Gaussian 09 GINC-KIMIK2067 CBGUSER 000270773 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 154.10179999999997 0 1 AuxInfo=1/0/N:12,8,11,9,10,6,7,4,5,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2/rA:23OON2C3C3C3C3CC3C3C3CHHHHHHHHHHH/rB:;s2;;s1s3s4;s4;s4;s1;s6;s7;s9s10;s8;s6;s7;s8;s8;s9;s10;s11;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7763.inp" -scrdir="/scratch/" chk=000270773.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000270773 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 3 4 4 4 6 6 7 7 8 8 8 9 9 10 10 11 12 12 12 5 8 3 23 5 5 6 7 9 13 10 14 12 15 16 11 17 11 18 19 20 21 22 1.372 1.4711 1.3967 1.015 1.3077 1.4878 1.4035 1.4044 1.3975 1.0917 1.3964 1.0918 1.5143 1.1035 1.1039 1.3986 1.089 1.3993 1.0888 1.0891 1.0962 1.0995 1.0982 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 3 2 5 5 6 1 1 3 4 4 9 4 4 10 1 1 1 12 12 15 6 6 11 7 7 11 9 9 10 8 8 8 20 20 21 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 8 23 5 6 7 7 3 4 4 9 13 13 10 14 14 12 15 16 15 16 16 11 17 17 11 18 18 10 19 19 20 21 22 21 22 22 118.7742 101.6149 115.8766 120.4085 119.3105 120.2809 130.9064 109.3333 119.7589 119.577 120.107 120.315 119.6976 119.6112 120.6897 102.9605 108.1015 107.9116 113.4857 113.3717 110.4702 120.2218 119.7479 120.0303 120.1164 119.8503 120.0333 120.1058 119.9561 119.938 111.2097 111.2009 111.5377 107.9854 108.0729 106.6337 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 5 5 5 23 2 2 6 6 7 7 5 5 7 7 5 5 6 6 4 4 13 13 4 4 14 14 1 1 1 15 15 15 16 16 16 6 6 17 17 7 7 18 18 1 1 1 1 1 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 5 5 8 8 8 3 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 3 4 12 15 16 5 1 4 1 3 1 3 9 13 9 13 10 14 10 14 11 17 11 17 11 18 11 18 20 21 22 20 21 22 20 21 22 10 19 10 19 9 19 9 19 -0.7352 178.8305 -179.3814 -59.0195 60.4739 178.946 -0.6851 179.787 149.704 -30.6741 -30.2177 149.4043 179.839 0.2075 -0.2401 -179.8716 -179.9335 0.5044 0.1447 -179.4174 0.1688 -179.824 179.7995 -0.1933 0.0227 -179.9825 179.58 -0.4252 -176.6055 -56.2223 62.6702 66.8032 -172.8135 -53.921 -60.2939 60.0894 178.9819 -0.0027 179.977 179.99 -0.0303 -0.0938 179.9265 179.9114 -0.0683 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 138 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 23 23 23 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= 4465 NPrTT= 22863 LenC2= 4184 LenP2D= 14477. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 9.63D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00226 0.00322 0.00584 0.01093 0.01371 0.01711 0.02054 0.02082 0.02086 0.02104 0.02109 0.02112 0.02118 0.02124 0.02977 0.04163 0.05470 0.05642 0.05699 0.05836 0.11108 0.13391 0.14499 0.15800 0.15960 0.15999 0.15999 0.16002 0.16006 0.16029 0.16187 0.19781 0.21998 0.22011 0.22370 0.23512 0.24487 0.24888 0.26321 0.30501 0.30803 0.31753 0.33322 0.33444 0.33778 0.34012 0.34248 0.34617 0.34638 0.34922 0.34941 0.35003 0.36765 0.41666 0.42447 0.44567 0.44984 0.45575 0.45751 0.46059 0.47860 0.61461 0.89520 RFO step: Lambda=-6.69750879D-07. 1 2 3 0.00238468 0.00000208 0.00000000 0.00000111 0.00000015 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 2.62914 2.83137 2.78335 1.87184 2.50288 2.81700 2.68808 2.68308 2.66221 2.06700 2.66856 2.06593 2.88317 2.08757 2.08056 2.67687 2.07073 2.67081 2.07072 2.07079 2.08960 2.08569 2.08558 2.13810 1.76749 1.97291 2.10672 2.09483 2.08162 2.26933 1.96932 2.04400 2.09801 2.07532 2.10986 2.09857 2.07623 2.10837 1.84553 1.89746 1.89895 1.95739 1.96434 1.89792 2.10110 2.08830 2.09378 2.10020 2.08796 2.09503 2.08684 2.09770 2.09864 1.91377 1.93167 1.94008 1.88997 1.89308 1.89412 -0.47066 2.70754 -2.86098 -0.75605 1.30827 3.13867 -0.03565 3.06803 2.99218 -0.11792 -0.14527 3.02782 3.13737 -0.00390 -0.00834 3.13358 3.14135 0.00461 0.00384 -3.13290 0.00685 -3.13954 -3.13508 0.00172 0.00217 -3.13954 3.13883 -0.00288 -3.11315 -1.02925 1.07698 1.10462 -3.09466 -0.98843 -1.04216 1.04174 -3.13522 -0.00079 3.13774 -3.13757 0.00095 -0.00372 3.14094 3.13798 -0.00054 -0.00009 -0.00007 0.00018 0.00007 0.00008 0.00001 -0.00002 -0.00002 -0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00038 -0.00008 0.00027 0.00000 -0.00001 0.00001 0.00036 -0.00020 -0.00016 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00001 0.00003 -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 0.00000 -0.00001 -0.00001 -0.00001 -0.00004 -0.00002 0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00073 -0.00066 0.00109 0.00014 0.00003 0.00027 -0.00011 -0.00003 0.00002 -0.00002 -0.00002 0.00000 -0.00014 0.00003 0.00005 -0.00005 -0.00002 -0.00002 -0.00003 -0.00001 -0.00003 0.00002 0.00003 0.00045 -0.00048 -0.00027 0.00011 -0.00019 0.00008 0.00027 0.00002 -0.00029 -0.00007 0.00015 -0.00009 -0.00003 0.00000 0.00002 0.00021 0.00011 0.00006 -0.00005 -0.00012 -0.00018 0.00001 0.00000 -0.00002 -0.00003 0.00005 -0.00002 0.00003 -0.00001 -0.00001 0.00007 0.00019 0.00016 -0.00012 -0.00013 -0.00019 -0.00172 -0.00165 0.00179 0.00191 0.00178 0.00034 -0.00035 -0.00042 0.00035 0.00040 0.00039 0.00044 0.00007 0.00011 0.00003 0.00007 -0.00013 -0.00021 -0.00009 -0.00018 0.00005 0.00009 0.00001 0.00005 0.00006 0.00005 0.00015 0.00014 -0.00014 -0.00012 -0.00013 -0.00037 -0.00035 -0.00036 -0.00001 0.00001 0.00001 -0.00007 0.00000 -0.00012 -0.00004 0.00002 -0.00006 0.00003 -0.00005 0.00007 0.00009 -0.00022 -0.00002 -0.00002 0.00002 -0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00003 -0.00003 -0.00002 -0.00002 0.00000 0.00002 0.00001 0.00000 0.00001 -0.00003 -0.00003 0.00054 -0.00015 0.00033 -0.00011 0.00010 0.00001 0.00052 -0.00037 -0.00016 0.00002 -0.00003 0.00000 -0.00003 0.00004 -0.00001 -0.00016 -0.00007 0.00015 -0.00010 0.00007 0.00012 -0.00002 -0.00001 0.00004 0.00003 -0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00009 -0.00011 -0.00016 0.00008 0.00008 0.00003 0.00245 0.00248 -0.00113 -0.00138 -0.00120 -0.00077 0.00031 0.00027 -0.00299 -0.00298 -0.00290 -0.00288 0.00003 0.00004 -0.00007 -0.00005 0.00000 0.00007 0.00010 0.00017 -0.00002 0.00004 -0.00004 0.00002 -0.00004 0.00003 -0.00011 -0.00004 -0.00010 -0.00002 -0.00016 0.00014 0.00022 0.00008 0.00001 0.00009 -0.00005 0.00008 -0.00002 0.00002 -0.00007 -0.00005 0.00004 -0.00012 -0.00003 -0.00066 -0.00057 0.00087 0.00012 0.00001 0.00030 -0.00013 -0.00004 0.00003 0.00000 -0.00004 -0.00001 -0.00011 0.00000 0.00003 -0.00007 -0.00002 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00099 -0.00062 0.00006 0.00000 -0.00009 0.00009 0.00079 -0.00035 -0.00044 -0.00004 0.00013 -0.00008 -0.00005 0.00004 0.00001 0.00005 0.00003 0.00020 -0.00015 -0.00005 -0.00007 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00002 0.00002 0.00000 -0.00002 0.00016 0.00008 0.00000 -0.00004 -0.00005 -0.00016 0.00073 0.00083 0.00066 0.00053 0.00058 -0.00043 -0.00005 -0.00015 -0.00264 -0.00258 -0.00251 -0.00245 0.00010 0.00016 -0.00003 0.00002 -0.00012 -0.00014 0.00001 -0.00001 0.00003 0.00012 -0.00003 0.00006 0.00003 0.00009 0.00004 0.00010 -0.00025 -0.00014 -0.00029 -0.00024 -0.00013 -0.00028 0.00000 0.00011 -0.00004 0.00000 -0.00001 -0.00009 -0.00011 -0.00003 -0.00002 -0.00009 -0.00008 2.62848 2.83080 2.78422 1.87196 2.50289 2.81729 2.68794 2.68304 2.66223 2.06700 2.66852 2.06593 2.88306 2.08758 2.08059 2.67680 2.07071 2.67081 2.07070 2.07077 2.08958 2.08568 2.08558 2.13909 1.76687 1.97297 2.10672 2.09474 2.08171 2.27012 1.96897 2.04356 2.09796 2.07544 2.10978 2.09852 2.07627 2.10838 1.84558 1.89749 1.89915 1.95725 1.96429 1.89785 2.10109 2.08828 2.09380 2.10019 2.08798 2.09501 2.08686 2.09770 2.09862 1.91393 1.93175 1.94008 1.88993 1.89303 1.89396 -0.46994 2.70837 -2.86032 -0.75552 1.30885 3.13824 -0.03570 3.06788 2.98954 -0.12050 -0.14778 3.02537 3.13746 -0.00374 -0.00837 3.13361 3.14123 0.00447 0.00385 -3.13291 0.00688 -3.13941 -3.13511 0.00178 0.00220 -3.13945 3.13887 -0.00278 -3.11340 -1.02939 1.07669 1.10438 -3.09479 -0.98871 -1.04216 1.04185 -3.13526 -0.00079 3.13772 -3.13766 0.00085 -0.00375 3.14092 3.13789 -0.00062 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000377 0.000068 0.007487 0.002385 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.509777e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 3 4 4 4 6 6 7 7 8 8 8 9 9 10 10 11 12 12 12 5 8 3 23 5 5 6 7 9 13 10 14 12 15 16 11 17 11 18 19 20 21 22 1.3913 1.4983 1.4729 0.9905 1.3245 1.4907 1.4225 1.4198 1.4088 1.0938 1.4121 1.0932 1.5257 1.1047 1.101 1.4165 1.0958 1.4133 1.0958 1.0958 1.1058 1.1037 1.1036 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 3 2 5 5 6 1 1 3 4 4 9 4 4 10 1 1 1 12 12 15 6 6 11 7 7 11 9 9 10 8 8 8 20 20 21 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 8 23 5 6 7 7 3 4 4 9 13 13 10 14 14 12 15 16 15 16 16 11 17 17 11 18 18 10 19 19 20 21 22 21 22 22 122.5043 101.2699 113.0394 120.7063 120.0252 119.2681 130.023 112.8338 117.1128 120.207 118.9068 120.8862 120.2395 118.9592 120.8008 105.741 108.7164 108.8016 112.1504 112.5485 108.7428 120.384 119.6505 119.9649 120.3326 119.631 120.0364 119.5671 120.1894 120.2432 109.651 110.6765 111.1583 108.2872 108.4654 108.5251 -DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 5 5 5 23 2 2 6 6 7 7 5 5 7 7 5 5 6 6 4 4 13 13 4 4 14 14 1 1 1 15 15 15 16 16 16 6 6 17 17 7 7 18 1 1 1 1 1 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 5 5 8 8 8 3 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 3 4 12 15 16 5 1 4 1 3 1 3 9 13 9 13 10 14 10 14 11 17 11 17 11 18 11 18 20 21 22 20 21 22 20 21 22 10 19 10 19 9 19 9 -26.9671 155.1307 -163.9223 -43.3187 74.9581 179.8326 -2.0428 175.7852 171.4391 -6.7563 -8.3236 173.481 179.7578 -0.2233 -0.4777 179.5411 179.9863 0.264 0.2202 -179.5021 0.3926 -179.8823 -179.6266 0.0985 0.1244 -179.8822 179.8415 -0.1651 -178.3706 -58.9715 61.7062 63.2901 -177.3109 -56.6331 -59.7116 59.6875 -179.6347 -0.0453 179.779 -179.7696 0.0547 -0.2134 179.9624 179.7931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.10179999999997 AuxInfo=1/0/N:12,8,11,9,10,6,7,4,5,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2/rA:23OON2C3C3C3C3CC3C3C3CHHHHHHHHHHH/rB:;s2;;s1s3s4;s4;s4;s1;s6;s7;s9s10;s8;s6;s7;s8;s8;s9;s10;s11;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.824253 0.000000 2.437638 1.396696 0.000000 2.333995 3.680542 2.419699 0.000000 1.372002 2.292377 1.307672 1.487806 0.000000 3.589246 4.284806 2.914983 1.403502 2.509434 0.000000 2.711116 4.751064 3.627486 1.404371 2.496309 2.435124 0.000000 1.471106 2.580464 2.951866 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3.822590 1.408778 2.825506 6.232672 0.000000 4.157450 6.136241 4.856791 2.455512 3.818368 2.826523 1.412142 5.545016 2.445378 0.000000 5.033145 6.494587 5.078057 2.840955 4.331628 2.451519 2.451023 6.454681 1.416538 1.413333 0.000000 2.411013 4.253604 4.544278 4.687924 3.730839 6.062355 4.594742 1.525706 7.098397 5.901688 7.037540 0.000000 4.085014 3.888272 2.480536 2.173488 2.731709 1.093810 3.438119 5.229500 2.182455 3.920247 3.447764 6.450818 0.000000 2.362379 4.928012 4.022725 2.171223 2.715706 3.438388 1.093245 3.598278 3.918679 2.184116 3.445847 3.741401 4.332861 0.000000 2.127788 2.651339 3.044609 3.971614 2.728951 5.096122 4.447655 1.104697 6.316350 5.811695 6.625685 2.195243 5.206318 4.023906 0.000000 2.126117 2.370978 3.163863 4.328248 2.931245 5.447158 4.871708 1.100986 6.732853 6.280652 7.094178 2.197323 5.478141 4.420375 1.792802 0.000000 5.832626 6.338054 4.882486 3.445279 4.700899 2.170893 3.921286 7.179291 1.095784 3.439260 2.181259 8.125632 2.512400 5.014444 7.209805 7.614580 0.000000 4.784310 7.027826 5.824218 3.445548 4.693269 3.922290 2.173699 6.092600 3.440247 1.095776 2.179137 6.192229 5.015992 2.513746 6.408965 6.891504 4.347455 0.000000 6.098797 7.577721 6.149567 3.936769 5.427441 3.443745 3.444318 7.518066 2.183696 2.181385 1.095814 8.029547 4.354314 4.353544 7.685425 8.174932 2.514890 2.513755 0.000000 3.387481 4.709909 5.259903 5.697422 4.628140 7.038325 5.671711 2.164534 8.122852 6.979209 8.104530 1.105770 7.344950 4.825233 2.555086 2.536048 9.131088 7.255490 9.100490 0.000000 2.646113 4.697761 4.936406 4.872567 4.030707 6.257976 4.655661 2.176027 7.229619 5.903923 7.086035 1.103702 6.703209 3.748773 3.108341 2.550435 8.271288 6.118663 8.046222 1.790750 0.000000 2.676438 4.847511 4.876074 4.595145 3.911905 5.988614 4.256201 2.182053 6.881806 5.450004 6.661019 1.103643 6.510425 3.323288 2.534978 3.113075 7.936798 5.619730 7.593411 1.792713 1.791706 0.000000 3.766543 0.990537 1.928939 4.329695 3.093647 4.622420 5.583715 3.694053 6.015562 6.783075 6.971988 5.206480 4.001775 5.776575 3.475609 3.267844 6.511504 7.735476 8.027304 5.589737 5.670823 5.792858 0.000000 1.6543126 0.5568692 0.4203199 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= 140 140 140 140 140 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4465 NPrTT= 22863 LenC2= 4172 LenP2D= 14375. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.01D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -553.778905037145 -553.834265206989 -0.055360169844 -553.943882323250 -0.109617116261 -553.953367887009 -0.009485563759 -553.967449085794 -0.014081198785 -553.969968272150 -0.002519186356 -553.970222026052 -0.000253753902 -553.970232509884 -0.000010483832 -553.970235040939 -0.000002531055 -553.970162274509 0.000072766430 -553.970162385108 -0.000000110600 -553.970162419141 -0.000000034033 -553.970162469143 -0.000000050002 -553.970162472530 -0.000000003387 -553.970162472770 -0.000000000240 -553.970162472832 -0.000000000062 -553.970162472844 -0.000000000013 -553.970162473 17 5.518505044709e+02 -2.634855839425e+03 8.584500248747e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 402653184 MDV= 351025612 LenX= 351025612 LenY= 351005007 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.14651876e-01 4.96406536e-02 4.57165533e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.000659912 -0.003800627 -0.001004623 0.043248698 0.033570153 0.007835474 -0.044976848 0.008847668 -0.004814385 0.014218071 0.009614243 0.002576440 -0.017371562 -0.004458241 -0.002207001 0.000207432 0.008623429 0.003501680 0.005331133 -0.007873453 -0.003318999 0.006148558 -0.010173190 0.000209629 -0.004862867 0.007383804 0.004311600 -0.002883975 -0.007140311 -0.004820158 -0.011730772 -0.001995364 -0.002153467 0.005046334 -0.006345783 0.000729404 0.002332245 0.000702937 0.000536502 0.000936376 -0.000404515 0.000007816 0.004095210 -0.002565152 0.003105917 0.004360886 -0.002582670 -0.002730166 -0.003152654 0.002790183 0.001974866 -0.001610222 -0.003578146 -0.002590591 -0.004662510 -0.000651562 -0.000546399 0.006137474 -0.000670275 0.000681461 -0.001405401 0.000570822 0.003761818 -0.000537694 0.000450724 -0.004596974 0.000472174 -0.020314673 -0.000449843 0.044976848 0.010199035 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -553.982000956954 -553.982024580625 -0.000023623671 -553.982021516301 0.000003064324 -553.982025171914 -0.000003655613 -553.982025204695 -0.000000032781 -553.982025225221 -0.000000020526 -553.982025226053 -0.000000000832 -553.982025226170 -0.000000000117 -553.982025226174 -0.000000000004 -553.982025226 9 5.512827464871e+02 -2.615649477882e+03 8.492059283815e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 402653184 MDV= 351025612 LenX= 351025612 LenY= 351005007 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.800835 -18.794647 -14.038858 -9.991252 -9.951902 -9.921317 -9.906363 -9.905036 -9.904889 -9.903280 -9.903088 -9.892176 -0.988897 -0.956139 -0.797057 -0.767049 -0.700330 -0.678292 -0.671732 -0.590558 -0.554479 -0.540525 -0.504247 -0.485916 -0.458214 -0.427821 -0.414157 -0.403501 -0.393102 -0.381526 -0.370644 -0.369849 -0.347486 -0.344857 -0.323827 -0.318110 -0.307950 -0.304161 -0.296098 -0.279912 -0.232021 -0.226394 -0.224016 -0.190121 -0.067074 -0.034423 0.004963 0.014320 0.058108 0.070993 0.093644 0.108280 0.113172 0.120712 0.134144 0.143453 0.149081 0.162110 0.167584 0.173311 0.185395 0.194943 0.199967 0.213127 0.218614 0.250001 0.260409 0.264658 0.269998 0.276211 0.287317 0.297436 0.303611 0.319655 0.329822 0.338608 0.347116 0.352863 0.362676 0.375259 0.390416 0.392882 0.402431 0.404414 0.421628 0.426693 0.447552 0.453388 0.457979 0.476309 0.489541 0.505899 0.520776 0.572659 0.578757 0.604908 0.629220 0.630526 0.656442 0.671901 0.673891 0.705147 0.726633 0.816803 0.835990 0.841531 0.858023 0.879067 0.899365 0.916833 0.944284 0.967337 0.979385 0.984572 1.041689 1.054924 1.070717 1.085409 1.108853 1.135773 1.183818 1.192253 1.248134 1.269478 1.284479 1.319236 1.411346 1.491205 1.618935 1.746322 22.278767 22.497179 22.506525 22.558006 22.598629 22.624682 22.674330 22.685386 22.777083 31.492177 41.447495 41.538510 29.118551 29.116388 22.047533 15.955655 15.959767 15.954498 15.956273 15.955747 15.956030 15.954618 15.954804 15.956340 2.412892 2.651510 2.011102 1.704758 1.611018 1.643752 1.628443 1.634881 1.559261 1.491610 1.613535 1.660466 1.333902 1.109706 1.504788 1.764899 1.491082 1.499539 1.202606 1.310595 1.329836 1.393232 1.064456 1.517425 1.476526 1.738873 1.557904 1.883232 1.607066 1.978017 1.327853 2.040401 1.721582 1.390582 2.552502 1.886407 2.309765 1.856625 1.211513 1.192600 1.571088 1.267166 1.134334 1.182526 1.040303 1.657238 1.071544 1.513807 1.441410 1.289428 1.521488 1.239071 1.120160 1.158974 1.344092 1.433827 1.524261 1.570267 1.285982 1.549022 1.664237 1.522530 1.330797 1.344539 1.836609 2.265035 1.674639 1.522316 1.525448 1.848052 1.544691 2.011813 2.116111 2.119160 2.005162 1.745700 2.199100 2.284109 1.575842 1.956196 2.203096 2.391873 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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 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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|22 H 1S|2S|23 H 1S|2S 1.13233 0.85938 0.94395 0.89690 1.03400 1.10814 1.28676 0.22893 0.32896 0.47254 1.13250 0.85928 0.96169 0.93726 0.96660 1.10089 1.31311 0.31556 0.32075 0.53371 1.16019 0.82981 0.92223 0.81360 0.76259 1.07990 0.92590 0.07097 0.27208 0.30079 1.17437 0.81392 0.75687 0.45573 0.87509 0.92725 0.79958 -0.07195 -0.19085 0.19338 1.17448 0.81396 0.79070 0.25173 0.90029 0.79394 0.82047 0.02605 0.08472 0.19128 1.17439 0.81404 0.75400 0.55732 0.91290 0.93194 0.76388 0.04155 0.17233 0.22332 1.17439 0.81403 0.75354 0.56056 0.92721 0.92345 0.75801 0.07572 0.14604 0.21720 1.17446 0.81418 0.75269 0.60226 0.66237 0.93101 0.97272 0.04676 0.05880 0.18935 1.17441 0.81415 0.75523 0.51893 0.91847 0.91967 0.76743 0.04794 0.08032 0.22545 1.17441 0.81416 0.75555 0.51745 0.91024 0.92588 0.76934 -0.00817 0.12085 0.24065 1.17443 0.81418 0.75753 0.52233 0.93168 0.90374 0.76268 0.14970 -0.01286 0.23027 1.17422 0.81433 0.72550 0.68658 0.92158 0.86542 0.93186 0.20797 0.12337 0.23062 0.51256 0.22114 0.51227 0.22408 0.51514 0.26813 0.51369 0.24511 0.51598 0.25745 0.51605 0.25800 0.51589 0.25603 0.50698 0.28252 0.50824 0.26005 0.50913 0.26576 0.48478 0.14083 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O N C C C C C C C C C H H H H H H H H H H H -0.291896 -0.441343 -0.138061 0.266613 0.152391 -0.345664 -0.350155 -0.204589 -0.222016 -0.220345 -0.233667 -0.681450 0.266298 0.263655 0.216725 0.241202 0.226565 0.225947 0.228081 0.210500 0.231710 0.225113 0.374385 0.00000 4.91538245e-01 -2.72952276e-02 -2.18738713e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2494 -0.0694 -0.5560 1.3692 -56.6700 -62.1922 -74.1076 0.5126 1.8580 3.6021 7.6532 2.1310 -9.7843 0.5126 1.8580 3.6021 9.9757 39.7780 -42.9963 14.8809 13.1404 -18.5425 12.1205 10.0274 -7.7089 1.5835 -2140.5522 -771.3743 -205.9937 131.4745 -104.0070 192.7650 -30.2008 -159.0393 -66.7249 -441.2100 -448.1442 -166.3436 7.2095 -19.6442 57.7056 0 -553.9820252 8.902E-9 5.633E-5 5.6899976,1.5843835,-7.2743811,0.3811238,1.3813805,2.6780464 C01 [X(C9H11N1O2)] 0.4915382 -0.0272952 -0.2187387 @ -0.000025300 0.000162228 -0.000064619 0.000196435 0.000000580 0.000080642 -0.000233463 0.000039196 -0.000055804 -0.000049655 -0.000017094 -0.000016227 0.000169847 -0.000148708 0.000031128 -0.000002107 -0.000017589 0.000013504 -0.000000791 0.000003570 -0.000002551 -0.000059979 -0.000110174 0.000049318 0.000005505 -0.000013391 0.000009599 0.000010097 0.000016585 0.000000087 0.000009387 0.000001048 0.000002019 -0.000008500 0.000033334 -0.000004964 -0.000006486 0.000001223 0.000004203 0.000001667 0.000002793 -0.000005947 -0.000004139 -0.000005240 -0.000002752 0.000005425 -0.000017830 -0.000020408 0.000007126 -0.000007433 0.000000324 0.000004162 0.000006042 0.000001847 0.000010187 -0.000001809 0.000000646 -0.000006880 -0.000004246 -0.000007308 0.000006460 0.000003288 -0.000019254 0.000004325 0.000002421 0.000004524 -0.000033321 0.000071205 0.000001993 154.10179999999997 AuxInfo=1/0/N:12,8,11,9,10,6,7,4,5,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2/rA:23OON2C3C3C3C3CC3C3C3CHHHHHHHHHHH/rB:;s2;;s1s3s4;s4;s4;s1;s6;s7;s9s10;s8;s6;s7;s8;s8;s9;s10;s11;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000270773 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H11NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 154.10179999999997 0 1 AuxInfo=1/0/N:12,8,11,9,10,6,7,4,5,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2/rA:23OON2C3C3C3C3CC3C3C3CHHHHHHHHHHH/rB:;s2;;s1s3s4;s4;s4;s1;s6;s7;s9s10;s8;s6;s7;s8;s8;s9;s10;s11;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24907.inp" -scrdir="/scratch/" chk=000270773-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 000270773 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000166 0.000052 0.029118 0.008844 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.260730e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 661.1787984891 142 332 142 44 44 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 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.10179999999997 AuxInfo=1/0/N:12,8,11,9,10,6,7,4,5,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2/rA:23OON2C3C3C3C3CC3C3C3CHHHHHHHHHHH/rB:;s2;;s1s3s4;s4;s4;s1;s6;s7;s9s10;s8;s6;s7;s8;s8;s9;s10;s11;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.810953 0.000000 2.461698 1.472885 0.000000 2.401557 3.720582 2.403329 0.000000 1.391283 2.334639 1.324468 1.490691 0.000000 3.720529 4.289044 2.824567 1.422470 2.532025 0.000000 2.747606 4.855246 3.694246 1.419825 2.521150 2.452373 0.000000 1.498296 2.738501 3.103581 3.786060 2.533947 5.030923 4.141174 0.000000 4.851325 5.696832 4.231687 2.454495 3.822590 1.408778 2.825506 6.232672 0.000000 4.157450 6.136240 4.856790 2.455511 3.818367 2.826522 1.412141 5.545015 2.445378 0.000000 5.033145 6.494586 5.078057 2.840955 4.331627 2.451519 2.451022 6.454680 1.416538 1.413332 0.000000 2.411012 4.253605 4.544278 4.687923 3.730839 6.062355 4.594742 1.525706 7.098397 5.901688 7.037539 0.000000 4.085014 3.888271 2.480537 2.173489 2.731709 1.093810 3.438119 5.229500 2.182454 3.920247 3.447764 6.450818 0.000000 2.362380 4.928013 4.022725 2.171223 2.715707 3.438389 1.093245 3.598277 3.918679 2.184116 3.445846 3.741401 4.332861 0.000000 2.127787 2.651339 3.044609 3.971615 2.728951 5.096123 4.447656 1.104697 6.316351 5.811694 6.625685 2.195243 5.206319 4.023906 0.000000 2.126117 2.370979 3.163863 4.328247 2.931245 5.447159 4.871708 1.100987 6.732853 6.280651 7.094178 2.197322 5.478141 4.420375 1.792803 0.000000 5.832626 6.338053 4.882487 3.445279 4.700898 2.170893 3.921286 7.179291 1.095783 3.439259 2.181259 8.125632 2.512400 5.014444 7.209806 7.614580 0.000000 4.784311 7.027826 5.824219 3.445549 4.693270 3.922290 2.173700 6.092600 3.440247 1.095777 2.179136 6.192230 5.015992 2.513746 6.408965 6.891504 4.347454 0.000000 6.098798 7.577721 6.149567 3.936770 5.427442 3.443746 3.444319 7.518066 2.183697 2.181386 1.095815 8.029547 4.354315 4.353544 7.685425 8.174933 2.514891 2.513755 0.000000 3.387480 4.709910 5.259902 5.697422 4.628140 7.038326 5.671711 2.164534 8.122853 6.979209 8.104529 1.105771 7.344950 4.825233 2.555086 2.536048 9.131088 7.255491 9.100491 0.000000 2.646113 4.697761 4.936405 4.872567 4.030707 6.257976 4.655661 2.176027 7.229619 5.903923 7.086035 1.103702 6.703209 3.748774 3.108341 2.550434 8.271288 6.118664 8.046223 1.790751 0.000000 2.676438 4.847512 4.876073 4.595145 3.911905 5.988615 4.256201 2.182052 6.881806 5.450003 6.661018 1.103643 6.510425 3.323288 2.534978 3.113074 7.936798 5.619731 7.593411 1.792713 1.791706 0.000000 3.766543 0.990537 1.928939 4.329695 3.093647 4.622420 5.583715 3.694053 6.015562 6.783074 6.971988 5.206479 4.001775 5.776575 3.475608 3.267844 6.511504 7.735476 8.027304 5.589736 5.670823 5.792857 0.000000 C9H11NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.10179999999997 AuxInfo=1/0/N:12,8,11,9,10,6,7,4,5,3,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2/rA:23OON2C3C3C3C3CC3C3C3CHHHHHHHHHHH/rB:;s2;;s1s3s4;s4;s4;s1;s6;s7;s9s10;s8;s6;s7;s8;s8;s9;s10;s11;s12;s12;s12;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.6543125 0.5568692 0.4203200 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= 4465 NPrTT= 22863 LenC2= 4172 LenP2D= 14375. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.01D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 139 139 139 140 140 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -553.797766993602 -553.836054650566 -0.038287656964 -553.937683483148 -0.101628832582 -553.531804686162 0.405878796987 -553.935376000525 -0.403571314363 -553.980789782337 -0.045413781813 -553.982067546397 -0.001277764060 -553.982106786616 -0.000039240219 -553.982112253040 -0.000005466424 -553.982060104077 0.000052148963 -553.982060034704 0.000000069373 -553.982060255993 -0.000000221289 -553.982060294088 -0.000000038095 -553.982060325295 -0.000000031207 -553.982060326332 -0.000000001037 -553.982060326406 -0.000000000074 -553.982060326422 -0.000000000016 -553.982060326 17 5.512825854564e+02 -2.615649132524e+03 8.492056882520e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089841. IVT= 81028 IEndB= 81028 NGot= 939524096 MDV= 887896288 LenX= 887896288 LenY= 887875683 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= 10153 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53015680. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.99D-15 1.39D-09 XBig12= 3.32D+02 1.14D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.99D-15 1.39D-09 XBig12= 1.28D+02 3.24D+00. 69 vectors produced by pass 2 Test12= 5.99D-15 1.39D-09 XBig12= 5.42D-01 1.05D-01. 69 vectors produced by pass 3 Test12= 5.99D-15 1.39D-09 XBig12= 1.13D-04 1.06D-03. 43 vectors produced by pass 4 Test12= 5.99D-15 1.39D-09 XBig12= 2.16D-08 1.70D-05. 5 vectors produced by pass 5 Test12= 5.99D-15 1.39D-09 XBig12= 2.32D-12 1.24D-07. 2 vectors produced by pass 6 Test12= 5.99D-15 1.39D-09 XBig12= 5.80D-16 2.74D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 326 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 164.115 -11.948 128.916 1.201 2.012 54.000 287.796 -43.227 276.669 3.272 8.649 82.500 (Enter /mnt/data/applications/G09/g09/l716.exe) PT780.400S 2018-03-16T15:03:34.000+01:00 -18.80083 -18.79465 -14.03886 -9.99125 -9.95190 -9.92132 -9.90637 -9.90505 -9.90490 -9.90329 -9.90310 -9.89217 -0.98890 -0.95614 -0.79706 -0.76706 -0.70033 -0.67829 -0.67174 -0.59056 -0.55448 -0.54053 -0.50425 -0.48592 -0.45822 -0.42782 -0.41416 -0.40350 -0.39311 -0.38153 -0.37065 -0.36985 -0.34749 -0.34486 -0.32384 -0.31811 -0.30795 -0.30416 -0.29610 -0.27991 -0.23202 -0.22640 -0.22402 -0.19012 -0.06708 -0.03442 0.00496 0.01431 0.05810 0.07099 0.09364 0.10826 0.11316 0.12071 0.13413 0.14345 0.14907 0.16211 0.16759 0.17331 0.18540 0.19494 0.19997 0.21313 0.21858 0.24998 0.26041 0.26466 0.26998 0.27620 0.28721 0.29745 0.30359 0.31967 0.32987 0.33859 0.34711 0.35285 0.36267 0.37521 0.39042 0.39282 0.40238 0.40438 0.42166 0.42667 0.44758 0.45337 0.45798 0.47630 0.48954 0.50588 0.52078 0.57265 0.57876 0.60494 0.62923 0.63054 0.65645 0.67192 0.67391 0.70521 0.72668 0.81682 0.83599 0.84153 0.85803 0.87907 0.89936 0.91684 0.94427 0.96729 0.97938 0.98454 1.04175 1.05488 1.07072 1.08542 1.10885 1.13572 1.18384 1.19227 1.24816 1.26948 1.28447 1.31923 1.41136 1.49121 1.61893 1.74629 22.27876 22.49718 22.50652 22.55800 22.59862 22.62468 22.67433 22.68538 22.77707 31.49217 41.44750 41.53851 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O N C C C C C C C C C H H H H H H H H H H H -0.291855 -0.441348 -0.138068 0.266611 0.152321 -0.345624 -0.350144 -0.204623 -0.222047 -0.220358 -0.233681 -0.681336 0.266297 0.263658 0.216727 0.241205 0.226579 0.225954 0.228107 0.210482 0.231679 0.225086 0.374378 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 N C C C C C C C C C -0.291855 -0.066970 -0.138068 0.266611 0.152321 -0.079327 -0.086486 0.253309 0.004532 0.005596 -0.005574 -0.014089 0.00000 -4.58097146e-01 -3.16904429e-02 2.81655789e-01 1.64115073e+02 -1.19477256e+01 1.28916450e+02 1.20125853e+00 2.01201972e+00 5.40001269e+01 -8.5884 0.0003 0.0006 0.0007 9.9154 13.4312 34.7404 61.9242 79.3892 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.1195 61.9137 79.3646 115.9550 132.2436 214.0075 237.8622 261.7680 288.5180 328.7470 369.7293 382.0035 404.9017 446.7274 474.1033 616.2885 634.5820 656.0551 697.9139 763.2709 780.9489 804.2238 858.9824 860.6415 888.1581 942.0594 989.2155 990.4292 1001.6269 1005.5287 1025.9013 1075.5137 1083.9547 1110.0616 1130.1870 1172.2944 1184.2393 1240.2832 1251.3824 1313.8740 1325.3906 1361.3213 1385.7503 1395.8513 1434.5133 1459.5596 1470.8100 1483.4458 1486.2246 1552.7089 1592.1431 1613.3500 2992.2946 3021.3677 3086.7545 3090.7636 3116.5228 3126.0451 3138.2442 3155.7198 3170.8954 3178.7604 3573.9487 3.6785 3.5653 1.9770 4.3621 5.2845 4.7915 1.3117 3.6273 4.4634 5.2493 5.6531 1.1877 2.7746 4.0156 3.6366 6.4181 5.4582 6.7883 1.8938 3.2536 2.0138 1.1021 6.3758 1.2509 6.8651 1.4221 3.9152 1.5814 1.3196 2.3484 2.3455 2.9724 1.8543 2.2209 1.4509 1.0530 1.1176 1.6188 1.2732 1.3212 1.6677 1.5142 8.4265 1.2789 2.2907 1.0413 1.0685 1.7504 1.2921 6.3389 6.6013 6.1486 1.0357 1.0614 1.1014 1.0982 1.1051 1.0851 1.0898 1.0954 1.0955 1.0969 1.0676 0.0025 0.0081 0.0073 0.0346 0.0545 0.1293 0.0437 0.1464 0.2189 0.3343 0.4553 0.1021 0.2680 0.4722 0.4816 1.4362 1.2950 1.7214 0.5435 1.1168 0.7236 0.4200 2.7717 0.5459 3.1907 0.7436 2.2573 0.9140 0.7800 1.3990 1.4544 2.0257 1.2836 1.6124 1.0919 0.8526 0.9235 1.4672 1.1747 1.3438 1.7261 1.6533 9.5338 1.4681 2.7773 1.3069 1.3618 2.2695 1.6815 9.0041 9.8593 9.4295 5.4638 5.7090 6.1828 6.1810 6.3242 6.2473 6.3236 6.4270 6.4898 6.5305 8.0346 0.4354 6.7250 0.6817 1.7207 1.1831 0.3272 1.3429 0.7144 0.9389 1.9493 12.5086 136.8141 3.9769 4.4336 1.8209 0.5984 29.3858 22.9598 50.6227 20.9050 37.4259 3.9967 76.4851 0.1644 76.8889 6.3075 0.0928 0.1632 1.0860 14.0734 41.7943 144.6937 10.0899 5.9710 6.9801 0.0063 20.2245 204.9783 76.5021 0.0785 13.9327 2.2207 0.7562 24.4012 5.5678 12.2962 12.7742 20.1759 1.3384 68.6687 7.3194 2.3095 19.0959 21.3966 8.2374 24.7638 50.3945 0.0177 17.9117 29.1658 13.8215 7.4564 66.6298 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.01 -0.02 0.05 0.00 0.00 0.11 0.01 -0.01 0.08 0.01 0.00 0.02 0.00 -0.01 0.05 0.01 0.01 -0.19 0.01 0.00 0.21 -0.02 -0.01 -0.06 0.01 0.01 -0.22 0.01 0.00 0.18 0.01 0.01 -0.03 -0.05 0.01 -0.21 0.00 0.01 -0.33 0.01 -0.01 0.36 -0.09 -0.08 -0.03 0.05 0.06 -0.06 0.01 0.02 -0.39 0.01 0.00 0.32 0.01 0.02 -0.06 -0.07 0.01 -0.29 0.01 0.09 -0.23 -0.11 -0.06 -0.21 0.01 0.00 0.15 0.03 -0.11 0.28 0.01 -0.01 -0.03 0.02 -0.02 -0.10 0.02 -0.02 0.05 0.01 -0.05 0.07 -0.01 0.00 0.08 0.06 -0.01 -0.03 -0.08 0.04 -0.10 0.01 0.04 0.02 0.07 0.03 -0.10 0.04 0.05 -0.08 -0.16 0.06 -0.04 -0.04 -0.01 0.15 0.08 -0.03 -0.05 -0.33 0.16 -0.17 0.13 -0.01 -0.33 -0.02 0.06 0.04 0.10 0.04 -0.16 0.05 0.08 -0.13 -0.24 0.16 -0.31 0.08 -0.07 0.03 -0.38 0.10 0.18 0.06 0.01 -0.18 -0.01 -0.01 0.06 0.01 -0.01 -0.07 0.00 0.00 -0.07 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.02 0.01 0.00 -0.01 0.04 -0.03 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