Gaussian 09 GINC-KIMIK2035 CBGUSER 000000632 EM64L-G09RevD.01 13-Apr-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 162.07919999999996 0 1 AuxInfo=1/0/N:7,6,9,8,10,11,12,5,1,2,3,4/CRV:5.3,6.3,7.3,8.2,10.1,12.1/rA:21OO1OO1N2CCCCC3C3C3HHHHHHHHH/rB:;;;;;s6;s5s6;s7;s5s9;s1s2s8;s3s4s10;s6;s6;s7;s7;s8;s9;s9;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6015.inp" -scrdir="/scratch/" chk=000000632.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 000000632 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 0 0 0 0 2 0 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 (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 1 1 2 3 3 4 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 11 20 11 12 21 12 8 10 7 8 13 14 9 15 16 11 17 10 18 19 12 1.3555 0.9809 1.222 1.3417 0.981 1.2046 1.4615 1.2851 1.5185 1.5217 1.0963 1.0979 1.5174 1.0971 1.0954 1.4944 1.0968 1.5046 1.095 1.0967 1.4885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 8 7 7 7 8 8 13 6 6 6 9 9 15 5 5 5 6 6 11 7 7 7 10 10 18 5 5 9 1 1 2 3 3 4 1 3 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 20 21 10 8 13 14 13 14 14 9 15 16 15 16 16 6 11 17 11 17 17 10 18 19 18 19 19 9 12 12 2 8 8 4 10 10 111.9413 112.2254 118.9436 108.9247 109.5212 110.0125 110.6661 110.9336 106.761 109.6058 109.601 110.6523 109.7466 110.1314 107.067 113.5101 105.4694 108.2626 110.2217 111.156 107.9266 112.3933 110.303 109.6794 109.6437 107.1357 107.5208 127.0674 116.5711 116.3162 124.2601 110.6805 125.0592 127.7629 108.6493 123.5877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 21 21 10 10 10 8 8 8 8 8 13 13 13 14 14 14 7 7 7 13 13 13 14 14 14 6 6 6 15 15 15 16 16 16 5 5 6 6 17 17 7 7 18 18 19 19 5 5 9 9 1 1 3 3 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 12 12 8 8 8 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 12 12 12 12 2 8 4 10 6 11 17 9 12 9 15 16 9 15 16 9 15 16 5 11 17 5 11 17 5 11 17 10 18 19 10 18 19 10 18 19 1 2 1 2 1 2 5 12 5 12 5 12 3 4 3 4 -0.0061 179.8749 0.0409 -179.9829 25.77 146.5341 -98.1484 -3.5123 179.0414 60.0558 -60.4456 -178.2958 -178.7864 60.7122 -57.1379 -61.737 177.7616 59.9115 -54.225 -172.2736 68.1045 -174.6804 67.271 -52.3509 67.0069 -51.0417 -170.6636 -38.4159 -161.1074 80.6487 81.997 -40.6945 -158.9384 -160.3766 76.9319 -41.312 176.5026 -3.6175 -60.6068 119.2731 60.9543 -119.1658 10.4359 -172.1121 133.4981 -49.0499 -110.1068 67.3452 -92.2551 87.7224 90.0181 -90.0045 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 119 126 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 21 21 21 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= 4095 NPrTT= 21189 LenC2= 3845 LenP2D= 13594. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.90D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00128 0.00150 0.00636 0.00695 0.01311 0.01998 0.02185 0.02466 0.03190 0.03464 0.03968 0.04394 0.04714 0.04987 0.05228 0.05691 0.05866 0.06035 0.07873 0.07963 0.08005 0.08216 0.09424 0.09890 0.12077 0.14801 0.15035 0.16669 0.18663 0.19129 0.20995 0.23175 0.24646 0.25240 0.26442 0.26921 0.28973 0.29798 0.29931 0.31571 0.33651 0.33934 0.33989 0.34042 0.34088 0.34177 0.34281 0.34438 0.34860 0.35687 0.42118 0.50835 0.51727 0.55558 0.70795 0.87539 0.96356 RFO step: Lambda=-3.84807344D-08. 1 2 0.00059411 0.00000035 0.00000024 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.63645 1.88283 2.35810 2.62291 1.88309 2.37520 2.82636 2.46588 2.91835 2.92055 2.08876 2.09058 2.91597 2.09358 2.08683 2.90011 2.09153 2.87925 2.08712 2.09554 2.86050 1.91351 1.89379 2.08082 1.91396 1.93858 1.92235 1.91180 1.90141 1.87506 1.91767 1.91529 1.92759 1.91434 1.92157 1.86676 2.02355 1.84258 1.84199 1.93948 1.94078 1.86539 1.94174 1.95675 1.93261 1.90080 1.88932 1.83864 2.22124 2.06062 2.00132 2.14568 1.94013 2.19737 2.13731 1.99969 2.14616 0.05631 -3.08885 0.00146 3.13626 0.24113 2.39622 -1.91517 0.02730 -3.11914 1.03160 -1.07463 -3.12843 -3.13597 1.04098 -1.01282 -1.06075 3.11620 1.06240 -0.77036 -2.87400 1.33351 -2.90204 1.27751 -0.79817 1.33473 -0.76890 -2.84458 -0.77441 -2.90776 1.32750 1.33240 -0.80095 -2.84887 -2.90115 1.24868 -0.79924 1.69326 -1.45203 -2.38248 0.75541 -0.26211 2.87578 0.25508 -2.88181 2.42048 -0.71641 -1.87218 1.27412 0.04107 -3.10735 -3.10477 0.02999 -0.00007 -0.00002 0.00008 0.00000 0.00001 0.00005 -0.00006 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00000 -0.00004 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00002 -0.00004 0.00002 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 0.00002 0.00008 0.00000 0.00000 0.00006 -0.00008 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00004 0.00001 0.00000 0.00001 -0.00006 0.00009 -0.00009 -0.00002 -0.00002 0.00007 0.00001 -0.00002 -0.00005 0.00000 -0.00004 -0.00001 0.00004 -0.00001 0.00001 0.00001 0.00003 -0.00006 -0.00002 0.00011 -0.00003 -0.00004 -0.00004 0.00005 -0.00004 -0.00001 0.00000 0.00004 0.00002 -0.00008 0.00007 -0.00004 -0.00002 0.00006 -0.00001 -0.00003 0.00005 0.00024 0.00051 0.00011 0.00007 -0.00006 0.00005 -0.00003 0.00003 0.00016 0.00007 0.00011 0.00008 0.00007 0.00012 0.00009 0.00013 0.00017 0.00014 0.00000 -0.00003 -0.00003 -0.00005 -0.00008 -0.00009 -0.00002 -0.00005 -0.00005 -0.00010 -0.00010 -0.00015 -0.00014 -0.00013 -0.00019 -0.00013 -0.00012 -0.00018 -0.00099 -0.00071 -0.00093 -0.00065 -0.00092 -0.00064 0.00006 -0.00006 0.00009 -0.00003 0.00013 0.00001 -0.00022 -0.00026 -0.00012 -0.00016 -0.00012 -0.00007 0.00005 -0.00002 0.00002 0.00002 -0.00010 0.00003 -0.00002 0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00004 0.00002 0.00000 0.00001 -0.00001 -0.00011 -0.00006 0.00018 0.00006 -0.00006 0.00004 0.00003 0.00001 0.00002 -0.00004 -0.00002 -0.00003 0.00005 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00007 -0.00008 -0.00011 0.00013 -0.00002 -0.00004 0.00000 0.00006 -0.00004 0.00004 -0.00007 0.00001 0.00006 0.00010 -0.00009 -0.00001 0.00002 0.00006 -0.00008 0.00014 0.00003 -0.00025 -0.00011 -0.00007 -0.00016 0.00001 0.00003 -0.00009 0.00009 0.00011 0.00011 0.00009 0.00011 0.00011 0.00009 0.00011 0.00010 0.00002 0.00006 0.00003 0.00000 0.00004 0.00001 0.00002 0.00007 0.00004 -0.00015 -0.00019 -0.00021 -0.00019 -0.00023 -0.00025 -0.00019 -0.00023 -0.00026 -0.00041 -0.00053 -0.00044 -0.00056 -0.00055 -0.00067 0.00008 0.00019 0.00006 0.00017 0.00012 0.00023 0.00010 0.00024 0.00000 0.00014 -0.00021 -0.00005 0.00013 -0.00001 0.00002 0.00008 -0.00018 0.00004 -0.00001 0.00004 -0.00002 0.00000 0.00003 0.00001 -0.00001 -0.00007 0.00006 0.00001 0.00001 0.00000 -0.00017 0.00003 0.00008 0.00004 -0.00008 0.00011 0.00004 -0.00001 -0.00003 -0.00003 -0.00006 -0.00003 0.00008 -0.00001 0.00001 0.00000 0.00004 -0.00004 0.00005 0.00003 -0.00014 0.00009 -0.00006 0.00002 -0.00004 0.00005 -0.00004 0.00007 -0.00005 -0.00007 0.00012 0.00006 -0.00011 0.00004 0.00000 0.00003 -0.00003 0.00038 0.00054 -0.00015 -0.00005 -0.00013 -0.00011 -0.00001 0.00006 0.00007 0.00016 0.00022 0.00019 0.00016 0.00022 0.00019 0.00021 0.00028 0.00025 0.00002 0.00003 0.00000 -0.00006 -0.00004 -0.00008 0.00001 0.00002 -0.00002 -0.00025 -0.00028 -0.00036 -0.00033 -0.00036 -0.00044 -0.00032 -0.00036 -0.00044 -0.00140 -0.00124 -0.00137 -0.00121 -0.00147 -0.00131 0.00013 0.00013 0.00015 0.00014 0.00024 0.00024 -0.00013 -0.00003 -0.00012 -0.00002 2.63624 1.88278 2.35822 2.62290 1.88311 2.37527 2.82618 2.46592 2.91834 2.92059 2.08874 2.09059 2.91600 2.09359 2.08682 2.90005 2.09158 2.87927 2.08713 2.09553 2.86033 1.91354 1.89388 2.08086 1.91388 1.93869 1.92239 1.91178 1.90138 1.87503 1.91762 1.91526 1.92768 1.91434 1.92158 1.86676 2.02359 1.84254 1.84203 1.93951 1.94064 1.86548 1.94168 1.95677 1.93258 1.90085 1.88928 1.83871 2.22119 2.06054 2.00144 2.14574 1.94003 2.19741 2.13731 1.99972 2.14613 0.05669 -3.08832 0.00132 3.13622 0.24100 2.39611 -1.91518 0.02736 -3.11908 1.03176 -1.07441 -3.12824 -3.13581 1.04120 -1.01263 -1.06053 3.11648 1.06265 -0.77034 -2.87396 1.33351 -2.90209 1.27747 -0.79825 1.33474 -0.76888 -2.84460 -0.77466 -2.90804 1.32714 1.33208 -0.80131 -2.84931 -2.90147 1.24833 -0.79968 1.69186 -1.45327 -2.38386 0.75420 -0.26358 2.87447 0.25521 -2.88168 2.42063 -0.71626 -1.87193 1.27436 0.04094 -3.10738 -3.10489 0.02997 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000015 0.003123 0.000594 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.418965e-08 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 1 1 2 3 3 4 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 11 20 11 12 21 12 8 10 7 8 13 14 9 15 16 11 17 10 18 19 12 1.3951 0.9963 1.2479 1.388 0.9965 1.2569 1.4956 1.3049 1.5443 1.5455 1.1053 1.1063 1.5431 1.1079 1.1043 1.5347 1.1068 1.5236 1.1045 1.1089 1.5137 -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 = -0.0001|-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 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 11 12 8 7 7 7 8 8 13 6 6 6 9 9 15 5 5 5 6 6 11 7 7 7 10 10 18 5 5 9 1 1 2 3 3 4 1 3 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 20 21 10 8 13 14 13 14 14 9 15 16 15 16 16 6 11 17 11 17 17 10 18 19 18 19 19 9 12 12 2 8 8 4 10 10 109.6361 108.5064 119.2224 109.6616 111.0726 110.1423 109.5378 108.9429 107.4329 109.8745 109.7381 110.443 109.6837 110.0977 106.9576 115.941 105.5722 105.5382 111.1241 111.1983 106.8792 111.2537 112.1135 110.7306 108.9079 108.2502 105.3463 127.2675 118.0647 114.6673 122.9385 111.1614 125.8998 122.4588 114.5738 122.9662 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 21 21 10 10 10 8 8 8 8 8 13 13 13 14 14 14 7 7 7 13 13 13 14 14 14 6 6 6 15 15 15 16 16 16 5 5 6 6 17 17 7 7 18 18 19 19 5 5 9 1 1 3 3 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 12 12 8 8 8 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 12 12 12 2 8 4 10 6 11 17 9 12 9 15 16 9 15 16 9 15 16 5 11 17 5 11 17 5 11 17 10 18 19 10 18 19 10 18 19 1 2 1 2 1 2 5 12 5 12 5 12 3 4 3 3.2262 -176.9784 0.0838 179.6947 13.8158 137.2931 -109.7313 1.5639 -178.7138 59.1066 -61.572 -179.246 -179.6779 59.6435 -58.0305 -60.7764 178.545 60.871 -44.1385 -164.6679 76.4044 -166.2744 73.1962 -45.7315 76.4747 -44.0548 -162.9824 -44.3703 -166.6023 76.0603 76.341 -45.8909 -163.2284 -166.2238 71.5442 -45.7932 97.0168 -83.1951 -136.5063 43.2817 -15.0179 164.7702 14.615 -165.1153 138.6833 -41.047 -107.2678 73.0019 2.353 -178.0383 -177.8902 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 162.07919999999996 AuxInfo=1/0/N:7,6,9,8,10,11,12,5,1,2,3,4/CRV:5.3,6.3,7.3,8.2,10.1,12.1/rA:21OO1OO1N2CCCCC3C3C3HHHHHHHHH/rB:;;;;;s6;s5s6;s7;s5s9;s1s2s8;s3s4s10;s6;s6;s7;s7;s8;s9;s9;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.279426 0.000000 6.574986 5.428053 0.000000 6.436358 4.878972 2.287036 0.000000 3.569544 2.619251 3.043653 3.112453 0.000000 2.848694 3.441976 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1.13231 0.85940 0.95623 0.85974 1.09338 1.23167 1.15321 0.29136 0.46055 0.34499 1.13248 0.85918 0.97830 0.83500 1.22425 1.05418 1.12323 0.38483 0.31919 0.27465 1.15977 0.83022 0.89025 0.75519 0.91734 1.14924 0.85272 -0.07947 0.26301 0.22888 1.17421 0.81423 0.72350 0.61676 0.91851 0.87105 0.90687 0.16316 0.10871 0.14663 1.17422 0.81423 0.72250 0.61249 0.85927 0.90211 0.92904 0.03527 0.17208 0.22198 1.17422 0.81403 0.73677 0.57657 0.82978 0.88717 0.94489 0.04587 0.08435 0.17942 1.17418 0.81419 0.72625 0.62151 0.91495 0.86704 0.93210 0.15622 0.07877 0.23146 1.17437 0.81399 0.77517 0.37162 0.90496 0.90723 0.76649 -0.05934 0.11540 0.16778 1.17456 0.81387 0.81077 0.17664 0.84049 0.88148 0.75395 0.11395 0.11388 0.17859 1.17449 0.81380 0.81254 0.19768 0.88429 0.80085 0.81930 0.16065 0.16120 0.07597 0.51491 0.23703 0.51494 0.25860 0.51798 0.25865 0.51832 0.23886 0.51175 0.20850 0.51392 0.23406 0.51165 0.23564 0.47715 0.13823 0.47776 0.13751 -0.4246 4.3218 1.3225 4.5395 -52.6908 -72.9831 -70.8894 1.1256 6.0052 -4.9949 12.8303 -7.4620 -5.3683 1.1256 6.0052 -4.9949 -4.1516 4.2952 0.9879 9.0059 -30.7201 20.5423 -6.6525 -0.7290 6.9296 -10.2817 -1325.1519 -745.8950 -203.3796 55.8838 133.3331 -23.6202 -9.7449 -3.3284 0.9507 -410.5053 -347.8130 -154.8476 -48.1199 8.1118 2.8852 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 162.07919999999996 AuxInfo=1/0/N:7,6,9,8,10,11,12,5,1,2,3,4/CRV:5.3,6.3,7.3,8.2,10.1,12.1/rA:21OO1OO1N2CCCCC3C3C3HHHHHHHHH/rB:;;;;;s6;s5s6;s7;s5s9;s1s2s8;s3s4s10;s6;s6;s7;s7;s8;s9;s9;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.323101 0.000000 5.342945 5.211019 0.000000 6.732044 6.171234 2.319244 0.000000 3.190497 3.141655 2.707554 3.573480 0.000000 3.637036 2.991599 5.106735 5.101674 2.578334 0.000000 4.895440 4.383744 4.963464 4.350862 2.917424 1.544325 0.000000 2.418163 2.481572 4.200695 4.852797 1.495648 1.545487 2.525780 0.000000 5.325889 4.622948 3.799875 2.852920 2.536142 2.527099 1.543063 2.959334 0.000000 4.459767 4.032834 2.442395 2.437554 1.304886 2.836140 2.531209 2.417702 1.523636 0.000000 1.395148 1.247852 4.784316 5.845041 2.413413 2.540335 3.877457 1.534673 4.236200 3.525912 0.000000 5.524891 5.122487 1.387987 1.256900 2.419215 4.339105 3.892798 3.810683 2.556927 1.513709 4.714724 0.000000 3.749679 3.370383 6.121928 6.158151 3.495404 1.105326 2.198677 2.180106 3.499407 3.884403 2.892113 5.397120 0.000000 3.959423 2.605827 5.263930 5.202977 2.965366 1.106289 2.187567 2.173123 2.777539 3.116304 2.651684 4.500019 1.782779 0.000000 5.017190 5.002807 5.185892 4.663691 3.179116 2.183564 1.107875 2.776100 2.181756 2.915247 4.255853 4.191915 2.535247 3.101445 0.000000 5.778892 5.042592 5.896908 4.978269 3.971914 2.189918 1.104305 3.493303 2.184400 3.475239 4.704421 4.725257 2.534049 2.538467 1.777790 0.000000 2.391809 3.302386 4.631974 5.375321 2.085382 2.202396 2.924376 1.106788 3.556182 3.025698 2.136953 4.332019 2.451559 3.088185 2.741207 3.901884 0.000000 6.233161 5.700923 4.011669 2.556623 3.307251 3.495273 2.209968 3.877892 1.104454 2.152183 5.240259 2.670689 4.363968 3.839631 2.467279 2.630248 4.284836 0.000000 5.811645 4.660817 4.146058 2.993649 3.149286 2.917833 2.195931 3.551784 1.108911 2.146949 4.570113 2.901304 3.900985 2.734887 3.092854 2.451677 4.349667 1.760046 0.000000 0.996350 2.411577 5.913799 7.429879 3.975896 4.400015 5.747250 3.290561 6.132402 5.233621 1.968094 6.212760 4.474306 4.539941 5.952733 6.581679 3.379474 7.082334 6.508336 0.000000 6.294003 6.124457 0.996489 2.381659 3.696103 6.039613 5.784180 5.190897 4.503126 3.291833 5.757985 1.948724 7.072637 6.157139 5.996907 6.661574 5.607451 4.546767 4.760849 6.823826 0.000000 1.4242326 0.6090598 0.4729108 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= 136 136 136 136 136 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4095 NPrTT= 21189 LenC2= 3837 LenP2D= 13490. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.85D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 136 136 136 136 136 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -626.698663181722 -626.789334358765 -0.090671177043 -626.858771498685 -0.069437139920 -626.330711818941 0.528059679744 -626.964905968751 -0.634194149810 -626.997945859765 -0.033039891014 -627.009059015673 -0.011113155908 -627.009174178840 -0.000115163167 -627.009187126879 -0.000012948039 -627.009189790673 -0.000002663794 -627.009196878007 -0.000007087335 -627.009196861906 0.000000016101 -627.009197043295 -0.000000181389 -627.009197117083 -0.000000073787 -627.009197122791 -0.000000005709 -627.009197123536 -0.000000000744 -627.009197123628 -0.000000000093 -627.009197123629 -0.000000000001 -627.009197123635 -0.000000000005 -627.009197124 19 6.252537869755e+02 -2.901923593192e+03 9.335157459218e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418556. IVT= 77380 IEndB= 77380 NGot= 939524096 MDV= 893448281 LenX= 893448281 LenY= 893428796 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.67042165e-01 1.70031886e+00 5.20315533e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.027197603 0.020668106 0.007161308 -0.001564547 -0.035614847 -0.016143857 0.017506024 0.004387884 0.032979330 0.031559411 -0.034827192 -0.053687060 0.005297635 -0.010741771 0.015981799 -0.011257966 0.014963022 0.000393164 -0.000074963 0.007004516 0.000577517 0.003751378 -0.002196674 -0.007322179 0.006874667 0.003882404 -0.001982210 -0.004563002 0.009002774 -0.000998635 0.010810959 0.002839088 0.007409348 -0.041545705 0.025389773 0.017634451 -0.005693074 0.000005765 0.000936298 0.000827490 -0.003911039 -0.005316806 -0.001070930 0.001915463 0.006340272 -0.000039208 0.005419233 -0.002478964 -0.000993111 0.003678955 0.006607228 0.007700135 0.002066632 0.001410414 0.004748658 0.001381775 -0.007627057 -0.007194698 -0.008026086 -0.003372684 0.012118450 -0.007287783 0.001498323 0.053687060 0.014827383 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -627.032267813038 -627.032299725106 -0.000031912068 -627.032299701381 0.000000023725 -627.032299868359 -0.000000166978 -627.032299952278 -0.000000083919 -627.032299958771 -0.000000006493 -627.032299958905 -0.000000000134 -627.032299958974 -0.000000000069 -627.032299958982 -0.000000000008 -627.032299959 9 6.242683780861e+02 -2.871819065849e+03 9.190510559105e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418556. IVT= 77380 IEndB= 77380 NGot= 939524096 MDV= 893448281 LenX= 893448281 LenY= 893428796 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= 9591 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 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 -18.821514 -18.817424 -18.777913 -18.777097 -14.023592 -10.047512 -10.046652 -9.975649 -9.960970 -9.917381 -9.914793 -9.913303 -1.028062 -1.027326 -0.948233 -0.945090 -0.876809 -0.739594 -0.727591 -0.636346 -0.624414 -0.572102 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13239 0.85934 0.95763 0.88642 1.13581 1.13344 1.17219 0.36679 0.36078 0.39853 1.13255 0.85914 0.97999 0.84661 1.15301 1.14101 1.07822 0.40461 0.37997 0.24336 1.13239 0.85931 0.95988 0.88716 1.14684 1.06356 1.22865 0.34530 0.28710 0.46768 1.13255 0.85914 0.97775 0.85709 1.10917 1.22267 1.03797 0.24542 0.41765 0.37175 1.15988 0.83013 0.89567 0.78452 0.90999 1.08801 0.87716 -0.08120 0.26750 0.23925 1.17425 0.81427 0.72065 0.63598 0.89856 0.87048 0.90457 0.14650 0.12133 0.15377 1.17427 0.81427 0.72049 0.63641 0.84667 0.89087 0.92624 0.03706 0.15901 0.22338 1.17432 0.81404 0.73525 0.61438 0.80858 0.86283 0.94488 0.04165 0.07706 0.18428 1.17423 0.81425 0.72300 0.63606 0.91363 0.85802 0.91647 0.13820 0.10403 0.20779 1.17447 0.81404 0.77302 0.41357 0.87712 0.88385 0.77904 -0.05066 0.14808 0.17115 1.17470 0.81387 0.81326 0.23525 0.78705 0.81186 0.81540 0.15504 0.13913 0.06376 1.17466 0.81387 0.81058 0.24030 0.91037 0.79245 0.73346 0.14071 0.09413 0.15595 0.51273 0.26446 0.50902 0.24567 0.51326 0.27101 0.51383 0.25069 0.50777 0.21616 0.50665 0.22870 0.50600 0.24479 0.47220 0.14699 0.47340 0.14347 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O O N C C C C C C C H H H H H H H H H -0.403319 -0.218463 -0.377862 -0.231151 0.029076 -0.440371 -0.428664 -0.257271 -0.485679 0.016312 0.190670 0.133526 0.222808 0.245309 0.215732 0.235476 0.276075 0.264647 0.249205 0.380811 0.383133 0.00000 -4.73022860e-01 6.35836091e-01 3.23027094e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2023 1.6161 0.8211 2.1752 -67.9321 -61.4197 -73.2332 -4.0297 -1.0438 -2.6222 -0.4037 6.1086 -5.7049 -4.0297 -1.0438 -2.6222 -48.7314 -42.5678 -15.2648 2.0209 -56.9939 21.8868 16.2922 -3.1993 0.9079 2.6221 -1801.9672 -734.8014 -264.1118 -65.1864 -11.1036 -37.3213 58.4535 -33.2710 81.0681 -305.2493 -364.1179 -172.7793 -27.0665 -16.2088 -30.9742 0 -627.0323 8.048E-9 2.77E-5 -0.300172,4.5415972,-4.2414252,-2.995984,-0.7760359,-1.9495612 C01 [X(C7H9N1O4)] -0.4730229 0.6358361 0.3230271 @ 0.000028304 0.000025031 -0.000041306 -0.000014725 -0.000028941 -0.000070660 -0.000001967 0.000012970 -0.000000485 0.000039223 0.000023087 -0.000015687 -0.000059046 0.000013483 0.000001817 -0.000010581 0.000033380 -0.000001752 -0.000007776 0.000000714 -0.000005120 0.000047334 -0.000079739 0.000021797 0.000007523 0.000003759 -0.000008221 0.000059115 -0.000006300 -0.000005951 -0.000016317 0.000011276 0.000095923 -0.000084169 -0.000016118 0.000004194 0.000000942 -0.000011064 -0.000001532 -0.000004702 -0.000003758 0.000000799 -0.000000999 -0.000003148 0.000002821 0.000001902 0.000001056 0.000004125 -0.000002534 0.000021716 0.000011930 0.000001315 0.000005651 -0.000001240 -0.000010688 -0.000006094 -0.000001939 0.000022042 0.000012810 0.000012692 0.000005804 -0.000009769 -0.000002205 162.07919999999996 AuxInfo=1/0/N:7,6,9,8,10,11,12,5,1,2,3,4/CRV:5.3,6.3,7.3,8.2,10.1,12.1/rA:21OO1OO1N2CCCCC3C3C3HHHHHHHHH/rB:;;;;;s6;s5s6;s7;s5s9;s1s2s8;s3s4s10;s6;s6;s7;s7;s8;s9;s9;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000000632 EM64L-G09RevD.01 13-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C7H9NO4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 162.07919999999996 0 1 AuxInfo=1/0/N:7,6,9,8,10,11,12,5,1,2,3,4/CRV:5.3,6.3,7.3,8.2,10.1,12.1/rA:21OO1OO1N2CCCCC3C3C3HHHHHHHHH/rB:;;;;;s6;s5s6;s7;s5s9;s1s2s8;s3s4s10;s6;s6;s7;s7;s8;s9;s9;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7015.inp" -scrdir="/scratch/" chk=000000632-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 000000632 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 0 0 0 0 2 0 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 (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| 0.000285 0.000076 0.027024 0.008376 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.196533e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 701.4673209212 138 324 138 45 45 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 21 21 21 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 0 162.07919999999996 AuxInfo=1/0/N:7,6,9,8,10,11,12,5,1,2,3,4/CRV:5.3,6.3,7.3,8.2,10.1,12.1/rA:21OO1OO1N2CCCCC3C3C3HHHHHHHHH/rB:;;;;;s6;s5s6;s7;s5s9;s1s2s8;s3s4s10;s6;s6;s7;s7;s8;s9;s9;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.323101 0.000000 5.342945 5.211019 0.000000 6.732044 6.171234 2.319244 0.000000 3.190497 3.141655 2.707554 3.573480 0.000000 3.637036 2.991599 5.106735 5.101674 2.578334 0.000000 4.895440 4.383744 4.963464 4.350862 2.917424 1.544325 0.000000 2.418163 2.481572 4.200694 4.852796 1.495647 1.545487 2.525780 0.000000 5.325890 4.622949 3.799876 2.852920 2.536143 2.527100 1.543063 2.959334 0.000000 4.459767 4.032834 2.442395 2.437554 1.304887 2.836140 2.531209 2.417702 1.523636 0.000000 1.395148 1.247851 4.784316 5.845040 2.413412 2.540334 3.877456 1.534673 4.236200 3.525912 0.000000 5.524891 5.122487 1.387986 1.256900 2.419215 4.339105 3.892799 3.810682 2.556927 1.513709 4.714724 0.000000 3.749679 3.370382 6.121928 6.158151 3.495405 1.105326 2.198677 2.180107 3.499408 3.884403 2.892113 5.397121 0.000000 3.959424 2.605828 5.263931 5.202978 2.965366 1.106289 2.187567 2.173124 2.777540 3.116305 2.651684 4.500020 1.782779 0.000000 5.017190 5.002807 5.185891 4.663690 3.179116 2.183564 1.107875 2.776100 2.181755 2.915247 4.255853 4.191915 2.535248 3.101445 0.000000 5.778892 5.042592 5.896908 4.978269 3.971915 2.189918 1.104304 3.493303 2.184400 3.475239 4.704420 4.725257 2.534048 2.538467 1.777789 0.000000 2.391809 3.302386 4.631974 5.375321 2.085383 2.202397 2.924376 1.106788 3.556183 3.025699 2.136953 4.332020 2.451560 3.088186 2.741207 3.901884 0.000000 6.233160 5.700923 4.011668 2.556623 3.307251 3.495273 2.209968 3.877892 1.104454 2.152183 5.240258 2.670690 4.363968 3.839631 2.467278 2.630248 4.284836 0.000000 5.811645 4.660817 4.146059 2.993650 3.149287 2.917833 2.195931 3.551784 1.108910 2.146949 4.570113 2.901305 3.900985 2.734887 3.092854 2.451677 4.349667 1.760046 0.000000 0.996350 2.411577 5.913799 7.429879 3.975896 4.400015 5.747251 3.290562 6.132403 5.233622 1.968095 6.212760 4.474306 4.539942 5.952733 6.581679 3.379474 7.082334 6.508337 0.000000 6.294003 6.124458 0.996490 2.381659 3.696103 6.039613 5.784180 5.190896 4.503126 3.291833 5.757985 1.948724 7.072638 6.157139 5.996907 6.661574 5.607451 4.546767 4.760850 6.823826 0.000000 C7H9NO4 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 0 162.07919999999996 AuxInfo=1/0/N:7,6,9,8,10,11,12,5,1,2,3,4/CRV:5.3,6.3,7.3,8.2,10.1,12.1/rA:21OO1OO1N2CCCCC3C3C3HHHHHHHHH/rB:;;;;;s6;s5s6;s7;s5s9;s1s2s8;s3s4s10;s6;s6;s7;s7;s8;s9;s9;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 1.4242325 0.6090599 0.4729108 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= 4095 NPrTT= 21189 LenC2= 3837 LenP2D= 13490. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.85D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 136 136 136 136 136 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -626.729170419614 -626.814902045445 -0.085731625830 -626.858092010910 -0.043189965465 -626.310113384238 0.547978626671 -626.989733097998 -0.679619713760 -627.011647843879 -0.021914745880 -627.030803606125 -0.019155762247 -627.032063311627 -0.001259705502 -627.032196882521 -0.000133570894 -627.032205245944 -0.000008363423 -627.032206492689 -0.000001246745 -627.032275141577 -0.000068648887 -627.032275164304 -0.000000022727 -627.032275231419 -0.000000067115 -627.032275278186 -0.000000046767 -627.032275287849 -0.000000009663 -627.032275288269 -0.000000000420 -627.032275288311 -0.000000000042 -627.032275288318 -0.000000000006 -627.032275288 19 6.242684958684e+02 -2.871819034827e+03 9.190509427485e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418784. IVT= 77608 IEndB= 77608 NGot= 939524096 MDV= 893448053 LenX= 893448053 LenY= 893428568 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= 9591 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47347509. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 6.34D-15 1.52D-09 XBig12= 1.99D+02 6.87D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.34D-15 1.52D-09 XBig12= 1.29D+02 2.62D+00. 63 vectors produced by pass 2 Test12= 6.34D-15 1.52D-09 XBig12= 4.67D-01 8.07D-02. 63 vectors produced by pass 3 Test12= 6.34D-15 1.52D-09 XBig12= 2.42D-04 1.48D-03. 44 vectors produced by pass 4 Test12= 6.34D-15 1.52D-09 XBig12= 3.05D-08 1.45D-05. 7 vectors produced by pass 5 Test12= 6.34D-15 1.52D-09 XBig12= 2.94D-12 2.70D-07. 2 vectors produced by pass 6 Test12= 6.34D-15 1.52D-09 XBig12= 6.00D-16 2.45D-09. InvSVY: IOpt=1 It= 1 EMax= 4.14D-15 Solved reduced A of dimension 305 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 93.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 119.588 -6.755 92.269 -5.457 3.334 68.542 210.233 -35.295 152.013 -22.012 16.838 140.174 (Enter /mnt/data/applications/G09/g09/l716.exe) PT706.400S 2017-04-13T04:18:11.000+02:00 -18.82152 -18.81743 -18.77792 -18.77710 -14.02360 -10.04752 -10.04666 -9.97565 -9.96097 -9.91737 -9.91478 -9.91329 -1.02807 -1.02733 -0.94824 -0.94509 -0.87681 -0.73959 -0.72759 -0.63635 -0.62442 -0.57210 -0.55116 -0.49828 -0.47426 -0.45442 -0.44321 -0.42417 -0.41688 -0.41463 -0.40124 -0.38912 -0.37985 -0.36302 -0.35424 -0.34246 -0.33085 -0.31203 -0.30768 -0.28782 -0.28218 -0.27939 -0.25135 -0.24173 -0.21371 -0.11111 -0.06251 0.00365 0.03111 0.03402 0.07552 0.09930 0.10259 0.10909 0.12294 0.13030 0.14189 0.14403 0.15935 0.17120 0.17585 0.18499 0.19667 0.21019 0.22615 0.22711 0.25330 0.25827 0.26906 0.27751 0.28467 0.29906 0.31525 0.33206 0.34008 0.34504 0.37143 0.38465 0.38794 0.39657 0.42327 0.43518 0.44815 0.46209 0.47072 0.48430 0.49271 0.52600 0.55822 0.56826 0.58815 0.59775 0.62385 0.63429 0.64871 0.67147 0.70100 0.73785 0.74946 0.75851 0.78903 0.79675 0.81666 0.82749 0.84410 0.86702 0.88653 0.93182 0.95332 0.97653 1.00865 1.01779 1.05149 1.09050 1.10671 1.12174 1.16029 1.18861 1.22238 1.33533 1.38827 1.47319 1.58329 1.62441 1.68731 1.70823 22.32555 22.40566 22.52597 22.55909 22.59908 22.63693 22.65916 31.52997 41.44319 41.46002 41.51906 41.52541 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 O O O O N C C C C C C C H H H H H H H H H -0.403308 -0.218427 -0.377872 -0.231154 0.029010 -0.440245 -0.428534 -0.257260 -0.485626 0.016363 0.190571 0.133527 0.222775 0.245237 0.215686 0.235434 0.276084 0.264613 0.249159 0.380827 0.383140 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O O N C C C C C C C -0.022481 -0.218427 0.005268 -0.231154 0.029010 0.027768 0.022586 0.018824 0.028146 0.016363 0.190571 0.133527 0.00000 4.13941541e-01 5.40126295e-01 -5.18683923e-01 1.19587828e+02 -6.75498014e+00 9.22694910e+01 -5.45708831e+00 3.33414018e+00 6.85416376e+01 -13.7478 -9.1652 -0.0008 -0.0005 0.0002 12.2999 32.1301 39.9357 67.7629 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 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 32.0840 39.8867 67.7343 91.0180 159.2207 219.6371 251.1070 290.4094 327.8997 351.9261 423.3704 463.2496 474.3743 543.6022 603.3731 604.5094 626.0981 637.3831 696.6875 723.8644 771.6616 818.8766 858.9973 888.4927 903.8299 959.8502 1017.7849 1044.4402 1067.1963 1076.9448 1100.6811 1136.4118 1152.0085 1198.7411 1227.7998 1246.0811 1287.1966 1318.0955 1322.7145 1338.9193 1348.3979 1369.5802 1441.9745 1465.8953 1474.4653 1614.3769 1618.9733 1669.2602 2987.0465 2991.6416 3001.7241 3015.2697 3055.5525 3060.3525 3069.9721 3504.7964 3508.8605 10.9350 9.2444 3.4929 4.9052 4.9816 3.9662 2.5541 4.0306 5.7180 6.4627 2.9835 3.5454 4.2091 3.4004 2.2337 1.4734 2.4511 1.9900 3.1510 4.4810 3.3099 3.1586 2.4391 2.1027 2.6551 3.7334 3.6296 2.0984 2.7602 2.1153 1.7709 1.7161 1.4951 1.4436 1.4246 1.2490 1.1990 1.7016 1.8640 1.4937 1.6261 2.5107 1.0973 1.0848 1.0872 9.5623 8.6719 8.7986 1.0683 1.0626 1.0606 1.0835 1.0933 1.0996 1.1032 1.0639 1.0639 0.0066 0.0087 0.0094 0.0239 0.0744 0.1127 0.0949 0.2003 0.3622 0.4716 0.3151 0.4483 0.5581 0.5920 0.4791 0.3172 0.5661 0.4763 0.9011 1.3834 1.1612 1.2479 1.0604 0.9780 1.2779 2.0266 2.2153 1.3487 1.8521 1.4455 1.2641 1.3058 1.1690 1.2222 1.2653 1.1426 1.1705 1.7419 1.9215 1.5777 1.7419 2.7748 1.3443 1.3734 1.3926 14.6832 13.3919 14.4448 5.6161 5.6034 5.6304 5.8039 6.0139 6.0676 6.1260 7.6996 7.7178 1.4825 2.0089 3.2926 0.0554 3.6364 5.2261 4.5497 1.3660 2.4779 6.8056 4.8127 14.7103 1.8741 24.9780 71.1146 116.5677 96.1969 19.5969 49.1418 40.1416 15.0063 2.5121 1.4107 4.4836 50.3330 23.1048 190.5210 176.2769 48.2606 60.6554 1.0283 48.8682 24.3565 5.9259 1.8805 2.4614 6.7170 44.8463 61.8908 4.4856 7.5423 6.6786 23.2996 13.3140 8.8654 236.7161 7.6599 202.2849 4.0971 35.0166 17.4710 3.0637 14.3979 21.8393 31.5108 24.4972 36.0224 8 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.06 0.00 -0.14 0.11 -0.04 -0.08 0.10 -0.05 0.50 -0.11 0.05 -0.55 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