Gaussian 09 GINC-KIMIK2068 CBGUSER 000080479 EM64L-G09RevD.01 11-Jun-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 150.11309999999997 0 1 AuxInfo=1/0/N:10,12,6,9,8,11,7,4,3,5,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.2/rA:21ON2C3C3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;s3;s2s3;s3;s1s4;s4;s5;s6;s2s8;s9s10;s6;s7;s7;s8;s9;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16150.inp" -scrdir="/scratch/" chk=000080479.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000080479 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 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 R22 1 1 2 2 3 3 3 4 4 5 6 6 7 7 8 8 9 9 10 10 11 12 7 21 5 11 4 5 6 7 8 9 10 13 14 15 11 16 12 17 12 18 19 20 1.4206 0.9723 1.3465 1.3527 1.4013 1.4106 1.4053 1.4967 1.3875 1.3921 1.3919 1.0853 1.0932 1.0964 1.3802 1.0845 1.3971 1.0884 1.3893 1.0857 1.0851 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 5 4 4 5 3 3 7 2 2 3 3 3 10 1 1 1 4 4 14 4 4 11 5 5 12 6 6 12 2 2 8 9 9 10 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 21 11 5 6 6 7 8 8 3 9 9 10 13 13 4 14 15 14 15 15 11 16 16 12 17 17 12 18 18 8 19 19 10 20 20 108.1153 118.2198 118.0886 121.5785 120.3329 122.2102 120.2011 117.5887 121.8441 120.0924 118.0635 120.396 122.692 116.9055 109.1976 110.0542 107.5093 114.1647 110.4192 105.2513 117.5335 122.1007 120.3657 121.6144 119.7987 118.587 119.5754 120.2285 120.1957 124.113 115.057 120.83 120.0178 119.9099 120.0722 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 21 11 11 5 5 5 5 6 6 4 4 6 6 4 4 5 5 3 3 3 8 8 8 3 3 7 7 2 2 3 3 3 3 13 13 4 4 16 16 5 5 17 17 6 6 18 18 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 7 7 7 5 5 11 11 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 4 14 15 3 9 8 19 7 8 7 8 2 9 2 9 10 13 10 13 1 14 15 1 14 15 11 16 11 16 12 17 12 17 12 18 12 18 2 19 2 19 10 20 10 20 9 20 9 20 56.1541 -69.8999 175.9706 0.0092 179.9926 -0.0063 -179.9542 -179.9876 0.0072 0.0158 -179.9895 -0.0098 -179.9935 179.9869 0.0032 179.9996 0.9574 0.003 -179.0392 -90.0073 33.6483 151.987 89.9978 -146.3466 -28.0079 -0.0043 179.8331 179.9907 -0.1719 -179.9957 0.0021 -0.0118 179.9861 -0.0008 -179.7862 179.0953 -0.6901 0.0039 179.9489 -179.8365 0.1085 0.0141 179.9451 -179.9837 -0.0528 -0.0076 -179.9384 179.7779 -0.153 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 116 126 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= 3921 LenP2D= 14183. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 6.05D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00303 0.00595 0.01639 0.02053 0.02087 0.02109 0.02148 0.02155 0.02181 0.02193 0.02210 0.02217 0.02278 0.02325 0.02345 0.02475 0.06634 0.07334 0.12034 0.14229 0.14983 0.15948 0.15999 0.16006 0.16025 0.16075 0.17399 0.22009 0.22530 0.22621 0.22703 0.23426 0.24569 0.24815 0.25209 0.32857 0.34126 0.34683 0.35008 0.35270 0.35324 0.35378 0.35446 0.35514 0.38759 0.40638 0.42131 0.44407 0.44689 0.45605 0.45929 0.46846 0.47732 0.51740 0.52601 0.53559 0.54479 RFO step: Lambda=-1.10946611D-07. 1 2 3 0.00091377 0.00000340 0.00000000 0.00000305 0.00000019 0.00000019 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 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 2.79638 1.87426 2.63082 2.54370 2.73191 2.74252 2.71214 2.86860 2.64311 2.70492 2.64102 2.07236 2.09732 2.08074 2.70452 2.06956 2.63943 2.06783 2.70379 2.07028 2.07228 2.06982 1.90359 2.04659 2.05812 2.15685 2.06822 2.11034 2.05937 2.11282 2.14362 2.05297 2.08659 2.10726 2.09485 2.08075 1.96182 1.92437 1.81709 1.93694 1.92894 1.89003 2.09629 2.10226 2.08459 2.10369 2.04901 2.13048 2.10321 2.09304 2.08692 2.16227 2.02688 2.09403 2.09735 2.09757 2.08825 0.88740 -1.28375 2.97557 -0.00161 3.14111 -0.00923 3.13821 3.08868 -0.01465 -0.04849 3.13137 0.01355 -3.12919 -3.13224 0.00821 3.12894 -0.04018 -0.00821 3.10586 -1.32712 0.83708 2.93425 1.77503 -2.34396 -0.24678 0.00498 3.13593 -3.09829 0.03266 3.13967 -0.00137 -0.00083 3.14131 0.00081 3.13615 -3.11347 0.02186 0.00764 -3.14000 -3.12342 0.01212 -0.00672 3.14092 3.13430 -0.00125 0.00682 -3.14079 -3.12854 0.00704 0.00001 0.00002 0.00004 -0.00002 0.00000 -0.00006 0.00000 -0.00002 -0.00004 0.00001 -0.00006 -0.00001 -0.00003 0.00000 -0.00001 0.00000 -0.00005 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00005 -0.00002 0.00000 0.00002 -0.00002 -0.00003 0.00001 0.00003 0.00001 -0.00003 0.00002 0.00001 -0.00004 0.00004 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00004 0.00005 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00002 -0.00001 0.00003 -0.00002 -0.00004 -0.00002 -0.00003 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 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 -0.00001 0.00000 -0.00032 0.00007 0.00008 -0.00004 -0.00001 0.00021 -0.00001 0.00006 -0.00007 0.00010 -0.00012 0.00008 0.00009 0.00003 0.00011 0.00007 -0.00005 0.00001 0.00009 0.00001 0.00000 0.00002 0.00011 -0.00005 -0.00012 0.00017 -0.00006 -0.00027 0.00001 0.00025 0.00009 -0.00005 -0.00004 0.00008 -0.00049 0.00041 0.00020 -0.00006 0.00033 -0.00055 -0.00014 0.00028 0.00011 -0.00014 0.00003 0.00001 -0.00033 0.00032 0.00000 0.00001 -0.00002 -0.00005 0.00024 -0.00019 0.00001 0.00005 -0.00006 -0.00414 -0.00353 -0.00400 -0.00017 -0.00019 0.00003 -0.00019 -0.00009 0.00009 0.00012 0.00030 0.00011 0.00013 -0.00009 -0.00007 -0.00023 -0.00014 -0.00002 0.00008 0.00104 0.00070 0.00059 0.00084 0.00051 0.00039 -0.00022 -0.00020 -0.00003 0.00000 0.00013 0.00007 0.00011 0.00005 0.00006 -0.00003 -0.00002 -0.00011 0.00017 0.00040 0.00015 0.00038 -0.00006 -0.00006 0.00000 0.00000 -0.00002 -0.00002 0.00007 0.00007 0.00003 -0.00004 -0.00002 -0.00001 0.00005 -0.00017 0.00005 0.00003 -0.00002 -0.00002 -0.00002 -0.00010 -0.00008 -0.00001 -0.00007 -0.00004 -0.00006 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00020 0.00000 0.00004 0.00000 -0.00004 0.00007 0.00000 -0.00007 -0.00003 -0.00006 0.00009 -0.00003 0.00008 -0.00005 0.00003 -0.00021 -0.00008 0.00022 0.00012 -0.00010 -0.00006 0.00007 -0.00001 -0.00003 -0.00003 0.00006 0.00003 0.00005 -0.00008 0.00005 -0.00006 0.00001 -0.00003 0.00009 -0.00007 -0.00238 -0.00253 -0.00227 0.00001 -0.00010 0.00006 0.00028 0.00041 0.00027 0.00059 0.00046 -0.00019 -0.00007 -0.00036 -0.00025 0.00010 0.00022 0.00029 0.00041 -0.00004 -0.00013 -0.00004 0.00009 0.00000 0.00010 -0.00021 -0.00005 -0.00034 -0.00018 0.00015 0.00016 0.00004 0.00005 -0.00011 0.00009 -0.00024 -0.00004 0.00004 -0.00019 -0.00012 -0.00035 0.00013 0.00000 0.00013 -0.00001 -0.00010 0.00004 -0.00030 -0.00016 -0.00029 0.00003 0.00006 -0.00005 0.00004 0.00004 0.00004 0.00009 -0.00009 0.00009 -0.00014 -0.00002 0.00001 0.00002 0.00004 0.00004 -0.00011 0.00001 0.00007 0.00000 -0.00001 0.00001 -0.00009 -0.00005 -0.00007 0.00017 -0.00010 -0.00020 0.00002 0.00018 0.00007 -0.00012 0.00005 0.00005 -0.00042 0.00037 0.00023 -0.00027 0.00025 -0.00033 -0.00003 0.00018 0.00005 -0.00007 0.00002 -0.00002 -0.00036 0.00038 0.00004 0.00006 -0.00010 0.00000 0.00018 -0.00018 -0.00002 0.00014 -0.00012 -0.00652 -0.00605 -0.00627 -0.00015 -0.00028 0.00009 0.00008 0.00031 0.00037 0.00071 0.00076 -0.00008 0.00006 -0.00045 -0.00032 -0.00013 0.00008 0.00027 0.00048 0.00100 0.00057 0.00055 0.00094 0.00051 0.00050 -0.00043 -0.00024 -0.00037 -0.00018 0.00028 0.00023 0.00015 0.00010 -0.00005 0.00005 -0.00025 -0.00015 0.00021 0.00022 0.00002 0.00003 0.00007 -0.00006 0.00012 -0.00001 -0.00012 0.00001 -0.00022 -0.00009 2.79609 1.87429 2.63088 2.54365 2.73196 2.74256 2.71218 2.86868 2.64302 2.70501 2.64088 2.07235 2.09732 2.08076 2.70456 2.06960 2.63931 2.06784 2.70386 2.07028 2.07227 2.06982 1.90350 2.04654 2.05804 2.15702 2.06812 2.11014 2.05939 2.11301 2.14369 2.05286 2.08664 2.10732 2.09444 2.08111 1.96206 1.92410 1.81734 1.93661 1.92891 1.89020 2.09634 2.10219 2.08461 2.10368 2.04865 2.13086 2.10325 2.09310 2.08682 2.16226 2.02706 2.09385 2.09733 2.09771 2.08813 0.88089 -1.28980 2.96930 -0.00176 3.14082 -0.00913 3.13829 3.08899 -0.01428 -0.04778 3.13213 0.01347 -3.12913 -3.13269 0.00789 3.12881 -0.04010 -0.00794 3.10634 -1.32612 0.83765 2.93480 1.77597 -2.34345 -0.24629 0.00455 3.13569 -3.09866 0.03248 3.13996 -0.00114 -0.00068 3.14141 0.00076 3.13620 -3.11373 0.02171 0.00785 -3.13979 -3.12340 0.01215 -0.00665 3.14085 3.13442 -0.00126 0.00669 -3.14078 -3.12877 0.00694 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000019 0.006588 0.000913 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.180117e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 2 3 3 3 4 4 5 6 6 7 7 8 8 9 9 10 10 11 12 7 21 5 11 4 5 6 7 8 9 10 13 14 15 11 16 12 17 12 18 19 20 1.4798 0.9918 1.3922 1.3461 1.4457 1.4513 1.4352 1.518 1.3987 1.4314 1.3976 1.0966 1.1099 1.1011 1.4312 1.0952 1.3967 1.0943 1.4308 1.0955 1.0966 1.0953 -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 = -0.0001|-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 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 7 5 4 4 5 3 3 7 2 2 3 3 3 10 1 1 1 4 4 14 4 4 11 5 5 12 6 6 12 2 2 8 9 9 10 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 21 11 5 6 6 7 8 8 3 9 9 10 13 13 4 14 15 14 15 15 11 16 16 12 17 17 12 18 18 8 19 19 10 20 20 109.0677 117.2608 117.9213 123.5781 118.5001 120.9137 117.9933 121.0559 122.8204 117.6268 119.5527 120.7372 120.0263 119.218 112.4041 110.2584 104.1116 110.9784 110.5203 108.2906 120.1085 120.4507 119.4381 120.5328 117.3998 122.0675 120.5051 119.9222 119.5717 123.8888 116.1314 119.979 120.1693 120.182 119.6479 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 21 21 21 11 11 5 5 5 5 6 6 4 4 6 6 4 4 5 5 3 3 3 8 8 8 3 3 7 7 2 2 3 3 3 3 13 13 4 4 16 16 5 5 17 17 6 6 18 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 7 7 7 5 5 11 11 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 4 14 15 3 9 8 19 7 8 7 8 2 9 2 9 10 13 10 13 1 14 15 1 14 15 11 16 11 16 12 17 12 17 12 18 12 18 2 19 2 19 10 20 10 20 9 20 9 50.8446 -73.5534 170.4877 -0.0922 179.9722 -0.5286 179.8061 176.9683 -0.8393 -2.7783 179.414 0.7761 -179.2895 -179.4641 0.4703 179.2748 -2.3022 -0.4704 177.9525 -76.0382 47.961 168.1201 101.7019 -134.2988 -14.1397 0.2853 179.6758 -177.519 1.8715 179.8901 -0.0785 -0.0477 179.9837 0.0466 179.6882 -178.389 1.2526 0.4379 -179.909 -178.9588 0.6944 -0.3849 179.9614 179.5822 -0.0714 0.3905 -179.954 -179.2523 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 150.11309999999997 AuxInfo=1/0/N:10,12,6,9,8,11,7,4,3,5,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.2/rA:21ON2C3C3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;s3;s2s3;s3;s1s4;s4;s5;s6;s2s8;s9s10;s6;s7;s7;s8;s9;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.931466 0.000000 3.248776 2.409838 0.000000 2.378364 2.782404 1.401341 0.000000 4.464605 1.346523 1.410627 2.411451 0.000000 3.486187 3.683397 1.405262 2.449689 2.442712 0.000000 1.420643 4.278356 2.537658 1.496681 3.808234 2.935815 0.000000 3.178880 2.414323 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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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 1.13230 0.85951 0.94690 0.88954 1.13117 1.30502 1.02682 0.37409 0.49200 0.24956 1.15971 0.83031 0.88708 0.74210 1.02092 1.08627 0.83438 0.02551 0.14564 0.27647 1.17424 0.81370 0.75741 0.39919 0.93598 0.93727 0.79168 -0.11173 -0.15087 0.20425 1.17434 0.81383 0.76271 0.34793 0.92813 0.93216 0.75281 -0.18833 -0.07098 0.21925 1.17426 0.81376 0.77021 0.30617 0.95365 0.89148 0.79567 -0.03443 0.13980 0.20656 1.17431 0.81398 0.75061 0.54672 0.93710 0.93299 0.77193 0.08486 0.11847 0.25412 1.17427 0.81415 0.73789 0.68763 0.94033 0.91979 0.78565 0.20899 0.17527 0.06796 1.17431 0.81398 0.75478 0.51921 0.95380 0.93120 0.76969 0.18884 -0.03545 0.23133 1.17436 0.81398 0.75717 0.52968 0.93265 0.94605 0.74953 0.09997 0.09287 0.22104 1.17437 0.81406 0.75488 0.52886 0.93037 0.94540 0.75440 0.02180 0.12375 0.23341 1.17438 0.81410 0.76964 0.48292 0.88109 0.97563 0.75023 0.14936 0.17706 0.21785 1.17438 0.81411 0.75716 0.51827 0.94973 0.92216 0.75395 0.14156 -0.04788 0.23580 0.52215 0.23591 0.52377 0.27099 0.51909 0.25049 0.51718 0.23484 0.51520 0.22142 0.52028 0.24108 0.52195 0.22887 0.51949 0.24018 0.49685 0.15602 -0.7568 -1.8785 -0.8170 2.1838 -67.7603 -68.8459 -71.7624 9.0167 -4.6501 0.3911 1.6959 0.6103 -2.3062 9.0167 -4.6501 0.3911 -50.1792 -9.8312 4.1338 -1.4450 22.7758 -13.8068 3.1363 -0.9698 -1.4631 4.2909 -1413.3975 -910.3617 -123.9122 92.3653 -62.4998 71.8018 -4.1589 12.2702 -11.4066 -401.3488 -284.1356 -178.5905 21.5762 -1.0117 -10.4967 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.11309999999997 AuxInfo=1/0/N:10,12,6,9,8,11,7,4,3,5,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.2/rA:21ON2C3C3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;s3;s2s3;s3;s1s4;s4;s5;s6;s2s8;s9s10;s6;s7;s7;s8;s9;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.123381 0.000000 3.251173 2.496903 0.000000 2.491256 2.884842 1.445667 0.000000 4.531998 1.392169 1.451281 2.482146 0.000000 3.414044 3.777123 1.435201 2.538664 2.480675 0.000000 1.479780 4.401926 2.578587 1.517996 3.887879 3.021792 0.000000 3.439776 2.451217 2.438109 1.398672 2.782198 3.780843 2.539918 0.000000 5.579742 2.415592 2.490835 3.794176 1.431382 2.842158 5.068120 4.213509 0.000000 4.701966 4.234000 2.462379 3.805779 2.842977 1.397566 4.418771 4.898568 2.450841 0.000000 4.656893 1.346068 2.795425 2.452108 2.338104 4.227283 3.853459 1.431171 3.635530 5.029121 0.000000 5.649829 3.701518 2.857387 4.301836 2.455821 2.455688 5.279986 5.075477 1.396725 1.430785 4.792993 0.000000 2.942516 4.684735 2.199454 2.795504 3.480224 1.096647 2.681811 4.177292 3.938331 2.156870 4.913952 3.444664 0.000000 2.135147 4.933795 2.820650 2.177709 4.216792 2.839376 1.109852 3.346200 5.226362 4.181889 4.558236 5.215648 2.237551 0.000000 2.048570 4.893992 3.479922 2.165293 4.644533 4.087051 1.101080 2.645001 5.931204 5.481872 4.070748 6.275008 3.749533 1.791980 0.000000 3.609286 3.418715 3.443820 2.169854 3.875902 4.696779 2.760127 1.095165 5.306835 5.899882 2.188220 6.156892 4.923612 3.646427 2.412508 0.000000 6.540762 2.593776 3.466573 4.645866 2.165142 3.936001 6.014925 4.809648 1.094250 3.457799 3.934720 2.184285 5.032238 6.236072 6.807235 5.872805 0.000000 5.211724 5.329161 3.454756 4.697908 3.938440 2.163541 5.063669 5.885240 3.437149 1.095547 6.105235 2.189640 2.479459 4.666845 6.144208 6.843454 4.360647 0.000000 5.513486 2.077181 3.891971 3.442581 3.319973 5.323179 4.732746 2.195272 4.491458 6.088330 1.096603 5.743221 6.000679 5.489479 4.761696 2.517408 4.585200 7.172461 0.000000 6.661279 4.579550 3.952601 5.397125 3.450290 3.441173 6.348667 6.142278 2.165355 2.190263 5.761295 1.095299 4.337993 6.232813 7.356944 7.229522 2.528417 2.513270 6.653039 0.000000 0.991816 4.945143 2.921088 2.619648 4.165805 2.832900 2.032826 3.719911 5.027533 3.984201 4.733225 4.955724 2.422242 2.489548 2.878839 4.131881 6.010740 4.442798 5.672592 5.913289 0.000000 1.3605700 0.9072136 0.5697371 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= 137 137 137 137 137 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 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= 3916 LenP2D= 14070. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 6.57D-04 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 -515.570999600028 -515.620797180083 -0.049797580055 -515.717016605120 -0.096219425037 -515.728478929634 -0.011462324513 -515.732423571494 -0.003944641860 -515.733730502927 -0.001306931433 -515.733766545234 -0.000036042307 -515.733776862504 -0.000010317270 -515.733886201201 -0.000109338697 -515.733886450377 -0.000000249175 -515.733886395939 0.000000054437 -515.733886545062 -0.000000149122 -515.733886554389 -0.000000009327 -515.733886554885 -0.000000000496 -515.733886554994 -0.000000000109 -515.733886554996 -0.000000000002 -515.733886555 16 5.141723888263e+02 -2.504086574047e+03 8.227559750549e+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= 402653184 MDV= 356577369 LenX= 356577369 LenY= 356557884 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. -2.97742391e-01 -7.39062013e-01 -3.21432899e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.026253852 -0.011316812 0.021319335 0.011488239 0.036628280 0.002208428 0.008539784 -0.016733946 -0.002734770 0.028135009 -0.002033829 -0.014719292 -0.001599664 -0.004592765 0.000446742 -0.014679304 -0.019602351 0.001193587 -0.000313379 0.003248001 -0.021183380 0.010982293 -0.014016987 -0.002631933 -0.038907369 -0.000867606 0.003544121 0.014428575 -0.020231311 -0.003114473 -0.026322143 0.029563533 0.007293545 -0.013181942 0.024037233 0.003517629 0.007094588 -0.003060576 -0.002211768 -0.008035133 -0.004996578 -0.007661283 0.005252511 0.002412722 0.002367783 0.006330310 -0.000972656 -0.001007012 0.000932589 0.005978803 0.000593078 -0.002096254 -0.006248334 -0.000434713 0.002689604 0.007641751 0.000316405 -0.006193955 0.000411486 0.000600913 -0.010798210 -0.005248058 0.012297056 0.038907369 0.013119875 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -515.750684181801 -515.750703015779 -0.000018833977 -515.750702615637 0.000000400142 -515.750703253736 -0.000000638099 -515.750703259042 -0.000000005306 -515.750703262480 -0.000000003439 -515.750703262866 -0.000000000386 -515.750703262894 -0.000000000028 -515.750703262917 -0.000000000023 -515.750703263 9 5.132013712501e+02 -2.477657959113e+03 8.101401600868e+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= 402653184 MDV= 356577369 LenX= 356577369 LenY= 356557884 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.768189 -14.005318 -9.959504 -9.951362 -9.944927 -9.939656 -9.937036 -9.925423 -9.924807 -9.923889 -9.922353 -9.916707 -0.932771 -0.873052 -0.784891 -0.753647 -0.693404 -0.685677 -0.643071 -0.584526 -0.581470 -0.542381 -0.484373 -0.479489 -0.467455 -0.440122 -0.423659 -0.402637 -0.394803 -0.386831 -0.382588 -0.370116 -0.365073 -0.327752 -0.318376 -0.315614 -0.299572 -0.272332 -0.241326 -0.231135 -0.219482 -0.209526 -0.096746 -0.060144 -0.036920 0.025223 0.043140 0.087882 0.097842 0.110139 0.113115 0.122089 0.131784 0.135908 0.141307 0.149815 0.152453 0.168426 0.190956 0.207632 0.212565 0.228881 0.243407 0.246617 0.257038 0.271074 0.278772 0.290837 0.299277 0.305898 0.320058 0.332700 0.339663 0.342463 0.352653 0.364238 0.368316 0.368947 0.385517 0.386709 0.391525 0.402153 0.410934 0.422575 0.435397 0.451885 0.470848 0.480805 0.512433 0.518875 0.544683 0.569580 0.580811 0.604110 0.616290 0.623635 0.649985 0.660746 0.666466 0.685415 0.741345 0.763565 0.792495 0.803453 0.855236 0.891105 0.907225 0.922600 0.945699 0.952970 0.968787 0.979805 0.987913 1.031177 1.090852 1.109978 1.131263 1.156775 1.169987 1.188636 1.253867 1.316523 1.359335 1.447934 1.482253 1.640241 22.262903 22.465581 22.523980 22.559596 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1.923212 2.455686 2.351971 2.849495 2.983281 2.719451 2.774821 2.848129 2.727717 2.831144 2.901461 2.879003 2.882132 2.668775 2.658573 2.905856 2.832950 2.577967 2.857320 2.741983 2.869171 3.019121 3.109424 3.659748 4.756860 57.412154 57.407766 57.408057 57.401481 57.394886 57.402546 57.400617 57.398938 57.394006 57.378842 80.068781 105.850803 5.132013712501D+02 PT895S 2017-06-11T23:21:16.000+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 O N C C C C C C C C C C H H H H H H H H H -0.406897 -0.008385 0.248878 0.328141 -0.017115 -0.385092 -0.511928 -0.301706 -0.317303 -0.281302 -0.392276 -0.219250 0.241945 0.205246 0.230423 0.247974 0.263375 0.238632 0.249177 0.240335 0.347128 0.00000 -9.93966 -9.93704 -9.92542 -9.92481 -9.92389 -9.92235 -9.91671 -0.93277 -0.87305 -0.78489 -0.75365 -0.69340 -0.68568 -0.64307 -0.58453 -0.58147 -0.54238 -0.48437 -0.47949 -0.46746 -0.44012 -0.42366 -0.40264 -0.39480 -0.38683 -0.38259 -0.37012 -0.36507 -0.32775 -0.31838 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 1.13240 0.85943 0.95076 0.90913 1.10435 1.26592 1.05271 0.36702 0.48001 0.30963 1.15980 0.83024 0.89185 0.76339 1.02530 1.05577 0.82807 0.04401 0.14482 0.28159 1.17434 0.81379 0.75199 0.46735 0.91416 0.91612 0.77889 -0.12606 -0.16651 0.20908 1.17442 0.81391 0.76175 0.37469 0.90566 0.92339 0.74825 -0.18752 -0.07819 0.22149 1.17439 0.81383 0.76434 0.40370 0.93131 0.86471 0.78049 -0.02672 0.11697 0.21438 1.17436 0.81402 0.74983 0.56250 0.92916 0.91888 0.77235 0.08035 0.12136 0.26045 1.17437 0.81415 0.73596 0.70521 0.94876 0.87879 0.77324 0.21069 0.16186 0.07878 1.17438 0.81403 0.75360 0.55239 0.94005 0.91724 0.75976 0.18829 -0.01736 0.24464 1.17441 0.81401 0.75776 0.54365 0.91457 0.94589 0.74432 0.10549 0.07942 0.22478 1.17442 0.81410 0.75477 0.54570 0.91877 0.93358 0.74985 0.01563 0.12205 0.23395 1.17443 0.81414 0.77056 0.50019 0.87402 0.96038 0.74499 0.13870 0.16933 0.22006 1.17442 0.81415 0.75628 0.53658 0.93977 0.91146 0.75174 0.13713 -0.04140 0.23931 0.51711 0.23647 0.51434 0.28622 0.51556 0.25499 0.51330 0.25227 0.51131 0.22456 0.51549 0.25265 0.51612 0.24216 0.51502 0.24973 0.48722 0.16544 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 N C C C C C C C C C C H H H H H H H H H -0.431362 -0.024828 0.266849 0.342156 -0.037390 -0.383261 -0.481803 -0.327021 -0.304310 -0.262803 -0.366804 -0.219458 0.246425 0.199440 0.229451 0.234435 0.264129 0.231851 0.241716 0.235247 0.347343 0.00000 -3.15240099e-01 -5.54719285e-01 -4.06165001e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8013 -1.4100 -1.0324 1.9224 -66.7167 -69.3381 -73.0304 10.2234 -5.4822 1.0773 2.9784 0.3570 -3.3353 10.2234 -5.4822 1.0773 -43.3933 -3.4459 3.3192 -5.0418 24.9423 -13.5050 1.4680 -0.0262 -2.8669 6.0195 -1395.9244 -978.0162 -130.8603 102.2639 -55.0343 96.9624 7.3729 21.0530 1.6870 -425.8440 -294.6727 -191.9912 28.9870 -4.1805 -4.9956 0 -515.7507033 7.739E-9 3.516E-5 2.2143377,0.2653992,-2.4797369,7.6008662,-4.0758924,0.8009636 C01 [X(C10H9N1O1)] -0.3152401 -0.5547193 -0.406165 @ 0.000019839 -0.000082002 -0.000012401 0.000023073 0.000050356 -0.000002284 0.000004131 0.000020810 -0.000023947 0.000026321 0.000036289 -0.000013394 0.000044783 -0.000095130 -0.000021325 -0.000109685 -0.000032384 0.000019241 -0.000012386 0.000030214 -0.000055232 -0.000016689 -0.000031444 0.000020759 -0.000074735 -0.000053697 0.000004463 0.000070520 0.000008747 -0.000004968 -0.000031849 -0.000009009 -0.000002859 0.000011399 0.000074156 0.000010913 0.000020851 0.000027948 0.000026168 -0.000004290 -0.000013756 0.000043890 -0.000006023 0.000006616 0.000010838 0.000008679 -0.000008550 -0.000011552 0.000043252 0.000033323 -0.000007065 -0.000016846 0.000012940 0.000017145 0.000026105 -0.000015331 -0.000015844 0.000003242 -0.000009536 0.000001136 -0.000029692 0.000049440 0.000016319 150.11309999999997 AuxInfo=1/0/N:10,12,6,9,8,11,7,4,3,5,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.2/rA:21ON2C3C3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;s3;s2s3;s3;s1s4;s4;s5;s6;s2s8;s9s10;s6;s7;s7;s8;s9;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000080479 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C10H9NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 150.11309999999997 0 1 AuxInfo=1/0/N:10,12,6,9,8,11,7,4,3,5,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.2/rA:21ON2C3C3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;s3;s2s3;s3;s1s4;s4;s5;s6;s2s8;s9s10;s6;s7;s7;s8;s9;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16687.inp" -scrdir="/scratch/" chk=000080479-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000080479 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 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| 0.000232 0.000065 0.029334 0.005979 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.128219e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 638.5656985908 138 324 138 42 42 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 0 150.11309999999997 AuxInfo=1/0/N:10,12,6,9,8,11,7,4,3,5,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.2/rA:21ON2C3C3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;s3;s2s3;s3;s1s4;s4;s5;s6;s2s8;s9s10;s6;s7;s7;s8;s9;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.123382 0.000000 3.251173 2.496904 0.000000 2.491257 2.884842 1.445666 0.000000 4.531999 1.392169 1.451282 2.482146 0.000000 3.414045 3.777123 1.435201 2.538664 2.480676 0.000000 1.479780 4.401926 2.578587 1.517996 3.887878 3.021792 0.000000 3.439776 2.451217 2.438109 1.398672 2.782198 3.780844 2.539917 0.000000 5.579742 2.415591 2.490835 3.794175 1.431382 2.842158 5.068120 4.213509 0.000000 4.701966 4.234001 2.462380 3.805779 2.842978 1.397566 4.418771 4.898569 2.450841 0.000000 4.656893 1.346068 2.795426 2.452108 2.338104 4.227284 3.853459 1.431172 3.635529 5.029121 0.000000 5.649829 3.701517 2.857387 4.301836 2.455820 2.455688 5.279985 5.075477 1.396725 1.430785 4.792993 0.000000 2.942516 4.684735 2.199453 2.795503 3.480224 1.096647 2.681810 4.177291 3.938331 2.156870 4.913952 3.444664 0.000000 2.135147 4.933796 2.820650 2.177710 4.216793 2.839376 1.109852 3.346200 5.226363 4.181889 4.558237 5.215648 2.237550 0.000000 2.048569 4.893993 3.479922 2.165293 4.644533 4.087051 1.101080 2.645001 5.931204 5.481873 4.070748 6.275008 3.749532 1.791979 0.000000 3.609286 3.418715 3.443820 2.169854 3.875902 4.696779 2.760127 1.095165 5.306834 5.899883 2.188220 6.156892 4.923612 3.646428 2.412509 0.000000 6.540763 2.593777 3.466574 4.645866 2.165142 3.936001 6.014925 4.809649 1.094250 3.457799 3.934721 2.184284 5.032238 6.236072 6.807235 5.872805 0.000000 5.211725 5.329162 3.454756 4.697908 3.938441 2.163541 5.063669 5.885240 3.437150 1.095547 6.105236 2.189641 2.479460 4.666845 6.144208 6.843455 4.360647 0.000000 5.513486 2.077182 3.891971 3.442581 3.319973 5.323179 4.732746 2.195271 4.491458 6.088330 1.096603 5.743221 6.000679 5.489479 4.761696 2.517407 4.585200 7.172461 0.000000 6.661279 4.579550 3.952601 5.397125 3.450290 3.441173 6.348667 6.142278 2.165356 2.190263 5.761296 1.095300 4.337993 6.232813 7.356944 7.229522 2.528417 2.513270 6.653039 0.000000 0.991817 4.945143 2.921087 2.619648 4.165805 2.832900 2.032826 3.719911 5.027532 3.984201 4.733225 4.955723 2.422242 2.489548 2.878839 4.131881 6.010741 4.442798 5.672591 5.913289 0.000000 C10H9NO 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 0 150.11309999999997 AuxInfo=1/0/N:10,12,6,9,8,11,7,4,3,5,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.2/rA:21ON2C3C3C3C3CC3C3C3C3C3HHHHHHHHH/rB:;;s3;s2s3;s3;s1s4;s4;s5;s6;s2s8;s9s10;s6;s7;s7;s8;s9;s10;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 1.3605699 0.9072136 0.5697371 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= 3916 LenP2D= 14070. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 6.57D-04 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= 136 136 136 137 137 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -515.603557179053 -515.641199459698 -0.037642280645 -515.731216049201 -0.090016589503 -515.744466953267 -0.013250904066 -515.749086497471 -0.004619544204 -515.750673143522 -0.001586646051 -515.750729707950 -0.000056564428 -515.750738734208 -0.000009026258 -515.750728453664 0.000010280544 -515.750728516646 -0.000000062982 -515.750728580586 -0.000000063940 -515.750728651411 -0.000000070825 -515.750728659119 -0.000000007708 -515.750728659430 -0.000000000311 -515.750728659528 -0.000000000098 -515.750728659530 -0.000000000003 -515.750728660 16 5.132012092163e+02 -2.477657557758e+03 8.101399212911e+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= 402653184 MDV= 356577141 LenX= 356577141 LenY= 356557656 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= 402652832 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47347502. 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= 6.11D-15 1.52D-09 XBig12= 3.93D+02 1.08D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.11D-15 1.52D-09 XBig12= 8.26D+01 1.20D+00. 63 vectors produced by pass 2 Test12= 6.11D-15 1.52D-09 XBig12= 6.29D-01 1.02D-01. 63 vectors produced by pass 3 Test12= 6.11D-15 1.52D-09 XBig12= 2.28D-04 1.44D-03. 48 vectors produced by pass 4 Test12= 6.11D-15 1.52D-09 XBig12= 4.65D-08 2.32D-05. 6 vectors produced by pass 5 Test12= 6.11D-15 1.52D-09 XBig12= 4.33D-12 3.79D-07. 2 vectors produced by pass 6 Test12= 6.11D-15 1.52D-09 XBig12= 1.19D-15 2.74D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 308 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 152.767 17.249 138.982 -6.845 3.790 55.608 318.895 41.428 310.500 -18.436 12.558 88.245 (Enter /mnt/data/applications/G09/g09/l716.exe) PT697.200S 2017-06-11T23:24:21.000+02:00 -18.76819 -14.00533 -9.95950 -9.95136 -9.94494 -9.93967 -9.93703 -9.92542 -9.92481 -9.92391 -9.92235 -9.91671 -0.93277 -0.87306 -0.78489 -0.75365 -0.69340 -0.68568 -0.64307 -0.58453 -0.58147 -0.54238 -0.48437 -0.47949 -0.46746 -0.44013 -0.42366 -0.40264 -0.39480 -0.38684 -0.38259 -0.37012 -0.36508 -0.32775 -0.31838 -0.31562 -0.29957 -0.27234 -0.24132 -0.23113 -0.21949 -0.20953 -0.09675 -0.06014 -0.03692 0.02522 0.04314 0.08788 0.09784 0.11013 0.11309 0.12209 0.13178 0.13591 0.14131 0.14981 0.15245 0.16842 0.19096 0.20762 0.21255 0.22888 0.24341 0.24662 0.25698 0.27106 0.27876 0.29082 0.29927 0.30589 0.32002 0.33271 0.33966 0.34245 0.35267 0.36415 0.36832 0.36893 0.38551 0.38670 0.39148 0.40215 0.41094 0.42259 0.43539 0.45188 0.47085 0.48082 0.51243 0.51886 0.54468 0.56957 0.58080 0.60409 0.61628 0.62363 0.64997 0.66073 0.66646 0.68540 0.74135 0.76365 0.79249 0.80349 0.85523 0.89110 0.90723 0.92259 0.94570 0.95295 0.96879 0.97979 0.98792 1.03118 1.09086 1.10996 1.13127 1.15680 1.16999 1.18864 1.25386 1.31652 1.35933 1.44793 1.48224 1.64024 22.26290 22.46557 22.52398 22.55959 22.58681 22.60336 22.65715 22.67296 22.73128 22.76417 31.53844 41.47905 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 N C C C C C C C C C C H H H H H H H H H -0.431377 -0.024805 0.266900 0.342107 -0.037351 -0.383307 -0.481844 -0.326988 -0.304409 -0.262769 -0.366862 -0.219448 0.246464 0.199471 0.229447 0.234457 0.264154 0.231835 0.241729 0.235253 0.347343 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N C C C C C C C C C C -0.084034 -0.024805 0.266900 0.342107 -0.037351 -0.136843 -0.052925 -0.092531 -0.040255 -0.030934 -0.125133 0.015805 0.00000 -2.52311442e-01 -5.71352214e-01 -4.26406175e-01 1.52766803e+02 1.72494020e+01 1.38982242e+02 -6.84521393e+00 3.79034135e+00 5.56076687e+01 -5.5970 -0.0006 -0.0005 -0.0001 12.2353 13.9888 70.0717 100.3399 176.4930 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 69.9560 100.3353 176.4899 178.7175 244.7315 298.6935 326.0326 429.6948 438.7485 468.6061 489.7694 513.1030 549.4743 608.4201 656.9794 699.3777 773.3621 795.2627 807.7713 839.4120 864.2216 881.2173 931.4449 957.5857 964.5661 970.2740 998.4751 1018.5760 1048.1352 1074.4388 1141.9314 1155.9940 1180.0404 1220.4397 1247.2392 1269.8736 1292.0416 1340.0163 1378.1126 1380.2294 1388.1436 1430.9824 1452.7358 1483.5659 1509.7196 1553.3012 1590.6951 1621.4264 2969.6611 3089.1995 3122.5189 3123.8369 3139.2477 3152.4450 3156.2796 3173.1472 3551.8599 4.4207 5.2147 4.2757 3.7299 1.4168 1.9182 5.3241 3.4678 3.2835 3.1091 4.9680 6.5092 6.4567 4.1030 3.8230 4.3616 1.3758 3.4315 5.4750 2.5552 1.7103 1.6646 4.2950 1.5812 1.7372 1.4477 1.3244 2.6553 2.1559 2.6992 1.3859 1.1664 1.1700 2.0045 2.0419 1.7513 1.2248 3.6318 1.3639 1.7507 2.8143 2.7067 2.7499 1.1198 3.5336 6.8747 6.8036 6.3580 1.0691 1.0948 1.0864 1.0889 1.0894 1.0960 1.0949 1.0992 1.0665 0.0127 0.0309 0.0785 0.0702 0.0500 0.1008 0.3334 0.3772 0.3724 0.4023 0.7021 1.0097 1.1486 0.8949 0.9722 1.2570 0.4848 1.2787 2.1048 1.0608 0.7526 0.7616 2.1955 0.8543 0.9523 0.8030 0.7779 1.6231 1.3955 1.8359 1.0648 0.9183 0.9599 1.7591 1.8715 1.6639 1.2047 3.8423 1.5261 1.9651 3.1952 3.2655 3.4193 1.4521 4.7453 9.7728 10.1429 9.8484 5.5552 6.1558 6.2411 6.2608 6.3253 6.4175 6.4265 6.5212 7.9273 3.3675 1.6962 6.2021 2.0539 70.9082 70.0220 1.6448 5.5352 2.1296 0.3940 8.2340 0.4765 3.5755 5.1329 4.9753 2.4871 70.5648 1.0451 0.7880 43.4511 18.5152 3.2260 77.7287 0.8314 0.9945 5.0963 0.1950 4.8338 3.0274 0.9817 4.6091 44.7980 14.0523 0.5818 8.9128 3.4721 23.3545 11.5717 17.9746 13.2370 1.6609 4.2855 3.2804 8.0951 17.9393 9.4080 14.6133 2.5687 59.7070 19.8267 2.8983 17.4176 11.7260 27.1078 17.9751 17.0876 6.9150 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.33 0.21 0.01 0.02 -0.02 0.04 -0.05 -0.04 0.02 -0.04 -0.08 0.01 -0.02 -0.01 -0.01 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