Gaussian 09 GINC-KIMIK2063 CBGUSER 000232591 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 168.10519999999997 0 1 AuxInfo=1/0/N:6,12,13,10,11,5,9,7,8,4,3,1,2/E:(2,3)(4,5)(8,9)(12,13)/CRV:2.3,3.3,4.3,5.3,8.3,9.3/rA:25OOOCCCC3C3CC3C3C3C3HHHHHHHHHHHH/rB:;;s1s2;s4;s4;s1;s2s7;s3s5;s7;s8;s10;s11s12;s5;s5;s6;s6;s6;s9;s9;s10;s11;s12;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18391.inp" -scrdir="/scratch/" chk=000232591.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 000232591 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 9 9 10 10 11 11 12 12 13 4 7 4 8 9 25 5 6 9 14 15 16 17 18 8 10 11 19 20 12 21 13 22 13 23 24 1.4831 1.385 1.481 1.3854 1.4302 0.9768 1.5189 1.5087 1.5343 1.1115 1.1093 1.1013 1.0988 1.0975 1.4276 1.377 1.377 1.1087 1.1047 1.4152 1.0853 1.4152 1.0855 1.3918 1.0896 1.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 4 4 9 1 1 1 2 2 5 4 4 4 9 9 14 4 4 4 16 16 17 1 1 8 2 2 7 3 3 3 5 5 19 7 7 12 8 8 13 10 10 13 11 11 12 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 7 8 25 2 5 6 5 6 6 9 14 15 14 15 15 16 17 18 17 18 18 8 10 10 7 11 11 5 19 20 19 20 20 12 21 21 13 22 22 13 23 23 12 24 24 107.1183 107.1346 110.8176 106.0315 108.3597 108.2726 109.2701 108.0873 116.3411 112.5778 110.0342 109.2165 108.9612 110.1179 105.7048 111.0006 111.4049 111.911 106.8656 106.9823 108.4371 109.8141 128.1216 122.0637 109.8573 128.0625 122.0796 109.947 103.1698 110.032 111.6134 111.7272 110.0247 115.974 122.2962 121.7298 115.9682 122.2834 121.7484 121.9578 118.3179 119.7244 121.9567 118.3122 119.7311 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 7 7 7 4 4 8 8 8 4 4 25 25 25 1 1 1 2 2 2 6 6 6 1 1 1 2 2 2 5 5 5 4 4 4 14 14 14 15 15 15 1 1 10 10 1 1 8 8 2 2 7 7 7 7 21 21 8 8 22 22 10 10 23 23 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 4 4 4 7 7 4 4 4 8 8 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 2 5 6 8 10 1 5 6 7 11 5 19 20 9 14 15 9 14 15 9 14 15 16 17 18 16 17 18 16 17 18 3 19 20 3 19 20 3 19 20 2 11 2 11 12 21 12 21 13 22 13 22 13 23 13 23 12 24 12 24 11 24 11 24 2.0538 119.2574 -113.7352 -1.3504 178.9422 -2.0147 -118.6068 113.8999 1.2512 -179.0171 -68.4904 172.3427 54.9792 -65.3943 172.8578 57.2495 49.7105 -72.0375 172.3542 172.4008 50.6529 -64.9554 52.1964 171.1612 -67.2507 -62.2468 56.718 178.3061 174.447 -66.5882 54.9999 -179.6949 -65.8352 57.8323 -57.3401 56.5195 -179.8129 58.1692 172.0289 -64.3036 0.0652 -179.6854 179.7936 0.043 179.6532 -0.3927 -0.022 179.9321 -179.7367 0.2806 -0.0346 179.9828 -0.0032 179.9855 -179.9576 0.0312 0.0094 -179.9826 179.9921 0.0001 0.0096 -179.9985 -179.979 0.0129 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 145 150 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5253 NPrTT= 26874 LenC2= 4985 LenP2D= 17305. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 6.95D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00182 0.00319 0.00562 0.00723 0.01274 0.01803 0.01963 0.02018 0.02043 0.02059 0.02064 0.02141 0.02203 0.02249 0.03478 0.04703 0.04868 0.05159 0.05753 0.05881 0.05903 0.08571 0.08625 0.10343 0.11708 0.12333 0.13874 0.14121 0.14847 0.15967 0.16000 0.16000 0.16002 0.16082 0.16311 0.17549 0.18996 0.21968 0.22000 0.22457 0.22736 0.24479 0.24910 0.26614 0.29475 0.31084 0.31640 0.32457 0.32695 0.32889 0.33260 0.33595 0.33662 0.33839 0.34045 0.34852 0.34906 0.35353 0.35497 0.37983 0.40543 0.40876 0.44063 0.45444 0.45903 0.46712 0.48025 0.50798 0.52447 RFO step: Lambda=-2.34034563D-07. 1 2 3 0.00162634 0.00000187 0.00000000 0.00000217 0.00000155 0.00000155 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2.86413 2.67331 2.85824 2.67283 2.78190 1.87200 2.89038 2.88369 2.91320 2.08924 2.09437 2.08460 2.08501 2.08527 2.67047 2.64092 2.64083 2.07930 2.09388 2.69015 2.06589 2.68999 2.06576 2.67286 2.06901 2.06899 1.85048 1.85198 1.90287 1.83727 1.90106 1.89648 1.90624 1.89668 2.01760 1.98695 1.89748 1.87648 1.90276 1.92128 1.87559 1.92103 1.92159 1.92353 1.89728 1.89685 1.90309 1.92936 2.22565 2.12785 1.92992 2.22473 2.12821 1.94072 1.82569 1.94179 1.92510 1.92620 1.90174 2.03906 2.11739 2.12673 2.03891 2.11687 2.12740 2.11611 2.07866 2.08842 2.11621 2.07852 2.08845 0.20375 2.24614 -1.82538 -0.13209 3.03646 -0.20316 -2.24202 1.82584 0.13060 -3.03809 -1.16744 3.03794 0.98728 -1.04341 3.11515 1.08966 0.95459 -1.17004 3.08766 3.09937 0.97474 -1.05074 0.98747 3.07871 -1.10446 -1.00305 1.08818 -3.09498 3.13030 -1.06165 1.03838 -3.12009 -1.10282 0.99950 -0.99838 1.01888 3.12120 1.05492 3.07218 -1.10869 0.00118 -3.11507 3.11758 0.00133 3.11371 -0.02620 0.00186 -3.13804 -3.11533 0.02427 -0.00363 3.13596 -0.00263 3.13805 3.13727 -0.00524 0.00282 -3.13795 -3.13676 0.00566 0.00029 3.14106 -3.14039 0.00038 -0.00003 -0.00001 -0.00004 0.00001 -0.00014 0.00004 0.00000 0.00006 0.00003 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00006 -0.00005 -0.00005 0.00002 0.00002 0.00009 0.00001 0.00009 0.00001 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00003 0.00002 0.00003 0.00000 -0.00001 0.00003 -0.00006 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00002 -0.00004 0.00003 0.00003 0.00003 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00003 0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00003 -0.00004 0.00001 0.00003 -0.00004 -0.00001 -0.00004 0.00004 -0.00001 -0.00004 0.00004 0.00000 0.00002 -0.00004 0.00000 0.00000 0.00000 -0.00004 0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00002 0.00003 0.00002 -0.00002 -0.00001 -0.00002 0.00001 0.00002 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00000 0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00028 -0.00016 -0.00028 -0.00013 -0.00035 0.00003 0.00002 0.00011 0.00014 0.00000 0.00003 0.00009 0.00000 0.00001 0.00029 -0.00018 -0.00018 0.00000 0.00010 0.00022 0.00005 0.00023 0.00005 -0.00021 0.00002 0.00002 0.00021 0.00020 0.00022 -0.00024 0.00028 0.00000 0.00003 0.00022 -0.00030 0.00032 -0.00010 0.00009 -0.00013 -0.00011 -0.00009 0.00026 0.00006 -0.00017 -0.00007 -0.00009 0.00000 -0.00020 0.00024 -0.00004 -0.00022 0.00026 -0.00005 0.00010 0.00044 0.00029 -0.00028 -0.00032 -0.00020 0.00007 0.00017 -0.00023 0.00007 0.00016 -0.00024 -0.00003 -0.00014 0.00017 -0.00003 -0.00014 0.00017 0.00085 0.00089 0.00071 -0.00048 -0.00040 -0.00091 -0.00113 -0.00093 0.00066 0.00048 -0.00037 -0.00035 -0.00050 0.00110 0.00113 0.00123 0.00099 0.00101 0.00112 0.00109 0.00111 0.00122 0.00075 0.00088 0.00081 0.00092 0.00104 0.00097 0.00091 0.00104 0.00097 0.00042 0.00085 0.00021 0.00042 0.00085 0.00021 0.00016 0.00059 -0.00005 -0.00012 0.00004 -0.00019 -0.00003 -0.00005 -0.00008 0.00005 0.00001 0.00018 0.00024 -0.00002 0.00004 -0.00002 -0.00006 0.00002 -0.00002 0.00004 0.00008 -0.00002 0.00002 -0.00002 -0.00006 0.00002 -0.00002 -0.00007 0.00004 -0.00011 0.00007 -0.00021 0.00002 -0.00009 0.00017 0.00006 -0.00001 0.00000 -0.00012 0.00003 0.00002 0.00011 -0.00001 -0.00001 0.00008 -0.00001 0.00012 -0.00001 0.00011 -0.00001 0.00001 0.00000 0.00000 -0.00025 -0.00024 0.00018 0.00036 0.00005 0.00003 -0.00021 0.00016 -0.00032 -0.00022 -0.00020 0.00009 -0.00006 0.00022 0.00021 -0.00027 -0.00004 -0.00018 0.00020 0.00019 0.00010 0.00008 -0.00008 0.00000 0.00005 -0.00006 0.00001 0.00001 0.00007 0.00003 0.00009 -0.00008 -0.00011 0.00000 0.00013 -0.00013 -0.00001 0.00015 -0.00014 0.00000 -0.00017 0.00017 0.00000 -0.00017 0.00017 -0.00002 -0.00005 -0.00040 0.00007 -0.00004 0.00000 -0.00015 0.00029 0.00000 0.00007 -0.00091 -0.00107 -0.00099 0.00094 0.00132 0.00113 0.00128 0.00166 0.00147 0.00109 0.00147 0.00129 0.00136 0.00141 0.00140 0.00084 0.00089 0.00088 0.00121 0.00127 0.00125 0.00043 0.00058 0.00045 -0.00003 0.00012 -0.00001 0.00032 0.00046 0.00033 -0.00004 -0.00011 0.00005 -0.00001 -0.00001 0.00015 -0.00012 0.00003 0.00009 -0.00013 0.00016 -0.00005 0.00010 0.00014 -0.00005 -0.00001 -0.00018 -0.00018 0.00003 0.00003 0.00005 0.00005 0.00001 0.00001 -0.00035 -0.00012 -0.00039 -0.00006 -0.00056 0.00005 -0.00007 0.00028 0.00021 -0.00001 0.00003 -0.00003 0.00003 0.00004 0.00040 -0.00019 -0.00020 0.00009 0.00009 0.00034 0.00003 0.00034 0.00003 -0.00020 0.00002 0.00002 -0.00003 -0.00003 0.00040 0.00012 0.00033 0.00003 -0.00018 0.00038 -0.00062 0.00009 -0.00030 0.00018 -0.00019 0.00010 0.00012 -0.00001 0.00003 -0.00035 0.00014 0.00010 0.00010 -0.00012 0.00016 -0.00004 -0.00017 0.00020 -0.00004 0.00011 0.00051 0.00031 -0.00019 -0.00040 -0.00031 0.00006 0.00030 -0.00036 0.00007 0.00031 -0.00038 -0.00002 -0.00031 0.00034 -0.00003 -0.00031 0.00034 0.00082 0.00084 0.00031 -0.00041 -0.00044 -0.00092 -0.00128 -0.00064 0.00067 0.00056 -0.00129 -0.00142 -0.00149 0.00204 0.00244 0.00237 0.00227 0.00267 0.00260 0.00219 0.00259 0.00251 0.00211 0.00229 0.00221 0.00175 0.00193 0.00185 0.00213 0.00231 0.00223 0.00086 0.00143 0.00066 0.00039 0.00097 0.00020 0.00048 0.00106 0.00029 -0.00016 -0.00006 -0.00014 -0.00004 -0.00005 0.00006 -0.00008 0.00004 0.00027 0.00011 0.00015 -0.00001 0.00008 0.00008 -0.00004 -0.00003 -0.00014 -0.00010 0.00001 0.00005 0.00003 -0.00001 0.00003 -0.00001 2.86378 2.67319 2.85785 2.67277 2.78135 1.87205 2.89031 2.88397 2.91341 2.08923 2.09440 2.08457 2.08503 2.08531 2.67087 2.64073 2.64063 2.07939 2.09397 2.69048 2.06593 2.69033 2.06580 2.67266 2.06902 2.06900 1.85045 1.85195 1.90327 1.83740 1.90139 1.89651 1.90606 1.89707 2.01698 1.98704 1.89718 1.87666 1.90257 1.92138 1.87571 1.92103 1.92162 1.92318 1.89742 1.89695 1.90319 1.92925 2.22581 2.12781 1.92975 2.22493 2.12818 1.94083 1.82620 1.94210 1.92491 1.92580 1.90143 2.03913 2.11769 2.12637 2.03898 2.11718 2.12702 2.11608 2.07834 2.08876 2.11618 2.07821 2.08879 0.20458 2.24698 -1.82508 -0.13250 3.03603 -0.20408 -2.24330 1.82520 0.13127 -3.03753 -1.16873 3.03652 0.98579 -1.04136 3.11759 1.09203 0.95686 -1.16737 3.09025 3.10156 0.97733 -1.04823 0.98958 3.08100 -1.10225 -1.00130 1.09011 -3.09313 3.13243 -1.05934 1.04060 -3.11923 -1.10139 1.00016 -0.99799 1.01985 3.12140 1.05540 3.07324 -1.10840 0.00101 -3.11513 3.11744 0.00129 3.11365 -0.02613 0.00178 -3.13801 -3.11506 0.02438 -0.00349 3.13595 -0.00255 3.13814 3.13723 -0.00527 0.00268 -3.13805 -3.13674 0.00571 0.00032 3.14105 -3.14036 0.00037 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000136 0.000027 0.006502 0.001626 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.457180e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 9 9 10 10 11 11 12 12 13 4 7 4 8 9 25 5 6 9 14 15 16 17 18 8 10 11 19 20 12 21 13 22 13 23 24 1.5156 1.4147 1.5125 1.4144 1.4721 0.9906 1.5295 1.526 1.5416 1.1056 1.1083 1.1031 1.1033 1.1035 1.4132 1.3975 1.3975 1.1003 1.108 1.4236 1.0932 1.4235 1.0932 1.4144 1.0949 1.0949 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 4 4 9 1 1 1 2 2 5 4 4 4 9 9 14 4 4 4 16 16 17 1 1 8 2 2 7 3 3 3 5 5 19 7 7 12 8 8 13 10 10 13 11 11 12 1 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 7 8 25 2 5 6 5 6 6 9 14 15 14 15 15 16 17 18 17 18 18 8 10 10 7 11 11 5 19 20 19 20 20 12 21 21 13 22 22 13 23 23 12 24 24 106.0249 106.1107 109.0266 105.2681 108.9226 108.6601 109.2194 108.672 115.6002 113.8437 108.7177 107.5141 109.02 110.0812 107.4635 110.0671 110.0991 110.2102 108.7063 108.6815 109.039 110.5444 127.5203 121.9171 110.576 127.4679 121.9376 111.1948 104.6043 111.2564 110.2998 110.3631 108.9617 116.8297 121.3173 121.8528 116.8212 121.2879 121.8908 121.2439 119.0982 119.6579 121.2501 119.0907 119.6592 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 7 7 7 4 4 8 8 8 4 4 25 25 25 1 1 1 2 2 2 6 6 6 1 1 1 2 2 2 5 5 5 4 4 4 14 14 14 15 15 15 1 1 10 10 1 1 8 8 2 2 7 7 7 7 21 21 8 8 22 22 10 10 23 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 4 4 4 7 7 4 4 4 8 8 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 2 5 6 8 10 1 5 6 7 11 5 19 20 9 14 15 9 14 15 9 14 15 16 17 18 16 17 18 16 17 18 3 19 20 3 19 20 3 19 20 2 11 2 11 12 21 12 21 13 22 13 22 13 23 13 23 12 24 12 24 11 24 11 11.6741 128.6943 -104.5868 -7.5682 173.9766 -11.6401 -128.4582 104.6127 7.483 -174.0698 -66.8894 174.0612 56.5671 -59.7827 178.4848 62.4331 54.694 -67.0385 176.9098 177.5811 55.8486 -60.2031 56.5779 176.3969 -63.2806 -57.4707 62.3482 -177.3293 179.3532 -60.8279 59.4946 -178.7678 -63.1871 57.2669 -57.203 58.3778 178.8317 60.4423 176.0231 -63.523 0.0675 -178.4803 178.624 0.0763 178.4022 -1.5009 0.1064 -179.7967 -178.495 1.3904 -0.2082 179.6773 -0.1505 179.7973 179.7521 -0.3001 0.1618 -179.7913 -179.7228 0.324 0.0166 179.9695 -179.9308 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10519999999997 AuxInfo=1/0/N:6,12,13,10,11,5,9,7,8,4,3,1,2/E:(2,3)(4,5)(8,9)(12,13)/CRV:2.3,3.3,4.3,5.3,8.3,9.3/rA:25OOOCCCC3C3CC3C3C3C3HHHHHHHHHHHH/rB:;;s1s2;s4;s4;s1;s2s7;s3s5;s7;s8;s10;s11s12;s5;s5;s6;s6;s6;s9;s9;s10;s11;s12;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.367700 0.000000 4.274583 4.186424 0.000000 1.483067 1.481000 3.785977 0.000000 2.434289 2.446494 2.428322 1.518936 0.000000 2.424638 2.420136 4.996392 1.508730 2.572377 0.000000 1.385013 2.302430 4.858311 2.308021 3.362817 3.304335 0.000000 2.301488 1.385422 4.810964 2.306893 3.367600 3.302476 1.427625 0.000000 2.993169 2.853630 1.430221 2.539820 1.534278 3.917478 3.467784 3.395225 0.000000 2.483741 3.607418 5.827878 3.659244 4.620320 4.551326 1.376972 2.453834 4.517011 0.000000 3.606653 2.483467 5.747179 3.657730 4.627031 4.548752 2.454004 1.376951 4.403451 2.889902 0.000000 3.702829 4.124077 6.614768 4.614794 5.596832 5.513399 2.367642 2.755353 5.302156 1.415195 2.454568 0.000000 4.123682 3.702829 6.580621 4.614219 5.599482 5.512401 2.755534 2.367527 5.255902 2.454604 1.415168 1.391830 0.000000 3.404465 2.801644 2.658469 2.167774 1.111466 2.780059 4.268244 3.994814 2.167386 5.587513 5.161721 6.468151 6.295429 0.000000 2.647892 3.403642 2.682030 2.155666 1.109305 2.871689 3.842311 4.185353 2.180681 4.972766 5.504492 6.123039 6.338334 1.770138 0.000000 2.621963 2.697362 5.904372 2.163346 3.512673 1.101300 3.188836 3.226896 4.702185 4.266576 4.324487 5.132774 5.156106 3.817825 3.829631 0.000000 3.393615 2.657566 5.211451 2.166518 2.910079 1.098840 4.138678 3.800560 4.259421 5.440024 4.915419 6.262067 6.049577 2.684653 3.356364 1.767062 0.000000 2.755166 3.396974 5.193572 2.171738 2.831854 1.097463 3.905380 4.199263 4.291554 5.046323 5.503460 6.172158 6.357556 3.064107 2.694632 1.767290 1.781757 0.000000 3.505986 2.590418 1.999354 2.868077 2.199202 4.233059 3.634178 3.136175 1.108739 4.687842 3.891767 5.202444 4.876012 2.505907 3.110646 4.928641 4.399999 4.830739 0.000000 2.672484 3.164478 2.085262 2.805414 2.197556 4.264517 2.985929 3.262064 1.104702 3.787023 4.222462 4.620761 4.799027 3.102516 2.572099 4.888272 4.830639 4.589176 1.813419 0.000000 2.817109 4.463145 6.218618 4.211563 5.067187 5.007076 2.161178 3.448852 5.013075 1.085253 3.975149 2.189976 3.440821 6.107204 5.195536 4.728315 5.998832 5.292233 5.374376 4.168019 0.000000 4.462210 2.816181 6.085080 4.209093 5.077522 5.002968 3.449095 2.161212 4.832389 3.975368 1.085471 3.441120 2.190328 5.410988 6.061759 4.819732 5.145152 6.037582 4.113260 4.845115 5.060611 0.000000 4.617186 5.212830 7.495200 5.645420 6.595689 6.509715 3.354746 3.844862 6.239033 2.157099 3.434802 1.089640 2.151382 7.505625 7.050576 6.074967 7.297837 7.106407 6.171641 5.463705 2.503091 4.333554 0.000000 5.212462 4.616994 7.441507 5.644590 6.599642 6.508257 3.845088 3.354655 6.169034 3.434923 2.157049 2.151490 1.089683 7.240000 7.380788 6.110046 6.972208 7.391093 5.678357 5.730105 4.333318 2.503406 2.472511 0.000000 4.381158 4.760446 0.976803 4.086321 2.691036 5.209303 5.133174 5.332150 1.998169 6.024410 6.364039 6.951731 7.095931 3.045371 2.530009 6.135047 5.533103 5.209773 2.841436 2.338926 6.250859 6.814200 7.778493 8.006360 0.000000 1.3138138 0.5583910 0.5007940 -9.96454 -9.94202 -9.90888 -9.90847 -9.90813 -9.90323 -9.90284 -9.89889 -1.04177 -0.95411 -0.93931 -0.79283 -0.74102 -0.68938 -0.67854 -0.65562 -0.58975 -0.56766 -0.56267 -0.55126 -0.48406 -0.46602 -0.45972 -0.44433 -0.43044 -0.40617 -0.40246 -0.39590 -0.36857 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7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80444 -18.80440 -18.75609 -10.02852 -9.96481 -9.96454 -9.94202 -9.90888 -9.90847 -9.90813 -9.90323 -9.90284 -9.89889 -1.04177 -0.95411 -0.93931 -0.79283 -0.74102 -0.68938 -0.67854 -0.65562 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44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|24 H 1S|2S|25 H 1S|2S 1.13234 0.85929 0.94568 0.92237 1.02428 1.28385 1.12667 0.21812 0.42108 0.33305 1.13234 0.85929 0.94530 0.92558 1.02482 1.28342 1.12695 0.21993 0.41885 0.33274 1.13229 0.85954 0.94455 0.88995 1.08711 1.26497 1.11023 0.32345 0.48894 0.32163 1.17467 0.81368 0.77455 0.44432 0.83654 0.94742 0.64328 -0.02652 0.05796 0.01770 1.17426 0.81414 0.72973 0.61247 0.87812 0.87367 0.93387 0.14645 0.06760 0.18830 1.17418 0.81426 0.72782 0.68085 0.94070 0.86223 0.94129 0.22796 0.11990 0.22136 1.17435 0.81396 0.77394 0.28013 0.82176 0.84789 0.91143 -0.02459 0.17289 0.04126 1.17435 0.81396 0.77436 0.27945 0.81902 0.85036 0.91142 -0.03406 0.16739 0.04070 1.17436 0.81424 0.74252 0.60948 0.78375 0.83337 0.98455 0.06107 0.08129 0.26497 1.17429 0.81414 0.74647 0.53135 0.88948 0.81369 0.94938 0.05375 0.22266 0.17733 1.17429 0.81414 0.74655 0.53320 0.88966 0.81262 0.95004 0.05331 0.22192 0.17705 1.17437 0.81418 0.75293 0.50814 0.90763 0.79506 0.92067 0.12452 0.23269 -0.01612 1.17437 0.81418 0.75300 0.50803 0.90741 0.79521 0.92068 0.12312 0.23410 -0.01635 0.50564 0.26478 0.50843 0.28428 0.50778 0.24875 0.50791 0.25603 0.50938 0.26121 0.51254 0.24496 0.51744 0.26971 0.51505 0.23047 0.51473 0.22973 0.51814 0.25215 0.51808 0.25188 0.49671 0.17013 0.0214 -1.3431 1.4551 1.9803 -71.5802 -79.7358 -74.1591 -7.9534 6.4120 3.6691 3.5781 -4.5775 0.9993 -7.9534 6.4120 3.6691 -28.3659 -22.2599 -3.0859 -7.8322 -5.7275 24.9818 -12.5331 9.1591 6.9238 15.1556 -1989.3977 -747.5249 -407.7068 -82.6660 105.3922 -28.4962 26.0759 8.1042 7.6452 -504.9927 -366.6222 -191.7516 59.2750 35.1575 4.5054 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10519999999997 AuxInfo=1/0/N:6,12,13,10,11,5,9,7,8,4,3,1,2/E:(2,3)(4,5)(8,9)(12,13)/CRV:2.3,3.3,4.3,5.3,8.3,9.3/rA:25OOOCCCC3C3CC3C3C3C3HHHHHHHHHHHH/rB:;;s1s2;s4;s4;s1;s2s7;s3s5;s7;s8;s10;s11s12;s5;s5;s6;s6;s6;s9;s9;s10;s11;s12;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.406695 0.000000 4.350034 4.305690 0.000000 1.515631 1.512513 3.863674 0.000000 2.477924 2.479965 2.486893 1.529521 0.000000 2.470983 2.468639 5.071641 1.525983 2.585550 0.000000 1.414654 2.324321 5.122196 2.341401 3.488879 3.265313 0.000000 2.324084 1.414402 5.099316 2.339982 3.489195 3.264459 1.413152 0.000000 3.000119 2.953965 1.472119 2.573382 1.541600 3.958178 3.670664 3.647793 0.000000 2.522390 3.649513 6.180457 3.710408 4.788893 4.501100 1.397516 2.457291 4.784940 0.000000 3.649448 2.521550 6.140590 3.708505 4.788873 4.500235 2.457491 1.397465 4.748093 2.891260 0.000000 3.760522 4.188296 7.066934 4.686470 5.803830 5.458651 2.403214 2.788051 5.665654 1.423565 2.473028 0.000000 4.188548 3.759801 7.049768 4.685671 5.803725 5.458287 2.788212 2.402988 5.650334 2.473026 1.423482 1.414416 0.000000 3.434815 2.764835 2.710576 2.155701 1.105581 2.800471 4.329619 4.037677 2.170193 5.690617 5.232652 6.595070 6.406758 0.000000 2.704447 3.427181 2.753493 2.141970 1.108294 2.815659 3.982952 4.296759 2.185889 5.168473 5.659000 6.348468 6.549819 1.784951 0.000000 2.684373 2.689992 5.980482 2.168106 3.523595 1.103123 3.086966 3.090326 4.740045 4.141042 4.146942 4.967856 4.970283 3.807576 3.805419 0.000000 3.437711 2.730902 5.227608 2.168676 2.857875 1.103338 4.133086 3.810969 4.272782 5.427973 4.922522 6.256994 6.049002 2.625179 3.207328 1.793024 0.000000 2.742158 3.436410 5.248298 2.170193 2.849545 1.103478 3.822341 4.138858 4.293164 4.936887 5.434349 6.062407 6.267098 3.151671 2.630608 1.792860 1.797039 0.000000 3.434798 2.641748 2.048092 2.859994 2.182707 4.270491 3.727571 3.325539 1.100321 4.838842 4.195708 5.467502 5.200923 2.498279 3.098315 4.935383 4.453845 4.839444 0.000000 2.639842 3.281935 2.139532 2.818505 2.189300 4.267616 3.232564 3.560363 1.108034 4.119196 4.638390 5.072386 5.286964 3.094375 2.554190 4.906794 4.820422 4.515231 1.797433 0.000000 2.833708 4.499802 6.526804 4.248573 5.213307 4.953694 2.176332 3.451268 5.222670 1.093224 3.984434 2.205514 3.470729 6.205245 5.379297 4.629343 5.975315 5.165774 5.465401 4.417161 0.000000 4.499076 2.831972 6.459415 4.245054 5.212483 4.951929 3.451136 2.175920 5.162358 3.984358 1.093155 3.470902 2.205778 5.450775 6.185071 4.638444 5.149016 5.978401 4.433703 5.242865 5.077492 0.000000 4.679379 5.282325 7.980291 5.721994 6.815936 6.451217 3.398221 3.882841 6.618275 2.177435 3.458761 1.094871 2.175287 7.647573 7.296517 5.908433 7.287669 6.985448 6.448138 5.932079 2.533108 4.370581 0.000000 5.282547 4.678464 7.953258 5.720830 6.815709 6.450743 3.882993 3.397969 6.594955 3.458786 2.177269 2.175293 1.094861 7.359378 7.604268 5.912163 6.970709 7.297576 6.045972 6.254061 4.370347 2.533479 2.497961 0.000000 4.462427 4.869367 0.990619 4.141244 2.723990 5.234157 5.417630 5.618875 2.024673 6.415470 6.759397 7.439353 7.586735 3.072787 2.576767 6.180934 5.476180 5.202755 2.879175 2.388218 6.606777 7.182881 8.309806 8.541733 0.000000 1.3891075 0.5060863 0.4687666 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= 152 152 152 152 152 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 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= 5253 NPrTT= 26874 LenC2= 4956 LenP2D= 17150. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 7.53D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 151 151 151 151 151 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -612.870114814239 -612.920526140357 -0.050411326118 -613.094918529959 -0.174392389601 -613.113473755186 -0.018555225227 -613.128666146549 -0.015192391363 -613.130135509046 -0.001469362498 -613.130167720626 -0.000032211580 -613.130172289824 -0.000004569198 -613.130166918587 0.000005371237 -613.130166986197 -0.000000067610 -613.130167078289 -0.000000092093 -613.130167171089 -0.000000092799 -613.130167175732 -0.000000004643 -613.130167175881 -0.000000000149 -613.130167175895 -0.000000000014 -613.130167175896 -0.000000000001 -613.130167176 16 6.107777903344e+02 -3.057006386285e+03 1.020687809243e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 402653184 MDV= 331333509 LenX= 331333509 LenY= 331309352 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.43065968e-03 -5.28417918e-01 5.72476907e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.006915285 -0.000998639 0.017669842 0.007176301 -0.001725679 -0.016832673 0.019121976 0.016978487 -0.009063919 0.011567289 -0.008020336 0.001215860 0.006977918 -0.002148380 -0.003839953 0.000679231 -0.013263585 -0.001009848 -0.002453721 0.000715088 -0.018581012 -0.002594933 0.000328913 0.018358870 -0.008466690 -0.001469732 -0.006464299 -0.005175129 0.001600409 0.004945351 -0.004979351 0.001884488 -0.005137632 -0.007908889 0.002788931 0.011987316 -0.007745025 0.003087746 -0.012002547 -0.003866441 0.001248534 0.000695399 -0.003200044 -0.000296236 0.000853254 -0.003127695 0.001802064 0.000157802 0.002768066 0.001750616 -0.002790867 0.003347460 0.001254304 0.003417544 -0.002575106 -0.004679666 0.005850232 -0.005494544 -0.002483814 0.000172162 0.000551907 -0.000304852 0.005153558 0.000661875 -0.000124182 -0.004941571 -0.003469379 0.001269720 0.001200359 -0.003411745 0.001283502 -0.001183517 0.004701384 -0.000477699 0.010170290 0.019121976 0.006945542 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -613.136587926386 -613.136648954013 -0.000061027626 -613.136646990158 0.000001963854 -613.136649933724 -0.000002943566 -613.136725350682 -0.000075416958 -613.136725528046 -0.000000177365 -613.136725520732 0.000000007315 -613.136725627190 -0.000000106458 -613.136725633597 -0.000000006408 -613.136725633815 -0.000000000218 -613.136725633836 -0.000000000020 -613.136725633838 -0.000000000002 -613.136725634 12 6.102011753529e+02 -3.030102114286e+03 1.007646516647e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181536. IVT= 91596 IEndB= 91596 NGot= 402653184 MDV= 331333509 LenX= 331333509 LenY= 331309352 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.804904 -18.804575 -18.759069 -10.031065 -9.967298 -9.966990 -9.942673 -9.914558 -9.914203 -9.912577 -9.909746 -9.909435 -9.903719 -1.021093 -0.938711 -0.924451 -0.787845 -0.737679 -0.684995 -0.675631 -0.657860 -0.586093 -0.561739 -0.559558 -0.544397 -0.479272 -0.457454 -0.455418 -0.438518 -0.426880 -0.405105 -0.400306 -0.392710 -0.371464 -0.365481 -0.354762 -0.350429 -0.340088 -0.333924 -0.326856 -0.316472 -0.306677 -0.303277 -0.280198 -0.271945 -0.221248 -0.218855 -0.184348 -0.038463 -0.028660 0.032791 0.039723 0.047271 0.065607 0.091664 0.101733 0.103406 0.130421 0.131786 0.137722 0.141178 0.148164 0.150479 0.154867 0.160809 0.165924 0.173013 0.178523 0.184586 0.216092 0.218646 0.220508 0.233491 0.237268 0.247348 0.268660 0.273236 0.278311 0.301094 0.310263 0.331964 0.334677 0.344653 0.354493 0.355515 0.359540 0.373773 0.378306 0.381613 0.386475 0.404920 0.415824 0.419572 0.428360 0.444006 0.445666 0.451397 0.493187 0.500659 0.511136 0.550701 0.560805 0.600559 0.617851 0.621346 0.632536 0.639416 0.672729 0.697849 0.781147 0.806045 0.814740 0.834053 0.837630 0.853739 0.887862 0.907056 0.922534 0.924716 0.964399 0.974595 0.987891 1.011039 1.031691 1.042971 1.081473 1.082819 1.119847 1.123109 1.133563 1.156036 1.169194 1.191499 1.212939 1.255072 1.293361 1.356221 1.450700 1.635613 1.768616 1.836897 22.272940 22.443373 22.519533 22.559065 22.560205 22.616853 22.618299 22.638102 22.662619 22.762857 41.482513 41.562688 41.581581 29.115976 29.115908 29.119081 15.961604 15.954415 15.953912 15.959694 15.955185 15.955282 15.955287 15.956647 15.956775 15.954817 2.281321 2.802212 2.544524 1.557123 1.577252 1.689892 1.552837 1.735374 1.623123 1.586404 1.714604 1.647688 1.602747 1.366451 1.462569 1.304223 1.345978 1.286324 1.258077 1.479369 1.191559 1.710842 1.196406 1.310314 1.434942 1.360588 1.484189 2.218818 1.704301 2.139625 1.532702 1.873180 1.635590 2.030406 1.944449 1.511390 1.638152 1.910677 1.884140 2.302342 2.037601 1.220302 1.589358 1.864027 1.194954 1.172388 1.515826 1.437658 1.342651 1.284919 1.497113 1.546315 1.725135 0.962408 1.174010 2.030658 1.434387 1.439130 1.136929 1.696077 1.319428 1.214621 1.299245 1.833990 1.444170 1.478448 1.660318 1.992649 1.357122 2.195728 1.649745 1.588800 1.653655 1.710250 1.933037 2.084413 1.869561 1.605179 2.075346 1.722947 2.632386 2.143713 1.864825 2.113617 1.927695 1.850006 1.563420 1.915242 2.098953 2.525868 1.828629 2.769892 2.483408 2.229400 2.447284 2.985402 2.614969 2.589026 2.648685 2.875566 2.800470 2.834787 2.950830 2.931774 2.932065 2.936347 2.884589 2.829252 2.846171 2.806843 2.888655 2.764975 2.682472 2.699821 2.759602 2.786764 2.816409 2.845261 2.960689 2.576258 2.631683 2.933387 2.689144 2.998548 2.885799 4.736257 5.543777 5.494817 57.407419 57.415207 57.406773 57.404246 57.404334 57.394561 57.386512 57.382749 57.396839 57.382770 105.851222 105.837832 105.842174 6.102011753529D+02 PT936.500S 2017-12-20T02:05:33.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O C C C C C C C C C C H H H H H H H H H H H H -0.266732 -0.269212 -0.422654 0.316387 -0.418611 -0.710552 0.186989 0.203051 -0.349594 -0.372541 -0.372777 -0.214071 -0.213757 0.229576 0.207289 0.243468 0.236055 0.229410 0.242504 0.212853 0.254484 0.255540 0.229703 0.230039 0.333153 0.00000 -9.96699 -9.94267 -9.91456 -9.91420 -9.91258 -9.90975 -9.90944 -9.90372 -1.02109 -0.93871 -0.92445 -0.78784 -0.73768 -0.68500 -0.67563 -0.65786 -0.58609 -0.56174 -0.55956 -0.54440 -0.47927 -0.45745 -0.45542 -0.43852 -0.42688 -0.40510 -0.40031 -0.39271 -0.37146 -0.36548 -0.35476 -0.35043 -0.34009 -0.33392 -0.32686 -0.31647 -0.30668 -0.30328 -0.28020 -0.27194 -0.22125 -0.21885 -0.18435 -0.03846 -0.02866 0.03279 0.03972 0.04727 0.06561 0.09166 0.10173 0.10341 0.13042 0.13179 0.13772 0.14118 0.14816 0.15048 0.15487 0.16081 0.16592 0.17301 0.17852 0.18459 0.21609 0.21865 0.22051 0.23349 0.23727 0.24735 0.26866 0.27324 0.27831 0.30109 0.31026 0.33196 0.33468 0.34465 0.35449 0.35551 0.35954 0.37377 0.37831 0.38161 0.38648 0.40492 0.41582 0.41957 0.42836 0.44401 0.44567 0.45140 0.49319 0.50066 0.51114 0.55070 0.56081 0.60056 0.61785 0.62135 0.63254 0.63942 0.67273 0.69785 0.78115 0.80605 0.81474 0.83405 0.83763 0.85374 0.88786 0.90706 0.92253 0.92472 0.96440 0.97459 0.98789 1.01104 1.03169 1.04297 1.08147 1.08282 1.11985 1.12311 1.13356 1.15604 1.16919 1.19150 1.21294 1.25507 1.29336 1.35622 1.45070 1.63561 1.76862 1.83690 22.27294 22.44337 22.51953 22.55907 22.56020 22.61685 22.61830 22.63810 22.66262 22.76286 41.48251 41.56269 41.58158 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80490 -18.80457 -18.75907 -10.03107 -9.96730 -9.96699 -9.94267 -9.91456 -9.91420 -9.91258 -9.90975 -9.90944 -9.90372 -1.02109 -0.93871 -0.92445 -0.78784 -0.73768 -0.68500 -0.67563 -0.65786 -0.58609 -0.56174 -0.55956 -0.54440 -0.47927 -0.45745 -0.45542 -0.43852 -0.42688 -0.40510 -0.40031 -0.39271 -0.37146 -0.36548 -0.35476 -0.35043 -0.34009 -0.33392 -0.32686 -0.31647 -0.30668 -0.30328 -0.28020 -0.27194 -0.22125 -0.21885 -0.18435 -0.03846 -0.02866 0.03279 0.03972 0.04727 0.06561 0.09166 0.10173 0.10341 0.13042 0.13179 0.13772 0.14118 0.14816 0.15048 0.15487 0.16081 0.16592 0.17301 0.17852 0.18459 0.21609 0.21865 0.22051 0.23349 0.23727 0.24735 0.26866 0.27324 0.27831 0.30109 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|24 H 1S|2S|25 H 1S|2S 1.13242 0.85923 0.94964 0.93482 0.99876 1.28954 1.11456 0.22654 0.43604 0.34510 1.13242 0.85923 0.94962 0.93592 0.99875 1.29054 1.11430 0.22560 0.43550 0.34254 1.13238 0.85947 0.94881 0.90659 1.03966 1.27065 1.11997 0.30558 0.50817 0.34296 1.17476 0.81366 0.77283 0.47873 0.83148 0.92639 0.63164 -0.01053 0.05211 0.03072 1.17427 0.81415 0.72927 0.61814 0.86949 0.87564 0.93689 0.14352 0.06599 0.18376 1.17421 0.81427 0.72781 0.68403 0.93983 0.85259 0.93728 0.22514 0.11264 0.21133 1.17439 0.81398 0.77207 0.30332 0.80794 0.84837 0.90666 -0.04037 0.19091 0.02307 1.17439 0.81397 0.77235 0.30327 0.80765 0.84796 0.90725 -0.04404 0.18968 0.02355 1.17440 0.81424 0.74155 0.61678 0.75939 0.83916 0.98584 0.06275 0.08851 0.25669 1.17433 0.81415 0.74732 0.54290 0.88583 0.80155 0.94425 0.04200 0.23602 0.17080 1.17433 0.81415 0.74743 0.54376 0.88577 0.80094 0.94488 0.04189 0.23489 0.17033 1.17440 0.81420 0.75329 0.51976 0.91095 0.78182 0.91196 0.11457 0.24358 -0.00970 1.17440 0.81420 0.75335 0.51982 0.91109 0.78146 0.91212 0.11444 0.24314 -0.00949 0.50739 0.26175 0.50913 0.28858 0.50700 0.25073 0.50633 0.26236 0.50660 0.26600 0.51513 0.24104 0.51402 0.27232 0.51159 0.23947 0.51141 0.23842 0.51531 0.25611 0.51528 0.25588 0.49140 0.17681 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O C C C C C C C C C C H H H H H H H H H H H H -0.286655 -0.284412 -0.434258 0.298214 -0.411120 -0.679130 0.199664 0.203963 -0.339311 -0.359146 -0.358379 -0.214842 -0.214524 0.230865 0.202296 0.242274 0.231311 0.227393 0.243825 0.213663 0.248943 0.250170 0.228574 0.228832 0.331790 0.00000 -1.03942178e-01 -6.90495140e-01 5.68468208e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2642 -1.7551 1.4449 2.2886 -70.6329 -80.7901 -74.4424 -8.7192 6.8339 3.3149 4.6556 -5.5017 0.8460 -8.7192 6.8339 3.3149 -33.0682 -26.6223 -1.9042 -9.9482 -12.2848 28.7284 -13.1997 5.9121 6.1456 14.4873 -2162.5880 -712.7403 -412.1987 -137.5207 127.0740 -81.3188 17.2798 4.8205 4.1791 -561.1545 -399.0798 -185.2871 63.2473 30.4823 -10.6378 0 -613.1367256 5.65E-9 6.451E-5 3.4613405,-4.0903431,0.6290026,-6.4825439,5.0808183,2.4645245 C01 [X(C10H12O3)] -0.1039422 -0.6904951 0.5684682 @ 0.000031588 -0.000034714 -0.000018465 0.000068808 -0.000023377 0.000027730 -0.000131837 -0.000101812 -0.000018924 -0.000172398 0.000144175 -0.000005886 0.000048428 -0.000071714 0.000005354 0.000029407 -0.000134042 0.000001726 -0.000027086 0.000021906 0.000100463 -0.000059242 0.000023039 -0.000102302 0.000194540 0.000143941 -0.000053185 0.000149840 -0.000052775 0.000005374 0.000151914 -0.000057018 -0.000000089 -0.000090826 0.000019000 -0.000108806 -0.000092292 0.000024817 0.000109399 -0.000030667 0.000015902 -0.000017333 -0.000005296 -0.000008562 0.000009397 0.000007788 0.000027958 -0.000007599 0.000024224 0.000021877 -0.000003567 0.000009455 0.000032126 0.000019721 -0.000056476 -0.000000779 -0.000001545 -0.000028804 -0.000017604 0.000014570 -0.000031664 0.000009414 0.000014842 -0.000034631 0.000008112 -0.000013735 0.000013626 -0.000007820 0.000036581 0.000013585 -0.000008187 -0.000034429 0.000018014 0.000026137 0.000040707 168.10519999999997 AuxInfo=1/0/N:6,12,13,10,11,5,9,7,8,4,3,1,2/E:(2,3)(4,5)(8,9)(12,13)/CRV:2.3,3.3,4.3,5.3,8.3,9.3/rA:25OOOCCCC3C3CC3C3C3C3HHHHHHHHHHHH/rB:;;s1s2;s4;s4;s1;s2s7;s3s5;s7;s8;s10;s11s12;s5;s5;s6;s6;s6;s9;s9;s10;s11;s12;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000232591 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H12O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 168.10519999999997 0 1 AuxInfo=1/0/N:6,12,13,10,11,5,9,7,8,4,3,1,2/E:(2,3)(4,5)(8,9)(12,13)/CRV:2.3,3.3,4.3,5.3,8.3,9.3/rA:25OOOCCCC3C3CC3C3C3C3HHHHHHHHHHHH/rB:;;s1s2;s4;s4;s1;s2s7;s3s5;s7;s8;s10;s11s12;s5;s5;s6;s6;s6;s9;s9;s10;s11;s12;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18881.inp" -scrdir="/scratch/" chk=000232591-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 000232591 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 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 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| 0.000320 0.000090 0.085055 0.033967 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.432355e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 799.1176856621 154 360 154 48 48 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10519999999997 AuxInfo=1/0/N:6,12,13,10,11,5,9,7,8,4,3,1,2/E:(2,3)(4,5)(8,9)(12,13)/CRV:2.3,3.3,4.3,5.3,8.3,9.3/rA:25OOOCCCC3C3CC3C3C3C3HHHHHHHHHHHH/rB:;;s1s2;s4;s4;s1;s2s7;s3s5;s7;s8;s10;s11s12;s5;s5;s6;s6;s6;s9;s9;s10;s11;s12;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.406696 0.000000 4.350034 4.305690 0.000000 1.515631 1.512513 3.863673 0.000000 2.477923 2.479965 2.486892 1.529520 0.000000 2.470983 2.468639 5.071641 1.525984 2.585550 0.000000 1.414655 2.324321 5.122196 2.341402 3.488879 3.265314 0.000000 2.324084 1.414402 5.099315 2.339982 3.489195 3.264459 1.413153 0.000000 3.000118 2.953965 1.472119 2.573382 1.541599 3.958178 3.670664 3.647793 0.000000 2.522391 3.649514 6.180457 3.710409 4.788893 4.501101 1.397516 2.457291 4.784940 0.000000 3.649448 2.521550 6.140590 3.708505 4.788873 4.500235 2.457490 1.397465 4.748093 2.891260 0.000000 3.760523 4.188297 7.066934 4.686471 5.803830 5.458652 2.403213 2.788052 5.665654 1.423566 2.473028 0.000000 4.188548 3.759801 7.049768 4.685671 5.803724 5.458287 2.788211 2.402988 5.650334 2.473025 1.423482 1.414415 0.000000 3.434815 2.764835 2.710575 2.155701 1.105581 2.800471 4.329619 4.037677 2.170193 5.690617 5.232652 6.595070 6.406757 0.000000 2.704446 3.427180 2.753493 2.141969 1.108293 2.815659 3.982953 4.296759 2.185889 5.168472 5.658999 6.348468 6.549818 1.784951 0.000000 2.684373 2.689992 5.980482 2.168107 3.523595 1.103123 3.086966 3.090326 4.740045 4.141042 4.146942 4.967856 4.970283 3.807576 3.805419 0.000000 3.437710 2.730901 5.227607 2.168675 2.857875 1.103338 4.133086 3.810969 4.272782 5.427972 4.922522 6.256994 6.049002 2.625179 3.207328 1.793024 0.000000 2.742158 3.436410 5.248298 2.170193 2.849545 1.103477 3.822341 4.138858 4.293164 4.936887 5.434348 6.062407 6.267097 3.151671 2.630608 1.792859 1.797038 0.000000 3.434798 2.641748 2.048091 2.859994 2.182707 4.270491 3.727572 3.325539 1.100321 4.838842 4.195708 5.467502 5.200923 2.498279 3.098315 4.935384 4.453845 4.839444 0.000000 2.639842 3.281936 2.139533 2.818505 2.189299 4.267617 3.232564 3.560363 1.108034 4.119196 4.638390 5.072386 5.286963 3.094375 2.554190 4.906794 4.820422 4.515232 1.797433 0.000000 2.833708 4.499802 6.526804 4.248573 5.213306 4.953694 2.176331 3.451268 5.222670 1.093224 3.984434 2.205515 3.470729 6.205244 5.379296 4.629342 5.975314 5.165773 5.465401 4.417161 0.000000 4.499076 2.831973 6.459415 4.245054 5.212484 4.951930 3.451135 2.175920 5.162359 3.984358 1.093156 3.470902 2.205778 5.450775 6.185071 4.638444 5.149016 5.978400 4.433704 5.242865 5.077492 0.000000 4.679379 5.282326 7.980290 5.721994 6.815936 6.451217 3.398220 3.882842 6.618274 2.177434 3.458760 1.094871 2.175287 7.647573 7.296516 5.908433 7.287668 6.985447 6.448138 5.932079 2.533108 4.370581 0.000000 5.282547 4.678464 7.953257 5.720830 6.815709 6.450743 3.882993 3.397969 6.594954 3.458786 2.177268 2.175293 1.094861 7.359377 7.604267 5.912163 6.970709 7.297575 6.045972 6.254060 4.370347 2.533479 2.497961 0.000000 4.462427 4.869367 0.990619 4.141243 2.723990 5.234157 5.417630 5.618875 2.024673 6.415470 6.759397 7.439353 7.586735 3.072786 2.576767 6.180934 5.476180 5.202755 2.879174 2.388218 6.606777 7.182881 8.309806 8.541732 0.000000 C10H12O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10519999999997 AuxInfo=1/0/N:6,12,13,10,11,5,9,7,8,4,3,1,2/E:(2,3)(4,5)(8,9)(12,13)/CRV:2.3,3.3,4.3,5.3,8.3,9.3/rA:25OOOCCCC3C3CC3C3C3C3HHHHHHHHHHHH/rB:;;s1s2;s4;s4;s1;s2s7;s3s5;s7;s8;s10;s11s12;s5;s5;s6;s6;s6;s9;s9;s10;s11;s12;s13;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.3891074 0.5060863 0.4687666 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= 5253 NPrTT= 26874 LenC2= 4956 LenP2D= 17150. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 7.53D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 151 151 151 151 151 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -612.891399233088 -612.935386028669 -0.043986795581 -613.104013670161 -0.168627641493 -613.123271956878 -0.019258286716 -613.135140613605 -0.011868656727 -613.136726729278 -0.001586115673 -613.136764231522 -0.000037502244 -613.136768468598 -0.000004237076 -613.136712032568 0.000056436030 -613.136712074972 -0.000000042405 -613.136712261539 -0.000000186567 -613.136712360366 -0.000000098827 -613.136712366078 -0.000000005712 -613.136712366232 -0.000000000154 -613.136712366274 -0.000000000041 -613.136712366277 -0.000000000004 -613.136712366 16 6.102012295200e+02 -3.030102093776e+03 1.007646466227e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181792. IVT= 91852 IEndB= 91852 NGot= 402653184 MDV= 331333253 LenX= 331333253 LenY= 331309096 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652776 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73097385. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 6.52D-15 1.28D-09 XBig12= 2.49D+02 1.03D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 6.52D-15 1.28D-09 XBig12= 7.29D+01 1.98D+00. 75 vectors produced by pass 2 Test12= 6.52D-15 1.28D-09 XBig12= 4.22D-01 9.22D-02. 75 vectors produced by pass 3 Test12= 6.52D-15 1.28D-09 XBig12= 1.30D-04 1.30D-03. 47 vectors produced by pass 4 Test12= 6.52D-15 1.28D-09 XBig12= 1.33D-08 1.70D-05. 3 vectors produced by pass 5 Test12= 6.52D-15 1.28D-09 XBig12= 2.45D-12 1.72D-07. 2 vectors produced by pass 6 Test12= 6.52D-15 1.28D-09 XBig12= 7.10D-16 2.95D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 352 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 150.342 -21.279 84.858 -1.362 0.621 106.720 257.464 -49.123 125.706 -1.215 2.893 229.719 (Enter /mnt/data/applications/G09/g09/l716.exe) PT971.500S 2017-12-20T02:09:46.000+01:00 -18.80489 -18.80457 -18.75906 -10.03106 -9.96731 -9.96700 -9.94268 -9.91456 -9.91421 -9.91258 -9.90975 -9.90944 -9.90371 -1.02109 -0.93871 -0.92445 -0.78785 -0.73768 -0.68500 -0.67563 -0.65786 -0.58609 -0.56174 -0.55956 -0.54440 -0.47927 -0.45746 -0.45542 -0.43852 -0.42688 -0.40511 -0.40031 -0.39271 -0.37146 -0.36548 -0.35476 -0.35043 -0.34009 -0.33393 -0.32686 -0.31647 -0.30668 -0.30328 -0.28020 -0.27195 -0.22125 -0.21885 -0.18435 -0.03847 -0.02867 0.03279 0.03972 0.04728 0.06561 0.09167 0.10174 0.10340 0.13042 0.13179 0.13773 0.14118 0.14816 0.15047 0.15487 0.16082 0.16592 0.17299 0.17853 0.18458 0.21608 0.21863 0.22051 0.23349 0.23727 0.24734 0.26866 0.27323 0.27835 0.30108 0.31033 0.33198 0.33466 0.34465 0.35449 0.35549 0.35954 0.37378 0.37832 0.38161 0.38647 0.40487 0.41580 0.41956 0.42837 0.44403 0.44567 0.45133 0.49318 0.50064 0.51105 0.55065 0.56083 0.60055 0.61785 0.62134 0.63252 0.63944 0.67274 0.69784 0.78114 0.80604 0.81474 0.83406 0.83762 0.85373 0.88785 0.90705 0.92254 0.92472 0.96440 0.97459 0.98789 1.01103 1.03171 1.04297 1.08146 1.08284 1.11984 1.12311 1.13358 1.15602 1.16920 1.19150 1.21294 1.25503 1.29336 1.35625 1.45069 1.63562 1.76861 1.83691 22.27293 22.44338 22.51953 22.55906 22.56020 22.61685 22.61831 22.63810 22.66261 22.76285 41.48252 41.56270 41.58159 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O C C C C C C C C C C H H H H H H H H H H H H -0.286677 -0.284446 -0.434249 0.298602 -0.411207 -0.679318 0.199430 0.203857 -0.339353 -0.358992 -0.358280 -0.214836 -0.214495 0.230861 0.202303 0.242310 0.231321 0.227400 0.243839 0.213659 0.248933 0.250165 0.228571 0.228822 0.331783 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O C C C C C C C C C C -0.286677 -0.284446 -0.102466 0.298602 0.021957 0.021712 0.199430 0.203857 0.118145 -0.110060 -0.108114 0.013735 0.014326 0.00000 1.49289111e-01 6.90905725e-01 5.57462715e-01 1.50341944e+02 -2.12789431e+01 8.48583557e+01 -1.36223811e+00 6.20848044e-01 1.06720345e+02 -10.9258 -7.8056 0.0008 0.0009 0.0010 9.5021 29.8011 62.2498 76.0905 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.1799 62.2375 76.0831 151.6853 165.8530 199.5734 249.2071 262.6660 307.5413 328.6530 333.0063 337.7133 415.6644 461.6205 513.2644 547.5946 549.2018 593.2276 646.7757 705.1731 727.8662 732.5581 744.4516 805.6064 808.3924 838.4631 844.5408 915.1219 929.5056 959.7552 961.5497 1004.0123 1007.8349 1045.4091 1052.6986 1092.1523 1125.9245 1138.9787 1162.7815 1195.5699 1225.6822 1242.3542 1272.1150 1284.6460 1302.1934 1348.0139 1382.5822 1386.4548 1409.6733 1441.4279 1444.0893 1458.9937 1460.8122 1465.1415 1484.8816 1604.5987 1625.3643 2994.0140 2996.9434 3001.0305 3061.8660 3104.9659 3106.6835 3110.2101 3140.4350 3158.2851 3175.1088 3182.5087 3559.4117 5.8738 1.9683 3.7745 4.1348 2.9986 1.0560 4.8103 3.2692 1.3472 3.9586 3.3212 3.5504 3.0419 3.1036 5.1456 4.9187 4.1695 7.4848 5.2378 4.8989 7.1399 3.9325 1.2293 5.9297 1.4507 4.7659 1.3369 1.3757 1.7984 1.2838 3.7231 1.4439 2.0270 2.2375 3.7992 1.5522 1.7645 2.4198 1.1011 2.1654 2.8825 3.0936 1.4230 1.2964 1.3313 1.3505 1.3463 1.2324 4.9597 1.0806 2.4596 1.0661 1.0478 3.4932 1.0810 7.8829 7.9279 1.0638 1.0592 1.0412 1.0977 1.1004 1.1000 1.0994 1.0859 1.0918 1.0951 1.0993 1.0663 0.0029 0.0045 0.0129 0.0561 0.0486 0.0248 0.1760 0.1329 0.0751 0.2519 0.2170 0.2386 0.3097 0.3897 0.7987 0.8690 0.7410 1.5519 1.2909 1.4353 2.2287 1.2434 0.4014 2.2674 0.5585 1.9741 0.5618 0.6788 0.9155 0.6967 2.0282 0.8575 1.2131 1.4407 2.4806 1.0909 1.3179 1.8495 0.8771 1.8236 2.5514 2.8133 1.3568 1.2606 1.3301 1.4458 1.5163 1.3957 5.8069 1.3229 3.0220 1.3371 1.3174 4.4181 1.4043 11.9582 12.3398 5.6182 5.6051 5.5250 6.0631 6.2503 6.2554 6.2660 6.3100 6.4164 6.5046 6.5598 7.9596 1.1784 6.3997 1.4217 2.8167 0.2959 0.4990 2.4834 12.1670 72.2832 4.2969 51.1259 18.2112 5.0822 0.0949 1.1430 9.4494 0.2151 0.0980 1.3149 2.7856 10.0110 8.9690 113.8869 82.9412 12.7908 7.4361 0.1522 6.7569 21.5315 0.0046 85.3209 3.4008 18.8061 0.4385 50.6265 35.6467 58.8085 67.0118 18.8096 13.0619 312.8974 27.8127 1.1332 23.9677 25.5394 5.8380 29.9189 19.4631 9.0823 5.8042 3.6087 2.0096 10.0001 196.9929 6.7326 1.4322 3.3500 14.8748 31.6057 24.1361 7.8131 14.3714 12.2037 22.4434 2.1231 18.3339 10.9365 6.0232 7.3195 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.02 0.18 0.00 0.02 0.19 -0.01 0.26 -0.14 0.00 -0.02 0.11 0.00 0.04 -0.01 0.00 -0.16 0.11 0.00 -0.03 0.04 0.00 -0.03 0.04 0.00 0.20 -0.01 0.01 -0.07 -0.07 0.00 -0.07 -0.07 0.00 -0.12 -0.20 0.00 -0.12 -0.20 0.00 0.01 -0.08 -0.01 0.01 -0.06 -0.01 -0.19 0.20 0.00 -0.19 0.06 0.00 -0.19 0.06 0.00 0.24 0.04 0.01 0.23 0.06 0.01 -0.07 -0.07 0.00 -0.07 -0.07 0.00 -0.15 -0.30 0.00 -0.15 -0.30 0.00 0.24 -0.18 0.00 -0.01 -0.01 -0.01 0.01 0.00 -0.01 0.00 0.00 0.16 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.23 -0.01 -0.01 0.01 0.01 0.00 0.01 -0.01 0.00 0.02 0.01 0.00 0.02 -0.10 0.14 0.13 0.11 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