 -13.5624 -746.3483 -530.1366 -386.6321 -65.3476 -15.8364 -3.2301 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 0 262.1304999999999 AuxInfo=1/0/N:13,14,16,17,15,12,11,5,9,6,10,2,3,4,7,8,1/E:(1,2)(3,4)(8,10)(9,11)(15,16)/CRV:3.3,4.3,5.3,9.1,11.1,13.1,15.1,16.1/rA:26SOO1OOOO1O1O1O1NCCCC3C3C3HHHHHHHHH/rB:;;s1;;;s1;s1;;;s1;s11;s12;s12;s2s3s12;s5s9s13;s6s10s14;s13;s13;s14;s14;s11;s2;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.887759 0.000000 3.483708 2.322344 0.000000 1.843301 5.219835 5.271214 0.000000 6.521081 4.178593 5.308723 7.340390 0.000000 5.068839 6.088848 5.056823 5.896204 5.564434 0.000000 1.608379 3.474592 3.318175 2.834479 6.984651 6.390035 0.000000 1.609565 4.950594 3.788877 2.745217 7.245686 4.407907 2.803373 0.000000 5.714378 3.256840 3.502345 7.030631 2.320865 4.706790 6.052393 6.142984 0.000000 3.945934 5.304271 5.052918 4.253184 4.890575 2.313218 5.382288 3.906495 4.768036 0.000000 1.855187 3.039589 3.357597 2.687298 4.767723 4.381598 2.807385 2.929034 4.361148 2.863813 0.000000 2.875241 2.434860 2.481730 4.125863 3.783547 3.776925 3.563533 3.509084 2.917434 2.918645 1.511215 0.000000 4.143645 2.759600 3.680628 5.000866 2.390134 4.325980 4.751781 4.943227 2.480023 3.187930 2.382126 1.554830 0.000000 3.428432 3.728715 2.803510 4.730663 4.388344 2.396209 4.408777 3.317970 3.135146 2.478802 2.573136 1.555127 2.603637 0.000000 3.180774 1.386772 1.245283 4.765531 4.342178 4.904297 3.158735 3.889508 2.949183 4.426229 2.485481 1.553666 2.561456 2.509256 0.000000 5.402342 3.151649 3.950962 6.454516 1.393836 4.678912 5.856272 6.032897 1.251283 4.177732 3.782075 2.564943 1.516127 3.145135 3.045343 0.000000 3.959401 4.973607 4.286237 4.758512 4.771167 1.385120 5.282708 3.661542 4.095987 1.260058 3.037959 2.562849 3.142678 1.512067 3.885475 3.826237 0.000000 4.255230 2.468856 4.034526 4.943384 2.654181 5.365545 4.601806 5.353316 3.138646 3.972623 2.526585 2.176800 1.103285 3.537544 2.799578 2.132993 4.111443 0.000000 4.456822 3.819291 4.579188 4.991007 2.597360 3.996389 5.338547 5.144239 3.207301 2.535076 2.640634 2.199636 1.104782 2.862913 3.523356 2.149085 2.825769 1.774632 0.000000 4.426478 3.915156 2.903015 5.809526 4.070193 2.572393 5.217028 4.283679 2.452446 3.245372 3.510122 2.190307 2.856804 1.103454 2.762494 2.820918 2.153359 3.862236 3.220631 0.000000 3.092757 4.038156 2.528580 4.583559 5.421515 2.716885 4.028766 2.595797 3.929803 3.110720 2.893611 2.192261 3.548691 1.106821 2.677210 4.116347 2.134102 4.354516 3.881675 1.761508 0.000000 2.345578 3.998831 4.218971 2.605732 4.928593 3.967510 3.620603 3.094578 4.792820 2.069959 1.047692 2.097257 2.651352 2.724601 3.393744 4.092725 2.619876 2.941576 2.456510 3.724290 3.149593 0.000000 4.393116 0.994904 2.416211 5.809491 4.940470 6.837243 3.650147 5.405034 3.823740 6.210847 3.873490 3.305785 3.731469 4.451295 1.959992 3.940439 5.795601 3.425767 4.804447 4.551276 4.594265 4.878320 0.000000 2.337521 5.150233 5.557341 1.001765 7.470240 6.711652 2.795480 3.550905 7.302074 4.952986 3.003927 4.479628 5.200197 5.341022 4.958887 6.664013 5.493716 4.926319 5.267414 6.376702 5.265454 3.093561 5.682622 0.000000 7.333253 4.720251 5.731072 8.259139 0.995963 6.050537 7.730530 7.984049 2.405954 5.678850 5.639509 4.522758 3.264849 4.974995 4.895865 1.967292 5.423333 3.555188 3.530852 4.458989 5.972693 5.842117 5.358287 8.400936 0.000000 5.596870 6.899303 5.987176 6.153746 6.088820 0.996419 7.028941 4.903846 5.519204 2.396553 4.914998 4.516109 4.927270 3.269231 5.764246 5.358264 1.963914 5.929622 4.400714 3.525326 3.594995 4.314920 7.693516 7.002238 6.602259 0.000000 0.5453773 0.3358657 0.2661480 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= 192 192 192 193 193 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 7750 NPrTT= 39723 LenC2= 6951 LenP2D= 22650. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 2.38D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 193 193 193 193 193 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1361.66341363791 -1361.33986704787 0.323546590043 -1362.07342359774 -0.733556549875 -1362.25101648813 -0.177592890386 -1362.42863801551 -0.177621527380 -1362.44288223694 -0.014244221430 -1362.44678436491 -0.003902127973 -1362.44724175971 -0.000457394800 -1362.44728213251 -0.000040372801 -1362.44728767112 -0.000005538612 -1362.44735118110 -0.000063509979 -1362.44735082733 0.000000353768 -1362.44735157461 -0.000000747277 -1362.44735166336 -0.000000088754 -1362.44735172572 -0.000000062353 -1362.44735172784 -0.000000002119 -1362.44735172793 -0.000000000098 -1362.44735172800 -0.000000000063 -1362.44735172799 0.000000000005 -1362.44735173 19 1.359479858315e+03 -6.374745513723e+03 2.071675223935e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329653. IVT= 136594 IEndB= 136594 NGot= 2818572288 MDV= 2632065224 LenX= 2632065224 LenY= 2632026367 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.47404669e+00 -3.53695124e-02 1.49626165e+00 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 16 8 8 8 8 8 8 8 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.046245450 -0.003584733 0.078625174 -0.000984385 -0.003901103 0.029528833 0.007001535 -0.000234362 -0.034152138 -0.050713448 -0.000398971 0.060444772 0.010182218 0.026785937 0.008018339 0.011191871 0.001706106 -0.023566126 -0.004876854 -0.126085037 -0.106034394 -0.029591507 0.154682294 -0.052778391 0.010130256 -0.036403280 -0.019555974 -0.009664800 0.018052327 0.044255789 0.033443704 -0.014427498 0.039736520 -0.024615837 0.008566028 0.002507615 0.001855630 -0.001823964 0.015710175 0.030042298 0.002216685 -0.013870003 0.010186740 -0.004915891 -0.001455762 -0.025088597 0.012056858 0.009646400 -0.006758657 -0.026259578 -0.013974898 -0.005839414 -0.006756976 -0.001095066 -0.001961334 0.007158616 -0.003209849 0.000843309 -0.001569561 -0.006370322 -0.005820662 -0.003211535 -0.002466796 -0.005528552 0.004015650 -0.004056439 -0.000845495 -0.006407632 -0.007995210 0.000098906 -0.006588695 0.002171040 0.011166594 -0.003460105 -0.005601301 -0.000098967 0.010788419 0.005538012 0.154682294 0.032975826 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1362.53383142339 -1362.53385041515 -0.000018991753 -1362.53384682758 0.000003587563 -1362.53385069677 -0.000003869187 -1362.53385076061 -0.000000063836 -1362.53385081121 -0.000000050600 -1362.53385081504 -0.000000003831 -1362.53385081565 -0.000000000611 -1362.53385081572 -0.000000000068 -1362.53385081569 0.000000000025 -1362.53385082 10 1.357483320873e+03 -6.251293753577e+03 2.011513193256e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329653. IVT= 136594 IEndB= 136594 NGot= 2818572288 MDV= 2632065224 LenX= 2632065224 LenY= 2632026367 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= 19306 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 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 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 V -88.348117 -18.840696 -18.838237 -18.835785 -18.823088 -18.806534 -18.805863 -18.800951 -18.797019 -18.793181 -14.068982 -10.073430 -10.069985 -10.065554 -10.015854 -9.953326 -9.944809 -7.937172 -5.956699 -5.955966 -5.954730 -1.050926 -1.047936 -1.044703 -1.030450 -0.969348 -0.967103 -0.966089 -0.941369 -0.924181 -0.881802 -0.768733 -0.721332 -0.674558 -0.644412 -0.601438 -0.589772 -0.550627 -0.522978 -0.506297 -0.479511 -0.471835 -0.464171 -0.452680 -0.449322 -0.440604 -0.439780 -0.434768 -0.430519 -0.424981 -0.408232 -0.397357 -0.384895 -0.365571 -0.363873 -0.362876 -0.359071 -0.350592 -0.308508 -0.304922 -0.303750 -0.299201 -0.297064 -0.291299 -0.282014 -0.275436 -0.269463 -0.263592 -0.259516 -0.251882 -0.143721 -0.099231 -0.088303 -0.080805 -0.075966 -0.037417 0.008150 0.012360 0.017337 0.022098 0.036220 0.071623 0.082592 0.085748 0.109174 0.115776 0.117528 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121.098825 29.115597 29.115801 29.115472 29.118686 29.117972 29.117828 29.117123 29.116868 29.116362 22.046022 15.957852 15.957652 15.956330 15.959471 15.954102 15.953962 18.409771 17.472521 17.477229 17.479773 2.503781 2.495361 2.526088 2.577297 2.832312 2.850329 2.849803 2.777290 2.880624 1.879109 1.746373 1.572220 1.956912 2.551827 1.970729 1.916944 1.861131 1.884852 1.800368 1.413754 2.088243 1.748515 1.802512 2.198961 2.468310 1.985696 1.892630 2.078023 1.891033 1.693923 1.825061 2.361863 2.330490 1.682011 2.091996 1.951283 1.919890 2.309289 2.342441 2.349363 2.271096 2.310390 2.366251 2.261373 2.368469 2.429270 2.416082 2.439415 2.245463 3.549612 3.025378 2.356795 2.328470 2.368134 3.178878 2.801845 1.709103 1.635151 1.580116 1.683957 1.645878 1.865748 1.733462 2.281261 2.281018 1.911535 2.027985 2.263844 2.303994 1.876902 1.443076 1.849900 1.776382 1.671282 1.620011 1.763522 1.655938 2.049881 2.134081 1.488532 2.038175 2.202939 2.432410 2.203848 1.858566 1.742534 2.222857 2.216415 2.195847 2.594280 2.617437 2.278225 2.610809 3.031378 2.992500 2.817260 2.294497 2.367973 2.165416 2.510925 2.567111 2.484971 2.491515 2.425354 2.584974 2.516690 2.541772 2.504905 2.522759 2.577882 2.586279 2.592663 2.687354 2.753831 2.681671 2.863520 2.776656 2.896176 2.815277 2.775702 2.759703 2.906921 2.738830 2.834578 2.877416 2.663420 3.007902 2.864298 2.834624 2.918240 2.844315 2.827469 2.787414 2.789342 2.977061 2.902320 2.741336 2.977938 2.961309 2.739634 2.760727 3.292156 4.405187 3.688864 3.329192 3.399240 4.651976 4.773573 4.924470 4.849906 5.017905 5.226069 5.187971 5.230038 13.845419 13.873751 13.797977 29.653509 57.408265 57.399596 57.399853 57.407593 57.393061 57.380129 80.071568 105.861303 105.854671 105.854924 105.853838 105.852936 105.848857 105.841522 105.840885 105.839349 495.174443 1.357483320873D+03 PT5387.800S 2017-07-11T05:21:23.000+02:00 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 26 S O O O O O O O O O N C C C 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 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|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|V -88.34812 -18.84070 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6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 N 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 26 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 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|26 H 1S|2S 0.74111 1.22728 0.97835 1.00509 1.18278 0.48778 1.79637 1.79656 1.79536 0.21009 0.20786 0.20966 0.68094 0.70639 0.67089 0.49262 0.27403 0.43564 1.13234 0.85937 0.95322 0.88982 1.25507 0.99408 1.20271 0.49336 0.20316 0.42116 1.13256 0.85909 0.98064 0.85671 1.00875 1.30977 1.05041 0.34652 0.43748 0.20950 1.13265 0.85917 0.96701 0.95769 1.24961 1.08897 1.00177 0.52963 0.42385 0.33106 1.13237 0.85936 0.95449 0.89361 1.00441 1.25598 1.18523 0.21248 0.49802 0.40777 1.13236 0.85935 0.95630 0.88901 1.24700 1.00467 1.19544 0.48718 0.20503 0.41096 1.13289 0.85883 0.98669 1.01397 1.19475 0.83586 1.22354 0.47656 0.28452 0.47207 1.13290 0.85881 0.98802 1.01151 1.20591 1.04122 1.00383 0.47699 0.38676 0.36164 1.13254 0.85914 0.97635 0.86411 1.29055 1.02557 1.05849 0.43999 0.36560 0.22049 1.13252 0.85919 0.97188 0.86692 1.04180 1.28848 1.05011 0.38018 0.44639 0.23281 1.15982 0.83032 0.85972 0.93868 0.80351 1.12183 0.98112 0.17664 0.36335 0.33740 1.17443 0.81390 0.73257 0.54571 0.79813 0.87826 0.86137 -0.02128 0.07682 -0.04515 1.17421 0.81409 0.72374 0.68630 0.82695 0.97020 0.90330 0.07034 0.22907 0.14818 1.17417 0.81414 0.72003 0.68906 0.97748 0.82560 0.90955 0.27311 0.06563 0.12537 1.17463 0.81388 0.80637 0.22520 0.73144 0.85298 0.84798 0.17225 0.10903 0.08471 1.17468 0.81396 0.81008 0.23774 0.86882 0.71854 0.83323 0.10304 0.17753 0.06443 1.17470 0.81395 0.81050 0.24179 0.70618 0.88399 0.82515 0.16276 0.09551 0.07021 0.49799 0.18315 0.50196 0.20141 0.49858 0.18421 0.49456 0.17928 0.47139 0.15967 0.46799 0.13386 0.47272 0.13988 0.47037 0.14271 0.46939 0.14066 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 26 S O O O O O O O O O N C C C C C C H H H H H H H H H 1.101192 -0.404282 -0.191444 -0.541398 -0.403711 -0.387297 -0.479662 -0.467584 -0.232832 -0.270277 -0.572392 0.185242 -0.546375 -0.574146 0.181536 0.197952 0.215267 0.318855 0.296635 0.317207 0.326152 0.368941 0.398150 0.387400 0.386917 0.389955 0.00000 1.78050047e+00 3.43677086e-02 1.28919447e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.5256 0.0874 3.2768 5.5880 -105.9623 -93.6465 -113.6469 2.8214 -4.8078 -6.1007 -1.5437 10.7721 -9.2284 2.8214 -4.8078 -6.1007 161.6694 23.2309 19.1021 53.8033 -20.6173 43.0204 0.3359 -2.5908 -18.5767 5.5169 -2574.0236 -1045.5533 -712.5805 11.5354 -21.2931 60.0344 -12.1887 -63.7434 -5.7508 -789.7903 -599.8661 -424.6494 -53.0811 5.7556 33.1024 0 -1362.5338508 7.797E-9 3.385E-5 -1.1477188,8.0087764,-6.8610576,2.0976429,-3.5745121,-4.535709 C01 [X(C6H9N1O9S1)] 1.7805005 0.0343677 1.2891945 @ -0.000020037 0.000064012 0.000101267 0.000004890 -0.000006832 -0.000003617 -0.000004797 0.000012934 -0.000019092 0.000023696 -0.000029425 -0.000090828 0.000023681 -0.000004416 0.000031253 -0.000006576 -0.000020987 0.000039969 0.000007572 -0.000063362 0.000012105 -0.000016719 0.000059654 -0.000023098 0.000004979 -0.000005114 -0.000009912 -0.000013193 -0.000015538 0.000073859 -0.000045151 0.000000804 0.000047174 0.000042381 0.000039713 -0.000142190 0.000005957 0.000003035 0.000052124 0.000013551 -0.000020105 0.000049835 0.000009195 0.000002728 0.000011769 -0.000037749 0.000009642 -0.000024625 0.000007150 0.000020456 -0.000079759 -0.000008168 -0.000022583 -0.000008524 -0.000002789 -0.000011649 -0.000008116 0.000000732 0.000000830 -0.000003569 -0.000000426 0.000013286 -0.000004775 0.000019912 -0.000008476 0.000002036 -0.000006722 0.000013790 -0.000016827 -0.000007130 -0.000019287 0.000005186 0.000004163 -0.000010705 -0.000011673 0.000001599 -0.000002406 0.000020028 262.1304999999999 AuxInfo=1/0/N:13,14,16,17,15,12,11,5,9,6,10,2,3,4,7,8,1/E:(1,2)(3,4)(8,10)(9,11)(15,16)/CRV:3.3,4.3,5.3,9.1,11.1,13.1,15.1,16.1/rA:26SOO1OOOO1O1O1O1NCCCC3C3C3HHHHHHHHH/rB:;;s1;;;s1;s1;;;s1;s11;s12;s12;s2s3s12;s5s9s13;s6s10s14;s13;s13;s14;s14;s11;s2;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2103 CBGUSER 000135808 EM64L-G09RevD.01 11-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C6H9NO9S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.1304999999999 0 1 AuxInfo=1/0/N:13,14,16,17,15,12,11,5,9,6,10,2,3,4,7,8,1/E:(1,2)(3,4)(8,10)(9,11)(15,16)/CRV:3.3,4.3,5.3,9.1,11.1,13.1,15.1,16.1/rA:26SOO1OOOO1O1O1O1NCCCC3C3C3HHHHHHHHH/rB:;;s1;;;s1;s1;;;s1;s11;s12;s12;s2s3s12;s5s9s13;s6s10s14;s13;s13;s14;s14;s11;s2;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12957.inp" -scrdir="/scratch/" chk=000135808-Freq.chk nprocshared=8 mem=21GB #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 000135808 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 32 16 16 16 16 16 16 16 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 1 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 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| 0.000150 0.000048 0.020776 0.005812 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.490397e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1519.7633989497 196 456 196 70 70 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 26 26 26 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 0 262.1304999999999 AuxInfo=1/0/N:13,14,16,17,15,12,11,5,9,6,10,2,3,4,7,8,1/E:(1,2)(3,4)(8,10)(9,11)(15,16)/CRV:3.3,4.3,5.3,9.1,11.1,13.1,15.1,16.1/rA:26SOO1OOOO1O1O1O1NCCCC3C3C3HHHHHHHHH/rB:;;s1;;;s1;s1;;;s1;s11;s12;s12;s2s3s12;s5s9s13;s6s10s14;s13;s13;s14;s14;s11;s2;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.887759 0.000000 3.483708 2.322343 0.000000 1.843301 5.219836 5.271214 0.000000 6.521080 4.178594 5.308723 7.340390 0.000000 5.068838 6.088848 5.056823 5.896204 5.564434 0.000000 1.608379 3.474593 3.318175 2.834480 6.984651 6.390034 0.000000 1.609565 4.950593 3.788876 2.745217 7.245686 4.407907 2.803373 0.000000 5.714378 3.256839 3.502345 7.030631 2.320865 4.706790 6.052392 6.142983 0.000000 3.945934 5.304272 5.052918 4.253184 4.890575 2.313218 5.382289 3.906496 4.768036 0.000000 1.855187 3.039589 3.357597 2.687299 4.767723 4.381597 2.807385 2.929034 4.361148 2.863813 0.000000 2.875240 2.434860 2.481730 4.125864 3.783547 3.776925 3.563533 3.509084 2.917434 2.918645 1.511215 0.000000 4.143645 2.759599 3.680628 5.000867 2.390134 4.325980 4.751782 4.943227 2.480023 3.187930 2.382126 1.554830 0.000000 3.428432 3.728715 2.803510 4.730663 4.388344 2.396209 4.408777 3.317970 3.135146 2.478803 2.573136 1.555128 2.603637 0.000000 3.180774 1.386772 1.245283 4.765531 4.342179 4.904296 3.158735 3.889507 2.949183 4.426229 2.485481 1.553665 2.561456 2.509255 0.000000 5.402342 3.151649 3.950963 6.454517 1.393836 4.678911 5.856273 6.032897 1.251283 4.177732 3.782076 2.564944 1.516127 3.145135 3.045343 0.000000 3.959401 4.973607 4.286237 4.758512 4.771168 1.385120 5.282708 3.661543 4.095988 1.260058 3.037959 2.562849 3.142678 1.512067 3.885474 3.826237 0.000000 4.255230 2.468856 4.034526 4.943384 2.654181 5.365544 4.601806 5.353316 3.138646 3.972623 2.526585 2.176800 1.103285 3.537544 2.799577 2.132994 4.111444 0.000000 4.456821 3.819291 4.579188 4.991007 2.597360 3.996388 5.338547 5.144239 3.207301 2.535075 2.640633 2.199636 1.104783 2.862913 3.523355 2.149085 2.825769 1.774633 0.000000 4.426478 3.915156 2.903015 5.809527 4.070193 2.572393 5.217028 4.283679 2.452446 3.245373 3.510122 2.190308 2.856804 1.103454 2.762494 2.820918 2.153360 3.862237 3.220631 0.000000 3.092757 4.038155 2.528580 4.583559 5.421514 2.716884 4.028765 2.595797 3.929802 3.110720 2.893610 2.192261 3.548690 1.106821 2.677210 4.116347 2.134102 4.354515 3.881674 1.761508 0.000000 2.345577 3.998831 4.218971 2.605732 4.928593 3.967510 3.620603 3.094577 4.792820 2.069959 1.047692 2.097257 2.651353 2.724601 3.393745 4.092726 2.619877 2.941577 2.456509 3.724291 3.149593 0.000000 4.393116 0.994904 2.416211 5.809490 4.940470 6.837243 3.650147 5.405033 3.823739 6.210847 3.873490 3.305784 3.731468 4.451295 1.959992 3.940439 5.795600 3.425766 4.804447 4.551275 4.594264 4.878320 0.000000 2.337521 5.150233 5.557340 1.001764 7.470240 6.711652 2.795480 3.550904 7.302073 4.952986 3.003927 4.479627 5.200197 5.341022 4.958886 6.664013 5.493715 4.926318 5.267413 6.376702 5.265453 3.093560 5.682621 0.000000 7.333253 4.720250 5.731072 8.259139 0.995962 6.050537 7.730530 7.984048 2.405954 5.678849 5.639509 4.522758 3.264848 4.974995 4.895865 1.967292 5.423333 3.555188 3.530853 4.458989 5.972692 5.842117 5.358286 8.400935 0.000000 5.596869 6.899303 5.987176 6.153746 6.088820 0.996419 7.028941 4.903846 5.519205 2.396553 4.914998 4.516109 4.927270 3.269232 5.764245 5.358264 1.963914 5.929622 4.400714 3.525327 3.594995 4.314919 7.693516 7.002238 6.602259 0.000000 C6H9NO9S 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 0 262.1304999999999 AuxInfo=1/0/N:13,14,16,17,15,12,11,5,9,6,10,2,3,4,7,8,1/E:(1,2)(3,4)(8,10)(9,11)(15,16)/CRV:3.3,4.3,5.3,9.1,11.1,13.1,15.1,16.1/rA:26SOO1OOOO1O1O1O1NCCCC3C3C3HHHHHHHHH/rB:;;s1;;;s1;s1;;;s1;s11;s12;s12;s2s3s12;s5s9s13;s6s10s14;s13;s13;s14;s14;s11;s2;s4;s5;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5453773 0.3358656 0.2661480 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= 7750 NPrTT= 39723 LenC2= 6951 LenP2D= 22650. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 2.38D-03 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 193 193 193 193 193 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1361.70146500623 -1361.90593548961 -0.204470483381 -1361.11915663394 0.786778855666 -1361.23902183404 -0.119865200092 -1362.37863351810 -1.139611684059 -1360.51150313394 1.867130384152 -1362.28839520663 -1.776892072686 -1362.50836833236 -0.219973125728 -1362.52883073751 -0.020462405151 -1362.53242010561 -0.003589368106 -1362.53373251298 -0.001312407365 -1362.53376000116 -0.000027488186 -1362.53377927951 -0.000019278346 -1362.53378372711 -0.000004447596 -1362.53386799543 -0.000084268318 -1362.53386635094 0.000001644486 -1362.53386838015 -0.000002029210 -1362.53386838896 -0.000000008814 -1362.53386850969 -0.000000120727 -1362.53386853937 -0.000000029680 -1362.53386854057 -0.000000001198 -1362.53386854085 -0.000000000277 -1362.53386854087 -0.000000000027 -1362.53386854088 -0.000000000011 -1362.53386854 24 1.357483254196e+03 -6.251293835735e+03 2.011513314048e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329973. IVT= 136914 IEndB= 136914 NGot= 2818572288 MDV= 2632064904 LenX= 2632064904 LenY= 2632026047 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= 19306 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 2818571828 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190200963. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.09D-14 1.23D-09 XBig12= 2.94D+02 5.73D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.09D-14 1.23D-09 XBig12= 3.02D+02 5.58D+00. 78 vectors produced by pass 2 Test12= 1.09D-14 1.23D-09 XBig12= 1.31D+00 2.61D-01. 78 vectors produced by pass 3 Test12= 1.09D-14 1.23D-09 XBig12= 1.74D-03 7.55D-03. 72 vectors produced by pass 4 Test12= 1.09D-14 1.23D-09 XBig12= 4.42D-07 5.98D-05. 13 vectors produced by pass 5 Test12= 1.09D-14 1.23D-09 XBig12= 3.44D-11 6.84D-07. 3 vectors produced by pass 6 Test12= 1.09D-14 1.23D-09 XBig12= 9.79D-15 1.58D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 400 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 138.011 0.225 123.996 -1.281 1.210 118.285 223.044 8.986 259.345 9.237 7.888 318.411 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1218.800S 2017-07-11T05:24:11.000+02:00 -88.34811 -18.84070 -18.83824 -18.83577 -18.82309 -18.80654 -18.80586 -18.80095 -18.79702 -18.79318 -14.06897 -10.07343 -10.06999 -10.06555 -10.01586 -9.95333 -9.94482 -7.93717 -5.95669 -5.95596 -5.95472 -1.05093 -1.04794 -1.04470 -1.03045 -0.96935 -0.96711 -0.96609 -0.94137 -0.92418 -0.88180 -0.76873 -0.72134 -0.67456 -0.64441 -0.60144 -0.58977 -0.55062 -0.52298 -0.50630 -0.47951 -0.47184 -0.46417 -0.45268 -0.44932 -0.44060 -0.43978 -0.43477 -0.43052 -0.42498 -0.40824 -0.39735 -0.38489 -0.36557 -0.36388 -0.36288 -0.35907 -0.35059 -0.30851 -0.30492 -0.30375 -0.29920 -0.29706 -0.29130 -0.28201 -0.27543 -0.26946 -0.26359 -0.25951 -0.25188 -0.14372 -0.09923 -0.08830 -0.08081 -0.07597 -0.03741 0.00816 0.01236 0.01734 0.02210 0.03622 0.07162 0.08259 0.08574 0.10917 0.11577 0.11754 0.13253 0.14136 0.15967 0.16675 0.17173 0.18340 0.19035 0.20044 0.22751 0.23667 0.24425 0.26239 0.29299 0.31360 0.31569 0.33377 0.34155 0.35527 0.37383 0.37524 0.38919 0.40366 0.40915 0.42264 0.43373 0.43726 0.44068 0.45958 0.47500 0.48080 0.49247 0.50561 0.51858 0.54128 0.57769 0.58543 0.59028 0.59346 0.59907 0.60606 0.61677 0.63032 0.63383 0.65868 0.68635 0.70066 0.70851 0.72145 0.72869 0.74148 0.75027 0.75807 0.77156 0.78560 0.80110 0.80381 0.80823 0.81894 0.84849 0.86056 0.86971 0.87786 0.88977 0.90622 0.91793 0.95052 0.96713 0.96795 1.00764 1.03154 1.04682 1.07254 1.09921 1.13781 1.16023 1.17287 1.26233 1.31610 1.39815 1.41998 1.45729 1.54930 1.55954 1.60056 1.65916 1.69464 1.71747 1.76445 5.02032 5.02535 5.04566 7.16942 22.32557 22.37288 22.43422 22.55431 22.61833 22.63050 31.45421 41.33466 41.39372 41.42204 41.43092 41.43612 41.46041 41.50834 41.51702 41.53826 191.37835 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 26 S O O O O O O O O O N C C C C C C H H H H H H H H H 1.101217 -0.404307 -0.191448 -0.541408 -0.403696 -0.387309 -0.479677 -0.467592 -0.232825 -0.270291 -0.572300 0.185042 -0.546339 -0.574338 0.181621 0.197923 0.215369 0.318876 0.296662 0.317252 0.326228 0.368933 0.398145 0.387399 0.386911 0.389950 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 S O O O O O O O O O N C C C C C C 1.101217 -0.006162 -0.191448 -0.154010 -0.016785 0.002641 -0.479677 -0.467592 -0.232825 -0.270291 -0.203367 0.185042 0.069200 0.069142 0.181621 0.197923 0.215369 0.00000 -1.76792820e+00 8.43666687e-02 -1.30431208e+00 1.38010553e+02 2.24865606e-01 1.23995775e+02 -1.28133151e+00 1.21009112e+00 1.18285047e+02 -6.0114 -0.0022 -0.0019 -0.0017 5.2942 11.4475 36.3993 38.5734 44.8143 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 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|A|A|A 36.3541 38.4824 44.7964 57.6411 71.0985 78.1418 82.6456 105.1948 135.0387 154.5387 172.7550 182.3325 205.5429 240.3982 247.0330 281.5091 302.0788 320.8079 322.1005 354.4435 375.7545 387.8244 437.4277 488.6107 499.0768 510.7192 548.9933 559.5969 573.8399 581.3358 617.8394 633.6315 644.6962 656.5269 726.1529 764.9681 834.2545 850.7265 868.2279 889.9006 910.2146 930.3493 952.4643 1037.3198 1039.0928 1061.1255 1080.0239 1091.3025 1115.9793 1163.8182 1226.9139 1240.0892 1265.1462 1275.5291 1300.2852 1350.6895 1377.2754 1398.6756 1433.3057 1439.3130 1627.9994 1656.9139 1662.7905 3014.7259 3029.5015 3077.9957 3089.6780 3243.3311 3478.3342 3509.5494 3514.8644 3527.0495 8.9055 9.5862 8.0843 10.1303 10.1258 11.2083 9.9862 7.7952 3.9465 4.6385 7.4037 11.0394 2.3773 2.3998 5.5840 4.6761 6.9275 2.9421 7.9221 7.8823 5.8280 8.8482 4.5417 3.9738 1.7834 2.2214 3.9907 7.3511 3.2958 2.3040 2.8454 1.9160 1.7324 1.5646 5.8189 3.5702 3.9228 9.3036 4.0956 3.2672 2.0776 2.6598 3.9466 2.8831 2.3214 2.6039 2.0931 1.4365 1.9100 2.7354 1.1940 1.5349 1.6410 1.6013 1.8005 1.9578 2.1536 1.5624 1.1019 1.0822 7.4235 8.6404 9.2347 1.0639 1.0610 1.0958 1.0989 1.0742 1.0662 1.0640 1.0641 1.0643 0.0069 0.0084 0.0096 0.0198 0.0302 0.0403 0.0402 0.0508 0.0424 0.0653 0.1302 0.2162 0.0592 0.0817 0.2008 0.2183 0.3724 0.1784 0.4843 0.5834 0.4848 0.7841 0.5120 0.5590 0.2617 0.3414 0.7087 1.3563 0.6394 0.4588 0.6399 0.4532 0.4242 0.3973 1.8078 1.2309 1.6086 3.9672 1.8190 1.5244 1.0142 1.3564 2.1095 1.8278 1.4768 1.7275 1.4385 1.0080 1.4015 2.1829 1.0590 1.3907 1.5475 1.5350 1.7936 2.1044 2.4069 1.8009 1.3337 1.3209 11.5923 13.9760 15.0435 5.6972 5.7376 6.1165 6.1805 6.6577 7.6001 7.7216 7.7458 7.8006 1.1639 0.6185 0.6244 2.2770 3.8902 1.1827 0.7136 0.2163 26.4286 17.6354 6.7883 1.6591 12.2071 54.7673 1.9079 22.4890 9.2424 1.4743 4.0683 0.3784 47.5079 39.2548 1.8780 26.3097 5.7480 21.8613 125.5562 216.4166 59.5172 54.9128 7.8931 74.1790 84.0143 77.5778 91.1970 13.5284 65.2898 83.9688 3.5577 36.7824 67.5583 15.2257 86.4918 208.0570 259.7009 135.3588 116.5780 138.5162 53.2166 15.2362 2.7855 4.3236 1.7580 4.2947 23.6033 146.1706 96.6299 20.3652 73.1400 44.1607 140.9892 49.1306 329.3929 12.4105 5.8754 2.7620 1.0812 135.8642 68.2600 44.7806 37.6532 54.7656 16 8 8 8 8 8 8 8 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.03 0.10 0.01 -0.06 -0.03 -0.06 -0.10 -0.08 -0.02 -0.05 -0.05 -0.05 -0.01 -0.20 -0.06 0.47 -0.01 0.16 0.01 0.14 0.21 -0.07 0.25 -0.13 -0.06 0.03 -0.02 -0.02 -0.04 0.01 -0.04 -0.05 -0.01 -0.04 -0.03 -0.01 -0.03 0.00 -0.02 -0.01 -0.05 0.01 -0.06 -0.05 -0.03 -0.03 -0.05 -0.03 0.13 -0.03 0.05 -0.02 0.04 -0.06 -0.05 0.04 0.04 -0.06 0.01 -0.06 -0.07 -0.12 0.07 -0.07 -0.08 -0.07 -0.08 -0.04 -0.07 -0.08 -0.10 0.01 -0.01 -0.21 -0.07 0.55 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