Gaussian 09 GINC-KIMIK2035 CBGUSER 000228214 EM64L-G09RevD.01 7-Jan-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:11,12,9,10,6,7,5,4,8,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,12.1/rA:23OO1NCC3C3C3C3C3C3CC3HHHHHHHHHHH/rB:;;s3;s4;s5;s5;s1s2s4;s6;s7;s3;s9s10;s4;s3;s6;s7;s9;s10;s11;s11;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3019.inp" -scrdir="/scratch/" chk=000228214.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 000228214 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 7 7 9 9 10 10 11 11 11 12 8 23 8 4 11 14 5 8 13 6 7 9 15 10 16 12 17 12 18 19 20 21 22 1.3838 0.9925 1.2015 1.5002 1.4876 1.0311 1.5141 1.532 1.1271 1.4025 1.4021 1.397 1.0932 1.3978 1.0882 1.3987 1.0891 1.3986 1.0886 1.0997 1.1051 1.1034 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 4 4 11 3 3 3 5 5 8 4 4 6 5 5 9 5 5 10 1 1 2 6 6 12 7 7 12 3 3 3 19 19 20 9 9 10 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 23 11 14 14 5 8 13 8 13 13 6 7 7 9 15 15 10 16 16 2 4 4 12 17 17 12 18 18 19 20 21 20 21 21 10 22 22 113.0256 112.6356 108.3625 109.0707 111.7888 104.769 112.377 110.2774 109.7836 107.6557 120.5272 119.4528 120.0195 119.8823 119.4595 120.6558 119.8121 120.5392 119.6485 119.7823 107.5277 132.6892 120.1373 119.791 120.0712 120.1845 119.8266 119.9888 115.0617 109.7609 108.0771 108.0597 108.665 106.9173 119.9642 120.0147 120.0208 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 23 23 11 11 11 14 14 14 4 4 4 14 14 14 3 3 8 8 13 13 3 3 5 5 13 13 4 4 7 7 4 4 6 6 5 5 15 15 5 5 16 16 6 6 17 17 7 7 18 18 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 8 8 4 4 4 4 4 4 11 11 11 11 11 11 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 2 4 5 8 13 5 8 13 19 20 21 19 20 21 6 7 6 7 6 7 1 2 1 2 1 2 9 15 9 15 10 16 10 16 12 17 12 17 12 18 12 18 10 22 10 22 9 22 9 22 1.4826 -178.8065 54.3278 173.7584 -69.6429 175.0854 -65.4841 51.1146 58.6617 -63.4543 -179.7188 -61.6893 176.1947 59.9302 57.327 -122.4066 -58.8003 121.4661 -177.258 3.0083 85.645 -94.6964 -153.9152 25.7435 -34.162 145.4966 -179.6878 0.8673 0.0443 -179.4006 179.7109 -0.4178 -0.0241 179.8472 -0.0021 -179.7478 179.4361 -0.3096 -0.0383 179.8406 -179.9108 -0.0319 -0.0602 -179.8707 179.6848 -0.1257 0.0805 179.891 -179.7982 0.0123 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 120 138 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= 4255 LenP2D= 14993. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 9.57D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 120 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00040 0.00306 0.00516 0.00695 0.01326 0.01529 0.01902 0.02069 0.02092 0.02105 0.02109 0.02113 0.02116 0.02134 0.02153 0.03868 0.05020 0.05855 0.06850 0.06959 0.07294 0.12649 0.15052 0.15894 0.15938 0.15979 0.15999 0.16001 0.16016 0.16074 0.16404 0.19017 0.19850 0.21879 0.22000 0.23080 0.23671 0.24080 0.25580 0.26929 0.29923 0.30682 0.33028 0.33163 0.33309 0.33679 0.34450 0.34770 0.34937 0.34978 0.35019 0.35082 0.39632 0.41596 0.42264 0.42475 0.42963 0.45585 0.45788 0.46037 0.47171 0.49050 0.90380 RFO step: Lambda=-1.87807682D-09. 1 2 0.00010310 0.00000001 0.00000003 0.00000003 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 D49 D50 2.65147 1.88065 2.35760 2.76218 2.77383 1.93185 2.92296 2.90402 2.11958 2.67246 2.67374 2.67012 2.07058 2.67016 2.07207 2.67301 2.07142 2.67339 2.07086 2.11176 2.08956 2.08570 2.07118 1.90477 2.01814 1.98862 2.02333 1.96564 1.96365 1.95830 1.90090 1.85826 1.80757 2.09237 2.10218 2.08853 2.09698 2.06182 2.12431 2.09787 2.09051 2.09472 2.12816 1.96746 2.18723 2.09773 2.09156 2.09389 2.09646 2.09167 2.09506 1.98837 1.92141 1.91024 1.87525 1.88757 1.87746 2.08880 2.09787 2.09651 0.02615 -3.14151 1.35449 -2.77217 -0.74202 -2.51943 -0.36291 1.66724 1.01761 -1.09006 3.13300 -1.37692 2.79859 0.73847 0.47310 -2.68367 -1.71790 1.40852 2.62638 -0.53040 -0.03207 3.08240 2.16007 -1.00863 -2.15063 0.96385 3.12410 -0.03040 -0.00244 3.12625 -3.12263 0.00510 0.00382 3.13155 -0.00028 3.14091 -3.12849 0.01270 -0.00248 3.14010 -3.13018 0.01240 0.00162 3.14044 -3.13957 -0.00074 -0.00024 -3.13907 3.14036 0.00154 0.00001 0.00000 -0.00001 -0.00002 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00005 0.00001 -0.00001 0.00000 0.00002 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 -0.00002 0.00001 0.00002 0.00001 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00005 0.00007 0.00006 0.00011 0.00013 0.00012 0.00007 0.00007 0.00007 0.00001 0.00002 0.00001 -0.00010 -0.00006 -0.00012 -0.00009 -0.00010 -0.00006 -0.00020 -0.00017 -0.00019 -0.00016 -0.00020 -0.00018 0.00002 0.00003 -0.00001 -0.00001 -0.00001 -0.00003 0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00004 0.00001 0.00008 -0.00003 -0.00001 0.00003 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00006 -0.00011 -0.00006 0.00012 0.00008 0.00012 0.00011 0.00010 0.00011 -0.00005 -0.00006 -0.00005 0.00003 0.00004 0.00007 0.00008 0.00005 0.00005 0.00009 0.00005 0.00004 0.00000 0.00004 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00004 -0.00003 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00003 -0.00003 0.00002 0.00002 0.00001 0.00001 0.00004 0.00000 -0.00001 -0.00006 -0.00002 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00004 0.00005 0.00003 0.00009 -0.00003 0.00001 0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00004 -0.00001 -0.00003 0.00000 0.00023 0.00020 0.00024 0.00018 0.00017 0.00018 -0.00004 -0.00005 -0.00003 -0.00007 -0.00002 -0.00005 -0.00001 -0.00005 -0.00001 -0.00011 -0.00012 -0.00015 -0.00016 -0.00016 -0.00017 0.00003 0.00002 -0.00001 -0.00002 0.00000 -0.00005 0.00004 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00005 -0.00002 0.00000 0.00003 -0.00001 -0.00001 -0.00002 -0.00002 0.00004 0.00004 0.00001 0.00001 2.65151 1.88065 2.35759 2.76213 2.77382 1.93184 2.92296 2.90404 2.11957 2.67246 2.67374 2.67012 2.07058 2.67016 2.07207 2.67301 2.07142 2.67339 2.07086 2.11175 2.08957 2.08570 2.07118 1.90473 2.01819 1.98865 2.02342 1.96561 1.96366 1.95833 1.90089 1.85825 1.80757 2.09236 2.10219 2.08853 2.09698 2.06182 2.12430 2.09787 2.09050 2.09473 2.12816 1.96747 2.18723 2.09772 2.09157 2.09389 2.09646 2.09166 2.09507 1.98837 1.92141 1.91025 1.87525 1.88757 1.87745 2.08880 2.09787 2.09651 0.02613 -3.14154 1.35448 -2.77221 -0.74201 -2.51920 -0.36271 1.66748 1.01779 -1.08989 3.13318 -1.37696 2.79855 0.73843 0.47303 -2.68370 -1.71795 1.40851 2.62633 -0.53040 -0.03218 3.08228 2.15993 -1.00879 -2.15078 0.96368 3.12413 -0.03039 -0.00245 3.12623 -3.12264 0.00505 0.00385 3.13153 -0.00028 3.14091 -3.12848 0.01272 -0.00253 3.14008 -3.13018 0.01243 0.00161 3.14043 -3.13958 -0.00076 -0.00021 -3.13903 3.14037 0.00155 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.000357 0.000103 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.871674e-09 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 7 7 9 9 10 10 11 11 11 12 8 23 8 4 11 14 5 8 13 6 7 9 15 10 16 12 17 12 18 19 20 21 22 1.4031 0.9952 1.2476 1.4617 1.4679 1.0223 1.5468 1.5367 1.1216 1.4142 1.4149 1.413 1.0957 1.413 1.0965 1.4145 1.0961 1.4147 1.0959 1.1175 1.1058 1.1037 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 4 4 11 3 3 3 5 5 8 4 4 6 5 5 9 5 5 10 1 1 2 6 6 12 7 7 12 3 3 3 19 19 20 9 9 10 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 23 11 14 14 5 8 13 8 13 13 6 7 7 9 15 15 10 16 16 2 4 4 12 17 17 12 18 18 19 20 21 20 21 21 10 22 22 109.1352 115.6307 113.9395 115.9283 112.6227 112.5091 112.2023 108.9133 106.4702 103.5659 119.8841 120.4463 119.6639 120.1481 118.1338 121.7139 120.1992 119.7774 120.0187 121.9348 112.7272 125.3193 120.1909 119.8378 119.9713 120.118 119.8437 120.0382 113.9253 110.0889 109.4487 107.4437 108.1498 107.5708 119.6796 120.1991 120.1212 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 23 23 11 11 11 14 14 14 4 4 4 14 14 14 3 3 8 8 13 13 3 3 5 5 13 13 4 4 7 7 4 4 6 6 5 5 15 15 5 5 16 16 6 6 17 17 7 7 18 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 8 8 4 4 4 4 4 4 11 11 11 11 11 11 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 2 4 5 8 13 5 8 13 19 20 21 19 20 21 6 7 6 7 6 7 1 2 1 2 1 2 9 15 9 15 10 16 10 16 12 17 12 17 12 18 12 18 10 22 10 22 9 22 9 1.4985 -179.9951 77.6066 -158.8337 -42.5145 -144.3529 -20.7933 95.526 58.3047 -62.4559 179.5076 -78.8919 160.3475 42.311 27.1066 -153.7631 -98.4282 80.7022 150.4803 -30.3894 -1.8378 176.6088 123.763 -57.7905 -123.2218 55.2248 178.9976 -1.7419 -0.1396 179.1209 -178.9136 0.2922 0.2187 179.4244 -0.0159 179.9609 -179.2494 0.7275 -0.1423 179.9142 -179.3461 0.7104 0.0929 179.9342 -179.8839 -0.0427 -0.014 -179.8553 179.9295 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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:11,12,9,10,6,7,5,4,8,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,12.1/rA:23OO1NCC3C3C3C3C3C3CC3HHHHHHHHHHH/rB:;;s3;s4;s5;s5;s1s2s4;s6;s7;s3;s9s10;s4;s3;s6;s7;s9;s10;s11;s11;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.238377 0.000000 2.998219 3.246837 0.000000 2.353470 2.507310 1.500222 0.000000 3.639074 2.963461 2.495876 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5.365576 5.052436 4.274159 3.866058 2.450231 1.412968 2.824105 4.628417 0.000000 5.723195 4.434358 4.922084 3.871771 2.451463 2.825548 1.412990 4.514225 2.446186 0.000000 4.058590 4.896376 1.467850 2.479373 3.197439 3.485905 4.278304 3.805253 4.704939 5.319831 0.000000 6.072322 5.204871 5.126252 4.381197 2.834559 2.451006 2.450304 5.079605 1.414494 1.414697 5.500732 0.000000 3.145542 2.704621 2.152585 1.121633 2.152741 3.399638 2.654551 2.104343 4.567850 4.044721 2.675177 4.828085 0.000000 2.167990 3.780481 1.022291 2.096250 3.344819 3.690584 4.602834 2.546299 5.099173 5.794200 2.124124 6.002323 2.725779 0.000000 3.818490 4.423353 2.498551 2.727640 2.159137 1.095703 3.426884 3.531250 2.196530 3.920855 3.158792 3.454582 3.710080 3.159858 0.000000 4.662287 3.043793 4.122014 2.769670 2.178334 3.439026 1.096492 3.277075 3.920558 2.179230 4.599229 3.443652 2.446984 4.859105 4.327296 0.000000 6.019091 5.962735 4.909444 4.739528 3.441906 2.176981 3.920249 5.466842 1.096149 3.440336 5.281270 2.179790 5.523574 5.669231 2.534438 5.016703 0.000000 6.577465 5.012037 5.889298 4.746912 3.442763 3.921397 2.176821 5.293297 3.440481 1.095854 6.232235 2.180448 4.742749 6.751664 5.016645 2.506910 4.347662 0.000000 4.460587 5.050905 2.175734 2.808037 3.694612 4.293301 4.522936 4.084678 5.476447 5.659412 1.117495 6.069864 2.539598 2.671033 4.144591 4.593727 6.160998 6.447619 0.000000 4.718999 5.244697 2.119492 2.774797 2.924199 3.012716 3.883771 4.256374 4.016453 4.706606 1.105750 4.765377 2.988498 2.997899 2.853242 4.361569 4.561862 5.613091 1.792291 0.000000 4.532890 5.749207 2.109879 3.413497 4.139052 4.170040 5.307836 4.577318 5.353386 6.281411 1.103703 6.304197 3.709548 2.392128 3.594211 5.685734 5.754009 7.231304 1.798711 1.782609 0.000000 7.111975 6.190284 6.190548 5.477210 3.930580 3.444651 3.443660 6.136501 2.182131 2.181477 6.504486 1.096021 5.902375 7.066907 4.365224 4.349272 2.513399 2.513274 7.079072 5.699640 7.265616 0.000000 0.995198 2.392320 3.633812 3.309821 4.293146 4.838106 5.139537 1.968387 6.024673 6.268911 5.046852 6.655020 3.911689 3.120787 4.624100 5.177781 6.664410 7.052258 5.398747 5.704917 5.504791 7.655260 0.000000 1.3472805 0.6782010 0.5449682 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 140 140 140 141 141 MxSgAt= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 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= 4250 LenP2D= 14920. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.06D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 140 140 140 140 140 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -553.779358311473 -553.773204159456 0.006154152017 -553.944618453594 -0.171414294138 -553.942977816664 0.001640636930 -554.018200451452 -0.075222634788 -554.028282795989 -0.010082344537 -554.028465730985 -0.000182934996 -554.028510646139 -0.000044915154 -554.028513221614 -0.000002575474 -554.028570539270 -0.000057317656 -554.028570714760 -0.000000175490 -554.028570683851 0.000000030908 -554.028570739360 -0.000000055509 -554.028570743614 -0.000000004254 -554.028570743778 -0.000000000164 -554.028570743838 -0.000000000059 -554.028570743831 0.000000000007 -554.028570744 17 5.518354232982e+02 -2.666600019309e+03 8.741556009043e+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. -2.54115501e-01 3.07443896e-01 -8.04802996e-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 -0.023004389 0.002746814 -0.020179710 0.027361170 -0.024179554 0.061641548 0.003421455 0.002214764 -0.009173742 0.001038788 0.000692917 0.001778668 -0.010812376 0.001430296 -0.005894733 -0.005732625 0.002172358 0.009540625 -0.001642551 -0.000900938 -0.003035318 -0.017887181 0.016280768 -0.049641851 0.002291068 0.001919983 0.009303157 0.007073370 -0.002764430 -0.008083546 0.001944661 0.004087119 0.013190651 0.010651547 -0.001280931 0.000478109 0.002373561 0.000964660 0.007329267 -0.002408787 -0.001053610 0.003632105 -0.000323402 0.000688523 -0.000068186 -0.003474067 -0.000379783 -0.004741814 0.001957409 0.000554031 0.004038779 0.003163785 -0.001067129 -0.003812077 -0.000727961 -0.001525891 -0.009217845 -0.001971295 -0.000657686 -0.000637333 -0.000873308 0.000929473 -0.000633723 0.005058730 -0.000500887 0.000473207 0.002522399 -0.000370868 0.003713763 0.061641548 0.012252078 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -554.038942896065 -554.038967251063 -0.000024354998 -554.038967324590 -0.000000073527 -554.038967337102 -0.000000012511 -554.038967440528 -0.000000103426 -554.038967444809 -0.000000004281 -554.038967444878 -0.000000000070 -554.038967444931 -0.000000000053 -554.038967444917 0.000000000015 -554.038967445 9 5.513310261068e+02 -2.650218945779e+03 8.662812196326e+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. (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 -18.821908 -18.773618 -13.985252 -10.046188 -9.958320 -9.914464 -9.913916 -9.903405 -9.903067 -9.902541 -9.901863 -9.897679 -1.026522 -0.945886 -0.834876 -0.771400 -0.702013 -0.669754 -0.653899 -0.589046 -0.574848 -0.543025 -0.519993 -0.474314 -0.459044 -0.431048 -0.426667 -0.408006 -0.393568 -0.388241 -0.375877 -0.372418 -0.365422 -0.354273 -0.345681 -0.329499 -0.315198 -0.300588 -0.294605 -0.284440 -0.242487 -0.221660 -0.218681 -0.173188 -0.061702 -0.034503 -0.030807 0.026918 0.080918 0.093475 0.101896 0.108492 0.118201 0.128766 0.137252 0.140844 0.147057 0.157352 0.164228 0.170465 0.175656 0.192428 0.209188 0.224283 0.234902 0.237519 0.248188 0.259899 0.270155 0.278995 0.284931 0.289075 0.305480 0.321595 0.342335 0.358390 0.364596 0.366223 0.371560 0.392805 0.397570 0.403042 0.413082 0.420694 0.439916 0.448020 0.460917 0.466493 0.473711 0.505531 0.523319 0.539726 0.547334 0.576010 0.590052 0.615483 0.620584 0.634377 0.650647 0.662867 0.692445 0.710507 0.738493 0.779347 0.796599 0.819158 0.866805 0.870990 0.880069 0.917568 0.928200 0.935171 0.956698 0.995491 1.019653 1.050248 1.059625 1.090729 1.103929 1.122162 1.139232 1.173248 1.188701 1.265958 1.307099 1.332527 1.455755 1.499567 1.599826 1.688468 22.286967 22.430044 22.547373 22.556160 22.562642 22.633325 22.662174 22.689648 22.783440 31.517666 41.439907 41.526727 29.116268 29.116897 22.048866 15.957172 15.957654 15.958560 15.955094 15.956047 15.956043 15.956099 15.954858 15.954589 2.509892 2.854882 1.755428 1.518649 1.611270 1.609644 1.642025 1.618032 1.736048 1.434282 1.526431 1.421632 1.029824 1.308770 2.217953 1.537778 1.466739 1.535625 1.389781 1.356692 1.239328 1.877000 1.362197 1.447018 1.071778 1.510427 1.372046 2.341216 2.366271 1.159038 1.278051 1.671621 2.150458 1.416978 1.577235 1.574529 1.424657 1.499477 1.401602 1.300760 1.590165 1.304601 1.290776 1.413738 1.524587 0.963293 1.289123 1.413866 1.503095 1.394384 1.394004 1.215042 1.810780 1.328795 1.866943 1.277936 1.358706 1.282288 1.394471 1.562002 1.396671 1.671864 1.428511 1.944096 2.315998 1.534217 1.705047 1.697065 2.043777 1.846244 1.759517 1.714378 2.030699 2.250016 1.931106 1.859042 2.912302 2.008236 2.076274 2.098906 2.094679 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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 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 1.13236 0.85940 0.95364 0.88344 1.10381 1.16453 1.17831 0.34444 0.39220 0.41788 1.13254 0.85914 0.97851 0.84975 1.18614 1.08281 1.10566 0.41393 0.22903 0.38021 1.15921 0.83120 0.81713 0.76265 1.03786 0.88748 1.15783 0.24983 0.07601 0.41292 1.17432 0.81402 0.72866 0.66692 0.88120 0.81140 0.92145 0.09135 -0.00159 0.17186 1.17442 0.81396 0.75596 0.39929 0.86558 0.82098 0.89027 -0.13240 0.11856 -0.14219 1.17439 0.81403 0.75274 0.55289 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0.224705 0.196299 0.241868 0.222932 0.226749 0.386305 0.00000 -4.57951640e-01 5.69588925e-01 4.10047923e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1640 1.4478 0.1042 1.8606 -58.6537 -73.2167 -68.1158 -1.6077 -1.1586 -1.9863 8.0083 -6.5546 -1.4537 -1.6077 -1.1586 -1.9863 -15.7093 10.9220 16.3247 -9.7581 -23.4635 19.9078 3.0313 -5.7271 13.3032 17.2359 -1485.2598 -807.2254 -339.8660 86.5121 -58.9565 33.9863 -42.9007 -28.7913 -15.1645 -383.5411 -323.1981 -190.4099 -20.0257 -44.5011 24.3193 0 -554.0389674 4.94E-9 5.553E-6 5.9540077,-4.8732071,-1.0808005,-1.1952893,-0.8613724,-1.4767615 C01 [X(C9H11N1O2)] -0.4579516 0.5695889 0.0410048 @ -0.000012590 -0.000000759 0.000007171 -0.000001490 0.000010058 -0.000002808 0.000002540 -0.000001220 -0.000010255 -0.000010214 0.000013486 0.000000211 -0.000003422 0.000001684 0.000003722 0.000001164 -0.000004797 -0.000004353 0.000005978 0.000004522 -0.000008099 0.000012187 -0.000018363 -0.000009452 -0.000002821 0.000000734 0.000002969 -0.000000962 0.000001615 0.000001181 -0.000000733 -0.000007256 0.000005569 0.000001706 -0.000000637 -0.000003222 0.000003170 0.000003000 0.000002076 0.000006936 -0.000008741 0.000003229 -0.000000950 -0.000001781 0.000003888 -0.000000711 0.000004702 -0.000001739 -0.000000579 -0.000004558 0.000001379 0.000000267 0.000004352 -0.000004501 -0.000001023 0.000003554 0.000007834 -0.000000515 0.000002082 0.000006207 -0.000000717 0.000000605 0.000007690 0.000000530 0.000001531 -0.000001675 0.000002248 -0.000003814 -0.000007020 154.10179999999997 AuxInfo=1/0/N:11,12,9,10,6,7,5,4,8,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,12.1/rA:23OO1NCC3C3C3C3C3C3CC3HHHHHHHHHHH/rB:;;s3;s4;s5;s5;s1s2s4;s6;s7;s3;s9s10;s4;s3;s6;s7;s9;s10;s11;s11;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000228214 EM64L-G09RevD.01 7-Jan-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:11,12,9,10,6,7,5,4,8,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,12.1/rA:23OO1NCC3C3C3C3C3C3CC3HHHHHHHHHHH/rB:;;s3;s4;s5;s5;s1s2s4;s6;s7;s3;s9s10;s4;s3;s6;s7;s9;s10;s11;s11;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19421.inp" -scrdir="/scratch/" chk=000228214-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000228214 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| 0.000097 0.000029 0.115966 0.027555 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.190602e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 678.5677188951 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:11,12,9,10,6,7,5,4,8,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,12.1/rA:23OO1NCC3C3C3C3C3C3CC3HHHHHHHHHHH/rB:;;s3;s4;s5;s5;s1s2s4;s6;s7;s3;s9s10;s4;s3;s6;s7;s9;s10;s11;s11;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.318839 0.000000 2.639338 3.680059 0.000000 2.448741 2.476870 1.461684 0.000000 3.546571 3.033751 2.503668 1.546766 0.000000 4.084055 4.075769 2.880131 2.563639 1.414208 0.000000 4.543877 3.279041 3.774493 2.571444 1.414880 2.445904 0.000000 1.403096 1.247589 2.493584 1.536745 2.508985 3.420421 3.264369 0.000000 5.365576 5.052436 4.274159 3.866059 2.450231 1.412969 2.824105 4.628418 0.000000 5.723195 4.434358 4.922084 3.871771 2.451463 2.825549 1.412991 4.514225 2.446186 0.000000 4.058590 4.896376 1.467850 2.479372 3.197439 3.485904 4.278303 3.805253 4.704939 5.319831 0.000000 6.072322 5.204871 5.126252 4.381197 2.834559 2.451006 2.450304 5.079605 1.414494 1.414697 5.500732 0.000000 3.145542 2.704620 2.152585 1.121632 2.152741 3.399637 2.654551 2.104342 4.567850 4.044721 2.675177 4.828084 0.000000 2.167990 3.780481 1.022291 2.096249 3.344820 3.690584 4.602833 2.546299 5.099173 5.794199 2.124123 6.002322 2.725778 0.000000 3.818490 4.423353 2.498551 2.727640 2.159138 1.095702 3.426883 3.531251 2.196531 3.920855 3.158791 3.454582 3.710079 3.159858 0.000000 4.662287 3.043793 4.122014 2.769670 2.178333 3.439027 1.096491 3.277075 3.920558 2.179229 4.599229 3.443652 2.446984 4.859104 4.327296 0.000000 6.019091 5.962735 4.909444 4.739528 3.441906 2.176981 3.920250 5.466843 1.096149 3.440336 5.281269 2.179791 5.523574 5.669231 2.534438 5.016703 0.000000 6.577465 5.012037 5.889299 4.746912 3.442763 3.921398 2.176821 5.293298 3.440481 1.095854 6.232235 2.180448 4.742750 6.751664 5.016644 2.506910 4.347663 0.000000 4.460587 5.050905 2.175734 2.808036 3.694612 4.293300 4.522936 4.084678 5.476447 5.659412 1.117494 6.069864 2.539599 2.671033 4.144590 4.593727 6.160997 6.447620 0.000000 4.718998 5.244697 2.119492 2.774797 2.924199 3.012715 3.883770 4.256374 4.016453 4.706606 1.105750 4.765376 2.988499 2.997899 2.853241 4.361568 4.561861 5.613091 1.792291 0.000000 4.532891 5.749208 2.109879 3.413497 4.139052 4.170040 5.307836 4.577319 5.353386 6.281411 1.103704 6.304197 3.709548 2.392129 3.594211 5.685734 5.754009 7.231304 1.798710 1.782609 0.000000 7.111974 6.190284 6.190549 5.477210 3.930580 3.444651 3.443660 6.136502 2.182130 2.181477 6.504486 1.096022 5.902375 7.066907 4.365223 4.349272 2.513400 2.513273 7.079072 5.699639 7.265616 0.000000 0.995198 2.392321 3.633813 3.309822 4.293146 4.838106 5.139537 1.968387 6.024673 6.268912 5.046852 6.655020 3.911689 3.120787 4.624100 5.177782 6.664410 7.052258 5.398747 5.704917 5.504791 7.655260 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:11,12,9,10,6,7,5,4,8,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,12.1/rA:23OO1NCC3C3C3C3C3C3CC3HHHHHHHHHHH/rB:;;s3;s4;s5;s5;s1s2s4;s6;s7;s3;s9s10;s4;s3;s6;s7;s9;s10;s11;s11;s11;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.3472803 0.6782010 0.5449682 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= 4250 LenP2D= 14920. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.06D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 140 140 140 140 140 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -553.787200227336 -553.740740605604 0.046459621732 -553.927857804188 -0.187117198584 -553.929499340826 -0.001641536638 -554.015517739393 -0.086018398566 -554.038456189476 -0.022938450083 -554.038641566516 -0.000185377040 -554.038868604439 -0.000227037923 -554.038871371133 -0.000002766694 -554.038945341944 -0.000073970811 -554.038945394905 -0.000000052962 -554.038945470152 -0.000000075246 -554.038945500726 -0.000000030574 -554.038945520278 -0.000000019553 -554.038945520882 -0.000000000604 -554.038945520942 -0.000000000060 -554.038945520957 -0.000000000015 -554.038945521 17 5.513310860174e+02 -2.650218820824e+03 8.662810703903e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089841. IVT= 81028 IEndB= 81028 NGot= 402653184 MDV= 351025376 LenX= 351025376 LenY= 351004771 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652808 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53015680. 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= 2.09D+02 7.04D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.99D-15 1.39D-09 XBig12= 5.01D+01 2.39D+00. 69 vectors produced by pass 2 Test12= 5.99D-15 1.39D-09 XBig12= 2.02D-01 7.94D-02. 69 vectors produced by pass 3 Test12= 5.99D-15 1.39D-09 XBig12= 9.13D-05 8.28D-04. 46 vectors produced by pass 4 Test12= 5.99D-15 1.39D-09 XBig12= 1.14D-08 1.33D-05. 5 vectors produced by pass 5 Test12= 5.99D-15 1.39D-09 XBig12= 8.00D-13 9.33D-08. 1 vectors produced by pass 6 Test12= 5.99D-15 1.39D-09 XBig12= 3.77D-16 2.94D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 328 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 131.430 -5.932 93.635 -0.684 16.132 88.753 225.320 -20.280 165.859 -3.970 57.575 173.560 (Enter /mnt/data/applications/G09/g09/l716.exe) PT794.800S Sun Jan 7 00:33:44 2018 -18.82190 -18.77362 -13.98526 -10.04619 -9.95832 -9.91447 -9.91391 -9.90341 -9.90307 -9.90254 -9.90186 -9.89768 -1.02652 -0.94589 -0.83488 -0.77140 -0.70202 -0.66975 -0.65390 -0.58905 -0.57485 -0.54302 -0.51999 -0.47432 -0.45904 -0.43105 -0.42667 -0.40801 -0.39357 -0.38824 -0.37588 -0.37242 -0.36543 -0.35427 -0.34568 -0.32950 -0.31520 -0.30059 -0.29461 -0.28444 -0.24249 -0.22166 -0.21868 -0.17320 -0.06170 -0.03450 -0.03081 0.02692 0.08092 0.09347 0.10190 0.10849 0.11820 0.12876 0.13725 0.14085 0.14706 0.15736 0.16422 0.17046 0.17566 0.19242 0.20918 0.22427 0.23488 0.23753 0.24818 0.25988 0.27016 0.27899 0.28493 0.28906 0.30546 0.32160 0.34232 0.35839 0.36459 0.36618 0.37155 0.39279 0.39756 0.40303 0.41306 0.42065 0.43991 0.44804 0.46090 0.46650 0.47373 0.50552 0.52335 0.53974 0.54733 0.57600 0.59006 0.61551 0.62060 0.63440 0.65066 0.66277 0.69245 0.71052 0.73851 0.77934 0.79661 0.81916 0.86681 0.87098 0.88007 0.91757 0.92820 0.93517 0.95669 0.99552 1.01967 1.05023 1.05956 1.09074 1.10392 1.12217 1.13922 1.17325 1.18870 1.26594 1.30710 1.33253 1.45575 1.49955 1.59981 1.68848 22.28697 22.43004 22.54737 22.55616 22.56264 22.63332 22.66217 22.68965 22.78344 31.51765 41.43991 41.52673 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 -0.430013 -0.217727 -0.392097 -0.259714 0.435667 -0.366479 -0.390707 0.167704 -0.227429 -0.223897 -0.636902 -0.240342 0.232507 0.308600 0.277912 0.239674 0.224398 0.224657 0.196306 0.241850 0.222945 0.226770 0.386316 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 -0.043697 -0.217727 -0.083497 -0.027207 0.435667 -0.088567 -0.151033 0.167704 -0.003031 0.000760 0.024199 -0.013572 0.00000 -5.08556185e-01 5.26495045e-01 -1.31345996e-02 1.31430133e+02 -5.93178056e+00 9.36352014e+01 -6.83584419e-01 1.61317949e+01 8.87534494e+01 -7.2162 -5.8109 -0.0003 0.0007 0.0008 5.7577 18.5497 38.9372 82.7548 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 18.1950 38.9060 82.7546 108.2156 171.2103 188.0387 236.0058 252.3331 326.6789 393.3403 406.8137 455.1097 482.6574 519.1433 553.9915 601.4115 615.7266 635.7736 683.7227 706.3191 752.5940 829.9183 858.6054 865.6013 937.3684 984.5694 990.6844 1002.1447 1004.0031 1024.2692 1053.4670 1076.9895 1115.4131 1149.5567 1163.8120 1169.7930 1180.2787 1217.9757 1252.1940 1286.3166 1301.5045 1329.5732 1387.2954 1436.8542 1442.6038 1450.5899 1468.7829 1478.7605 1498.0627 1597.4421 1609.2163 1663.4225 2833.9563 2879.3285 3017.1920 3082.6131 3120.4792 3127.0622 3139.3727 3150.1038 3162.6259 3520.2215 3540.7176 8.9171 3.9259 3.8678 3.6702 1.9899 1.4833 4.2809 3.1563 5.6969 3.9521 2.8829 3.8541 2.8476 2.1041 2.2768 2.4114 5.6215 1.9080 3.7884 1.9580 1.7760 4.4363 1.3629 2.8937 1.5127 1.5079 4.2827 1.4719 2.0000 2.1297 2.3987 1.5659 1.2977 1.9154 2.6391 1.1459 1.1423 2.2197 1.5560 1.6578 1.7199 1.3683 7.4230 1.6328 1.3695 1.2220 1.1334 2.0350 1.0481 6.3136 6.1234 9.4316 1.0792 1.0559 1.0764 1.0990 1.0847 1.0881 1.0921 1.0955 1.1014 1.0642 1.0763 0.0017 0.0035 0.0156 0.0253 0.0344 0.0309 0.1405 0.1184 0.3582 0.3603 0.2811 0.4703 0.3909 0.3341 0.4117 0.5139 1.2557 0.4544 1.0434 0.5755 0.5927 1.8003 0.5920 1.2775 0.7831 0.8612 2.4765 0.8709 1.1878 1.3165 1.5684 1.0701 0.9512 1.4913 2.1060 0.9239 0.9375 1.9401 1.4375 1.6161 1.7165 1.4251 8.4172 1.9861 1.6792 1.5150 1.4407 2.6219 1.3858 9.4924 9.3426 15.3759 5.1067 5.1577 5.7735 6.1528 6.2228 6.2688 6.3418 6.4047 6.4906 7.7699 7.9497 2.5469 0.6175 2.0746 0.2065 2.1066 0.6162 1.0457 6.0657 0.6865 7.0963 0.4038 15.1427 12.9798 60.7726 71.6960 22.3361 1.8976 146.3384 36.5579 47.4572 47.6544 6.4557 4.8177 20.4039 4.4734 0.3721 0.7243 4.8567 2.5075 7.4815 283.0188 7.0757 7.6978 30.1120 13.7341 0.7004 0.6477 18.2952 8.6183 23.4067 31.7334 15.9932 1.1192 6.0421 9.6212 46.2554 1.5085 17.6577 18.1005 1.3099 5.0714 176.8963 49.5993 135.4032 37.8827 33.7284 1.5966 4.1859 18.7532 24.0715 27.6524 27.8012 17.6825 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.39 -0.02 0.37 -0.24 0.03 -0.36 -0.02 0.01 -0.08 0.00 0.01 -0.06 -0.01 0.00 0.00 -0.04 0.03 0.00 0.01 -0.03 0.05 0.01 0.01 -0.06 -0.05 0.02 0.05 0.00 -0.04 0.10 -0.07 0.00 -0.11 -0.03 -0.01 0.10 0.03 0.00 -0.06 0.02 0.01 0.02 -0.06 0.05 -0.05 0.03 -0.05 0.05 -0.08 0.04 0.04 0.02 -0.06 0.14 -0.11 -0.03 -0.09 -0.08 0.02 -0.15 -0.07 0.00 -0.10 -0.04 -0.02 0.14 0.41 -0.03 0.38 0.04 0.06 0.09 -0.02 -0.01 0.12 -0.01 0.00 -0.10 -0.01 -0.03 -0.03 -0.01 -0.01 -0.02 -0.07 -0.17 0.11 0.03 0.17 -0.13 0.00 0.00 0.06 -0.07 -0.17 0.13 0.03 0.18 -0.12 0.08 -0.03 -0.12 -0.02 0.01 0.01 -0.01 -0.11 -0.02 -0.03 0.04 -0.15 -0.10 -0.29 0.19 0.07 0.30 -0.24 -0.11 -0.30 0.23 0.07 0.32 -0.21 0.14 -0.05 -0.14 0.09 -0.06 -0.06 0.07 0.00 -0.17 -0.02 0.02 0.02 0.05 0.08 0.15 0.06 0.00 -0.02 0.19 0.06 0.05 -0.03 0.06 0.02 0.01 0.09 -0.01 0.01 0.08 -0.04 0.03 0.01 0.00 -0.02 0.05 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