Gaussian 09 GINC-KIMIK2023 CBGUSER 000290114 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 154.10179999999997 0 1 AuxInfo=1/0/N:12,7,8,9,10,6,4,5,11,3,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,12.1/rA:23OO1NC3C3CC3C3C3C3C3CHHHHHHHHHHH/rB:;;;s3;s4;s4;s4;s5s7;s5s8;s1s2s6;s3;s6;s6;s7;s8;s9;s10;s3;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7417.inp" -scrdir="/scratch/" chk=000290114.chk nprocshared=4 mem=7GB #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 000290114 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 10 12 12 12 11 23 11 5 12 19 6 7 8 9 10 11 13 14 9 15 10 16 17 18 20 21 22 1.3789 0.9936 1.2075 1.4173 1.4823 1.0215 1.5027 1.4006 1.4062 1.4103 1.4175 1.502 1.1153 1.1145 1.3945 1.0901 1.3889 1.0934 1.0861 1.087 1.1023 1.105 1.1026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 11 5 5 12 6 6 7 3 3 9 4 4 4 11 11 13 4 4 9 4 4 10 5 5 7 5 5 8 1 1 2 3 3 3 20 20 21 1 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 23 12 19 19 7 8 8 9 10 10 11 13 14 13 14 14 9 15 15 10 16 16 7 17 17 8 18 18 2 6 6 20 21 22 21 22 22 112.9047 118.6339 114.487 112.1865 120.3947 120.1557 119.4448 122.2628 118.1481 119.4124 111.1797 109.8851 111.2804 108.7608 110.0477 105.5054 120.698 120.0975 119.2044 120.5883 119.5067 119.8958 119.8915 120.5947 119.5104 119.9582 120.3139 119.725 119.5975 109.6789 130.7075 113.84 109.7893 109.1863 108.2102 108.5497 107.0379 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 23 23 12 12 19 19 5 5 5 19 19 19 7 7 7 8 8 8 6 6 8 8 6 6 7 7 3 3 10 10 3 3 9 9 4 4 13 13 14 14 4 4 15 15 4 4 16 16 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 5 5 5 5 12 12 12 12 12 12 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 9 9 9 9 10 10 10 10 2 6 9 10 9 10 20 21 22 20 21 22 11 13 14 11 13 14 9 15 9 15 10 16 10 16 7 17 7 17 8 18 8 18 1 2 1 2 1 2 5 17 5 17 5 18 5 18 1.5057 -179.7999 25.0495 -159.8142 161.2225 -23.6412 56.6974 -64.7754 178.1654 -80.4128 158.1144 41.0551 -121.5634 117.977 1.4922 59.2391 -61.2205 -177.7053 -178.7905 1.2972 0.4127 -179.4996 178.9686 -2.134 -0.2365 178.6609 174.3063 -5.0241 -0.7706 179.899 -174.3346 5.0501 0.9444 -179.6709 119.3271 -62.1704 -119.5516 58.9508 -4.4333 174.0692 0.0952 179.4328 -179.9917 -0.6541 -0.4425 -179.8308 -179.3356 1.276 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 118 138 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= 4134 LenP2D= 14442. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 6.41D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00069 0.00126 0.00427 0.00713 0.01305 0.01515 0.01928 0.01971 0.02010 0.02024 0.02084 0.02091 0.02114 0.02123 0.02180 0.04198 0.05395 0.06595 0.06961 0.07223 0.09863 0.13101 0.15658 0.15746 0.15985 0.15994 0.16002 0.16010 0.16030 0.16131 0.16261 0.21914 0.22066 0.22192 0.23036 0.23711 0.24740 0.25023 0.25465 0.26142 0.32008 0.32126 0.32807 0.32904 0.33205 0.33405 0.33552 0.34117 0.34503 0.34882 0.35223 0.35795 0.40422 0.41209 0.42608 0.44200 0.44332 0.45378 0.45747 0.48228 0.49001 0.52700 0.96925 RFO step: Lambda=-4.13140691D-08. 1 2 3 0.00152573 0.00000151 0.00000000 0.00000341 0.00000320 0.00000320 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 2.65411 1.88253 2.36401 2.63739 2.75748 1.92321 2.89156 2.67242 2.68462 2.69447 2.70121 2.87384 2.08756 2.08129 2.66646 2.07302 2.65398 2.07222 2.06807 2.07457 2.09708 2.09667 2.08362 1.90345 2.15980 2.05486 2.06831 2.11466 2.10790 2.06058 2.12703 2.09363 2.06252 1.93398 1.92804 1.92710 1.87004 1.90362 1.89979 2.12212 2.08408 2.07698 2.11389 2.08516 2.08409 2.09893 2.09980 2.08445 2.10829 2.08444 2.09046 2.12717 1.94573 2.21005 1.95536 1.95327 1.90732 1.88122 1.88231 1.88158 0.03838 -3.08154 0.00903 -3.13385 3.12775 -0.01513 1.05551 -1.05982 3.14055 -2.06305 2.10482 0.02200 -1.91016 2.30330 0.20092 1.22068 -0.84903 -2.95141 3.14071 0.00071 0.00958 -3.13042 -3.13974 -0.00872 -0.00857 3.12246 3.13799 -0.00240 -0.00234 3.14045 -3.13705 0.00408 0.00331 -3.13875 1.70846 -1.41019 -2.47020 0.69433 -0.41645 2.74808 -0.00421 3.13620 3.13580 -0.00699 0.00223 -3.13890 -3.12880 0.01326 0.00005 0.00000 0.00008 0.00006 0.00004 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00003 0.00000 0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00003 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00006 0.00000 0.00003 0.00006 0.00005 0.00003 -0.00004 -0.00008 0.00018 -0.00003 -0.00003 0.00000 0.00001 0.00004 -0.00001 0.00003 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00017 -0.00013 0.00009 0.00002 0.00001 -0.00002 -0.00002 -0.00003 0.00005 -0.00004 0.00002 0.00004 -0.00011 -0.00008 0.00017 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00003 0.00004 -0.00002 0.00002 0.00000 0.00010 -0.00003 -0.00007 0.00008 -0.00010 -0.00005 0.00000 0.00002 0.00005 0.00007 -0.00009 -0.00287 -0.00258 0.00074 0.00102 0.00309 0.00310 0.00313 -0.00055 -0.00053 -0.00050 0.00106 0.00121 0.00096 0.00106 0.00121 0.00096 0.00001 0.00007 0.00001 0.00007 -0.00011 0.00001 -0.00010 0.00001 0.00011 -0.00013 -0.00017 -0.00041 -0.00019 -0.00025 0.00008 0.00002 -0.00019 -0.00036 -0.00026 -0.00043 -0.00016 -0.00033 0.00013 0.00036 0.00007 0.00031 0.00006 0.00012 -0.00006 0.00001 0.00006 0.00001 0.00004 0.00007 0.00006 0.00000 -0.00009 -0.00002 -0.00003 0.00003 0.00007 -0.00005 -0.00001 0.00004 0.00004 0.00000 0.00002 0.00001 -0.00003 -0.00002 -0.00004 -0.00002 0.00000 -0.00005 -0.00010 0.00012 -0.00002 -0.00007 0.00002 0.00005 0.00006 -0.00006 0.00000 0.00014 -0.00004 0.00002 -0.00003 0.00000 -0.00008 -0.00002 -0.00001 0.00003 -0.00001 0.00003 -0.00002 0.00000 0.00007 -0.00006 -0.00001 0.00003 -0.00002 -0.00009 -0.00002 0.00012 -0.00004 -0.00010 -0.00001 0.00010 0.00003 0.00002 -0.00010 -0.00011 -0.00003 -0.00023 0.00017 -0.00003 0.00046 0.00044 0.00048 0.00026 0.00024 0.00028 0.00078 0.00075 0.00088 0.00063 0.00061 0.00073 -0.00028 -0.00016 -0.00014 -0.00002 0.00034 0.00013 0.00020 -0.00001 -0.00001 -0.00015 0.00019 0.00005 0.00007 0.00015 -0.00013 -0.00004 0.00075 0.00074 0.00075 0.00075 0.00064 0.00063 -0.00006 0.00008 -0.00017 -0.00004 -0.00007 -0.00015 0.00014 0.00006 0.00007 0.00001 0.00006 0.00013 0.00007 0.00003 -0.00004 0.00003 0.00000 -0.00001 0.00000 0.00013 -0.00004 0.00000 0.00004 0.00001 0.00006 0.00000 0.00000 0.00000 -0.00003 -0.00004 0.00000 -0.00006 0.00005 -0.00003 0.00005 -0.00006 0.00003 0.00003 0.00004 -0.00009 0.00005 0.00010 -0.00002 0.00005 -0.00014 -0.00008 0.00009 -0.00002 -0.00002 0.00004 -0.00001 0.00001 0.00000 -0.00002 0.00004 -0.00003 -0.00003 0.00005 -0.00002 0.00001 -0.00005 0.00005 0.00004 -0.00020 -0.00005 0.00009 0.00006 0.00007 -0.00003 -0.00020 -0.00290 -0.00281 0.00091 0.00099 0.00355 0.00354 0.00361 -0.00028 -0.00029 -0.00022 0.00184 0.00196 0.00183 0.00170 0.00182 0.00169 -0.00027 -0.00009 -0.00013 0.00005 0.00023 0.00014 0.00009 0.00000 0.00009 -0.00028 0.00001 -0.00036 -0.00012 -0.00010 -0.00004 -0.00002 0.00055 0.00038 0.00050 0.00032 0.00048 0.00030 0.00007 0.00044 -0.00010 0.00027 -0.00001 -0.00003 0.00009 0.00006 2.65419 1.88254 2.36407 2.63752 2.75755 1.92323 2.89153 2.67245 2.68462 2.69447 2.70120 2.87397 2.08751 2.08130 2.66649 2.07302 2.65404 2.07223 2.06806 2.07457 2.09705 2.09663 2.08363 1.90338 2.15985 2.05483 2.06835 2.11460 2.10792 2.06061 2.12707 2.09355 2.06257 1.93408 1.92802 1.92715 1.86990 1.90354 1.89988 2.12210 2.08406 2.07702 2.11388 2.08516 2.08409 2.09891 2.09984 2.08443 2.10826 2.08449 2.09044 2.12718 1.94568 2.21010 1.95540 1.95308 1.90727 1.88132 1.88237 1.88165 0.03834 -3.08174 0.00613 -3.13666 3.12866 -0.01414 1.05905 -1.05628 -3.13902 -2.06333 2.10452 0.02178 -1.90832 2.30527 0.20276 1.22238 -0.84721 -2.94972 3.14045 0.00062 0.00945 -3.13037 -3.13951 -0.00858 -0.00848 3.12245 3.13808 -0.00268 -0.00233 3.14009 -3.13717 0.00398 0.00326 -3.13877 1.70902 -1.40982 -2.46971 0.69465 -0.41597 2.74838 -0.00413 3.13663 3.13570 -0.00672 0.00222 -3.13893 -3.12872 0.01332 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000014 0.005465 0.001526 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.187725e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 10 12 12 12 11 23 11 5 12 19 6 7 8 9 10 11 13 14 9 15 10 16 17 18 20 21 22 1.4045 0.9962 1.251 1.3956 1.4592 1.0177 1.5302 1.4142 1.4206 1.4259 1.4294 1.5208 1.1047 1.1014 1.411 1.097 1.4044 1.0966 1.0944 1.0978 1.1097 1.1095 1.1026 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 11 5 5 12 6 6 7 3 3 9 4 4 4 11 11 13 4 4 9 4 4 10 5 5 7 5 5 8 1 1 2 3 3 3 20 20 21 1 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 23 12 19 19 7 8 8 9 10 10 11 13 14 13 14 14 9 15 15 10 16 16 7 17 17 8 18 18 2 6 6 20 21 22 21 22 22 109.0595 123.7475 117.7347 118.5052 121.1612 120.7735 118.0626 121.8701 119.9563 118.1736 110.8089 110.4688 110.4145 107.1453 109.0697 108.8501 121.5888 119.4088 119.0024 121.1169 119.4706 119.4097 120.2599 120.3098 119.4303 120.796 119.4295 119.7745 121.8779 111.4823 126.6266 112.0338 111.9144 109.2816 107.7862 107.8485 107.8063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 23 23 12 12 19 19 5 5 5 19 19 19 7 7 7 8 8 8 6 6 8 8 6 6 7 7 3 3 10 10 3 3 9 9 4 4 13 13 14 14 4 4 15 15 4 4 16 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 11 11 5 5 5 5 12 12 12 12 12 12 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 9 9 9 9 10 10 10 2 6 9 10 9 10 20 21 22 20 21 22 11 13 14 11 13 14 9 15 9 15 10 16 10 16 7 17 7 17 8 18 8 18 1 2 1 2 1 2 5 17 5 17 5 18 5 2.1988 -176.5593 0.5173 -179.5562 179.2067 -0.8668 60.476 -60.7229 -180.0596 -118.2039 120.5971 1.2605 -109.4444 131.9697 11.512 69.9401 -48.6459 -169.1036 179.9495 0.0408 0.5488 -179.3598 -179.894 -0.4995 -0.4909 178.9036 179.7935 -0.1377 -0.1343 179.9345 -179.7397 0.2337 0.1896 -179.8371 97.8877 -80.7982 -141.5321 39.7819 -23.8608 157.4533 -0.241 179.6908 179.668 -0.4002 0.1276 -179.8456 -179.2673 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.10179999999997 AuxInfo=1/0/N:12,7,8,9,10,6,4,5,11,3,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,12.1/rA:23OO1NC3C3CC3C3C3C3C3CHHHHHHHHHHH/rB:;;;s3;s4;s4;s4;s5s7;s5s8;s1s2s6;s3;s6;s6;s7;s8;s9;s10;s3;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.236918 0.000000 7.352795 6.647055 0.000000 3.424531 3.102621 4.225750 0.000000 5.968858 5.343069 1.417279 2.812385 0.000000 2.356271 2.465672 5.727155 1.502725 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1.530150 4.400600 0.000000 3.871227 4.439382 3.746733 1.414184 2.460033 2.565287 0.000000 4.228841 3.405139 3.732442 1.420640 2.463995 2.565931 2.430717 0.000000 5.087425 5.476153 2.466230 2.466054 1.425854 3.870433 1.411027 2.822123 0.000000 5.358859 4.661789 2.446095 2.460244 1.429417 3.862184 2.812099 1.404427 2.449671 0.000000 1.404495 1.250979 6.490404 2.511463 5.138873 1.520770 3.533102 3.185143 4.734351 4.470003 0.000000 7.845389 8.000120 1.459198 5.231979 2.517895 6.732497 4.369815 4.981188 2.959144 3.812839 7.475929 0.000000 3.248983 2.686218 6.265103 2.178051 4.897884 1.104687 3.350178 2.806927 4.552977 4.157920 2.126869 7.299819 0.000000 2.457457 3.304943 6.271485 2.174869 4.896284 1.101374 2.661518 3.464905 4.067736 4.629797 2.149471 7.020433 1.794312 0.000000 3.733314 4.821490 4.629170 2.174133 3.447266 2.767323 1.096994 3.428000 2.166879 3.909057 3.725617 5.010114 3.634306 2.411321 0.000000 4.366000 2.954589 4.609105 2.180260 3.452543 2.766566 3.426929 1.096574 3.918619 2.165037 3.110692 5.942362 2.690592 3.819736 4.338058 0.000000 5.754688 6.427230 2.725680 3.448139 2.192196 4.734165 2.169371 3.916349 1.094374 3.449639 5.598147 2.631899 5.467038 4.737929 2.480653 5.012856 0.000000 6.189886 5.171682 2.677719 3.450743 2.188729 4.735204 3.909895 2.169999 3.446459 1.097817 5.209995 4.136505 4.888671 5.593963 5.006858 2.488097 4.362915 0.000000 7.616205 7.148299 1.017717 4.814355 2.074992 6.321888 4.533761 4.003414 3.366679 2.605058 6.934061 2.140666 6.688947 6.921102 5.493260 4.701265 3.733801 2.396147 0.000000 7.547639 7.946645 2.139097 5.318739 2.873207 6.760577 4.329448 5.243579 2.980758 4.209447 7.366789 1.109728 7.468765 6.973324 4.832942 6.242472 2.458853 4.655228 2.881481 0.000000 8.042192 8.323247 2.137463 5.314869 2.872819 6.757037 4.324874 5.244599 2.975786 4.212433 7.682897 1.109508 7.278362 6.916478 4.828721 6.248566 2.449243 4.661267 2.891597 1.792963 0.000000 8.855388 8.889285 2.099419 6.223386 3.405616 7.741618 5.442261 5.822344 4.036032 4.542909 8.447871 1.102606 8.264329 8.081415 6.110409 6.707353 3.728607 4.636458 2.313718 1.788100 1.787442 0.000000 0.996194 2.393811 7.623130 4.092589 6.367102 3.283045 4.700365 4.824153 5.816177 5.909860 1.969465 8.437721 4.017136 3.436492 4.624925 4.840928 6.484687 6.645563 8.119871 8.084403 8.731667 9.406729 0.000000 2.4472880 0.4162820 0.3868736 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 139 139 139 139 139 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 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= 4126 LenP2D= 14386. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 6.42D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 139 139 139 139 139 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -553.791658511728 -553.810082168728 -0.018423657001 -553.964648843316 -0.154566674588 -553.362389778282 0.602259065035 -553.983338797573 -0.620949019291 -554.047331130815 -0.063992333242 -554.047975327953 -0.000644197139 -554.048036365034 -0.000061037080 -554.048051412231 -0.000015047198 -554.048052861047 -0.000001448816 -554.048047068951 0.000005792096 -554.048047053636 0.000000015315 -554.048047163698 -0.000000110062 -554.048047199938 -0.000000036240 -554.048047210595 -0.000000010657 -554.048047210742 -0.000000000147 -554.048047210767 -0.000000000025 -554.048047210778 -0.000000000010 -554.048047211 18 5.518510220687e+02 -2.608607031196e+03 8.451580476961e+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= 939524096 MDV= 887896524 LenX= 887896524 LenY= 887875919 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. 6.97751296e-01 5.57018188e-01 1.19645725e-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 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.012651460 0.027911927 -0.008188030 0.005069867 -0.053506050 0.045716852 0.000255421 0.017714341 0.006509378 -0.003613585 0.000611147 -0.003831478 0.016584478 -0.010202313 0.001923649 -0.004637859 -0.001377388 -0.020160687 -0.003568013 0.002991178 -0.002015957 -0.005515387 -0.006617063 0.003448673 0.007795883 0.003777815 0.000674588 0.002487238 0.001056861 0.000341007 -0.008863642 0.034518843 -0.034482059 0.003438606 -0.008192494 -0.008459400 -0.000741129 0.001289223 0.004973597 0.001218240 -0.005015469 0.007902564 -0.002399268 0.002829503 -0.002270224 -0.000847928 -0.000991202 0.000403420 0.003048417 0.003918911 -0.001396973 0.003967747 -0.004570471 0.003248316 -0.000890559 -0.005110022 -0.000531377 -0.003231985 0.003540616 0.003452267 0.000849454 0.000164004 0.000704223 0.000309071 -0.000691717 0.000212848 0.001936393 -0.004050181 0.001824801 0.053506050 0.012208503 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -554.058314270949 -554.058532843396 -0.000218572447 -554.058530891163 0.000001952233 -554.058534167417 -0.000003276253 -554.058519580796 0.000014586621 -554.058519224002 0.000000356794 -554.058519754555 -0.000000530554 -554.058519756548 -0.000000001993 -554.058519775775 -0.000000019227 -554.058519776246 -0.000000000471 -554.058519776296 -0.000000000050 -554.058519776308 -0.000000000012 -554.058519776 12 5.513548402293e+02 -2.595200518049e+03 8.387799834978e+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= 939524096 MDV= 887896524 LenX= 887896524 LenY= 887875919 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.805939 -18.761110 -14.012864 -10.032766 -9.943841 -9.931657 -9.913325 -9.904732 -9.898714 -9.896820 -9.895908 -9.893578 -1.010504 -0.930366 -0.853362 -0.765992 -0.709118 -0.669947 -0.655273 -0.613062 -0.559617 -0.543535 -0.521006 -0.479888 -0.446004 -0.435788 -0.421875 -0.407289 -0.393859 -0.391177 -0.386503 -0.372456 -0.365087 -0.347835 -0.344592 -0.332567 -0.319836 -0.309143 -0.291925 -0.270533 -0.254448 -0.227006 -0.217730 -0.163104 -0.048596 -0.029703 -0.009152 0.042680 0.055515 0.089759 0.098114 0.105097 0.117591 0.123209 0.131622 0.146789 0.156721 0.165504 0.169164 0.171720 0.174710 0.187118 0.197916 0.213444 0.229884 0.235999 0.242794 0.256290 0.269127 0.297717 0.311122 0.316149 0.321285 0.325163 0.337326 0.344763 0.357248 0.367563 0.372292 0.383519 0.403277 0.408293 0.417102 0.426041 0.428452 0.435250 0.449722 0.465621 0.477632 0.494208 0.503984 0.539311 0.543982 0.557417 0.601176 0.603069 0.635584 0.651226 0.657758 0.691204 0.699110 0.712424 0.740715 0.788639 0.807603 0.813732 0.836326 0.843598 0.882839 0.898716 0.943417 0.948732 0.965152 0.975236 1.013113 1.044037 1.046552 1.061513 1.076955 1.098019 1.131191 1.143203 1.195729 1.277055 1.310970 1.343693 1.468272 1.500342 1.593566 1.664991 22.280684 22.430778 22.539453 22.559915 22.585335 22.628284 22.666578 22.719779 22.791624 31.528704 41.451347 41.521839 29.116331 29.117284 22.046973 15.958025 15.957525 15.958566 15.955172 15.956071 15.955066 15.954983 15.955062 15.955025 2.512245 2.858458 1.843314 1.516347 1.549476 1.572292 1.617333 1.618786 1.685715 1.558945 1.552114 1.214468 1.301512 1.678943 1.404894 2.039809 1.022450 1.377992 1.454779 1.396290 1.366808 1.256824 1.441466 2.026095 1.159611 1.622405 1.372734 2.393418 1.347673 2.336554 1.158677 1.532910 2.235161 1.359609 1.676075 1.533181 1.237989 1.244117 1.116887 1.573215 1.733779 1.243811 1.554290 1.085988 1.188628 1.390178 1.387496 1.349649 1.085806 1.466241 1.476672 1.337324 1.075402 1.214802 1.691742 1.704156 1.357754 1.666292 1.620339 1.496580 1.483995 1.624385 1.656429 1.767795 1.551814 1.897023 1.814463 1.858319 1.987497 1.979617 1.776252 2.077337 1.967517 1.672606 2.338496 1.878812 2.006154 3.102427 1.955429 2.272656 2.014347 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5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13239 0.85935 0.95749 0.88275 1.17999 1.11311 1.14565 0.42255 0.34647 0.37077 1.13254 0.85917 0.97745 0.84945 1.10508 1.15197 1.11788 0.38916 0.33800 0.31913 1.15903 0.83133 0.80848 0.72291 0.96318 1.00682 1.16162 0.14858 0.19911 0.41485 1.17435 0.81409 0.74913 0.38947 0.85823 0.89537 0.83974 -0.10984 -0.15981 0.10393 1.17443 0.81412 0.76853 0.31629 0.82823 0.91707 0.81601 -0.06055 -0.11866 0.09734 1.17420 0.81416 0.72452 0.71375 0.86964 0.96366 0.87293 0.09635 0.25456 0.13510 1.17441 0.81402 0.75201 0.55872 0.90849 0.89445 0.80306 0.10303 0.15953 0.24477 1.17440 0.81405 0.75281 0.54813 0.91136 0.90092 0.79784 0.08281 0.17778 0.18344 1.17431 0.81415 0.74487 0.52699 0.91108 0.89349 0.83224 0.08981 0.15134 0.22419 1.17432 0.81414 0.74470 0.53539 0.90900 0.88448 0.83798 0.12880 0.12927 0.25008 1.17474 0.81393 0.81456 0.24186 0.76993 0.77678 0.85805 0.14725 0.06703 0.12303 1.17425 0.81445 0.73216 0.69460 0.88375 0.85591 0.94728 0.17755 0.14049 0.21619 0.50709 0.25422 0.50957 0.25451 0.51661 0.25606 0.51433 0.23794 0.51709 0.24920 0.51539 0.27242 0.49886 0.20613 0.51066 0.25992 0.51073 0.25985 0.51256 0.26701 0.47433 0.15251 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O N C C C C C C C C C H H H H H H H H H H H -0.410521 -0.239835 -0.415901 0.445341 0.447207 -0.618876 -0.412491 -0.343545 -0.362452 -0.408154 0.212849 -0.636632 0.238693 0.235919 0.227326 0.247732 0.233715 0.212186 0.295004 0.229425 0.229420 0.220430 0.373161 0.00000 1.24106271e+00 4.79783102e-01 -8.72536522e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1545 1.2195 -0.0022 3.3820 -56.0476 -69.6421 -70.7209 -4.9189 5.6166 0.4518 9.4226 -4.1719 -5.2507 -4.9189 5.6166 0.4518 52.6418 11.9937 -2.0177 14.7528 32.1298 20.5241 -7.4499 9.9400 -0.3132 -25.0094 -2537.1451 -442.1434 -273.6445 -217.6223 -2.5926 -120.4353 36.0482 -32.2332 46.2442 -568.3091 -498.6255 -111.5324 61.9834 1.8975 -67.4950 0 -554.0585198 8.313E-9 2.365E-5 7.0054512,-3.1016738,-3.9037773,-3.657079,4.1758294,0.3359208 C01 [X(C9H11N1O2)] 1.2410627 0.4797831 -0.0008725 @ -0.000016968 0.000048550 -0.000009903 -0.000021193 -0.000057802 0.000059328 0.000015725 0.000000807 0.000065114 -0.000000162 -0.000023567 0.000001683 -0.000065142 0.000015109 -0.000047468 0.000029218 0.000012231 -0.000012038 -0.000024927 0.000010042 -0.000012902 -0.000019579 -0.000009373 -0.000018689 0.000037927 -0.000007852 0.000010681 0.000038578 -0.000005961 0.000013032 0.000019921 0.000002587 -0.000039230 0.000042779 0.000064384 -0.000034580 -0.000005730 0.000001035 0.000014877 -0.000002160 -0.000000752 0.000002045 -0.000005564 -0.000001606 -0.000001811 0.000004036 -0.000000867 0.000002785 -0.000010874 0.000005464 0.000001227 -0.000001241 0.000000586 0.000000858 0.000006454 -0.000012019 -0.000004718 -0.000004707 -0.000009419 0.000001464 -0.000013465 -0.000011876 0.000010113 0.000000317 -0.000005612 -0.000004596 -0.000003243 -0.000014089 0.000002728 154.10179999999997 AuxInfo=1/0/N:12,7,8,9,10,6,4,5,11,3,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,12.1/rA:23OO1NC3C3CC3C3C3C3C3CHHHHHHHHHHH/rB:;;;s3;s4;s4;s4;s5s7;s5s8;s1s2s6;s3;s6;s6;s7;s8;s9;s10;s3;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000290114 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H11NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 154.10179999999997 0 1 AuxInfo=1/0/N:12,7,8,9,10,6,4,5,11,3,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,12.1/rA:23OO1NC3C3CC3C3C3C3C3CHHHHHHHHHHH/rB:;;;s3;s4;s4;s4;s5s7;s5s8;s1s2s6;s3;s6;s6;s7;s8;s9;s10;s3;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8109.inp" -scrdir="/scratch/" chk=000290114-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 000290114 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000121 0.000041 0.115149 0.035712 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.621267e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 651.0071666999 142 332 142 44 44 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.10179999999997 AuxInfo=1/0/N:12,7,8,9,10,6,4,5,11,3,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,12.1/rA:23OO1NC3C3CC3C3C3C3C3CHHHHHHHHHHH/rB:;;;s3;s4;s4;s4;s5s7;s5s8;s1s2s6;s3;s6;s6;s7;s8;s9;s10;s3;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322354 0.000000 7.056276 6.870908 0.000000 3.304045 3.239525 4.265924 0.000000 5.747045 5.589006 1.395645 2.870454 0.000000 2.418625 2.479453 5.796038 1.530150 4.400600 0.000000 3.871228 4.439383 3.746733 1.414184 2.460033 2.565286 0.000000 4.228841 3.405139 3.732443 1.420639 2.463994 2.565931 2.430717 0.000000 5.087425 5.476153 2.466230 2.466055 1.425854 3.870433 1.411027 2.822124 0.000000 5.358859 4.661789 2.446095 2.460243 1.429417 3.862184 2.812099 1.404427 2.449671 0.000000 1.404495 1.250979 6.490404 2.511463 5.138872 1.520770 3.533103 3.185142 4.734351 4.470003 0.000000 7.845389 8.000120 1.459197 5.231979 2.517896 6.732497 4.369816 4.981188 2.959145 3.812839 7.475929 0.000000 3.248982 2.686218 6.265103 2.178051 4.897884 1.104687 3.350178 2.806926 4.552978 4.157920 2.126869 7.299820 0.000000 2.457457 3.304943 6.271485 2.174870 4.896284 1.101373 2.661518 3.464905 4.067737 4.629797 2.149471 7.020434 1.794312 0.000000 3.733315 4.821491 4.629170 2.174134 3.447266 2.767322 1.096994 3.427999 2.166879 3.909057 3.725618 5.010114 3.634307 2.411321 0.000000 4.366001 2.954589 4.609106 2.180260 3.452543 2.766566 3.426929 1.096575 3.918620 2.165037 3.110692 5.942362 2.690593 3.819737 4.338059 0.000000 5.754688 6.427230 2.725680 3.448139 2.192196 4.734165 2.169372 3.916349 1.094374 3.449639 5.598147 2.631899 5.467039 4.737929 2.480653 5.012856 0.000000 6.189886 5.171682 2.677719 3.450742 2.188729 4.735204 3.909895 2.170000 3.446459 1.097817 5.209995 4.136505 4.888672 5.593964 5.006859 2.488097 4.362915 0.000000 7.616205 7.148299 1.017717 4.814355 2.074993 6.321888 4.533761 4.003415 3.366679 2.605059 6.934061 2.140666 6.688948 6.921103 5.493260 4.701265 3.733802 2.396146 0.000000 7.547640 7.946645 2.139097 5.318739 2.873207 6.760577 4.329448 5.243580 2.980758 4.209447 7.366789 1.109728 7.468765 6.973325 4.832943 6.242472 2.458853 4.655228 2.881481 0.000000 8.042192 8.323246 2.137463 5.314868 2.872818 6.757037 4.324874 5.244599 2.975785 4.212433 7.682896 1.109508 7.278362 6.916478 4.828720 6.248566 2.449243 4.661266 2.891597 1.792963 0.000000 8.855389 8.889285 2.099419 6.223386 3.405616 7.741618 5.442261 5.822345 4.036032 4.542910 8.447872 1.102605 8.264329 8.081415 6.110409 6.707353 3.728607 4.636458 2.313719 1.788099 1.787442 0.000000 0.996193 2.393811 7.623130 4.092589 6.367101 3.283045 4.700365 4.824153 5.816177 5.909860 1.969465 8.437721 4.017136 3.436491 4.624925 4.840929 6.484687 6.645563 8.119871 8.084403 8.731666 9.406729 0.000000 C9H11NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.10179999999997 AuxInfo=1/0/N:12,7,8,9,10,6,4,5,11,3,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,12.1/rA:23OO1NC3C3CC3C3C3C3C3CHHHHHHHHHHH/rB:;;;s3;s4;s4;s4;s5s7;s5s8;s1s2s6;s3;s6;s6;s7;s8;s9;s10;s3;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.4472879 0.4162820 0.3868736 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= 4126 LenP2D= 14386. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 6.42D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 139 139 139 139 139 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -553.802899236686 -553.788716824311 0.014182412374 -553.952454312330 -0.163737488019 -553.896074320774 0.056379991556 -554.038825588347 -0.142751267573 -554.057812485805 -0.018986897458 -554.058271993951 -0.000459508146 -554.058547594977 -0.000275601026 -554.058555423723 -0.000007828746 -554.058556867740 -0.000001444017 -554.058529915392 0.000026952348 -554.058530036826 -0.000000121434 -554.058530037014 -0.000000000188 -554.058530120002 -0.000000082989 -554.058530131078 -0.000000011076 -554.058530131427 -0.000000000348 -554.058530131458 -0.000000000031 -554.058530131455 0.000000000003 -554.058530131 18 5.513547560119e+02 -2.595200385391e+03 8.387799325481e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089841. IVT= 81028 IEndB= 81028 NGot= 939524096 MDV= 887896288 LenX= 887896288 LenY= 887875683 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=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= 5.99D-15 1.39D-09 XBig12= 3.35D+02 1.13D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.99D-15 1.39D-09 XBig12= 8.62D+01 2.76D+00. 69 vectors produced by pass 2 Test12= 5.99D-15 1.39D-09 XBig12= 4.35D-01 9.23D-02. 69 vectors produced by pass 3 Test12= 5.99D-15 1.39D-09 XBig12= 1.94D-04 1.66D-03. 46 vectors produced by pass 4 Test12= 5.99D-15 1.39D-09 XBig12= 1.67D-08 1.36D-05. 5 vectors produced by pass 5 Test12= 5.99D-15 1.39D-09 XBig12= 1.48D-12 1.17D-07. 2 vectors produced by pass 6 Test12= 5.99D-15 1.39D-09 XBig12= 4.66D-16 2.00D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 329 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 163.939 -0.903 108.392 -9.034 -2.343 67.591 276.386 -1.829 236.584 -27.341 -10.096 105.750 (Enter /mnt/data/applications/G09/g09/l716.exe) PT783.100S 2018-04-12T16:52:36.000+02:00 -18.80593 -18.76110 -14.01287 -10.03276 -9.94385 -9.93166 -9.91332 -9.90474 -9.89872 -9.89683 -9.89591 -9.89358 -1.01050 -0.93036 -0.85337 -0.76600 -0.70912 -0.66995 -0.65527 -0.61306 -0.55962 -0.54354 -0.52101 -0.47989 -0.44601 -0.43579 -0.42187 -0.40728 -0.39386 -0.39118 -0.38650 -0.37246 -0.36509 -0.34784 -0.34459 -0.33256 -0.31984 -0.30914 -0.29193 -0.27053 -0.25445 -0.22700 -0.21773 -0.16311 -0.04860 -0.02971 -0.00915 0.04268 0.05551 0.08975 0.09812 0.10509 0.11759 0.12321 0.13163 0.14679 0.15672 0.16551 0.16915 0.17173 0.17474 0.18712 0.19792 0.21346 0.22984 0.23603 0.24280 0.25627 0.26906 0.29773 0.31113 0.31612 0.32125 0.32516 0.33732 0.34474 0.35724 0.36755 0.37230 0.38349 0.40325 0.40824 0.41707 0.42598 0.42844 0.43521 0.44971 0.46561 0.47764 0.49422 0.50396 0.53931 0.54393 0.55741 0.60119 0.60309 0.63556 0.65118 0.65770 0.69119 0.69909 0.71241 0.74074 0.78864 0.80760 0.81369 0.83633 0.84358 0.88284 0.89872 0.94343 0.94873 0.96516 0.97525 1.01311 1.04400 1.04656 1.06152 1.07694 1.09805 1.13121 1.14321 1.19575 1.27707 1.31099 1.34368 1.46823 1.50032 1.59356 1.66500 22.28068 22.43078 22.53946 22.55991 22.58533 22.62828 22.66657 22.71978 22.79162 31.52870 41.45136 41.52185 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O N C C C C C C C C C H H H H H H H H H H H -0.410514 -0.239820 -0.415924 0.445137 0.447228 -0.618881 -0.412518 -0.343386 -0.362457 -0.408127 0.212805 -0.636526 0.238715 0.235950 0.227339 0.247709 0.233708 0.212179 0.295004 0.229408 0.229401 0.220412 0.373156 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N C C C C C C C C C -0.037358 -0.239820 -0.120920 0.445137 0.447228 -0.144215 -0.185178 -0.095677 -0.128749 -0.195948 0.212805 0.042694 0.00000 1.27650167e+00 -3.53758289e-01 -1.29585206e-01 1.63939280e+02 -9.02862108e-01 1.08391884e+02 -9.03366046e+00 -2.34337429e+00 6.75911431e+01 -12.4836 -1.4456 -0.0008 -0.0007 -0.0002 7.6615 20.4623 38.4662 63.3486 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 20.4180 38.4505 63.3483 106.1913 152.6902 189.6078 191.2304 296.1667 324.4676 345.6600 398.3971 404.4302 412.7693 502.5776 515.5604 541.1469 612.2862 635.9103 683.6493 714.4844 772.8787 808.1948 812.0787 827.9680 854.1529 925.1992 940.5797 954.9174 998.8694 1051.9567 1072.4968 1114.5647 1125.1893 1166.0182 1178.9773 1194.1247 1208.3203 1272.0834 1295.5834 1309.9293 1329.4832 1379.3058 1421.1550 1449.3931 1453.1142 1466.0931 1473.5087 1503.7938 1530.5595 1585.0070 1636.3835 1660.5967 2940.4307 3001.2886 3020.0673 3091.2161 3097.8320 3110.4071 3122.9308 3140.7991 3157.7375 3507.1458 3593.7795 4.1409 8.2405 4.7589 4.1117 1.8669 3.1786 1.6015 3.6438 1.5312 2.4433 2.5327 3.6077 2.9458 3.2350 2.5340 3.7671 1.6466 5.7664 2.7146 3.2188 3.9862 1.9411 1.4254 4.2315 3.6752 1.9263 1.4474 1.3567 2.9763 1.9108 2.3499 1.5520 1.2773 1.5931 1.2041 1.1630 2.4407 1.4194 1.5923 2.2006 1.7211 3.2261 3.3209 1.2186 1.1072 1.0413 1.7014 1.0821 3.0584 5.0595 6.4511 8.4048 1.0379 1.1009 1.0609 1.0955 1.1015 1.0878 1.0888 1.0959 1.0946 1.0638 1.0775 0.0010 0.0072 0.0113 0.0273 0.0256 0.0673 0.0345 0.1883 0.0950 0.1720 0.2368 0.3477 0.2957 0.4814 0.3968 0.6500 0.3637 1.3739 0.7475 0.9681 1.4029 0.7470 0.5539 1.7091 1.5798 0.9715 0.7544 0.7289 1.7496 1.2458 1.5925 1.1359 0.9528 1.2762 0.9861 0.9771 2.0995 1.3532 1.5747 2.2248 1.7923 3.6161 3.9518 1.5083 1.3775 1.3187 2.1765 1.4418 4.2212 7.4889 10.1779 13.6555 5.2870 5.8427 5.7011 6.1675 6.2280 6.2004 6.2563 6.3693 6.4305 7.7095 8.1988 0.4246 2.4923 3.5318 4.3117 3.2005 0.6787 1.2021 1.0803 55.5084 52.5532 3.8372 5.2562 0.2609 8.3141 9.9091 63.0920 116.5189 6.8738 60.1761 1.3770 10.6323 51.9753 18.0085 15.3229 13.3165 21.5444 10.1609 0.2221 1.3003 197.0160 10.0025 35.2638 1.8185 15.3366 28.7588 15.1328 3.1237 2.6787 15.6956 31.3022 76.1084 29.8370 2.9929 7.9770 10.7982 12.3319 6.6292 20.9529 263.4694 1.6494 158.0404 240.2935 105.4126 55.8440 21.6495 27.3195 6.1146 19.7784 15.4200 15.1088 15.2063 17.9599 39.1969 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.15 0.12 -0.05 0.04 0.10 0.16 0.00 0.04 -0.02 0.01 -0.09 -0.06 0.01 -0.01 -0.03 0.02 -0.14 -0.04 0.08 -0.05 0.08 -0.06 -0.09 -0.19 0.08 -0.01 0.10 -0.06 -0.05 -0.17 -0.02 0.03 0.03 0.07 0.08 0.13 0.05 -0.25 0.07 0.03 -0.18 -0.18 0.13 -0.06 0.19 -0.11 -0.12 -0.30 0.13 0.02 0.21 -0.11 -0.04 -0.28 -0.05 0.04 -0.11 0.13 -0.03 0.21 0.08 0.19 0.20 0.05 0.11 0.11 -0.18 0.24 0.01 0.45 0.05 -0.26 -0.32 0.00 0.24 -0.03 -0.06 -0.07 -0.01 0.03 0.03 -0.02 -0.03 -0.03 -0.02 0.06 0.05 -0.02 0.02 0.11 -0.02 0.01 -0.07 -0.02 -0.01 0.09 -0.02 -0.02 -0.10 0.00 0.03 0.03 -0.03 -0.07 0.01 -0.02 0.08 0.03 -0.02 0.06 0.07 -0.02 0.03 0.19 -0.01 0.02 -0.12 -0.02 -0.02 0.15 -0.02 -0.03 -0.19 -0.03 -0.07 -0.15 -0.05 -0.14 0.07 -0.01 0.01 0.05 -0.04 -0.09 -0.05 0.48 0.06 -0.27 0.06 0.04 -0.10 0.24 0.04 -0.10 -0.08 0.02 -0.07 -0.02 -0.04 0.13 -0.05 0.00 0.05 -0.04 -0.07 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