Gaussian 09 GINC-KIMIK2073 CBGUSER 000273452 EM64L-G09RevD.01 13-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 169.52209999999997 0 1 AuxInfo=1/0/N:7,6,9,10,8,11,1,5,2,3,4/CRV:5.3,6.3,9.1,11.1/rA:21ClO1OO1NCCC3CCC3HHHHHHHHHH/rB:;;;;;s6;s2s5s6;s1s7;s5;s3s4s10;s6;s6;s7;s7;s9;s9;s5;s10;s10;s3;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18156.inp" -scrdir="/scratch/" chk=000273452.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 000273452 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 16 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 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 3 0 0 0 2 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 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 3 3 4 5 5 5 6 6 6 6 7 7 7 9 9 10 10 10 9 8 11 21 11 8 10 18 7 8 12 13 9 14 15 16 17 11 19 20 1.7978 1.218 1.3775 0.996 1.2049 1.4092 1.4696 1.0185 1.5327 1.5134 1.1118 1.1113 1.5183 1.1113 1.1154 1.107 1.1059 1.5146 1.129 1.1193 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 8 8 10 7 7 7 8 8 12 6 6 6 9 9 14 2 2 5 1 1 1 7 7 16 5 5 5 11 11 19 3 3 4 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 21 10 18 18 8 12 13 12 13 13 9 14 15 14 15 15 5 6 6 7 16 17 16 17 17 11 19 20 19 20 20 4 10 10 112.5678 119.3863 121.7215 115.3547 110.3965 110.496 109.6845 109.0894 111.6941 105.3727 112.182 109.5902 109.6772 110.4568 109.6913 104.9953 120.1854 125.1489 114.5307 109.588 107.1059 107.1127 111.6817 112.6918 108.4083 113.5786 109.9287 109.7324 108.648 108.524 106.15 120.1225 111.2528 128.5954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 10 10 18 18 8 8 8 18 18 18 8 8 8 12 12 12 13 13 13 7 7 12 12 13 13 6 6 6 14 14 14 15 15 15 5 5 19 19 20 20 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 8 8 8 8 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 4 10 2 6 2 6 11 19 20 11 19 20 9 14 15 9 14 15 9 14 15 2 5 2 5 2 5 1 16 17 1 16 17 1 16 17 3 4 3 4 3 4 2.0353 -179.7693 9.1736 -174.8353 166.9736 -17.0353 109.3021 -12.6588 -129.0421 -49.8643 -171.8252 71.7914 167.4833 -69.4421 45.3254 46.7201 169.7947 -75.4378 -69.021 54.0537 168.8211 -17.7107 166.5277 103.8889 -71.8726 -140.0336 44.2048 62.1777 -179.3031 -56.9873 -60.4074 58.1118 -179.5725 -175.6724 -57.1532 65.1626 19.7785 -162.2186 142.448 -39.5492 -102.5482 75.4546 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 106 126 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4095 NPrTT= 20360 LenC2= 3688 LenP2D= 12421. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 3.73D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 106 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00043 0.00123 0.00236 0.00351 0.00532 0.00860 0.01822 0.01985 0.03480 0.03872 0.04018 0.04333 0.04735 0.04989 0.05357 0.05482 0.05704 0.06531 0.08548 0.09176 0.10369 0.12294 0.12882 0.13207 0.15653 0.16019 0.16042 0.17069 0.20104 0.21724 0.21845 0.22112 0.23039 0.24259 0.25092 0.26038 0.26319 0.28781 0.29486 0.31004 0.31258 0.31560 0.31846 0.32190 0.32389 0.32504 0.32604 0.32957 0.33082 0.36253 0.39909 0.44680 0.46739 0.48612 0.50503 0.90329 1.04164 RFO step: Lambda=-5.21598561D-08. 1 2 3 0.00177644 0.00000195 0.00000000 0.00000132 0.00000085 0.00000085 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 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 3.60087 2.40240 2.65616 1.87930 2.35421 2.61123 2.76438 1.93098 2.91661 2.89579 2.09626 2.08861 2.87963 2.08930 2.09587 2.07876 2.08135 2.86645 2.09408 2.09290 1.91867 2.10144 2.12456 2.05718 1.93974 1.90476 1.92690 1.87626 1.94789 1.86563 1.98778 1.92116 1.88583 1.91802 1.88636 1.85968 2.11862 2.14525 2.01909 1.94124 1.82285 1.82622 1.96319 1.97069 1.92925 1.97892 1.93790 1.93448 1.88460 1.88887 1.83228 2.13988 1.95600 2.18730 0.00015 -3.13739 -0.02021 3.09947 3.12195 -0.04155 -3.09957 1.05824 -0.97117 0.04147 -2.08390 2.16987 2.92982 -1.19044 0.83385 0.86356 3.02649 -1.23241 -1.18210 0.98083 3.00511 -0.65607 2.50781 1.42730 -1.69201 -2.81541 0.34847 1.09084 3.12871 -0.95617 -1.07378 0.96409 -3.12079 -3.09667 -1.05880 1.13950 -0.02286 3.12291 2.13202 -1.00539 -2.17648 0.96929 -0.00003 0.00009 0.00003 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00007 0.00002 -0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00003 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00006 -0.00001 -0.00005 -0.00004 0.00001 0.00003 -0.00004 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00017 0.00006 0.00002 0.00000 -0.00001 0.00002 -0.00003 0.00000 0.00000 -0.00006 -0.00004 0.00001 0.00004 0.00001 0.00002 0.00001 0.00000 0.00015 0.00000 -0.00003 -0.00008 -0.00011 0.00022 -0.00011 -0.00003 -0.00001 -0.00005 -0.00001 -0.00002 0.00012 -0.00007 0.00007 0.00011 0.00003 -0.00013 -0.00001 -0.00003 -0.00009 0.00012 0.00002 0.00003 0.00006 -0.00002 -0.00010 0.00003 0.00005 -0.00005 0.00006 -0.00015 -0.00001 0.00010 -0.00006 0.00003 0.00003 0.00012 0.00012 0.00014 0.00032 -0.00026 -0.00008 -0.00233 -0.00214 -0.00227 -0.00194 -0.00175 -0.00188 0.00032 0.00037 0.00046 0.00036 0.00040 0.00049 0.00025 0.00029 0.00038 -0.00159 -0.00178 -0.00163 -0.00182 -0.00149 -0.00168 0.00048 0.00053 0.00047 0.00042 0.00047 0.00041 0.00049 0.00053 0.00047 -0.00003 -0.00003 -0.00017 -0.00018 -0.00014 -0.00014 -0.00002 0.00005 0.00005 0.00004 0.00000 -0.00004 0.00008 0.00000 -0.00002 -0.00003 0.00001 0.00000 0.00007 -0.00003 -0.00002 -0.00003 0.00000 0.00005 0.00008 -0.00006 0.00009 0.00002 -0.00014 0.00012 0.00000 -0.00010 0.00006 0.00002 0.00002 -0.00001 -0.00005 -0.00002 -0.00004 -0.00004 0.00011 0.00005 -0.00008 -0.00001 0.00009 -0.00002 0.00007 0.00002 0.00001 -0.00009 0.00001 0.00006 -0.00010 -0.00009 -0.00009 0.00011 0.00012 -0.00004 -0.00001 0.00005 -0.00006 0.00000 -0.00001 -0.00015 0.00000 -0.00015 0.00095 0.00110 0.00107 0.00095 0.00109 0.00106 0.00043 0.00032 0.00034 0.00046 0.00035 0.00038 0.00049 0.00039 0.00041 -0.00014 0.00001 -0.00025 -0.00010 -0.00023 -0.00009 0.00023 0.00031 0.00026 0.00033 0.00041 0.00036 0.00022 0.00030 0.00026 -0.00073 -0.00066 -0.00088 -0.00081 -0.00073 -0.00067 -0.00019 0.00011 0.00008 0.00004 -0.00001 -0.00002 0.00005 0.00000 -0.00001 -0.00010 -0.00002 0.00001 0.00011 -0.00002 0.00000 -0.00002 0.00000 0.00020 0.00008 -0.00010 0.00001 -0.00009 0.00008 0.00001 -0.00003 -0.00012 0.00001 0.00002 0.00000 0.00011 -0.00012 0.00004 0.00007 -0.00001 -0.00002 0.00004 -0.00011 -0.00009 0.00020 0.00001 0.00010 0.00008 -0.00001 -0.00019 0.00005 0.00011 -0.00015 -0.00003 -0.00024 0.00010 0.00022 -0.00010 0.00001 0.00008 0.00006 0.00012 0.00013 0.00017 -0.00027 -0.00023 -0.00139 -0.00104 -0.00120 -0.00100 -0.00066 -0.00081 0.00075 0.00068 0.00080 0.00082 0.00076 0.00087 0.00074 0.00068 0.00079 -0.00173 -0.00177 -0.00187 -0.00191 -0.00173 -0.00177 0.00071 0.00083 0.00073 0.00075 0.00087 0.00077 0.00071 0.00083 0.00073 -0.00076 -0.00070 -0.00105 -0.00099 -0.00087 -0.00081 3.60068 2.40251 2.65624 1.87934 2.35421 2.61121 2.76443 1.93098 2.91660 2.89570 2.09623 2.08862 2.87974 2.08927 2.09587 2.07874 2.08135 2.86665 2.09415 2.09281 1.91868 2.10136 2.12464 2.05719 1.93971 1.90465 1.92691 1.87628 1.94789 1.86574 1.98765 1.92121 1.88590 1.91802 1.88635 1.85973 2.11851 2.14516 2.01930 1.94125 1.82295 1.82630 1.96317 1.97050 1.92930 1.97903 1.93775 1.93446 1.88436 1.88897 1.83249 2.13978 1.95601 2.18739 0.00021 -3.13727 -0.02008 3.09964 3.12168 -0.04178 -3.10095 1.05720 -0.97237 0.04047 -2.08456 2.16905 2.93057 -1.18975 0.83465 0.86438 3.02724 -1.23154 -1.18136 0.98150 3.00590 -0.65779 2.50604 1.42543 -1.69392 -2.81714 0.34670 1.09155 3.12955 -0.95544 -1.07303 0.96496 -3.12002 -3.09596 -1.05797 1.14023 -0.02362 3.12222 2.13097 -1.00638 -2.17736 0.96848 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000085 0.000018 0.007159 0.001776 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.880407e-08 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 3 3 4 5 5 5 6 6 6 6 7 7 7 9 9 10 10 10 9 8 11 21 11 8 10 18 7 8 12 13 9 14 15 16 17 11 19 20 1.9055 1.2713 1.4056 0.9945 1.2458 1.3818 1.4628 1.0218 1.5434 1.5324 1.1093 1.1052 1.5238 1.1056 1.1091 1.1 1.1014 1.5169 1.1081 1.1075 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 11 8 8 10 7 7 7 8 8 12 6 6 6 9 9 14 2 2 5 1 1 1 7 7 16 5 5 5 11 11 19 3 3 4 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 21 10 18 18 8 12 13 12 13 13 9 14 15 14 15 15 5 6 6 7 16 17 16 17 17 11 19 20 19 20 20 4 10 10 109.9316 120.4039 121.7282 117.8679 111.1387 109.1348 110.4032 107.5018 111.6059 106.8928 113.8913 110.0744 108.0502 109.8946 108.0807 106.552 121.3882 122.9138 115.6855 111.225 104.4416 104.6349 112.4823 112.9122 110.538 113.3837 111.0335 110.8378 107.9799 108.2243 104.9818 122.6058 112.0704 125.3233 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 21 21 10 10 18 18 8 8 8 18 18 18 8 8 8 12 12 12 13 13 13 7 7 12 12 13 13 6 6 6 14 14 14 15 15 15 5 5 19 19 20 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 11 11 8 8 8 8 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 4 10 2 6 2 6 11 19 20 11 19 20 9 14 15 9 14 15 9 14 15 2 5 2 5 2 5 1 16 17 1 16 17 1 16 17 3 4 3 4 3 0.0089 -179.7593 -1.1582 177.5863 178.8746 -2.3809 -177.5921 60.6328 -55.6442 2.3763 -119.3988 124.3243 167.8664 -68.207 47.7761 49.4784 173.405 -70.6119 -67.7294 56.1972 172.1803 -37.5899 143.6868 81.7784 -96.9449 -161.3111 19.9656 62.5006 179.2621 -54.7844 -61.5231 55.2385 -178.808 -177.4263 -60.6647 65.2888 -1.3095 178.9298 122.156 -57.6047 -124.7033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 169.52209999999997 AuxInfo=1/0/N:7,6,9,10,8,11,1,5,2,3,4/CRV:5.3,6.3,9.1,11.1/rA:21ClO1OO1NCCC3CCC3HHHHHHHHHH/rB:;;;;;s6;s2s5s6;s1s7;s5;s3s4s10;s6;s6;s7;s7;s9;s9;s5;s10;s10;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.313086 0.000000 6.719501 4.292385 0.000000 8.406122 4.575354 2.239458 0.000000 5.407654 2.279350 2.641486 3.641761 0.000000 3.150756 2.428222 4.499239 5.794310 2.459060 0.000000 2.714309 2.808091 5.634951 6.740451 3.770918 1.532662 0.000000 4.592808 1.218018 3.670972 4.516557 1.409194 1.513370 2.501218 0.000000 1.797822 4.270102 6.823812 8.141002 4.984823 2.532049 1.518261 3.849242 0.000000 6.801269 2.758428 2.388371 2.454123 1.469597 3.828434 4.966436 2.485549 6.303194 0.000000 7.339725 3.783240 1.377523 1.204873 2.496920 4.698732 5.765557 3.495368 7.110496 1.514641 0.000000 3.383926 3.040583 5.108665 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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 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 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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|21 H 1S|2S 0.74381 1.22407 0.97354 1.01245 1.07849 0.92338 1.80271 1.78302 1.80302 0.22755 0.22880 0.22771 0.92007 0.67398 0.92263 0.97957 0.53193 0.97903 1.13242 0.85927 0.97000 0.83591 1.30563 1.05850 1.05360 0.44219 0.25149 0.32611 1.13230 0.85948 0.94911 0.86912 1.23153 1.01266 1.22525 0.45905 0.22246 0.47709 1.13246 0.85921 0.97640 0.82771 1.06499 1.29836 1.04567 0.24109 0.43773 0.31056 1.15919 0.83114 0.82462 0.72331 0.93212 1.03724 1.13338 0.09621 0.24357 0.40177 1.17422 0.81419 0.72339 0.65049 0.86670 0.92282 0.90542 0.09972 0.19177 0.16957 1.17427 0.81429 0.72383 0.59588 0.84139 0.93011 0.89821 -0.00373 0.23278 0.13335 1.17454 0.81409 0.79417 0.22323 0.89981 0.82900 0.76427 0.04520 0.08104 0.10652 1.17437 0.81414 0.72875 0.78145 0.93614 0.72224 0.96865 0.15865 0.05748 0.29263 1.17424 0.81428 0.72887 0.67115 0.79405 0.93043 0.93912 0.04832 0.16241 0.19565 1.17462 0.81399 0.81570 0.19082 0.84507 0.82376 0.78963 0.10757 0.08461 0.14743 0.50577 0.25550 0.50534 0.24991 0.50811 0.25412 0.50297 0.24933 0.51018 0.21477 0.50985 0.23323 0.49277 0.18593 0.48682 0.22112 0.50181 0.23826 0.46770 0.14409 0.4758 1.5481 -2.1614 2.7009 -79.4836 -73.2175 -70.3776 -13.2290 4.4470 3.4143 -5.1241 1.1421 3.9820 -13.2290 4.4470 3.4143 -67.7563 1.5001 8.0594 -63.7459 -31.9553 -15.8626 -33.7583 -5.1567 5.0585 -7.8778 -4116.7371 -510.2974 -193.3093 -337.4935 109.0888 -151.1813 17.2629 6.5441 -2.3860 -677.8549 -650.4930 -120.8772 20.7035 -18.3194 -42.1222 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 169.52209999999997 AuxInfo=1/0/N:7,6,9,10,8,11,1,5,2,3,4/CRV:5.3,6.3,9.1,11.1/rA:21ClO1OO1NCCC3CCC3HHHHHHHHHH/rB:;;;;;s6;s2s5s6;s1s7;s5;s3s4s10;s6;s6;s7;s7;s9;s9;s5;s10;s10;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.559678 0.000000 7.177629 4.851066 0.000000 8.976986 5.208759 2.326975 0.000000 5.456340 2.314184 2.626068 3.674893 0.000000 3.300039 2.466077 4.784151 6.141401 2.468427 0.000000 2.838211 2.916104 6.111400 7.320025 3.706308 1.543405 0.000000 4.757925 1.271297 4.002363 4.892279 1.381802 1.532389 2.536957 0.000000 1.905499 4.341124 7.234054 8.659571 4.992938 2.570841 1.523836 3.903733 0.000000 6.889126 2.789955 2.424616 2.457253 1.462846 3.839799 4.937642 2.468864 6.321549 0.000000 7.740907 4.289463 1.405580 1.245797 2.490407 4.944258 6.167654 3.783536 7.465945 1.516862 0.000000 3.556887 2.910750 5.191647 6.550225 3.010693 1.109291 2.176015 2.145032 2.741089 4.313531 5.375125 0.000000 2.922923 3.345201 4.406018 6.102402 2.577604 1.105244 2.189305 2.194780 2.898589 4.035431 4.862088 1.778938 0.000000 3.030274 3.213839 6.102166 7.273394 3.840354 2.185379 1.105608 2.854351 2.165888 4.981419 6.153678 3.093052 2.506464 0.000000 3.814598 2.532887 6.578013 7.481814 4.005773 2.161703 1.109088 2.661033 2.145041 5.031728 6.410332 2.557751 3.084342 1.775136 0.000000 2.426212 4.967069 8.164752 9.498959 5.870286 3.534914 2.194117 4.719454 1.100031 7.130873 8.331666 3.775882 3.889953 2.508920 2.516510 0.000000 2.429927 4.594588 7.515407 8.943614 5.284531 2.830920 2.200456 4.183851 1.101405 6.610856 7.752572 2.545304 3.259380 3.105256 2.553827 1.809219 0.000000 5.192347 3.237646 2.155893 3.835172 1.021830 2.633969 3.988060 2.106797 5.087734 2.140439 2.589515 3.136594 2.313764 4.096923 4.518886 6.031124 5.377941 0.000000 7.178261 2.805161 3.157089 2.765609 2.128735 4.234263 5.046141 2.798956 6.522547 1.108137 2.136953 4.880541 4.492662 4.897574 5.049036 7.202906 6.945402 2.875811 0.000000 7.416660 2.752688 3.175255 2.757583 2.125829 4.187083 5.280575 2.762833 6.640659 1.107518 2.139681 4.436241 4.588398 5.495905 5.185337 7.451020 6.785635 2.896812 1.757583 0.000000 7.972919 5.828901 0.994485 2.418618 3.620354 5.737137 7.069459 4.996645 8.151581 3.291757 1.979316 6.114520 5.287006 7.032137 7.564718 9.089084 8.427649 3.106102 3.944027 3.961049 0.000000 2.0174016 0.2946422 0.2608804 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= 134 134 134 134 134 MxSgAt= 21 MxSgA2= 21. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4095 NPrTT= 20360 LenC2= 3635 LenP2D= 12180. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 3.46D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 133 133 133 133 133 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -974.143870606309 -974.018641134724 0.125229471585 -974.315106232175 -0.296465097451 -974.285798091096 0.029308141079 -974.390755488257 -0.104957397161 -974.423216601947 -0.032461113690 -974.423477751734 -0.000261149787 -974.423709865673 -0.000232113938 -974.423717621952 -0.000007756280 -974.423741664287 -0.000024042335 -974.423741649432 0.000000014855 -974.423741758609 -0.000000109177 -974.423741815933 -0.000000057324 -974.423741841795 -0.000000025862 -974.423741842329 -0.000000000534 -974.423741842351 -0.000000000022 -974.423741842363 -0.000000000012 -974.423741842 17 9.712910228937e+02 -3.656997826359e+03 1.031823799016e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418556. IVT= 77380 IEndB= 77380 NGot= 402653184 MDV= 356577369 LenX= 356577369 LenY= 356557884 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.87208437e-01 6.09052725e-01 -8.50379567e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 8 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.008295465 0.036929822 -0.001516115 -0.003613537 -0.057631266 0.040272182 0.017784166 0.024840226 -0.006330679 -0.058428608 -0.023121978 0.032266196 -0.004398725 -0.006171191 0.007664221 0.005525126 0.006440315 -0.001584797 -0.001445854 -0.009405597 0.005235892 -0.009951535 0.052773985 -0.044634292 0.004927206 -0.031702944 0.003696416 0.002352557 -0.016679873 -0.006797476 0.036723481 0.009455387 -0.021970377 -0.000838680 -0.001684607 0.001791666 -0.002091084 -0.003292574 -0.000054633 0.002017121 -0.000220099 -0.003044110 0.000674893 0.004776958 -0.002681439 -0.002489318 0.001285822 -0.001818269 -0.002180392 0.000001513 0.001748941 0.004722864 0.002079016 -0.000765010 0.003104195 0.014338877 -0.007037545 0.000336020 0.001993458 0.006512792 -0.001025361 -0.005005248 -0.000953563 0.058428608 0.018380113 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -974.438793539212 -974.438852434526 -0.000058895314 -974.438852745625 -0.000000311099 -974.438864748045 -0.000012002420 -974.438864198573 0.000000549471 -974.438864899738 -0.000000701165 -974.438864886972 0.000000012766 -974.438864912974 -0.000000026002 -974.438864913901 -0.000000000926 -974.438864913964 -0.000000000063 -974.438864913987 -0.000000000023 -974.438864914 11 9.708024129541e+02 -3.621962255438e+03 1.014528944851e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418556. IVT= 77380 IEndB= 77380 NGot= 402653184 MDV= 356577369 LenX= 356577369 LenY= 356557884 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.683989 -18.840042 -18.791891 -18.739355 -14.040126 -10.066757 -10.008695 -9.970451 -9.960198 -9.918288 -9.915488 -9.162688 -6.988183 -6.975032 -6.974761 -1.043939 -0.964995 -0.954009 -0.858851 -0.774029 -0.724891 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6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 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 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 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|21 H 1S|2S 0.74382 1.22405 0.97383 1.01265 1.07825 0.93147 1.80225 1.78330 1.80196 0.22793 0.22936 0.22810 0.91023 0.67020 0.90547 0.99458 0.59943 0.97758 1.13252 0.85920 0.97216 0.86042 1.31211 1.03226 1.03354 0.46224 0.22027 0.39172 1.13235 0.85943 0.95171 0.88254 1.18315 1.00201 1.26533 0.42047 0.22855 0.52290 1.13256 0.85912 0.98005 0.85340 1.06261 1.29077 1.01759 0.20892 0.44244 0.36643 1.15915 0.83115 0.82525 0.70692 0.94344 0.99391 1.18001 0.09857 0.17574 0.48286 1.17425 0.81419 0.72425 0.66041 0.85912 0.91164 0.91271 0.09361 0.17410 0.18568 1.17427 0.81430 0.72640 0.59415 0.83706 0.91716 0.91480 0.00137 0.18130 0.17413 1.17457 0.81413 0.79141 0.24741 0.89107 0.85477 0.72541 0.04445 0.02282 0.16789 1.17449 0.81410 0.73357 0.78293 0.93256 0.68391 0.95620 0.15487 0.09571 0.25385 1.17423 0.81431 0.73696 0.62913 0.77937 0.91247 0.98204 0.02103 0.11611 0.22177 1.17469 0.81396 0.81137 0.23962 0.89599 0.81242 0.71191 0.08653 0.09654 0.17448 0.50697 0.26240 0.51029 0.25537 0.51049 0.25381 0.50351 0.24293 0.51169 0.21546 0.51071 0.23227 0.48420 0.16131 0.50163 0.21806 0.50124 0.21721 0.46820 0.13609 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl O O O N C C C C C C H H H H H H H H H H -0.094454 -0.276458 -0.448443 -0.213893 -0.397007 -0.509954 -0.334923 0.266060 -0.582192 -0.387407 0.182493 0.230635 0.234346 0.235703 0.253563 0.272850 0.257020 0.354488 0.280316 0.281547 0.395709 0.00000 -3.56844661e-02 8.24183540e-01 -2.76829992e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0907 2.0949 -0.7036 2.2117 -81.8283 -75.5631 -70.2529 -15.7675 -1.4948 -1.5827 -5.9469 0.3183 5.6285 -15.7675 -1.4948 -1.5827 -56.3687 14.3888 16.3351 -70.9444 -28.8235 -5.4445 -36.0545 -10.2230 6.2396 -0.6511 -4684.1518 -600.8494 -123.9241 -390.7713 -101.0888 -134.6148 -22.9632 -86.4798 -14.9948 -719.7319 -692.7890 -124.4318 -23.1944 -16.8577 -23.1900 0 -974.4388649 5.327E-9 2.888E-5 -4.4213396,0.2366582,4.1846814,-11.7227828,-1.1113414,-1.1766706 C01 [X(C6H10Cl1N1O3)] -0.0356845 0.8241835 -0.27683 @ -0.000004295 -0.000030118 -0.000001449 -0.000012675 -0.000084336 0.000001976 0.000008072 0.000027542 0.000000837 -0.000008261 0.000024100 -0.000006837 0.000003826 -0.000030767 0.000006946 0.000006025 -0.000020690 -0.000009814 -0.000041734 -0.000020362 0.000011947 0.000030701 0.000124866 -0.000000392 0.000049751 0.000044249 0.000007582 0.000021862 -0.000057537 -0.000068803 -0.000054401 -0.000023470 0.000027512 0.000007201 -0.000009238 0.000003685 -0.000005320 0.000000245 0.000002326 -0.000000078 0.000001168 -0.000008802 0.000003459 0.000000051 0.000004020 -0.000008634 -0.000005856 -0.000003860 -0.000014856 -0.000002878 0.000000086 0.000006152 -0.000001257 -0.000008985 -0.000009268 0.000018701 0.000037841 0.000034479 0.000029540 0.000005677 -0.000012005 0.000016047 -0.000001492 169.52209999999997 AuxInfo=1/0/N:7,6,9,10,8,11,1,5,2,3,4/CRV:5.3,6.3,9.1,11.1/rA:21ClO1OO1NCCC3CCC3HHHHHHHHHH/rB:;;;;;s6;s2s5s6;s1s7;s5;s3s4s10;s6;s6;s7;s7;s9;s9;s5;s10;s10;s3;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000273452 EM64L-G09RevD.01 13-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C6H10ClNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 169.52209999999997 0 1 AuxInfo=1/0/N:7,6,9,10,8,11,1,5,2,3,4/CRV:5.3,6.3,9.1,11.1/rA:21ClO1OO1NCCC3CCC3HHHHHHHHHH/rB:;;;;;s6;s2s5s6;s1s7;s5;s3s4s10;s6;s6;s7;s7;s9;s9;s5;s10;s10;s3;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24063.inp" -scrdir="/scratch/" chk=000273452-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 000273452 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 16 16 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 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 3 0 0 0 2 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 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| 0.000135 0.000035 0.058352 0.021759 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.276383e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 662.1920162984 138 316 138 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 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 169.52209999999997 AuxInfo=1/0/N:7,6,9,10,8,11,1,5,2,3,4/CRV:5.3,6.3,9.1,11.1/rA:21ClO1OO1NCCC3CCC3HHHHHHHHHH/rB:;;;;;s6;s2s5s6;s1s7;s5;s3s4s10;s6;s6;s7;s7;s9;s9;s5;s10;s10;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.559678 0.000000 7.177629 4.851066 0.000000 8.976986 5.208758 2.326976 0.000000 5.456340 2.314183 2.626069 3.674894 0.000000 3.300040 2.466077 4.784150 6.141401 2.468426 0.000000 2.838212 2.916105 6.111400 7.320025 3.706308 1.543406 0.000000 4.757924 1.271297 4.002363 4.892280 1.381802 1.532388 2.536957 0.000000 1.905500 4.341124 7.234054 8.659571 4.992937 2.570841 1.523836 3.903733 0.000000 6.889126 2.789954 2.424615 2.457254 1.462846 3.839798 4.937642 2.468864 6.321548 0.000000 7.740906 4.289463 1.405579 1.245798 2.490407 4.944257 6.167654 3.783536 7.465944 1.516863 0.000000 3.556887 2.910751 5.191647 6.550226 3.010693 1.109291 2.176015 2.145032 2.741088 4.313531 5.375125 0.000000 2.922924 3.345200 4.406017 6.102402 2.577604 1.105244 2.189306 2.194780 2.898590 4.035430 4.862087 1.778938 0.000000 3.030274 3.213839 6.102166 7.273394 3.840354 2.185380 1.105609 2.854350 2.165888 4.981418 6.153677 3.093053 2.506464 0.000000 3.814598 2.532888 6.578013 7.481814 4.005773 2.161703 1.109088 2.661032 2.145040 5.031728 6.410332 2.557751 3.084341 1.775136 0.000000 2.426213 4.967069 8.164751 9.498959 5.870286 3.534915 2.194117 4.719453 1.100031 7.130873 8.331665 3.775882 3.889953 2.508920 2.516509 0.000000 2.429927 4.594589 7.515407 8.943615 5.284531 2.830921 2.200456 4.183851 1.101405 6.610856 7.752572 2.545304 3.259381 3.105256 2.553827 1.809219 0.000000 5.192347 3.237646 2.155893 3.835173 1.021830 2.633968 3.988060 2.106797 5.087734 2.140440 2.589515 3.136595 2.313763 4.096922 4.518886 6.031123 5.377941 0.000000 7.178261 2.805161 3.157089 2.765610 2.128735 4.234262 5.046141 2.798956 6.522547 1.108137 2.136953 4.880542 4.492662 4.897574 5.049036 7.202906 6.945402 2.875811 0.000000 7.416660 2.752687 3.175256 2.757583 2.125829 4.187083 5.280575 2.762834 6.640659 1.107518 2.139682 4.436242 4.588397 5.495905 5.185338 7.451020 6.785635 2.896813 1.757583 0.000000 7.972919 5.828901 0.994485 2.418619 3.620355 5.737136 7.069459 4.996645 8.151580 3.291758 1.979316 6.114520 5.287005 7.032137 7.564718 9.089084 8.427649 3.106102 3.944027 3.961050 0.000000 C6H10ClNO3 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 0 169.52209999999997 AuxInfo=1/0/N:7,6,9,10,8,11,1,5,2,3,4/CRV:5.3,6.3,9.1,11.1/rA:21ClO1OO1NCCC3CCC3HHHHHHHHHH/rB:;;;;;s6;s2s5s6;s1s7;s5;s3s4s10;s6;s6;s7;s7;s9;s9;s5;s10;s10;s3;/rC:;;;;;;;;;;;;;;;;;;;;; 2.0174015 0.2946422 0.2608804 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4095 NPrTT= 20360 LenC2= 3635 LenP2D= 12180. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 3.46D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 133 133 133 133 133 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -974.149238318216 -973.916652826848 0.232585491368 -974.314861525828 -0.398208698979 -974.318475558626 -0.003614032798 -974.429343505096 -0.110867946471 -974.436598756744 -0.007255251648 -974.438683265837 -0.002084509093 -974.438861458939 -0.000178193102 -974.438867860482 -0.000006401543 -974.438864635637 0.000003224845 -974.438864582172 0.000000053464 -974.438864723225 -0.000000141052 -974.438864776560 -0.000000053335 -974.438864820043 -0.000000043483 -974.438864820775 -0.000000000732 -974.438864820783 -0.000000000008 -974.438864820793 -0.000000000010 -974.438864821 17 9.708024480252e+02 -3.621962316787e+03 1.014528987643e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418784. IVT= 77608 IEndB= 77608 NGot= 939524096 MDV= 893448053 LenX= 893448053 LenY= 893428568 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47347530. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 6.48D-15 1.52D-09 XBig12= 1.41D+02 4.51D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.48D-15 1.52D-09 XBig12= 7.89D+01 3.21D+00. 63 vectors produced by pass 2 Test12= 6.48D-15 1.52D-09 XBig12= 1.88D-01 9.91D-02. 63 vectors produced by pass 3 Test12= 6.48D-15 1.52D-09 XBig12= 1.56D-04 1.55D-03. 40 vectors produced by pass 4 Test12= 6.48D-15 1.52D-09 XBig12= 2.14D-08 2.02D-05. 5 vectors produced by pass 5 Test12= 6.48D-15 1.52D-09 XBig12= 1.78D-12 1.43D-07. 2 vectors produced by pass 6 Test12= 6.48D-15 1.52D-09 XBig12= 3.16D-16 2.79D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 299 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 89.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 113.897 0.222 97.187 2.413 -1.575 56.720 159.693 -7.093 191.941 6.506 -4.369 89.180 (Enter /mnt/data/applications/G09/g09/l716.exe) PT571.300S 2018-03-13T07:56:41.000+01:00 -100.68398 -18.84004 -18.79189 -18.73936 -14.04012 -10.06676 -10.00869 -9.97045 -9.96020 -9.91829 -9.91549 -9.16268 -6.98818 -6.97503 -6.97476 -1.04394 -0.96500 -0.95401 -0.85885 -0.77403 -0.72489 -0.69917 -0.63808 -0.59283 -0.55825 -0.53436 -0.49736 -0.45652 -0.44695 -0.43607 -0.43027 -0.41577 -0.40863 -0.38692 -0.37744 -0.36868 -0.35430 -0.34286 -0.33756 -0.31646 -0.30608 -0.30093 -0.26017 -0.25296 -0.25056 -0.23024 -0.21049 -0.07482 -0.03408 -0.02622 0.01107 0.05912 0.08509 0.08672 0.10246 0.11358 0.11640 0.14037 0.14803 0.15032 0.15820 0.16341 0.17894 0.18247 0.20675 0.21351 0.22260 0.24271 0.24612 0.26228 0.27733 0.28266 0.28756 0.29814 0.30211 0.33179 0.33959 0.36700 0.37739 0.38399 0.42063 0.43080 0.43721 0.45374 0.48182 0.49378 0.50606 0.55408 0.57591 0.58598 0.58919 0.63830 0.64867 0.67079 0.70727 0.71129 0.73901 0.75836 0.76851 0.79023 0.80904 0.82561 0.85345 0.86567 0.89093 0.90076 0.93415 0.94725 0.97712 1.00849 1.04874 1.06570 1.08969 1.10062 1.14050 1.16834 1.23710 1.25176 1.37430 1.41652 1.55604 1.64829 1.68497 5.90413 5.91583 5.93435 8.65487 22.35248 22.40317 22.50849 22.55506 22.60489 22.64622 31.47840 41.41618 41.50143 41.55401 217.52666 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 Cl O O O N C C C C C C H H H H H H H H H H -0.094484 -0.276463 -0.448422 -0.213886 -0.397029 -0.509953 -0.334904 0.266127 -0.582193 -0.387460 0.182476 0.230628 0.234332 0.235702 0.253561 0.272854 0.257020 0.354487 0.280329 0.281569 0.395708 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl O O O N C C C C C C -0.094484 -0.276463 -0.052714 -0.213886 -0.042542 -0.044993 0.154359 0.266127 -0.052319 0.174439 0.182476 0.00000 -2.67341601e-02 -8.07502826e-01 3.23063701e-01 1.13896766e+02 2.21932135e-01 9.71866558e+01 2.41346616e+00 -1.57499221e+00 5.67195434e+01 -4.8319 -3.9498 -0.0021 -0.0018 -0.0018 5.0919 20.2442 34.4809 41.5604 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.1800 34.4427 41.5529 53.4640 86.2020 117.3093 176.2432 218.4131 234.3680 267.4760 333.2096 414.7374 491.3949 512.5986 543.5617 576.5543 592.8693 614.0477 652.3201 703.8303 783.8280 824.5639 861.0233 951.9797 968.9416 979.4593 1027.8247 1078.2324 1086.0660 1123.7926 1131.5634 1185.3954 1211.4039 1225.4778 1264.0316 1287.8972 1300.4526 1314.0671 1338.9389 1367.7654 1443.3080 1452.0582 1455.7641 1459.2118 1480.5418 1610.4790 1685.6937 2980.8518 2989.8686 2991.0522 3028.0681 3041.1627 3051.3201 3066.4950 3134.9383 3531.6659 3554.6107 4.3524 5.3082 7.1576 5.9710 3.2780 6.2082 3.4552 3.5127 2.3668 7.2001 4.7937 3.3559 1.8662 4.4620 4.1567 2.6216 2.8800 1.4352 1.4505 3.8910 1.7814 3.3101 1.6681 4.6582 2.2592 2.0354 1.6505 2.2375 2.1761 2.6126 1.4160 1.4368 1.0850 1.5708 1.2175 1.2771 1.8163 1.4546 1.5335 1.6496 1.0810 1.1030 1.0928 1.0945 2.1892 6.8112 9.2542 1.0622 1.0621 1.0608 1.0988 1.0895 1.0673 1.0971 1.1109 1.0644 1.0785 0.0010 0.0037 0.0073 0.0101 0.0144 0.0503 0.0632 0.0987 0.0766 0.3035 0.3136 0.3401 0.2655 0.6908 0.7236 0.5135 0.5964 0.3188 0.3636 1.1357 0.6448 1.3260 0.7286 2.4873 1.2497 1.1504 1.0273 1.5327 1.5123 1.9440 1.0683 1.1895 0.9381 1.3899 1.1461 1.2481 1.8098 1.4799 1.6197 1.8182 1.3268 1.3702 1.3645 1.3732 2.8273 10.4084 15.4933 5.5610 5.5940 5.5913 5.9360 5.9367 5.8549 6.0780 6.4327 7.8223 8.0292 0.6484 4.2247 8.5769 4.6423 0.2282 4.4273 7.0150 7.2169 2.9874 4.0720 5.2213 10.9014 48.7441 16.4408 44.4145 16.2168 29.5185 22.6162 207.1489 0.0904 11.1364 26.6511 6.9798 38.2574 12.3019 1.1620 1.2982 198.2389 37.3091 7.1442 2.7645 2.0752 0.0233 32.8562 11.0620 24.5404 13.1956 39.6095 12.8503 3.9879 3.1094 9.2602 24.9992 11.3920 396.6469 154.1849 265.1668 5.3338 21.5198 19.1017 4.7998 10.5549 9.9367 38.8960 18.4701 33.3619 63.9620 17 8 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.10 0.06 -0.01 0.01 -0.06 -0.02 -0.09 0.02 0.04 -0.07 0.09 0.20 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