Gaussian 09 GINC-KIMIK2132 CBGUSER 000066328 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 132.0731 0 1 AuxInfo=1/0/N:10,6,5,7,4,8,9,1,3,2/CRV:6.3,7.3,8.1,9.1/rA:20O1OO1CCCCC3C3CHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4s7;s2s3s4;s2;s4;s5;s5;s6;s6;s7;s7;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8938.inp" -scrdir="/scratch/" chk=000066328.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000066328 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 12 12 12 12 12 12 12 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 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 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 (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 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 10 10 10 8 9 10 9 5 8 9 11 6 12 13 7 14 15 8 16 17 18 19 20 1.2249 1.3634 1.4312 1.2236 1.5278 1.5109 1.4911 1.0959 1.5229 1.0977 1.0949 1.5223 1.0938 1.0971 1.5072 1.0938 1.0919 1.0932 1.0943 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 5 5 5 8 8 9 4 4 4 6 6 12 5 5 5 7 7 14 6 6 6 8 8 16 1 1 4 2 2 3 2 2 2 18 18 19 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 10 8 9 11 9 11 11 6 12 13 12 13 13 7 14 15 14 15 15 8 16 17 16 17 17 4 7 7 3 4 4 18 19 20 19 20 20 115.4396 101.5739 111.727 111.3888 114.7253 107.2693 109.8716 104.4418 111.2689 111.9428 110.0883 111.5814 107.553 104.5696 112.3517 109.8465 112.1291 110.0127 107.9144 101.9252 111.3951 111.9221 108.9363 111.3863 110.9286 124.3322 123.4869 112.1756 126.4166 109.5289 124.0544 108.116 110.2402 110.2456 108.7182 108.736 110.7173 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 9 9 9 8 8 8 9 9 9 11 11 11 5 5 9 9 11 11 5 5 8 8 11 11 4 4 4 12 12 12 13 13 13 5 5 5 14 14 14 15 15 15 6 6 16 16 17 17 2 2 2 2 2 4 4 4 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 10 10 10 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 3 4 18 19 20 6 12 13 6 12 13 6 12 13 1 7 1 7 1 7 2 3 2 3 2 3 7 14 15 7 14 15 7 14 15 8 16 17 8 16 17 8 16 17 1 4 1 4 1 4 -0.0015 179.9805 -179.9819 61.2997 -61.2388 31.6628 -87.0777 152.5428 154.4289 35.6883 -84.6912 -82.2691 158.9903 38.6108 166.7116 -12.4758 46.027 -133.1604 -76.3196 104.493 63.1182 -116.8993 178.0332 -1.9843 -61.0394 118.9432 -40.4755 -162.3258 77.5419 79.0643 -42.7859 -162.9182 -161.5956 76.5542 -43.5781 31.1983 -84.8397 150.3249 153.1946 37.1566 -87.6788 -86.7057 157.2563 32.4209 169.273 -11.5316 -72.9111 106.2844 49.7676 -131.0369 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 117 120 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 20 20 20 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= 3240 NPrTT= 16530 LenC2= 3112 LenP2D= 11210. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 2.41D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00137 0.00249 0.00582 0.01272 0.01570 0.02269 0.02429 0.03681 0.04528 0.04689 0.04843 0.04874 0.05157 0.05591 0.05993 0.06258 0.06875 0.07030 0.07161 0.08368 0.09667 0.10221 0.10777 0.10852 0.14021 0.15177 0.15965 0.16192 0.20106 0.21856 0.22169 0.24087 0.25166 0.26094 0.27579 0.28126 0.28851 0.30845 0.32050 0.33215 0.34007 0.34113 0.34152 0.34226 0.34329 0.34356 0.34381 0.34419 0.34602 0.34896 0.37953 0.48580 0.92149 0.93975 RFO step: Lambda=-1.98373752D-07. 1 2 3 0.00142282 0.00000112 0.00000000 0.00000151 0.00000129 0.00000129 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.35887 2.63066 2.80446 2.36771 2.92381 2.96378 2.86722 2.09239 2.93888 2.08941 2.08395 2.92010 2.08406 2.09054 2.89882 2.09641 2.08469 2.07599 2.08427 2.08352 2.01894 1.81778 1.99679 1.95374 1.94677 1.85303 1.89044 1.82510 1.89806 1.96106 1.92984 1.96655 1.88257 1.81525 1.95539 1.92523 1.96847 1.92213 1.87770 1.83562 1.93702 2.01587 1.87026 1.93300 1.86786 2.18654 2.20631 1.89031 2.15639 1.93261 2.19390 1.82790 1.92445 1.91913 1.94326 1.94012 1.90793 -0.05587 3.06139 3.13925 1.04697 -1.05809 0.51347 -1.54848 2.65189 2.64315 0.58120 -1.50161 -1.48110 2.74013 0.65732 2.96876 -0.17964 0.80637 -2.34204 -1.24943 1.88535 2.54733 -0.61924 -1.67831 1.43831 0.35483 -2.81174 -0.66226 -2.79349 1.39841 1.37790 -0.75334 -2.84462 -2.79710 1.35485 -0.73643 0.54284 -1.47398 2.67947 2.66540 0.64857 -1.48116 -1.51997 2.74640 0.61666 2.90859 -0.22610 -1.31220 1.83631 0.71932 -2.41536 0.00016 -0.00010 0.00008 0.00002 0.00010 -0.00005 0.00000 -0.00002 -0.00003 -0.00002 -0.00001 0.00004 0.00000 0.00003 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00002 -0.00005 -0.00002 0.00005 -0.00002 -0.00003 0.00001 0.00000 -0.00001 -0.00003 -0.00001 0.00001 0.00002 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00003 0.00003 0.00003 0.00001 -0.00004 -0.00002 -0.00001 -0.00004 0.00001 0.00002 0.00004 -0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00003 -0.00002 -0.00004 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00022 0.00008 0.00041 -0.00006 0.00071 -0.00030 -0.00017 -0.00004 -0.00001 -0.00009 -0.00006 0.00014 -0.00002 0.00007 -0.00014 -0.00002 -0.00002 0.00007 -0.00007 -0.00006 -0.00027 -0.00021 0.00043 -0.00050 -0.00032 -0.00003 0.00055 -0.00036 -0.00040 -0.00026 0.00017 0.00016 0.00063 0.00011 0.00015 -0.00028 0.00008 -0.00011 0.00004 -0.00008 0.00001 -0.00020 -0.00010 0.00000 0.00036 0.00002 -0.00026 0.00024 0.00022 0.00001 -0.00021 -0.00012 -0.00007 -0.00024 -0.00003 0.00003 0.00040 -0.00131 -0.00083 0.00032 0.00046 0.00017 0.00089 0.00107 0.00071 0.00060 0.00078 0.00041 0.00128 0.00146 0.00109 -0.00156 -0.00115 -0.00177 -0.00136 -0.00224 -0.00183 0.00080 0.00131 0.00060 0.00110 0.00071 0.00121 -0.00038 -0.00062 -0.00058 -0.00096 -0.00120 -0.00116 0.00008 -0.00016 -0.00012 -0.00026 -0.00011 -0.00044 0.00004 0.00019 -0.00014 0.00006 0.00021 -0.00012 0.00136 0.00094 0.00129 0.00087 0.00166 0.00124 0.00006 -0.00031 0.00000 0.00006 -0.00013 0.00000 0.00009 0.00001 -0.00013 0.00002 -0.00002 0.00005 0.00000 0.00003 0.00009 -0.00005 -0.00004 -0.00002 0.00000 -0.00001 0.00002 -0.00011 0.00010 -0.00007 0.00005 0.00012 -0.00009 -0.00006 -0.00013 -0.00009 0.00025 0.00006 -0.00003 -0.00012 0.00016 0.00016 -0.00006 -0.00013 -0.00001 -0.00009 -0.00005 -0.00011 0.00022 0.00004 0.00002 0.00005 -0.00001 -0.00004 -0.00004 0.00002 0.00001 -0.00004 -0.00003 -0.00009 0.00005 0.00004 0.00007 0.00009 0.00005 0.00044 0.00042 0.00041 0.00065 0.00045 0.00064 0.00070 0.00050 0.00068 0.00060 0.00040 0.00059 -0.00068 -0.00048 -0.00076 -0.00056 -0.00076 -0.00055 0.00013 0.00009 0.00010 0.00005 0.00022 0.00018 -0.00058 -0.00052 -0.00072 -0.00065 -0.00058 -0.00078 -0.00047 -0.00041 -0.00061 0.00023 0.00005 0.00015 0.00032 0.00013 0.00024 0.00017 -0.00001 0.00009 0.00036 0.00016 0.00036 0.00016 0.00053 0.00032 0.00028 -0.00023 0.00041 0.00000 0.00058 -0.00030 -0.00008 -0.00003 -0.00015 -0.00007 -0.00008 0.00019 -0.00002 0.00010 -0.00005 -0.00006 -0.00006 0.00005 -0.00007 -0.00008 -0.00024 -0.00032 0.00053 -0.00057 -0.00027 0.00009 0.00046 -0.00041 -0.00053 -0.00034 0.00042 0.00022 0.00060 -0.00001 0.00031 -0.00012 0.00001 -0.00024 0.00002 -0.00016 -0.00004 -0.00031 0.00012 0.00004 0.00038 0.00007 -0.00027 0.00020 0.00018 0.00003 -0.00020 -0.00016 -0.00010 -0.00034 0.00002 0.00007 0.00046 -0.00122 -0.00077 0.00076 0.00088 0.00058 0.00155 0.00153 0.00135 0.00130 0.00128 0.00110 0.00188 0.00186 0.00168 -0.00225 -0.00163 -0.00253 -0.00192 -0.00300 -0.00238 0.00093 0.00140 0.00069 0.00115 0.00092 0.00139 -0.00096 -0.00114 -0.00130 -0.00160 -0.00178 -0.00194 -0.00039 -0.00057 -0.00073 -0.00003 -0.00006 -0.00029 0.00035 0.00033 0.00009 0.00023 0.00020 -0.00003 0.00172 0.00110 0.00165 0.00103 0.00219 0.00156 2.35915 2.63043 2.80487 2.36771 2.92439 2.96347 2.86714 2.09236 2.93874 2.08933 2.08387 2.92029 2.08405 2.09064 2.89877 2.09635 2.08463 2.07604 2.08420 2.08345 2.01869 1.81746 1.99732 1.95317 1.94650 1.85311 1.89091 1.82469 1.89753 1.96072 1.93027 1.96677 1.88317 1.81524 1.95570 1.92512 1.96849 1.92189 1.87772 1.83545 1.93698 2.01556 1.87038 1.93305 1.86823 2.18661 2.20604 1.89052 2.15657 1.93265 2.19369 1.82774 1.92435 1.91880 1.94329 1.94019 1.90840 -0.05709 3.06061 3.14001 1.04784 -1.05750 0.51502 -1.54696 2.65324 2.64445 0.58248 -1.50051 -1.47922 2.74199 0.65900 2.96652 -0.18128 0.80383 -2.34396 -1.25243 1.88297 2.54826 -0.61785 -1.67761 1.43946 0.35576 -2.81035 -0.66321 -2.79463 1.39711 1.37630 -0.75512 -2.84656 -2.79748 1.35428 -0.73716 0.54281 -1.47404 2.67918 2.66575 0.64890 -1.48106 -1.51974 2.74659 0.61663 2.91031 -0.22500 -1.31055 1.83733 0.72151 -2.41380 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000159 0.000029 0.006231 0.001423 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.102398e-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 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 10 10 10 8 9 10 9 5 8 9 11 6 12 13 7 14 15 8 16 17 18 19 20 1.2483 1.3921 1.4841 1.2529 1.5472 1.5684 1.5173 1.1072 1.5552 1.1057 1.1028 1.5453 1.1028 1.1063 1.534 1.1094 1.1032 1.0986 1.1029 1.1026 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 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 9 5 5 5 8 8 9 4 4 4 6 6 12 5 5 5 7 7 14 6 6 6 8 8 16 1 1 4 2 2 3 2 2 2 18 18 19 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 10 8 9 11 9 11 11 6 12 13 12 13 13 7 14 15 14 15 15 8 16 17 16 17 17 4 7 7 3 4 4 18 19 20 19 20 20 115.6767 104.1509 114.4078 111.9409 111.5416 106.1707 108.3143 104.5707 108.751 112.3607 110.5719 112.6752 107.8635 104.0061 112.0356 110.3077 112.7851 110.13 107.5843 105.1731 110.9833 115.501 107.1581 110.7529 107.0204 125.2795 126.4122 108.307 123.5522 110.7305 125.7011 104.7311 110.2629 109.9581 111.3408 111.1605 109.3165 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 9 9 9 8 8 8 9 9 9 11 11 11 5 5 9 9 11 11 5 5 8 8 11 11 4 4 4 12 12 12 13 13 13 5 5 5 14 14 14 15 15 15 6 6 16 16 17 2 2 2 2 2 4 4 4 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 9 9 10 10 10 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 3 4 18 19 20 6 12 13 6 12 13 6 12 13 1 7 1 7 1 7 2 3 2 3 2 3 7 14 15 7 14 15 7 14 15 8 16 17 8 16 17 8 16 17 1 4 1 4 1 -3.201 175.4045 179.866 59.9869 -60.6238 29.4198 -88.7216 151.9423 151.4416 33.3001 -86.0359 -84.8608 156.9978 37.6618 170.0975 -10.2928 46.2014 -134.1889 -71.5871 108.0227 145.9511 -35.48 -96.1599 82.409 20.3305 -161.1006 -37.9446 -160.0555 80.123 78.9479 -43.163 -162.9845 -160.2619 77.6273 -42.1942 31.1023 -84.453 153.5224 152.7159 37.1605 -84.8641 -87.0877 157.3569 35.3323 166.6498 -12.9543 -75.1833 105.2126 41.2142 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 132.0731 AuxInfo=1/0/N:10,6,5,7,4,8,9,1,3,2/CRV:6.3,7.3,8.1,9.1/rA:20O1OO1CCCCC3C3CHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4s7;s2s3s4;s2;s4;s5;s5;s6;s6;s7;s7;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 4.285916 0.000000 2.857880 2.310139 0.000000 2.422908 2.332692 2.400769 0.000000 3.535676 2.885911 3.444013 1.527778 0.000000 3.534072 4.334656 4.478051 2.411213 1.522926 0.000000 2.410172 4.713279 4.080493 2.504650 2.408971 1.522314 0.000000 1.224861 3.702663 2.831302 1.510875 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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 H 1S 2S 12 H 1S 2S 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 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 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 H 1S|2S|12 H 1S|2S|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 1.13250 0.85915 0.97923 0.84038 1.30820 1.08961 0.98864 0.41456 0.19444 0.33475 1.13231 0.85933 0.94879 0.87330 1.00313 1.20370 1.24806 0.13446 0.38365 0.44466 1.13250 0.85916 0.97851 0.84022 1.30687 1.06042 1.02477 0.41968 0.24048 0.31966 1.17415 0.81397 0.72857 0.58884 0.87877 0.89833 0.92876 0.04828 0.04659 0.17594 1.17424 0.81422 0.72558 0.61445 0.87694 0.88751 0.91870 0.08313 0.15977 0.21234 1.17423 0.81425 0.72400 0.60515 0.87172 0.88626 0.92967 0.08193 0.11858 0.23195 1.17419 0.81419 0.72916 0.60544 0.91013 0.87727 0.92851 0.16765 0.06469 0.24077 1.17463 0.81381 0.79532 0.35581 0.89719 0.87853 0.69291 0.07957 0.04361 0.15580 1.17453 0.81392 0.80538 0.20317 0.88386 0.82175 0.77805 0.06409 0.09158 0.16250 1.17427 0.81434 0.75078 0.65968 0.72719 0.97927 0.96317 0.07405 0.19605 0.18359 0.50893 0.19699 0.51682 0.25749 0.51756 0.23065 0.51874 0.24478 0.51845 0.26490 0.51050 0.23366 0.51312 0.22728 0.51596 0.24672 0.51418 0.24554 0.51377 0.24159 -0.5171 4.6027 -0.2445 4.6381 -47.0340 -69.4254 -56.5680 1.8391 0.7558 1.5484 10.6418 -11.7496 1.1078 1.8391 0.7558 1.5484 -33.6924 7.5666 -2.0466 -4.1087 5.5858 0.6170 3.5714 -2.7948 -0.8576 -5.4980 -1208.5068 -520.8456 -116.6814 -30.4466 -4.5251 5.7492 -3.3400 -2.6127 0.1971 -329.5440 -248.4238 -101.7768 6.9566 8.1453 -2.8392 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.0731 AuxInfo=1/0/N:10,6,5,7,4,8,9,1,3,2/CRV:6.3,7.3,8.1,9.1/rA:20O1OO1CCCCC3C3CHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4s7;s2s3s4;s2;s4;s5;s5;s6;s6;s7;s7;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.394086 0.000000 3.747205 2.331478 0.000000 2.505863 2.394852 2.467935 0.000000 3.662940 3.706641 3.004146 1.547212 0.000000 3.650740 4.847389 4.273162 2.454212 1.555189 0.000000 2.486868 4.691885 4.186558 2.514812 2.443289 1.545251 0.000000 1.248262 3.304193 3.278398 1.568363 2.457664 2.445763 1.533988 0.000000 3.023494 1.392087 1.252939 1.517270 2.576065 3.795950 3.711601 2.551344 0.000000 4.458972 1.484055 2.744133 3.768619 4.956127 6.185565 5.957684 4.562104 2.435289 0.000000 2.869261 2.406944 3.302274 1.107243 2.213613 2.928508 3.126185 2.157084 2.141004 3.887111 0.000000 4.046001 3.970516 2.570952 2.171680 1.105667 2.202165 2.845369 2.926424 2.643105 4.988255 3.081575 0.000000 4.576015 4.012000 3.542663 2.215447 1.102777 2.226440 3.420236 3.407867 3.079238 5.235723 2.470465 1.785121 0.000000 4.571719 5.782018 4.872627 3.424394 2.218520 1.102838 2.219011 3.396568 4.618861 7.049046 3.977357 2.475985 2.714092 0.000000 4.026670 5.172426 5.032515 2.864802 2.199238 1.106267 2.188207 2.920901 4.342710 6.603160 2.920579 3.101587 2.477346 1.782482 0.000000 2.891310 5.118148 4.146325 3.116059 2.902585 2.201419 1.109373 2.141939 3.992433 6.215337 3.949753 2.879804 3.955479 2.458280 3.087895 0.000000 2.760601 5.450904 5.204607 3.379731 3.420778 2.252243 1.103170 2.183888 4.633242 6.745094 3.754724 3.923544 4.292725 2.798795 2.479361 1.778807 0.000000 4.962423 2.058735 3.807577 4.450890 5.736504 6.904769 6.663052 5.199152 3.312031 1.098564 4.324406 5.908671 5.938116 7.837002 7.188861 7.028987 7.351815 0.000000 5.263605 2.133700 2.708505 4.147731 5.066536 6.453645 6.429246 5.165135 2.728193 1.102947 4.339760 4.960399 5.199976 7.217063 6.920529 6.626387 7.317916 1.818025 0.000000 4.286137 2.129567 2.751614 4.095586 5.294037 6.413380 5.958418 4.572212 2.727939 1.102553 4.415550 5.188484 5.760740 7.235455 6.950174 6.055112 6.724385 1.815744 1.799063 0.000000 2.4960400 0.8692655 0.7365808 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= 119 120 120 120 120 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 3240 NPrTT= 16530 LenC2= 3108 LenP2D= 11124. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 2.98D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 120 120 120 120 120 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -497.516966260780 -497.591318862185 -0.074352601405 -497.660670342334 -0.069351480150 -497.249088009267 0.411582333067 -497.746649596782 -0.497561587515 -497.776180972106 -0.029531375324 -497.777534962084 -0.001353989977 -497.777572898816 -0.000037936733 -497.777577667373 -0.000004768556 -497.777745260646 -0.000167593274 -497.777745220130 0.000000040516 -497.777745348303 -0.000000128172 -497.777745373050 -0.000000024748 -497.777745380455 -0.000000007405 -497.777745380785 -0.000000000329 -497.777745380814 -0.000000000029 -497.777745380831 -0.000000000017 -497.777745381 17 4.962812161875e+02 -2.258029360469e+03 7.174142468971e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27404519. IVT= 63470 IEndB= 63470 NGot= 4160749568 MDV= 4134328669 LenX= 4134328669 LenY= 4134313828 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.03454999e-01 1.81083490e+00 -9.61840750e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.000652819 -0.043120482 -0.008919259 0.001960278 0.019144230 -0.011624900 -0.019453284 -0.027846109 0.023043263 0.008617269 0.012582895 0.002658856 -0.005744402 0.022427128 -0.005009783 0.010763423 0.012086298 0.004403397 0.000277407 0.011914456 -0.006644361 0.003936063 -0.005931941 0.004441532 0.022789229 0.000820113 -0.015063373 -0.024462334 -0.000541873 0.005451023 -0.002116271 0.003852752 -0.007424432 -0.002829295 -0.001560741 0.004949013 -0.003816801 0.004487516 0.000107643 0.002476201 0.006103955 0.002189351 0.002419548 0.002290727 -0.005265580 0.003329227 -0.003549978 0.006896475 0.006071180 -0.007356069 0.002085424 0.000658324 0.005679067 -0.003222085 -0.001726447 -0.004373295 0.005970291 -0.002496495 -0.007108649 0.000977504 0.043120482 0.011105444 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -497.797275446178 -497.797294453924 -0.000019007746 -497.797293011434 0.000001442490 -497.797294800757 -0.000001789324 -497.797294815761 -0.000000015004 -497.797294827607 -0.000000011845 -497.797294828006 -0.000000000399 -497.797294828146 -0.000000000139 -497.797294828154 -0.000000000009 -497.797294828150 0.000000000005 -497.797294828 10 4.954961610541e+02 -2.234440553537e+03 7.061349086333e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27402404. IVT= 63470 IEndB= 63470 NGot= 4160749568 MDV= 4134328669 LenX= 4134328669 LenY= 4134313828 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= 7260 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 O O O O O O O O O O O O O O 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 -18.811583 -18.770346 -18.764236 -10.033088 -10.003807 -9.950810 -9.931728 -9.915762 -9.912492 -9.910784 -1.012041 -0.968241 -0.934004 -0.778462 -0.699306 -0.653929 -0.630453 -0.548734 -0.525362 -0.483613 -0.467983 -0.427117 -0.425071 -0.419023 -0.407378 -0.387860 -0.378567 -0.373654 -0.354318 -0.338223 -0.331220 -0.319040 -0.310684 -0.304961 -0.301171 -0.260556 -0.233102 -0.210628 -0.078100 -0.049993 0.042080 0.074261 0.088506 0.095448 0.107270 0.116073 0.135845 0.145373 0.149674 0.159957 0.172452 0.173216 0.178722 0.184589 0.194205 0.203015 0.220886 0.234264 0.238977 0.248168 0.260366 0.263243 0.270878 0.290940 0.302120 0.328509 0.339284 0.350939 0.363232 0.381584 0.395811 0.406145 0.418278 0.459318 0.461068 0.485286 0.494723 0.507898 0.524624 0.531984 0.559535 0.607618 0.684354 0.706061 0.739801 0.781810 0.791133 0.823137 0.834672 0.846547 0.884878 0.897668 0.912969 0.968151 0.972294 1.008527 1.037990 1.047880 1.063176 1.083934 1.094518 1.102331 1.159847 1.202478 1.290064 1.320178 1.423816 1.620015 1.687408 1.734704 22.359607 22.491659 22.502631 22.531558 22.614380 22.639333 22.657229 41.496084 41.522040 41.555903 29.115903 29.116550 29.117092 15.956720 15.956707 15.958464 15.954827 15.955909 15.958254 15.957588 2.489130 2.671861 2.823642 1.419193 1.537685 1.575780 1.592145 1.512324 1.492393 1.703848 1.099011 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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 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 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 H 1S|2S|12 H 1S|2S|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 1.13255 0.85911 0.98196 0.84835 1.29595 1.09836 0.97223 0.40985 0.23832 0.33005 1.13243 0.85924 0.95589 0.88863 0.99818 1.23086 1.17998 0.17789 0.44778 0.38390 1.13254 0.85915 0.97796 0.84913 1.28281 1.03432 1.05771 0.43540 0.38590 0.22047 1.17426 0.81401 0.72565 0.62997 0.86418 0.87309 0.92061 0.04566 0.05963 0.16525 1.17428 0.81427 0.72277 0.64005 0.84042 0.89986 0.92235 0.07425 0.19056 0.19002 1.17429 0.81429 0.72397 0.62255 0.87915 0.85222 0.92775 0.12031 0.08149 0.22412 1.17426 0.81421 0.72774 0.63292 0.87698 0.88258 0.92379 0.13971 0.09424 0.22994 1.17477 0.81381 0.80020 0.37434 0.89195 0.85632 0.66400 0.07194 0.05271 0.16377 1.17465 0.81389 0.80558 0.25301 0.86470 0.73252 0.83568 0.05551 0.17027 0.06262 1.17437 0.81433 0.75220 0.67292 0.71503 0.95803 0.95699 0.08580 0.18919 0.18238 0.50440 0.20731 0.50943 0.24243 0.51455 0.25094 0.51387 0.25617 0.51429 0.27027 0.50308 0.24715 0.50787 0.23342 0.51302 0.25153 0.50972 0.24996 0.50950 0.24303 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O C C C C C C C H H H H H H H H H H -0.166739 -0.254784 -0.235395 -0.272304 -0.468835 -0.420143 -0.496372 0.136175 0.231580 -0.501239 0.288291 0.248140 0.234510 0.229956 0.215432 0.249773 0.258714 0.235452 0.240320 0.247466 0.00000 3.05428786e-01 9.42284986e-01 -2.61127838e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7763 2.3950 -0.6637 2.6037 -45.0865 -62.1648 -63.6168 3.4049 2.9339 -3.3963 11.8695 -5.2088 -6.6608 3.4049 2.9339 -3.3963 -20.4288 -28.4094 -15.1616 1.7097 -20.6235 -5.7862 16.4538 -14.0485 2.6236 -0.2248 -1246.8818 -437.8508 -228.3665 -44.4813 17.7028 -46.4377 -57.3722 18.7115 -52.1502 -307.9773 -282.1931 -108.6138 -11.2620 1.6290 -12.5417 0 -497.7972948 1.847E-9 6.978E-5 8.8247128,-3.8725905,-4.9521223,2.531444,2.1812602,-2.52506 C01 [X(C7H10O3)] 0.3054288 0.942285 -0.2611278 @ -0.000042862 -0.000156385 -0.000012876 0.000151925 0.000077402 0.000010660 0.000012946 0.000050660 0.000024636 -0.000103460 -0.000067072 -0.000027692 0.000157280 0.000145099 0.000074880 -0.000048853 0.000048417 0.000037461 0.000020665 -0.000131057 0.000009957 0.000028778 0.000233829 0.000042012 -0.000093027 -0.000154220 -0.000105207 -0.000112082 -0.000041448 0.000109709 0.000034001 0.000014071 0.000013823 -0.000027981 -0.000048946 -0.000032351 -0.000012113 -0.000025535 -0.000036970 0.000013247 -0.000004320 -0.000018080 0.000001556 -0.000017224 -0.000036426 -0.000012297 0.000031000 0.000010706 -0.000010623 0.000028555 0.000000933 0.000004016 -0.000003746 -0.000017215 0.000010502 0.000011262 -0.000029450 0.000028382 0.000009659 -0.000018510 132.0731 AuxInfo=1/0/N:10,6,5,7,4,8,9,1,3,2/CRV:6.3,7.3,8.1,9.1/rA:20O1OO1CCCCC3C3CHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4s7;s2s3s4;s2;s4;s5;s5;s6;s6;s7;s7;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000066328 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C7H10O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 132.0731 0 1 AuxInfo=1/0/N:10,6,5,7,4,8,9,1,3,2/CRV:6.3,7.3,8.1,9.1/rA:20O1OO1CCCCC3C3CHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4s7;s2s3s4;s2;s4;s5;s5;s6;s6;s7;s7;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22019.inp" -scrdir="/scratch/" chk=000066328-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 000066328 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 16 12 12 12 12 12 12 12 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 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 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 (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| 0.000211 0.000073 0.044937 0.013449 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.388922e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 535.0122105157 120 280 120 38 38 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.0731 AuxInfo=1/0/N:10,6,5,7,4,8,9,1,3,2/CRV:6.3,7.3,8.1,9.1/rA:20O1OO1CCCCC3C3CHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4s7;s2s3s4;s2;s4;s5;s5;s6;s6;s7;s7;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 3.394086 0.000000 3.747205 2.331478 0.000000 2.505863 2.394851 2.467934 0.000000 3.662939 3.706640 3.004146 1.547212 0.000000 3.650740 4.847389 4.273162 2.454212 1.555189 0.000000 2.486868 4.691884 4.186557 2.514812 2.443288 1.545251 0.000000 1.248261 3.304193 3.278398 1.568363 2.457664 2.445763 1.533988 0.000000 3.023494 1.392087 1.252939 1.517270 2.576065 3.795950 3.711601 2.551344 0.000000 4.458972 1.484056 2.744134 3.768619 4.956127 6.185565 5.957684 4.562104 2.435289 0.000000 2.869262 2.406944 3.302274 1.107244 2.213613 2.928508 3.126185 2.157084 2.141005 3.887111 0.000000 4.046001 3.970515 2.570952 2.171680 1.105668 2.202166 2.845370 2.926424 2.643104 4.988255 3.081576 0.000000 4.576014 4.012000 3.542662 2.215447 1.102777 2.226440 3.420235 3.407867 3.079238 5.235723 2.470464 1.785122 0.000000 4.571719 5.782017 4.872627 3.424394 2.218520 1.102837 2.219012 3.396569 4.618861 7.049046 3.977358 2.475986 2.714091 0.000000 4.026670 5.172425 5.032515 2.864802 2.199237 1.106267 2.188206 2.920901 4.342710 6.603160 2.920579 3.101587 2.477346 1.782481 0.000000 2.891309 5.118147 4.146324 3.116059 2.902585 2.201420 1.109374 2.141939 3.992433 6.215337 3.949753 2.879805 3.955480 2.458281 3.087895 0.000000 2.760602 5.450904 5.204607 3.379731 3.420778 2.252243 1.103170 2.183888 4.633242 6.745095 3.754725 3.923544 4.292725 2.798795 2.479361 1.778807 0.000000 4.962423 2.058736 3.807577 4.450890 5.736504 6.904769 6.663052 5.199152 3.312031 1.098563 4.324406 5.908670 5.938115 7.837002 7.188861 7.028987 7.351815 0.000000 5.263604 2.133700 2.708505 4.147730 5.066535 6.453645 6.429245 5.165135 2.728192 1.102947 4.339760 4.960398 5.199975 7.217062 6.920528 6.626387 7.317916 1.818025 0.000000 4.286137 2.129567 2.751614 4.095586 5.294036 6.413380 5.958418 4.572212 2.727939 1.102554 4.415550 5.188484 5.760740 7.235455 6.950173 6.055111 6.724385 1.815745 1.799064 0.000000 C7H10O3 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 0 132.0731 AuxInfo=1/0/N:10,6,5,7,4,8,9,1,3,2/CRV:6.3,7.3,8.1,9.1/rA:20O1OO1CCCCC3C3CHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4s7;s2s3s4;s2;s4;s5;s5;s6;s6;s7;s7;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;; 2.4960401 0.8692655 0.7365808 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= 3240 NPrTT= 16530 LenC2= 3108 LenP2D= 11124. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 2.98D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 120 120 120 120 120 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -497.546824130638 -497.614574972613 -0.067750841974 -497.685474356044 -0.070899383431 -497.228255743513 0.457218612531 -497.761652123813 -0.533396380300 -497.787911665348 -0.026259541535 -497.796877321161 -0.008965655813 -497.797162381155 -0.000285059994 -497.797175220001 -0.000012838846 -497.797284949740 -0.000109729738 -497.797284722215 0.000000227524 -497.797285066607 -0.000000344392 -497.797285081856 -0.000000015249 -497.797285085634 -0.000000003778 -497.797285085727 -0.000000000093 -497.797285085763 -0.000000000036 -497.797285085765 -0.000000000002 -497.797285086 17 4.954962122375e+02 -2.234440544732e+03 7.061348368936e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=27402364. IVT= 63430 IEndB= 63430 NGot= 939524096 MDV= 913103237 LenX= 913103237 LenY= 913088396 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= 7260 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523772 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=27398086. 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 4.95D-15 1.59D-09 XBig12= 9.70D+01 3.87D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 4.95D-15 1.59D-09 XBig12= 4.09D+01 2.31D+00. 60 vectors produced by pass 2 Test12= 4.95D-15 1.59D-09 XBig12= 1.14D-01 4.55D-02. 60 vectors produced by pass 3 Test12= 4.95D-15 1.59D-09 XBig12= 6.27D-05 9.90D-04. 35 vectors produced by pass 4 Test12= 4.95D-15 1.59D-09 XBig12= 5.32D-09 7.81D-06. 3 vectors produced by pass 5 Test12= 4.95D-15 1.59D-09 XBig12= 4.06D-13 8.10D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 278 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 81.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 101.781 2.816 76.640 -2.227 -1.332 65.568 140.374 8.926 138.725 -4.432 -13.121 127.913 (Enter /mnt/data/applications/G09/g09/l716.exe) PT519.700S 2017-05-30T23:49:40.000+02:00 -18.81159 -18.77035 -18.76424 -10.03310 -10.00381 -9.95081 -9.93172 -9.91576 -9.91248 -9.91078 -1.01205 -0.96824 -0.93401 -0.77845 -0.69930 -0.65393 -0.63046 -0.54873 -0.52536 -0.48362 -0.46798 -0.42712 -0.42507 -0.41902 -0.40738 -0.38786 -0.37857 -0.37366 -0.35432 -0.33823 -0.33122 -0.31904 -0.31069 -0.30496 -0.30117 -0.26056 -0.23311 -0.21063 -0.07810 -0.04999 0.04207 0.07427 0.08850 0.09544 0.10728 0.11608 0.13585 0.14537 0.14968 0.15996 0.17245 0.17321 0.17872 0.18460 0.19421 0.20302 0.22087 0.23424 0.23898 0.24817 0.26038 0.26323 0.27088 0.29095 0.30215 0.32853 0.33928 0.35087 0.36323 0.38159 0.39581 0.40614 0.41825 0.45933 0.46101 0.48529 0.49473 0.50787 0.52463 0.53197 0.55952 0.60764 0.68436 0.70606 0.73978 0.78182 0.79114 0.82312 0.83469 0.84653 0.88489 0.89769 0.91298 0.96814 0.97232 1.00854 1.03800 1.04788 1.06315 1.08394 1.09451 1.10233 1.15984 1.20249 1.29007 1.32017 1.42382 1.62000 1.68741 1.73468 22.35961 22.49166 22.50262 22.53157 22.61439 22.63934 22.65723 41.49608 41.52203 41.55590 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 O O O C C C C C C C H H H H H H H H H H -0.166697 -0.254732 -0.235345 -0.272054 -0.468900 -0.420092 -0.496239 0.135993 0.231411 -0.501233 0.288235 0.248130 0.234504 0.229945 0.215406 0.249717 0.258683 0.235449 0.240326 0.247494 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O O C C C C C C C -0.166697 -0.254732 -0.235345 0.016181 0.013733 0.025259 0.012160 0.135993 0.231411 0.222036 0.00000 -4.02551430e-01 -7.16244341e-01 -6.11780098e-01 1.01781186e+02 2.81562754e+00 7.66404720e+01 -2.22745891e+00 -1.33162134e+00 6.55683509e+01 -14.7814 -9.8965 -0.0007 -0.0004 -0.0002 1.5786 39.6971 52.7665 83.2869 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 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 39.3461 52.6528 83.2705 105.5932 160.1235 208.9265 236.7854 294.7714 348.1193 432.9982 481.5213 554.3229 593.0603 635.7011 705.5298 745.8546 828.5526 856.2587 897.3593 915.2506 939.6238 991.7593 1021.3369 1073.2117 1101.0655 1114.1089 1125.5283 1150.3299 1151.7356 1167.3932 1198.6920 1245.8501 1271.2160 1288.1742 1311.3631 1325.2168 1421.6551 1426.6241 1452.3602 1462.8421 1477.4065 1484.1646 1633.2968 1668.7254 2988.5311 3006.2655 3006.9029 3012.2637 3016.0457 3072.9940 3078.3858 3089.9496 3110.1321 3152.7557 4.9322 3.1105 1.1237 4.2708 2.7353 4.9833 2.2785 4.2281 4.5209 3.7464 3.7573 3.5020 2.5548 4.9369 5.3818 3.0415 2.0392 5.1693 1.7026 2.3110 2.6395 2.0204 1.9105 1.8995 3.0616 1.3211 3.8333 1.5614 1.5591 1.6172 1.4524 1.3171 1.3655 1.5610 1.3603 1.6073 1.1874 1.0819 1.0501 1.0506 1.0809 1.0942 9.0715 12.3504 1.0659 1.0630 1.0308 1.0744 1.0699 1.0957 1.0998 1.1043 1.1047 1.1049 0.0045 0.0051 0.0046 0.0281 0.0413 0.1282 0.0753 0.2165 0.3228 0.4138 0.5133 0.6340 0.5294 1.1755 1.5784 0.9969 0.8248 2.2330 0.8078 1.1406 1.3731 1.1708 1.1742 1.2890 2.1869 0.9661 2.8611 1.2173 1.2185 1.2985 1.2295 1.2045 1.3001 1.5261 1.3783 1.6631 1.4140 1.2974 1.3050 1.3246 1.3901 1.4200 14.2580 20.2629 5.6089 5.6603 5.4912 5.7438 5.7340 6.0963 6.1404 6.2122 6.2956 6.4708 4.8851 4.5681 0.6689 1.6137 0.0352 6.5495 5.7292 14.8241 3.6228 3.5697 2.6877 6.5229 2.7325 12.6458 3.2332 2.1780 24.2871 10.6929 0.5227 2.9006 39.3913 15.7883 6.1504 4.4712 212.3979 10.3331 29.3857 3.0270 36.9439 77.8354 10.6349 56.2129 2.7889 85.2622 7.7452 33.4533 23.0971 23.9421 14.8024 10.5915 13.9846 7.1240 227.0588 123.9785 8.2677 47.4760 20.0693 1.7894 17.9051 14.7417 19.8577 31.2764 23.6287 15.3993 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.08 0.00 0.23 0.04 -0.13 -0.09 0.01 0.25 0.11 0.01 0.07 0.04 0.05 0.02 0.00 0.03 -0.05 -0.13 -0.09 -0.04 -0.11 -0.06 0.01 0.08 0.02 0.09 0.03 0.07 -0.20 -0.15 0.00 0.10 0.05 -0.01 0.05 0.02 0.15 0.01 0.02 0.01 -0.08 -0.21 0.13 -0.06 -0.16 -0.23 -0.03 -0.12 -0.07 -0.06 -0.21 0.10 -0.45 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