Gaussian 09 GINC-KIMIK2073 CBGUSER 000193861 EM64L-G09RevD.01 12-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 166.07119999999998 0 1 AuxInfo=1/0/N:8,10,9,11,12,5,7,6,2,3,4,1/CRV:4.3,5.3,10.1,11.1/rA:23OOO1O1NNNCCCC3C3HHHHHHHHHHH/rB:;;;;s1;;;s5s8;s1s8;s2s3s9;s4s6s7;s8;s8;s9;s10;s10;s5;s5;s6;s2;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30156.inp" -scrdir="/scratch/" chk=000193861.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 000193861 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 2 3 4 5 5 5 6 6 7 7 7 8 8 8 8 9 9 10 10 6 10 11 21 11 12 9 18 19 12 20 12 22 23 9 10 13 14 11 15 16 17 1.4456 1.5017 1.4072 0.9955 1.2644 1.2642 1.4663 1.0275 1.0255 1.4139 1.0247 1.3956 1.017 1.0178 1.5562 1.5342 1.1033 1.1058 1.5432 1.1084 1.1071 1.1008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 11 9 9 18 1 1 12 12 12 22 9 9 9 10 10 13 5 5 5 8 8 11 1 1 1 8 8 16 2 2 3 4 4 6 1 2 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 10 21 18 19 19 12 20 20 22 23 23 10 13 14 13 14 14 8 11 15 11 15 15 8 16 17 16 17 17 3 9 9 6 7 7 111.2794 109.4654 112.4455 113.9473 111.0545 117.1847 109.3498 120.7543 116.5474 123.8517 119.0797 110.8742 109.4979 109.7316 110.57 107.614 108.5012 109.9984 113.4289 109.2447 109.0738 108.6641 106.2755 107.9929 106.2857 109.4753 112.2137 110.9559 109.7666 122.2486 111.1066 126.6425 123.5473 123.0077 113.3388 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 6 6 6 21 21 18 18 18 19 19 19 1 1 20 20 22 22 23 23 10 10 10 13 13 13 14 14 14 9 9 9 13 13 13 14 14 14 5 5 8 8 15 15 1 1 1 1 1 2 2 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 6 6 10 10 10 11 11 9 9 9 9 9 9 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 20 8 16 17 3 9 8 11 15 8 11 15 4 7 4 7 4 6 4 6 5 11 15 5 11 15 5 11 15 1 16 17 1 16 17 1 16 17 2 3 2 3 2 3 84.8483 -133.0006 -120.3741 119.0284 0.5374 -1.4089 179.1148 -51.8597 70.6001 -171.0536 -179.3613 -56.9014 61.4448 -19.4311 164.2206 -157.0808 26.5709 -0.9787 175.3922 -172.5989 3.772 -59.814 175.1885 59.7342 177.9143 52.9167 -62.5376 58.9263 -66.0712 178.4745 169.6157 -73.569 49.6317 -68.7392 48.0761 171.2768 49.604 166.4193 -70.38 167.4721 -11.976 -69.5573 110.9947 47.4237 -132.0243 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 112 138 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 22863 LenC2= 4084 LenP2D= 13951. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 3.27D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00197 0.00235 0.00376 0.00426 0.01049 0.01499 0.01545 0.01594 0.01741 0.01956 0.02777 0.03587 0.03997 0.04215 0.04857 0.04982 0.05387 0.05543 0.05989 0.06452 0.07199 0.07994 0.11397 0.12500 0.14166 0.15131 0.15721 0.15990 0.15994 0.16123 0.16306 0.18016 0.19899 0.22486 0.22932 0.24297 0.24952 0.25414 0.25903 0.26719 0.28614 0.29169 0.29734 0.31435 0.32841 0.32930 0.33167 0.33659 0.33679 0.36065 0.37887 0.42554 0.43345 0.43513 0.43657 0.43994 0.44696 0.44839 0.46258 0.48545 0.55660 0.70906 0.77799 RFO step: Lambda=-1.84209565D-07. 1 2 3 0.00181174 0.00000266 0.00000000 0.00000203 0.00000011 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 2.72248 2.85194 2.66005 1.88170 2.36046 2.39508 2.76007 1.94533 1.93454 2.65570 1.93431 2.63308 1.92180 1.92296 2.94430 2.90932 2.08249 2.08855 2.91670 2.10119 2.08863 2.08293 1.94993 1.90569 1.97927 1.99925 1.97356 2.06679 1.92952 2.13224 2.03565 2.16792 2.07923 1.94315 1.91092 1.89167 1.95125 1.87092 1.89399 1.91685 1.98270 1.91738 1.91743 1.89346 1.83269 1.89921 1.83794 1.89459 1.96639 1.93205 1.92986 2.12559 1.94364 2.21317 2.15203 2.13904 1.99023 1.47496 -2.22257 -2.04467 2.12631 0.05926 -0.00870 -3.11054 -0.65633 1.49880 -2.73762 -2.95762 -0.80249 1.24427 -0.39520 2.81095 -2.91343 0.29272 -0.06433 3.01324 3.10753 -0.09808 -1.01273 3.07755 1.08316 3.10394 0.91105 -1.08335 1.04087 -1.15203 3.13677 2.52210 -1.72964 0.44142 -1.61756 0.41388 2.58495 0.45598 2.48742 -1.62470 3.07705 -0.02234 -1.05133 2.13246 0.98162 -2.11777 -0.00008 -0.00005 0.00000 -0.00002 0.00003 -0.00002 0.00002 0.00001 -0.00001 -0.00007 -0.00002 0.00008 0.00001 -0.00001 -0.00011 -0.00002 0.00000 -0.00002 -0.00002 0.00002 -0.00001 0.00001 -0.00010 -0.00003 -0.00005 -0.00003 0.00005 0.00005 -0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00003 -0.00002 -0.00004 -0.00002 0.00002 0.00007 0.00001 -0.00003 -0.00005 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00004 0.00002 0.00002 0.00002 0.00001 -0.00002 -0.00002 0.00001 0.00002 0.00003 0.00002 0.00001 0.00000 -0.00001 0.00003 -0.00001 -0.00001 0.00003 -0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00009 -0.00003 0.00004 -0.00002 -0.00019 -0.00004 0.00009 0.00000 0.00003 0.00001 0.00001 0.00002 0.00002 0.00000 -0.00001 0.00002 -0.00006 0.00001 0.00004 -0.00003 0.00001 0.00003 0.00015 0.00003 0.00002 0.00000 0.00002 0.00016 -0.00002 -0.00020 -0.00001 0.00002 -0.00001 -0.00007 0.00008 -0.00003 -0.00009 0.00014 -0.00002 0.00003 -0.00005 -0.00020 0.00024 0.00015 -0.00016 0.00013 -0.00011 -0.00004 -0.00004 0.00000 0.00006 0.00006 -0.00011 0.00006 0.00011 0.00003 -0.00013 -0.00046 -0.00063 0.00114 0.00118 0.00119 0.00019 -0.00002 -0.00058 -0.00028 -0.00065 -0.00062 -0.00033 -0.00070 -0.00043 -0.00057 -0.00033 -0.00047 -0.00034 -0.00019 -0.00027 -0.00012 -0.00029 -0.00041 -0.00043 -0.00018 -0.00030 -0.00032 -0.00019 -0.00031 -0.00033 0.00019 0.00011 0.00016 0.00017 0.00010 0.00015 0.00018 0.00010 0.00015 0.00076 0.00054 0.00095 0.00072 0.00115 0.00092 -0.00026 -0.00009 0.00008 -0.00004 0.00006 -0.00001 0.00003 -0.00001 -0.00003 -0.00022 -0.00006 0.00017 0.00002 -0.00002 -0.00046 -0.00002 -0.00002 -0.00007 0.00000 0.00010 -0.00005 0.00004 -0.00036 -0.00014 -0.00042 -0.00022 0.00025 0.00063 0.00007 0.00017 0.00004 0.00001 -0.00005 -0.00012 0.00006 -0.00005 -0.00014 0.00037 -0.00012 -0.00019 -0.00023 0.00008 0.00055 0.00016 -0.00035 0.00000 -0.00024 0.00011 -0.00016 0.00027 0.00001 -0.00010 0.00000 0.00010 0.00011 -0.00005 -0.00007 -0.00074 0.00071 0.00090 0.00122 0.00128 0.00043 0.00056 0.00050 0.00091 0.00037 0.00076 0.00117 0.00063 -0.00003 0.00003 -0.00165 -0.00159 -0.00038 -0.00044 -0.00026 -0.00032 0.00016 0.00020 0.00024 0.00038 0.00041 0.00046 0.00051 0.00055 0.00059 0.00129 0.00090 0.00100 0.00119 0.00079 0.00089 0.00119 0.00080 0.00090 0.00192 0.00206 0.00192 0.00206 0.00218 0.00232 -0.00016 -0.00011 0.00012 -0.00006 -0.00013 -0.00005 0.00012 0.00000 0.00000 -0.00021 -0.00005 0.00018 0.00003 -0.00002 -0.00048 0.00000 -0.00008 -0.00006 0.00004 0.00007 -0.00005 0.00006 -0.00020 -0.00011 -0.00040 -0.00022 0.00027 0.00079 0.00005 -0.00003 0.00002 0.00003 -0.00006 -0.00019 0.00014 -0.00008 -0.00023 0.00050 -0.00014 -0.00016 -0.00028 -0.00013 0.00079 0.00031 -0.00051 0.00013 -0.00035 0.00006 -0.00020 0.00026 0.00007 -0.00004 -0.00011 0.00016 0.00022 -0.00001 -0.00020 -0.00121 0.00008 0.00204 0.00240 0.00247 0.00063 0.00054 -0.00008 0.00062 -0.00028 0.00014 0.00084 -0.00006 -0.00047 -0.00054 -0.00198 -0.00206 -0.00071 -0.00063 -0.00053 -0.00044 -0.00013 -0.00022 -0.00019 0.00019 0.00011 0.00013 0.00033 0.00024 0.00027 0.00148 0.00102 0.00116 0.00136 0.00089 0.00104 0.00137 0.00090 0.00105 0.00268 0.00260 0.00287 0.00278 0.00333 0.00324 2.72232 2.85183 2.66018 1.88164 2.36033 2.39503 2.76019 1.94532 1.93454 2.65549 1.93426 2.63326 1.92183 1.92294 2.94382 2.90932 2.08241 2.08849 2.91674 2.10126 2.08858 2.08299 1.94973 1.90558 1.97887 1.99903 1.97383 2.06759 1.92957 2.13222 2.03567 2.16795 2.07917 1.94297 1.91105 1.89160 1.95102 1.87142 1.89385 1.91669 1.98242 1.91726 1.91822 1.89377 1.83218 1.89934 1.83759 1.89466 1.96619 1.93231 1.92993 2.12555 1.94353 2.21333 2.15225 2.13902 1.99003 1.47375 -2.22249 -2.04263 2.12871 0.06173 -0.00807 -3.11000 -0.65641 1.49942 -2.73790 -2.95748 -0.80165 1.24421 -0.39566 2.81041 -2.91541 0.29067 -0.06505 3.01261 3.10701 -0.09852 -1.01287 3.07734 1.08297 3.10413 0.91115 -1.08322 1.04120 -1.15178 3.13703 2.52358 -1.72863 0.44258 -1.61620 0.41477 2.58599 0.45735 2.48832 -1.62365 3.07973 -0.01974 -1.04846 2.13525 0.98495 -2.11452 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000114 0.000028 0.006537 0.001813 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.926382e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 2 3 4 5 5 5 6 6 7 7 7 8 8 8 8 9 9 10 10 6 10 11 21 11 12 9 18 19 12 20 12 22 23 9 10 13 14 11 15 16 17 1.4407 1.5092 1.4076 0.9958 1.2491 1.2674 1.4606 1.0294 1.0237 1.4053 1.0236 1.3934 1.017 1.0176 1.5581 1.5395 1.102 1.1052 1.5435 1.1119 1.1053 1.1022 -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 = -0.0001|-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 = 0.0|-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 6 11 9 9 18 1 1 12 12 12 22 9 9 9 10 10 13 5 5 5 8 8 11 1 1 1 8 8 16 2 2 3 4 4 6 1 2 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 10 21 18 19 19 12 20 20 22 23 23 10 13 14 13 14 14 8 11 15 11 15 15 8 16 17 16 17 17 3 9 9 6 7 7 111.723 109.1881 113.4038 114.5487 113.0767 118.4186 110.5533 122.1685 116.6341 124.2124 119.1313 111.3345 109.4874 108.385 111.7984 107.1956 108.5177 109.8272 113.6005 109.8579 109.8609 108.4875 105.0056 108.8169 105.3062 108.5523 112.6658 110.6981 110.5726 121.7872 111.3626 126.8054 123.3025 122.5577 114.0316 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 10 10 6 6 6 21 21 18 18 18 19 19 19 1 1 20 20 22 22 23 23 10 10 10 13 13 13 14 14 14 9 9 9 13 13 13 14 14 14 5 5 8 8 15 1 1 1 1 1 2 2 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 6 6 10 10 10 11 11 9 9 9 9 9 9 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 12 20 8 16 17 3 9 8 11 15 8 11 15 4 7 4 7 4 6 4 6 5 11 15 5 11 15 5 11 15 1 16 17 1 16 17 1 16 17 2 3 2 3 2 84.509 -127.3441 -117.1508 121.8286 3.3951 -0.4986 -178.2211 -37.6048 85.8746 -156.8542 -169.459 -45.9795 71.2917 -22.6432 161.0558 -166.9272 16.7718 -3.6861 172.646 178.0484 -5.6196 -58.0254 176.3309 62.0605 177.8428 52.1991 -62.0713 59.6375 -66.0062 179.7234 144.5057 -99.1013 25.2915 -92.6793 23.7137 148.1065 26.1256 142.5186 -93.0886 176.3021 -1.28 -60.2367 122.1812 56.2429 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 166.07119999999998 AuxInfo=1/0/N:8,10,9,11,12,5,7,6,2,3,4,1/CRV:4.3,5.3,10.1,11.1/rA:23OOO1O1NNNCCCC3C3HHHHHHHHHHH/rB:;;;;s1;;;s5s8;s1s8;s2s3s9;s4s6s7;s8;s8;s9;s10;s10;s5;s5;s6;s2;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.338381 0.000000 5.857701 2.340489 0.000000 2.810277 5.903017 5.321840 0.000000 4.241518 3.730261 2.910032 3.993693 0.000000 1.445614 6.493694 6.604584 2.360680 4.664304 0.000000 3.656431 8.058935 7.579791 2.338374 5.771981 2.347412 0.000000 2.456102 3.013899 3.483845 3.269627 2.476409 3.490419 5.174128 0.000000 3.841287 2.434287 2.511831 4.239823 1.466346 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2.500506 3.740966 1.460565 4.451120 5.780172 1.558057 0.000000 1.509182 4.337660 4.901343 3.209574 2.947583 2.441851 4.505792 1.539545 2.557946 0.000000 4.956771 1.407640 1.249099 4.607271 2.514071 5.717751 6.854053 2.538459 1.543452 3.911731 0.000000 2.444913 6.480739 5.994546 1.267419 3.867375 1.405335 1.393365 3.780145 4.486591 3.206280 5.575210 0.000000 3.025916 2.540588 3.852709 4.225969 3.417828 4.269485 6.103046 1.102009 2.188044 2.201056 2.709362 4.711095 0.000000 2.446224 3.369622 3.544135 2.550943 2.702004 3.282990 4.631687 1.105214 2.176067 2.144237 2.806932 3.265368 1.791525 0.000000 4.238456 2.608082 3.150511 4.649346 2.114922 4.972229 6.497824 2.182328 1.111904 2.802854 2.123030 5.226166 2.521025 3.086752 0.000000 2.092811 4.603461 5.577106 4.291610 3.785551 3.143391 5.379907 2.214321 3.166579 1.105254 4.460737 4.153960 2.411503 3.019622 3.056953 0.000000 2.133330 4.783217 4.952133 3.050976 2.463741 2.412041 4.168930 2.187390 2.587135 1.102239 4.099475 2.999471 3.060961 2.717375 2.760578 1.814577 0.000000 3.624150 4.227107 3.203558 2.141077 1.029422 3.620283 4.145533 2.568432 2.094611 2.996666 2.981240 3.071374 3.610932 2.382979 2.975373 4.010588 2.578600 0.000000 4.975628 4.015316 2.734044 3.835415 1.023716 5.076090 5.657014 3.395299 2.103250 3.939097 2.702992 4.678364 4.244650 3.608604 2.541631 4.708800 3.380369 1.712844 0.000000 2.039297 7.304595 7.408397 3.265466 5.114675 1.023592 2.568614 4.365603 5.396031 3.174509 6.691144 2.134114 5.043215 4.213659 5.827922 3.625145 3.172235 4.623684 6.035010 0.000000 6.267671 0.995754 2.395988 6.298339 4.475170 7.272502 8.573085 3.848219 3.306011 5.295596 1.973410 7.249615 3.428726 4.118733 3.514357 5.584902 5.734400 4.912198 4.608240 8.189336 0.000000 4.481144 8.134978 7.181693 2.537118 5.164589 3.263778 1.016973 5.676857 6.113888 5.212481 7.055554 2.060624 6.652594 5.047799 6.905436 6.164389 4.813701 4.260304 5.708184 3.579817 8.806860 0.000000 3.968641 8.596373 8.068241 3.264313 5.766312 2.578046 1.017585 5.815745 6.520118 4.942669 7.684399 2.138077 6.699308 5.368521 7.145785 5.676597 4.614040 5.012974 6.474385 2.383064 9.383049 1.754217 0.000000 1.7783783 0.4352773 0.3802509 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 140 140 140 140 140 MxSgAt= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 22863 LenC2= 4120 LenP2D= 14155. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 3.83D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 140 140 140 140 140 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -661.125168323756 -660.875385370826 0.249782952930 -661.324297431598 -0.448912060772 -661.416480303161 -0.092182871562 -661.445554538529 -0.029074235369 -661.455824026325 -0.010269487795 -661.457498160614 -0.001674134290 -661.457638612797 -0.000140452183 -661.457647104441 -0.000008491644 -661.457642673828 0.000004430613 -661.457642273552 0.000000400277 -661.457642914588 -0.000000641036 -661.457642923935 -0.000000009347 -661.457642950834 -0.000000026899 -661.457642952451 -0.000000001617 -661.457642952673 -0.000000000222 -661.457642952690 -0.000000000017 -661.457642952705 -0.000000000015 -661.457642953 18 6.585117750760e+02 -3.003038707369e+03 9.575708239806e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 402653184 MDV= 351025612 LenX= 351025612 LenY= 351005007 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.14615628e+00 8.47011340e-01 6.99534121e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 8 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.000038440 -0.000022374 -0.000007795 -0.000795679 0.001177766 -0.002875980 -0.004117666 0.002258269 0.018478082 -0.000190328 0.000098815 0.000180950 -0.000101861 -0.000127049 -0.000055513 0.000210523 -0.000015044 -0.000141968 0.000094159 -0.000040107 -0.000009388 -0.000062315 -0.000229387 0.000101785 0.000281634 -0.000118145 -0.001170266 0.000021611 0.000097777 0.000082429 0.004419740 -0.003036100 -0.014377811 0.000047794 -0.000121013 -0.000120680 0.000078196 -0.000074694 -0.000118533 -0.000101091 0.000113290 0.000043544 0.000067160 0.000173952 -0.000101106 -0.000057437 -0.000117704 0.000064116 0.000073852 0.000066421 0.000063771 0.000062527 -0.000019274 0.000031337 -0.000019950 -0.000015303 0.000091186 0.000006912 0.000162016 -0.000020026 0.000164676 -0.000141111 -0.000178764 0.000055495 0.000126703 -0.000040064 -0.000099511 -0.000197702 0.000080695 0.018478082 0.002976600 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -661.458925280871 -661.458973485544 -0.000048204674 -661.458971572467 0.000001913078 -661.458974046872 -0.000002474405 -661.458974096040 -0.000000049168 -661.458974119713 -0.000000023673 -661.458974121589 -0.000000001876 -661.458974121750 -0.000000000161 -661.458974121775 -0.000000000025 -661.458974121778 -0.000000000003 -661.458974122 10 6.585663068923e+02 -3.027900837928e+03 9.700034922305e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 402653184 MDV= 351025612 LenX= 351025612 LenY= 351005007 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.805532 -18.804486 -18.762016 -18.736579 -14.067113 -14.029881 -13.958355 -10.038158 -10.025797 -9.943427 -9.938201 -9.892688 -1.009211 -0.995641 -0.945700 -0.930023 -0.845173 -0.801949 -0.778352 -0.688010 -0.634869 -0.577854 -0.547784 -0.526230 -0.522413 -0.496292 -0.458549 -0.447237 -0.432247 -0.412748 -0.404392 -0.391402 -0.388357 -0.368735 -0.360398 -0.349858 -0.336466 -0.323253 -0.302831 -0.296102 -0.270212 -0.246711 -0.235272 -0.225515 -0.222849 -0.206879 -0.172383 -0.045101 -0.017245 0.007020 0.037099 0.041553 0.077742 0.082840 0.096333 0.109853 0.120832 0.135430 0.143098 0.146009 0.155144 0.170034 0.184263 0.194578 0.198172 0.223480 0.248878 0.258085 0.261812 0.276862 0.288651 0.295035 0.311573 0.321264 0.329283 0.356393 0.370732 0.376089 0.383929 0.399548 0.420921 0.435310 0.445353 0.449063 0.456008 0.475154 0.484890 0.492036 0.506960 0.525821 0.563991 0.583113 0.596190 0.620698 0.640004 0.660000 0.676126 0.701570 0.738066 0.761110 0.766220 0.800230 0.802887 0.817666 0.824622 0.852934 0.873189 0.887952 0.910991 0.929565 0.945533 0.960679 0.989608 1.017245 1.042851 1.052140 1.067939 1.113139 1.132749 1.192364 1.232950 1.264920 1.314453 1.348348 1.401328 1.497133 1.574030 1.635870 1.681797 1.687066 22.329556 22.393306 22.534024 22.607727 22.664884 31.393512 31.438481 31.509661 41.455373 41.478703 41.530315 41.544314 29.118918 29.116334 29.117220 29.117883 22.047799 22.046685 22.048866 15.961450 15.956934 15.959256 15.958456 15.956453 2.510875 2.338169 2.587945 2.856193 2.159794 1.748299 2.173611 1.664602 1.723635 1.827112 1.780724 1.511308 1.565075 1.538116 1.559239 1.257188 1.697843 2.025519 1.370480 1.663342 1.645834 1.756010 2.118764 1.742878 1.955987 1.893461 1.373396 1.458718 2.382281 2.214699 2.057756 2.409524 2.366855 2.227290 1.714378 2.301274 2.528947 2.410897 1.484157 1.570479 1.823534 1.591317 1.470880 1.502656 1.335980 1.551863 1.291313 1.682453 2.345386 1.960357 1.448508 1.549055 1.807415 1.478849 1.719973 1.482801 1.576675 1.485115 1.522821 1.971520 1.707640 1.665518 1.647852 1.750501 1.834008 1.900573 1.775016 2.038361 2.174267 2.370558 2.039392 2.402298 2.733044 2.540584 2.425885 2.522958 2.113853 2.334006 2.436549 2.423531 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5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13260 0.85911 0.96647 0.93341 0.94513 1.15375 1.23784 0.18977 0.39505 0.41065 1.13238 0.85938 0.95351 0.88879 1.12176 1.14179 1.17902 0.35630 0.37632 0.41559 1.13255 0.85915 0.97882 0.84530 1.15823 1.14605 1.06954 0.40324 0.40517 0.22915 1.13248 0.85927 0.96691 0.85853 1.10666 1.07965 1.20757 0.31337 0.39087 0.39767 1.15925 0.83121 0.82597 0.77736 0.99269 1.10225 1.00166 0.24104 0.41924 0.26520 1.15933 0.83106 0.84450 0.70076 0.95406 1.15060 0.92335 0.20383 0.42095 0.11533 1.15907 0.83141 0.81995 0.71938 0.98493 1.18407 0.98466 0.21442 0.50590 0.23655 1.17427 0.81420 0.72837 0.63150 0.88027 0.88756 0.90466 0.09859 0.13259 0.19331 1.17435 0.81414 0.73249 0.57453 0.86737 0.86256 0.86549 0.08717 0.13307 0.04938 1.17447 0.81408 0.75048 0.63973 0.70023 0.90186 0.96474 0.02269 0.14561 0.17934 1.17477 0.81381 0.81620 0.25428 0.80060 0.77332 0.82495 0.15088 0.15595 0.08795 1.17453 0.81458 0.80103 0.12224 0.84597 0.78545 0.85087 0.05467 0.13071 0.09663 0.51344 0.23694 0.50401 0.23030 0.51132 0.25120 0.51638 0.26939 0.50693 0.22521 0.48425 0.18260 0.50070 0.21755 0.49587 0.20670 0.47349 0.14958 0.48624 0.16802 0.49290 0.19970 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O N N N C C C C C H H H H H H H H H H H -0.223766 -0.424834 -0.227195 -0.312992 -0.615878 -0.303758 -0.640336 -0.445320 -0.160569 -0.293226 0.147302 0.323310 0.249614 0.265684 0.237472 0.214226 0.267861 0.333147 0.281751 0.297431 0.376923 0.345748 0.307404 0.00000 -1.45199603e+00 7.34988328e-01 7.17608181e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6906 1.8682 1.8240 4.5208 -43.3679 -69.7280 -73.1733 -10.6453 5.7834 -1.2203 18.7218 -7.6383 -11.0835 -10.6453 5.7834 -1.2203 -114.3502 -42.7095 0.0281 3.6972 11.6434 2.6642 -38.4628 9.0583 -2.0364 -3.6807 -1834.5682 -320.8655 -588.3512 -44.9825 112.8942 195.0140 8.0039 102.2807 -8.4091 -377.1680 -531.0065 -149.2045 -22.3997 9.0660 80.6267 0 -661.4589741 3.864E-9 4.454E-5 13.9192183,-5.6788755,-8.2403428,-7.914547,4.2998152,-0.9072854 C01 [X(C5H11N3O4)] -1.451996 0.7349883 0.7176082 @ -0.000032373 0.000016678 0.000034133 0.000007214 -0.000033233 -0.000001935 0.000024358 -0.000017379 -0.000022671 -0.000018038 0.000009891 0.000003565 -0.000019331 0.000055719 -0.000060112 0.000063714 -0.000103538 -0.000070532 -0.000069941 0.000011369 -0.000012780 -0.000006906 0.000081192 -0.000084524 -0.000110818 -0.000148408 0.000097853 -0.000018966 0.000023827 -0.000021846 0.000011597 0.000110340 0.000020455 0.000100026 0.000012538 0.000079412 -0.000024189 -0.000012564 -0.000000094 0.000042281 -0.000013286 0.000001802 0.000040021 0.000000846 0.000005287 0.000000166 -0.000022360 -0.000009446 -0.000013762 0.000008615 0.000013502 -0.000008944 -0.000018484 0.000040288 0.000023908 0.000001936 0.000035141 0.000016323 0.000003868 -0.000014216 -0.000009405 0.000025363 -0.000008443 -0.000001017 0.000013862 -0.000013790 0.000004080 -0.000006791 -0.000011049 166.07119999999998 AuxInfo=1/0/N:8,10,9,11,12,5,7,6,2,3,4,1/CRV:4.3,5.3,10.1,11.1/rA:23OOO1O1NNNCCCC3C3HHHHHHHHHHH/rB:;;;;s1;;;s5s8;s1s8;s2s3s9;s4s6s7;s8;s8;s9;s10;s10;s5;s5;s6;s2;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000193861 EM64L-G09RevD.01 12-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C5H11N3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 166.07119999999998 0 1 AuxInfo=1/0/N:8,10,9,11,12,5,7,6,2,3,4,1/CRV:4.3,5.3,10.1,11.1/rA:23OOO1O1NNNCCCC3C3HHHHHHHHHHH/rB:;;;;s1;;;s5s8;s1s8;s2s3s9;s4s6s7;s8;s8;s9;s10;s10;s5;s5;s6;s2;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30964.inp" -scrdir="/scratch/" chk=000193861-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 000193861 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000238 0.000063 0.043977 0.015226 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.319113e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 737.8720972453 142 332 142 47 47 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.07119999999998 AuxInfo=1/0/N:8,10,9,11,12,5,7,6,2,3,4,1/CRV:4.3,5.3,10.1,11.1/rA:23OOO1O1NNNCCCC3C3HHHHHHHHHHH/rB:;;;;s1;;;s5s8;s1s8;s2s3s9;s4s6s7;s8;s8;s9;s10;s10;s5;s5;s6;s2;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.382947 0.000000 5.820999 2.322521 0.000000 2.831368 5.616619 4.874584 0.000000 3.957751 3.739826 2.896473 3.086772 0.000000 1.440675 6.404079 6.397302 2.353132 4.143146 0.000000 3.652707 7.829272 7.156195 2.334210 4.975781 2.347617 0.000000 2.479247 2.940009 3.559130 3.250273 2.470733 3.484431 5.168113 0.000000 3.774558 2.438552 2.500506 3.740966 1.460564 4.451120 5.780171 1.558057 0.000000 1.509183 4.337660 4.901343 3.209574 2.947583 2.441851 4.505791 1.539544 2.557946 0.000000 4.956770 1.407640 1.249099 4.607270 2.514071 5.717751 6.854053 2.538459 1.543452 3.911730 0.000000 2.444912 6.480739 5.994546 1.267419 3.867375 1.405335 1.393365 3.780145 4.486590 3.206279 5.575209 0.000000 3.025917 2.540588 3.852709 4.225969 3.417827 4.269485 6.103046 1.102008 2.188044 2.201056 2.709362 4.711095 0.000000 2.446224 3.369622 3.544136 2.550943 2.702004 3.282990 4.631687 1.105214 2.176067 2.144237 2.806932 3.265368 1.791525 0.000000 4.238456 2.608083 3.150511 4.649345 2.114921 4.972229 6.497823 2.182328 1.111904 2.802854 2.123030 5.226166 2.521025 3.086752 0.000000 2.092812 4.603461 5.577106 4.291610 3.785550 3.143391 5.379907 2.214321 3.166579 1.105255 4.460737 4.153960 2.411503 3.019622 3.056953 0.000000 2.133330 4.783217 4.952133 3.050975 2.463741 2.412041 4.168929 2.187390 2.587135 1.102239 4.099474 2.999470 3.060961 2.717374 2.760578 1.814578 0.000000 3.624150 4.227107 3.203558 2.141076 1.029422 3.620283 4.145533 2.568432 2.094610 2.996665 2.981240 3.071373 3.610931 2.382979 2.975373 4.010588 2.578600 0.000000 4.975628 4.015316 2.734044 3.835415 1.023716 5.076090 5.657014 3.395299 2.103249 3.939097 2.702992 4.678363 4.244650 3.608604 2.541631 4.708800 3.380368 1.712844 0.000000 2.039296 7.304595 7.408397 3.265466 5.114674 1.023592 2.568613 4.365603 5.396030 3.174509 6.691144 2.134114 5.043215 4.213659 5.827922 3.625146 3.172234 4.623684 6.035009 0.000000 6.267671 0.995753 2.395987 6.298338 4.475170 7.272502 8.573084 3.848218 3.306011 5.295595 1.973410 7.249614 3.428726 4.118733 3.514357 5.584901 5.734400 4.912197 4.608239 8.189336 0.000000 4.481144 8.134978 7.181693 2.537118 5.164589 3.263778 1.016974 5.676857 6.113888 5.212481 7.055554 2.060624 6.652594 5.047799 6.905435 6.164389 4.813701 4.260304 5.708184 3.579816 8.806860 0.000000 3.968640 8.596373 8.068241 3.264313 5.766312 2.578045 1.017585 5.815745 6.520118 4.942669 7.684398 2.138077 6.699308 5.368520 7.145785 5.676597 4.614039 5.012974 6.474385 2.383063 9.383049 1.754217 0.000000 C5H11N3O4 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 0 166.07119999999998 AuxInfo=1/0/N:8,10,9,11,12,5,7,6,2,3,4,1/CRV:4.3,5.3,10.1,11.1/rA:23OOO1O1NNNCCCC3C3HHHHHHHHHHH/rB:;;;;s1;;;s5s8;s1s8;s2s3s9;s4s6s7;s8;s8;s9;s10;s10;s5;s5;s6;s2;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.7783787 0.4352773 0.3802510 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 22863 LenC2= 4120 LenP2D= 14155. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 3.83D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 140 140 140 140 140 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -661.131929483656 -660.899829723171 0.232099760486 -661.332411948944 -0.432582225773 -661.383454044808 -0.051042095864 -661.449587642553 -0.066133597746 -661.457222864637 -0.007635222083 -661.458840063538 -0.001617198901 -661.458980711297 -0.000140647759 -661.458989155006 -0.000008443709 -661.458940045533 0.000049109473 -661.458939617248 0.000000428285 -661.458940282977 -0.000000665729 -661.458940278039 0.000000004938 -661.458940304105 -0.000000026065 -661.458940305303 -0.000000001198 -661.458940305387 -0.000000000084 -661.458940305408 -0.000000000021 -661.458940305 17 6.585665216964e+02 -3.027901416341e+03 9.700038570941e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089841. IVT= 81028 IEndB= 81028 NGot= 402653184 MDV= 351025376 LenX= 351025376 LenY= 351004771 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652808 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53015687. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 6.20D-15 1.39D-09 XBig12= 1.29D+02 5.50D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.20D-15 1.39D-09 XBig12= 7.33D+01 3.27D+00. 69 vectors produced by pass 2 Test12= 6.20D-15 1.39D-09 XBig12= 1.34D-01 3.87D-02. 69 vectors produced by pass 3 Test12= 6.20D-15 1.39D-09 XBig12= 7.40D-05 1.24D-03. 46 vectors produced by pass 4 Test12= 6.20D-15 1.39D-09 XBig12= 1.30D-08 1.16D-05. 5 vectors produced by pass 5 Test12= 6.20D-15 1.39D-09 XBig12= 9.02D-13 1.15D-07. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 327 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 90.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 119.056 -3.589 92.546 6.530 1.364 61.274 173.091 0.429 177.151 15.290 5.707 98.856 (Enter /mnt/data/applications/G09/g09/l716.exe) PT713.800S 2017-12-12T04:10:43.000+01:00 -18.80552 -18.80449 -18.76202 -18.73655 -14.06710 -14.02987 -13.95834 -10.03814 -10.02581 -9.94343 -9.93820 -9.89269 -1.00921 -0.99563 -0.94569 -0.93003 -0.84516 -0.80195 -0.77835 -0.68801 -0.63487 -0.57785 -0.54778 -0.52623 -0.52241 -0.49629 -0.45855 -0.44724 -0.43225 -0.41275 -0.40439 -0.39140 -0.38836 -0.36873 -0.36039 -0.34985 -0.33646 -0.32325 -0.30283 -0.29610 -0.27022 -0.24670 -0.23526 -0.22552 -0.22283 -0.20687 -0.17238 -0.04511 -0.01724 0.00702 0.03711 0.04155 0.07774 0.08285 0.09634 0.10986 0.12085 0.13543 0.14311 0.14603 0.15518 0.17003 0.18427 0.19462 0.19817 0.22347 0.24890 0.25813 0.26183 0.27688 0.28874 0.29504 0.31159 0.32128 0.32929 0.35640 0.37072 0.37611 0.38393 0.39958 0.42093 0.43534 0.44538 0.44907 0.45602 0.47516 0.48490 0.49205 0.50696 0.52584 0.56407 0.58311 0.59621 0.62070 0.64000 0.66000 0.67614 0.70157 0.73806 0.76112 0.76623 0.80024 0.80288 0.81766 0.82462 0.85294 0.87319 0.88796 0.91100 0.92957 0.94553 0.96071 0.98963 1.01724 1.04286 1.05215 1.06795 1.11315 1.13275 1.19237 1.23295 1.26494 1.31445 1.34840 1.40133 1.49713 1.57404 1.63588 1.68183 1.68704 22.32958 22.39330 22.53403 22.60773 22.66489 31.39353 31.43849 31.50967 41.45537 41.47871 41.53031 41.54434 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O N N N C C C C C H H H H H H H H H H H -0.223808 -0.424833 -0.227173 -0.313073 -0.615966 -0.303829 -0.640353 -0.445311 -0.160361 -0.293185 0.147198 0.323528 0.249618 0.265687 0.237455 0.214219 0.267824 0.333127 0.281755 0.297419 0.376930 0.345734 0.307397 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O O N N N C C C C C -0.223808 -0.047903 -0.227173 -0.313073 -0.001084 -0.006410 0.012778 0.069994 0.077094 0.188859 0.147198 0.323528 0.00000 1.59501081e+00 6.16854257e-01 4.88876905e-01 1.19056340e+02 -3.58868068e+00 9.25458125e+01 6.53033015e+00 1.36409616e+00 6.12736268e+01 -10.8928 -3.3092 -0.0004 0.0002 0.0005 9.5420 33.6214 37.8637 50.6217 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.3338 37.7775 50.5969 88.3151 92.9902 114.9349 153.2742 217.9281 257.1364 264.2250 284.3511 360.5035 369.1168 378.7079 406.8582 456.6525 470.6261 484.6558 499.4521 565.4853 608.5946 642.0268 682.1617 701.3223 722.8727 764.4803 822.2038 882.9979 918.5207 974.2931 998.0618 1023.4780 1035.2595 1066.4856 1075.1494 1151.5100 1176.6509 1230.0533 1248.4946 1290.4217 1303.6869 1312.5050 1324.2790 1336.4637 1355.7717 1436.4339 1453.7008 1468.9292 1597.0730 1643.9580 1659.0557 1665.1719 2949.5023 3005.7508 3021.4975 3085.9860 3105.4007 3417.1309 3505.4314 3512.9967 3543.1329 3570.6084 3696.6096 6.2269 9.0861 4.8946 3.1300 3.6505 5.1905 4.3234 1.9520 2.7191 2.2261 4.2001 1.3023 3.3438 3.4001 3.2534 1.3947 1.2544 2.4173 3.4279 2.0656 1.8702 4.4693 3.0858 5.2004 1.7238 1.6579 4.4419 3.5879 3.3320 2.4468 1.6924 2.8105 2.8693 3.1931 3.3141 1.4810 1.8252 1.2348 1.4808 1.4929 1.3714 1.6088 1.4443 1.3527 1.3341 2.0083 1.0863 1.0894 1.3985 2.1786 8.4203 1.3160 1.0825 1.0594 1.0606 1.1038 1.1059 1.0506 1.0641 1.0780 1.0460 1.0941 1.1044 0.0041 0.0076 0.0074 0.0144 0.0186 0.0404 0.0598 0.0546 0.1059 0.0916 0.2001 0.0997 0.2684 0.2873 0.3173 0.1714 0.1637 0.3345 0.5038 0.3892 0.4081 1.0854 0.8461 1.5070 0.5307 0.5709 1.7692 1.6482 1.6563 1.3685 0.9933 1.7346 1.8119 2.1398 2.2571 1.1570 1.4889 1.1007 1.3600 1.4647 1.3733 1.6329 1.4924 1.4235 1.4448 2.4415 1.3525 1.3849 2.1017 3.4690 13.6552 2.1499 5.5483 5.6392 5.7050 6.1931 6.2836 7.2277 7.7043 7.8386 7.7366 8.2185 8.8915 5.3574 1.2081 7.2487 1.6637 9.8352 15.9270 5.6832 16.6055 7.4571 8.9993 15.3156 59.6762 1.9122 25.4816 21.0336 402.7588 14.8306 68.6790 10.6347 65.2113 69.6145 36.7924 71.3682 27.0770 227.2676 27.4434 28.1571 14.0386 22.1838 8.4636 10.1561 250.0687 22.7634 8.2309 14.2640 6.0432 3.5293 17.9940 2.6287 24.7202 16.3449 110.9462 0.5388 0.4358 5.2552 216.2476 0.9132 31.7120 80.8746 305.7788 238.9318 68.8992 36.9361 45.2372 7.6688 0.2522 21.5970 79.5416 11.7153 14.4393 44.2947 27.8903 39.0816 8 8 8 8 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.04 0.04 0.03 -0.04 -0.11 0.10 0.28 -0.08 -0.12 -0.15 0.04 -0.17 0.13 0.13 0.05 -0.08 -0.08 0.07 -0.20 -0.15 0.07 0.00 0.10 -0.01 0.06 0.06 0.02 -0.02 0.18 -0.03 0.11 -0.05 -0.01 -0.14 -0.05 -0.02 -0.06 0.06 0.00 0.02 0.11 -0.01 0.01 0.04 0.00 0.00 0.23 -0.19 -0.06 0.29 0.06 0.07 0.08 0.01 0.19 0.15 0.15 -0.04 -0.15 0.19 0.01 -0.18 0.05 -0.26 -0.14 0.00 -0.19 -0.23 0.21 -0.04 -0.09 -0.16 -0.24 0.09 0.43 0.10 0.07 -0.35 0.10 -0.09 0.15 -0.02 -0.03 -0.06 0.03 0.03 -0.09 0.10 0.05 0.16 -0.03 -0.03 -0.06 -0.02 -0.01 -0.01 0.00 -0.04 -0.11 -0.04 0.05 0.00 0.08 -0.01 0.08 -0.04 -0.03 -0.04 -0.07 -0.05 -0.07 0.03 0.00 0.00 0.03 -0.04 -0.11 0.02 -0.04 -0.11 -0.01 -0.02 -0.06 0.01 -0.02 -0.02 0.00 0.09 -0.20 -0.23 0.14 0.38 0.14 0.03 0.27 0.07 0.10 0.14 0.01 0.00 -0.02 0.00 0.04 0.07 -0.16 0.02 0.17 0.08 0.04 -0.22 0.11 -0.10 -0.22 -0.02 0.00 0.06 -0.02 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