Gaussian 09 GINC-KIMIK2155 CBGUSER 000000107 EM64L-G09RevD.01 15-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 140.0951 0 1 AuxInfo=1/0/N:11,8,9,6,7,3,5,4,10,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,11.1/rA:21OO1CC3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s4;s4;s6;s7;s1s2s5;s8s9;s3;s3;s5;s5;s6;s7;s8;s9;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16164.inp" -scrdir="/scratch/" chk=000000107.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000000107 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 11 10 21 10 4 5 12 13 6 7 10 14 15 8 16 9 17 11 18 11 19 20 1.3558 0.981 1.2244 1.4915 1.5332 1.0986 1.0985 1.3949 1.395 1.5096 1.0959 1.096 1.3948 1.0869 1.3949 1.0868 1.3949 1.0861 1.3949 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 4 4 4 5 5 12 3 3 6 3 3 3 10 10 14 4 4 8 4 4 9 6 6 11 7 7 11 1 1 2 8 8 9 1 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 21 5 12 13 12 13 13 6 7 7 10 14 15 14 15 15 8 16 16 9 17 17 11 18 18 11 19 19 2 5 5 9 20 20 111.9199 113.7263 109.4366 109.2435 109.6224 109.6886 104.7356 119.9978 120.0074 119.9948 111.6614 110.0993 109.9522 108.0813 108.2911 108.6764 120.0123 120.7034 119.2841 119.9928 120.7116 119.2954 119.9915 120.0163 119.9923 120.0034 120.0059 119.9906 123.2824 112.8939 123.8095 120.0051 119.9951 119.9998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 5 5 12 12 13 13 4 4 4 12 12 12 13 13 13 3 3 7 7 3 3 6 6 3 3 14 14 15 15 4 4 16 16 4 4 17 17 6 6 18 18 7 7 19 19 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 2 5 6 7 6 7 6 7 10 14 15 10 14 15 10 14 15 8 16 8 16 9 17 9 17 1 2 1 2 1 2 11 18 11 18 11 19 11 19 9 20 9 20 8 20 8 20 0.5042 179.1802 -89.9815 90.0046 32.9808 -147.0331 147.1152 -32.8987 -178.5217 -58.4593 61.2505 58.6178 178.6802 -61.61 -55.8627 64.1998 -176.0905 179.9867 0.1225 0.0006 -179.8636 -179.9879 -0.1195 -0.0018 179.8665 -178.0635 0.6043 60.6954 -120.6368 -56.8663 121.8015 -0.0019 -179.9677 179.8642 -0.1016 0.0043 179.9618 -179.8659 0.0916 0.0044 -179.985 179.9702 -0.0192 -0.0056 179.9838 -179.9631 0.0263 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 112 126 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3741 NPrTT= 19176 LenC2= 3497 LenP2D= 12411. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.03D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00325 0.00639 0.00877 0.01618 0.02101 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02160 0.02272 0.03657 0.04280 0.04605 0.05009 0.05495 0.09077 0.09680 0.12723 0.13223 0.14782 0.15973 0.15999 0.16000 0.16000 0.16062 0.20988 0.21995 0.22000 0.22240 0.23395 0.23711 0.24985 0.25766 0.29223 0.30749 0.33808 0.33844 0.34054 0.34159 0.34643 0.35182 0.35231 0.35269 0.35274 0.35301 0.42154 0.42172 0.42570 0.46376 0.46471 0.46485 0.49954 0.51407 0.88869 RFO step: Lambda=-3.43343314D-06. 1 2 3 0.00173709 0.00000182 0.00000000 0.00000161 0.00000121 0.00000121 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 2.65152 1.88242 2.36501 2.87608 2.92580 2.08839 2.08819 2.68126 2.68138 2.86568 2.09191 2.09149 2.67007 2.07428 2.67012 2.07426 2.67240 2.07115 2.67242 2.07119 2.07070 1.90613 1.94087 1.93188 1.93311 1.89824 1.89862 1.85880 2.10777 2.10853 2.06638 1.96741 1.93585 1.93774 1.88828 1.88954 1.83965 2.11063 2.08322 2.08929 2.11036 2.08360 2.08918 2.09643 2.09219 2.09456 2.09665 2.09210 2.09442 2.12643 1.93771 2.21904 2.08591 2.09872 2.09854 0.00040 -3.13842 -1.54914 1.55799 0.56298 -2.61308 2.62062 -0.55544 -3.13563 -1.01518 1.02410 1.01582 3.13626 -1.10763 -1.00211 1.11834 -3.12556 3.10487 -0.04616 -0.00308 3.12908 -3.10475 0.04631 0.00318 -3.12894 -3.12048 0.02406 1.01548 -2.12316 -0.96996 2.17459 -0.00014 3.13608 -3.13227 0.00395 -0.00007 -3.13650 3.13203 -0.00441 0.00330 3.13840 -3.13291 0.00219 -0.00320 -3.13830 3.13322 -0.00188 0.00086 -0.00016 -0.00107 0.00016 0.00006 -0.00002 -0.00001 0.00010 0.00007 -0.00029 -0.00002 -0.00003 0.00027 -0.00006 0.00028 -0.00006 0.00008 0.00000 0.00008 0.00000 0.00000 -0.00019 0.00004 0.00004 0.00001 -0.00003 0.00000 -0.00005 -0.00002 0.00002 0.00000 0.00012 -0.00009 -0.00011 -0.00001 0.00002 0.00008 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00005 -0.00004 0.00000 0.00004 -0.00005 0.00004 -0.00016 0.00012 0.00000 0.00000 0.00000 0.00004 -0.00005 0.00001 0.00002 0.00002 0.00003 -0.00002 -0.00001 0.00001 0.00002 -0.00002 -0.00004 -0.00003 -0.00007 0.00004 0.00005 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00005 -0.00004 0.00009 0.00000 0.00000 -0.00009 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 -0.00001 0.00000 -0.00001 -0.00019 -0.00007 -0.00013 0.00000 -0.00007 -0.00003 -0.00003 -0.00006 -0.00006 0.00007 -0.00005 -0.00005 0.00000 -0.00005 0.00000 -0.00005 -0.00005 -0.00003 -0.00005 -0.00003 -0.00003 0.00024 0.00019 0.00001 -0.00001 -0.00003 -0.00002 -0.00017 -0.00001 -0.00001 0.00002 0.00004 -0.00012 -0.00014 0.00002 0.00003 0.00019 -0.00001 0.00004 -0.00003 -0.00001 0.00004 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00002 0.00012 -0.00012 0.00000 0.00000 0.00000 0.00022 -0.00027 -0.00007 0.00008 0.00003 0.00018 -0.00017 -0.00002 0.00004 0.00000 0.00007 -0.00008 -0.00012 -0.00005 0.00014 0.00010 0.00017 0.00015 0.00019 0.00001 0.00005 -0.00015 -0.00019 -0.00001 -0.00005 0.00028 -0.00025 0.00039 -0.00014 0.00015 -0.00038 0.00000 0.00003 -0.00004 -0.00002 0.00000 -0.00003 0.00004 0.00002 0.00000 0.00003 -0.00003 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00247 -0.00017 -0.00110 0.00029 0.00029 -0.00009 -0.00004 0.00018 0.00013 -0.00141 0.00000 -0.00004 0.00042 -0.00013 0.00045 -0.00013 0.00015 0.00001 0.00013 0.00001 0.00000 -0.00207 -0.00010 0.00055 0.00027 -0.00022 0.00001 -0.00054 -0.00010 0.00009 0.00002 0.00052 -0.00062 -0.00065 0.00025 0.00022 0.00030 -0.00001 0.00003 -0.00003 -0.00003 0.00006 -0.00003 -0.00001 0.00022 -0.00021 0.00002 0.00020 -0.00022 -0.00014 -0.00080 0.00095 0.00001 0.00000 -0.00001 0.00071 -0.00083 0.00099 0.00135 0.00102 0.00138 0.00086 0.00122 -0.00166 -0.00141 -0.00184 -0.00213 -0.00189 -0.00231 -0.00137 -0.00113 -0.00156 0.00025 0.00002 -0.00010 -0.00032 -0.00022 -0.00008 0.00012 0.00026 0.00104 -0.00059 0.00131 -0.00033 0.00072 -0.00092 -0.00001 -0.00005 0.00021 0.00017 -0.00003 -0.00001 -0.00017 -0.00015 0.00010 0.00046 0.00014 0.00051 -0.00008 -0.00044 -0.00010 -0.00046 0.00229 -0.00023 -0.00123 0.00029 0.00022 -0.00013 -0.00007 0.00013 0.00007 -0.00135 -0.00004 -0.00009 0.00043 -0.00018 0.00045 -0.00019 0.00010 -0.00002 0.00008 -0.00002 -0.00003 -0.00184 0.00009 0.00056 0.00027 -0.00024 -0.00001 -0.00071 -0.00010 0.00008 0.00004 0.00056 -0.00074 -0.00079 0.00027 0.00025 0.00048 -0.00002 0.00007 -0.00006 -0.00005 0.00010 -0.00006 -0.00001 0.00025 -0.00024 0.00002 0.00023 -0.00025 -0.00013 -0.00069 0.00082 0.00001 0.00000 -0.00001 0.00093 -0.00111 0.00092 0.00142 0.00106 0.00156 0.00069 0.00119 -0.00162 -0.00141 -0.00177 -0.00222 -0.00201 -0.00237 -0.00123 -0.00103 -0.00139 0.00040 0.00022 -0.00009 -0.00027 -0.00037 -0.00028 0.00011 0.00021 0.00132 -0.00085 0.00170 -0.00047 0.00087 -0.00130 -0.00001 -0.00003 0.00017 0.00016 -0.00003 -0.00004 -0.00012 -0.00013 0.00010 0.00050 0.00011 0.00051 -0.00008 -0.00048 -0.00007 -0.00047 2.65381 1.88218 2.36377 2.87637 2.92602 2.08826 2.08811 2.68138 2.68145 2.86433 2.09187 2.09140 2.67049 2.07410 2.67057 2.07407 2.67250 2.07113 2.67250 2.07116 2.07066 1.90430 1.94096 1.93244 1.93337 1.89800 1.89861 1.85809 2.10767 2.10861 2.06642 1.96798 1.93511 1.93695 1.88855 1.88979 1.84013 2.11062 2.08330 2.08923 2.11032 2.08370 2.08913 2.09642 2.09243 2.09432 2.09667 2.09234 2.09417 2.12630 1.93702 2.21986 2.08592 2.09872 2.09853 0.00133 -3.13953 -1.54822 1.55941 0.56403 -2.61152 2.62131 -0.55425 -3.13725 -1.01660 1.02233 1.01360 3.13426 -1.11000 -1.00334 1.11732 -3.12694 3.10527 -0.04594 -0.00317 3.12881 -3.10512 0.04604 0.00329 -3.12873 -3.11916 0.02322 1.01718 -2.12362 -0.96909 2.17329 -0.00015 3.13605 -3.13210 0.00411 -0.00009 -3.13653 3.13190 -0.00454 0.00340 3.13890 -3.13280 0.00270 -0.00328 -3.13878 3.13315 -0.00235 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001074 0.000153 0.008529 0.001737 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.891945e-06 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 1 1 2 3 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 11 10 21 10 4 5 12 13 6 7 10 14 15 8 16 9 17 11 18 11 19 20 1.4031 0.9961 1.2515 1.522 1.5483 1.1051 1.105 1.4189 1.4189 1.5165 1.107 1.1068 1.4129 1.0977 1.413 1.0976 1.4142 1.096 1.4142 1.096 1.0958 -DE/DX = 0.0009|-DE/DX = -0.0002|-DE/DX = -0.0011|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 10 4 4 4 5 5 12 3 3 6 3 3 3 10 10 14 4 4 8 4 4 9 6 6 11 7 7 11 1 1 2 8 8 9 1 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 21 5 12 13 12 13 13 6 7 7 10 14 15 14 15 15 8 16 16 9 17 17 11 18 18 11 19 19 2 5 5 9 20 20 109.2133 111.2034 110.6887 110.7589 108.7614 108.7831 106.5014 120.7664 120.8101 118.3949 112.7245 110.9163 111.0244 108.1905 108.2626 105.404 120.9304 119.3599 119.7075 120.9147 119.3816 119.7014 120.1166 119.8734 120.0093 120.1293 119.8686 120.0015 121.8353 111.0227 127.1417 119.5136 120.2477 120.2377 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-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 21 21 5 5 12 12 13 13 4 4 4 12 12 12 13 13 13 3 3 7 7 3 3 6 6 3 3 14 14 15 15 4 4 16 16 4 4 17 17 6 6 18 18 7 7 19 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 10 10 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 2 5 6 7 6 7 6 7 10 14 15 10 14 15 10 14 15 8 16 8 16 9 17 9 17 1 2 1 2 1 2 11 18 11 18 11 19 11 19 9 20 9 20 8 20 8 0.023 -179.8182 -88.759 89.2663 32.2562 -149.7185 150.1504 -31.8242 -179.6585 -58.1657 58.6768 58.2019 179.6947 -63.4628 -57.4164 64.0764 -179.0811 177.8958 -2.6447 -0.1763 179.2833 -177.8891 2.6535 0.1821 -179.2753 -178.7905 1.3788 58.1828 -121.648 -55.5745 124.5947 -0.008 179.6841 -179.4656 0.2265 -0.0038 -179.7081 179.4519 -0.2524 0.1892 179.8173 -179.5025 0.1256 -0.1834 -179.8115 179.5205 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 140.0951 AuxInfo=1/0/N:11,8,9,6,7,3,5,4,10,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,11.1/rA:21OO1CC3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s4;s4;s6;s7;s1s2s5;s8s9;s3;s3;s5;s5;s6;s7;s8;s9;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.271404 0.000000 3.731426 2.786862 0.000000 4.919035 4.272060 1.491508 0.000000 2.389486 2.415603 1.533210 2.532902 0.000000 5.654381 5.129788 2.500167 1.394930 3.361731 0.000000 5.657035 5.095566 2.500351 1.395004 3.362115 2.416091 0.000000 6.895617 6.487715 3.781946 2.416094 4.590601 1.394762 2.789963 0.000000 6.897816 6.460705 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5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 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 C 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13229 0.85944 0.95209 0.86521 1.01939 1.26720 1.19278 0.20080 0.50673 0.39620 1.13248 0.85921 0.97486 0.84032 1.29699 1.01343 1.08896 0.41546 0.36768 0.23092 1.17419 0.81417 0.72178 0.68326 0.87167 0.95117 0.88348 0.06698 0.27142 0.12146 1.17436 0.81393 0.75889 0.35631 0.90963 0.92812 0.77029 -0.15491 -0.24293 0.17172 1.17422 0.81416 0.73148 0.61639 0.84501 0.94492 0.91240 0.08258 0.24414 0.13467 1.17435 0.81402 0.75256 0.53109 0.92112 0.93536 0.77987 0.10143 0.17283 0.24294 1.17435 0.81401 0.75250 0.53156 0.92118 0.93572 0.77946 0.10305 0.17365 0.24055 1.17438 0.81411 0.75652 0.50380 0.91989 0.93993 0.76445 0.03258 0.09864 0.22788 1.17438 0.81411 0.75654 0.50379 0.91963 0.93977 0.76478 0.03071 0.09726 0.23089 1.17461 0.81401 0.81145 0.19844 0.90818 0.71801 0.83231 0.11654 0.18034 0.07290 1.17438 0.81414 0.75519 0.51545 0.93435 0.91857 0.77396 0.15425 -0.03122 0.23730 0.51466 0.25322 0.51431 0.25194 0.51087 0.22624 0.51075 0.22715 0.52092 0.23773 0.52092 0.23733 0.52096 0.24888 0.52096 0.24894 0.52057 0.24655 0.47777 0.14313 -0.0696 0.1140 -1.4780 1.4841 -55.9565 -58.4612 -72.3513 0.4029 -4.0938 0.7267 6.2999 3.7951 -10.0949 0.4029 -4.0938 0.7267 37.3479 -0.2144 3.7920 -6.2881 2.3568 -35.3605 -8.3186 -0.1158 0.6669 0.7607 -2068.2451 -297.4931 -229.9727 8.4329 -93.9041 -0.9265 0.9567 1.4916 -0.1314 -461.7111 -557.6570 -94.6073 6.2945 5.0187 0.2943 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0951 AuxInfo=1/0/N:11,8,9,6,7,3,5,4,10,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,11.1/rA:21OO1CC3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s4;s4;s6;s7;s1s2s5;s8s9;s3;s3;s5;s5;s6;s7;s8;s9;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.321113 0.000000 3.787901 2.902434 0.000000 4.940606 4.408929 1.521954 0.000000 2.407283 2.481470 1.548267 2.533377 0.000000 5.668308 5.279865 2.557105 1.418860 3.372993 0.000000 5.682751 5.263783 2.557712 1.418923 3.378230 2.437477 0.000000 6.886364 6.652753 3.859373 2.463826 4.602822 1.412938 2.820102 0.000000 6.898195 6.639916 3.859690 2.463712 4.606562 2.819814 1.412964 2.443401 0.000000 1.403126 1.251507 2.551612 3.891764 1.516451 4.724785 4.724626 6.034113 6.033911 0.000000 7.430888 7.242020 4.373269 2.851811 5.114606 2.449786 2.449973 1.414172 1.414182 6.597086 0.000000 4.066641 2.832456 1.105128 2.173957 2.172342 2.717247 3.419824 4.108950 4.604911 2.776081 4.884207 0.000000 4.074948 2.806960 1.105021 2.174762 2.172545 3.421376 2.717456 4.606710 4.109686 2.770258 4.885616 1.770906 0.000000 2.638953 3.170883 2.201433 2.784679 1.106991 3.780817 3.171568 4.798608 4.333527 2.138493 5.031024 3.100519 2.550392 0.000000 2.620035 3.185803 2.202637 2.790253 1.106769 3.169395 3.793956 4.334610 4.811163 2.139267 5.038619 2.547519 3.101337 1.761034 0.000000 5.524240 5.091714 2.758497 2.178355 3.450245 1.097664 3.433326 2.176800 3.917435 4.605816 3.442079 2.513077 3.742786 4.113405 3.050940 0.000000 5.551007 5.062369 2.759856 2.178635 3.459752 3.433449 1.097649 3.917707 2.176745 4.605936 3.442162 3.741426 2.512583 3.062276 4.130111 4.341908 0.000000 7.587830 7.411541 4.733095 3.453104 5.409222 2.177220 3.916083 1.096008 3.438244 6.793106 2.179792 4.810846 5.554704 5.688472 4.977766 2.502820 5.013673 0.000000 7.606915 7.391127 4.733650 3.453033 5.414899 3.915813 2.177205 3.438207 1.096025 6.792826 2.179731 5.552775 4.811402 4.980293 5.703591 5.013421 2.502666 4.346459 0.000000 8.449819 8.334223 5.469004 3.947573 6.170845 3.443808 3.443884 2.182148 2.182050 7.665500 1.095765 5.960582 5.962029 6.032843 6.040659 4.347772 4.347670 2.514311 2.514035 0.000000 0.996131 2.394224 4.514574 5.785736 3.275189 6.531727 6.540977 7.795487 7.803181 1.970017 8.364362 4.669475 4.672966 3.551563 3.539719 6.323038 6.340452 8.486630 8.499208 9.398204 0.000000 3.1364083 0.4460794 0.4359435 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= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F 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= 3741 NPrTT= 19176 LenC2= 3495 LenP2D= 12356. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.14D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -498.518376687133 -498.516143205830 0.002233481304 -498.679886571100 -0.163743365270 -498.568682083548 0.111204487552 -498.750084236045 -0.181402152496 -498.768626751641 -0.018542515596 -498.768957028953 -0.000330277312 -498.769021991345 -0.000064962392 -498.769027994448 -0.000006003103 -498.768868295194 0.000159699254 -498.768868330263 -0.000000035069 -498.768868505039 -0.000000174776 -498.768868524491 -0.000000019453 -498.768868547444 -0.000000022953 -498.768868548057 -0.000000000612 -498.768868548099 -0.000000000043 -498.768868548107 -0.000000000008 -498.768868548 17 4.969786290721e+02 -2.275479348452e+03 7.240075468892e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37452482. IVT= 71632 IEndB= 71632 NGot= 2818572288 MDV= 2782243787 LenX= 2782243787 LenY= 2782226446 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.73873969e-02 4.48428490e-02 -5.81501137e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.007015100 0.001645499 -0.031303883 0.019412820 -0.003877206 0.040913244 0.008756998 -0.001013789 0.012090282 0.012566311 0.000339250 0.001338578 0.000372519 -0.000793465 0.001202366 -0.002611854 0.009506535 -0.001368842 -0.002607531 -0.009291478 -0.002040283 -0.005387375 0.010392872 -0.001441540 -0.005204774 -0.010298182 -0.002183233 -0.029374445 0.003368496 -0.007113731 -0.013348368 0.000054076 -0.003397472 0.003557272 0.004305405 0.001196463 0.003862970 -0.004289024 0.000833478 -0.002185088 -0.002311137 -0.007364865 -0.001410510 0.002861398 -0.007165293 0.004726524 0.004867959 0.002065535 0.004785648 -0.005037564 0.001734307 -0.003591369 0.005825712 -0.000484408 -0.003542887 -0.005807186 -0.000894288 -0.006698377 0.000010333 -0.001508073 0.010906415 -0.000458506 0.004891659 0.040913244 0.009470050 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -498.776021167652 -498.776748497918 -0.000727330266 -498.776646709904 0.000101788014 -498.776767226276 -0.000120516373 -498.776772404381 -0.000005178105 -498.776714847197 0.000057557184 -498.776714929162 -0.000000081964 -498.776715004429 -0.000000075268 -498.776715031682 -0.000000027253 -498.776715046480 -0.000000014797 -498.776715047841 -0.000000001362 -498.776715047835 0.000000000007 -498.776715047847 -0.000000000013 -498.776715048 13 4.962913650916e+02 -2.258613496078e+03 7.159826809231e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37452482. IVT= 71632 IEndB= 71632 NGot= 2818572288 MDV= 2782243787 LenX= 2782243787 LenY= 2782226446 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= 8515 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 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 -18.813651 -18.771408 -10.042110 -9.923060 -9.917522 -9.908191 -9.908159 -9.907537 -9.906968 -9.906223 -9.906203 -1.019858 -0.939603 -0.780604 -0.732282 -0.679371 -0.675132 -0.612928 -0.547346 -0.546765 -0.519381 -0.465280 -0.445562 -0.438426 -0.415729 -0.404736 -0.403914 -0.374607 -0.362747 -0.361649 -0.358140 -0.335643 -0.315976 -0.315801 -0.299172 -0.295904 -0.279761 -0.238460 -0.227457 -0.219900 -0.055655 -0.038754 -0.038677 0.036037 0.086669 0.089873 0.096262 0.112581 0.127945 0.135134 0.141431 0.145682 0.157649 0.158028 0.160328 0.183446 0.185316 0.209300 0.225718 0.228847 0.258566 0.259280 0.264855 0.277794 0.286102 0.310649 0.311231 0.321424 0.328008 0.344635 0.353636 0.369569 0.372754 0.381038 0.401559 0.403776 0.410918 0.414034 0.430667 0.432189 0.445775 0.477568 0.486977 0.506004 0.527937 0.536806 0.561273 0.607636 0.612360 0.616561 0.632495 0.649872 0.671863 0.688769 0.737975 0.749712 0.762405 0.806451 0.828463 0.887135 0.897813 0.914857 0.916992 0.928735 0.982090 1.022988 1.030349 1.049565 1.075812 1.105129 1.151322 1.177653 1.220762 1.252419 1.313436 1.396322 1.490236 1.560455 1.667334 22.301168 22.390055 22.530027 22.551484 22.601617 22.647520 22.668886 22.672146 22.775139 41.447867 41.517278 29.116176 29.117261 15.958184 15.955876 15.955811 15.956328 15.955546 15.956868 15.956316 15.954316 15.955849 2.510942 2.857169 1.472348 1.462623 1.620197 1.603387 1.629464 1.427855 1.765205 1.457777 1.092868 1.499646 1.086267 2.243296 1.387526 1.386303 1.203914 1.421691 1.507519 1.375960 2.033565 1.218060 1.053070 1.492392 1.328159 2.399464 2.356475 1.131837 1.282171 2.211557 1.426732 1.438340 1.556645 1.193651 1.484817 1.191168 1.170552 1.094094 1.148814 1.319416 2.283431 1.298458 1.269446 1.737313 1.371328 1.178738 1.406629 1.401194 1.137992 1.171127 1.313881 1.143526 1.209423 1.380620 1.156460 1.753446 1.425295 1.995747 1.553687 1.730534 1.626336 1.406431 1.702855 2.039588 2.208130 1.966456 1.617151 2.167316 1.557147 2.443923 2.525672 1.985093 2.539230 1.927654 2.129222 2.298662 2.042430 2.763205 2.263584 3.106240 2.153338 2.163857 2.201839 2.772798 2.314381 2.815263 2.561049 2.807125 2.841424 3.025556 2.938404 2.977219 2.962040 3.057792 2.659250 3.064920 2.980656 2.464317 2.716786 2.580117 2.701097 2.657596 2.720382 2.671019 2.763144 3.009720 4.767336 5.179326 57.409041 57.403761 57.410439 57.406397 57.403062 57.393920 57.379077 57.395976 57.381757 105.854738 105.843300 4.962913650916D+02 PT474.300S 2017-04-15T02:40:58.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O C C C C C C C C C H H H H H H H H H H -0.392133 -0.220317 -0.559603 0.514596 -0.499959 -0.425574 -0.426034 -0.232183 -0.231861 0.173230 -0.246368 0.232118 0.233757 0.262885 0.262099 0.241354 0.241758 0.230153 0.230102 0.232878 0.379104 0.00000 -9.90819 -9.90816 -9.90754 -9.90697 -9.90622 -9.90620 -1.01986 -0.93960 -0.78060 -0.73228 -0.67937 -0.67513 -0.61293 -0.54735 -0.54676 -0.51938 -0.46528 -0.44556 -0.43843 -0.41573 -0.40474 -0.40391 -0.37461 -0.36275 -0.36165 -0.35814 -0.33564 -0.31598 -0.31580 -0.29917 -0.29590 -0.27976 -0.23846 -0.22746 -0.21990 -0.05565 -0.03875 -0.03868 0.03604 0.08667 0.08987 0.09626 0.11258 0.12795 0.13513 0.14143 0.14568 0.15765 0.15803 0.16033 0.18345 0.18532 0.20930 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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 -18.81365 -18.77141 -10.04211 -9.92306 -9.91752 -9.90819 -9.90816 -9.90754 -9.90697 -9.90622 -9.90620 -1.01986 -0.93960 -0.78060 -0.73228 -0.67937 -0.67513 -0.61293 -0.54735 -0.54676 -0.51938 -0.46528 -0.44556 -0.43843 -0.41573 -0.40474 -0.40391 -0.37461 -0.36275 -0.36165 -0.35814 -0.33564 -0.31598 -0.31580 -0.29917 -0.29590 -0.27976 -0.23846 -0.22746 -0.21990 -0.05565 -0.03875 -0.03868 0.03604 0.08667 0.08987 0.09626 0.11258 0.12795 0.13513 0.14143 0.14568 0.15765 0.15803 0.16033 0.18345 0.18532 0.20930 0.22572 0.22885 0.25857 0.25928 0.26485 0.27779 0.28610 0.31065 0.31123 0.32142 0.32801 0.34463 0.35364 0.36957 0.37275 0.38104 0.40156 0.40378 0.41092 0.41403 0.43067 0.43219 0.44577 0.47757 0.48698 0.50600 0.52794 0.53681 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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 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 C 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13238 0.85936 0.95523 0.88897 1.01634 1.26628 1.15975 0.22573 0.51663 0.39329 1.13255 0.85916 0.97815 0.85402 1.27014 1.01251 1.09029 0.40316 0.37438 0.25922 1.17424 0.81420 0.72067 0.69807 0.85846 0.94764 0.87542 0.07561 0.27551 0.11845 1.17442 0.81399 0.75678 0.39698 0.89131 0.91588 0.76580 -0.13400 -0.24414 0.17043 1.17425 0.81417 0.72931 0.63348 0.83659 0.94087 0.90682 0.07304 0.24236 0.13423 1.17440 0.81406 0.75190 0.55119 0.90775 0.92538 0.77735 0.09588 0.16421 0.24431 1.17440 0.81406 0.75187 0.55160 0.90774 0.92608 0.77657 0.09683 0.16693 0.24153 1.17442 0.81415 0.75604 0.51947 0.90524 0.93198 0.76484 0.03923 0.09466 0.22579 1.17442 0.81415 0.75606 0.51936 0.90513 0.93167 0.76522 0.03861 0.09152 0.22928 1.17473 0.81398 0.81310 0.23792 0.90254 0.70007 0.80681 0.11528 0.18700 0.05970 1.17442 0.81418 0.75496 0.53313 0.92254 0.90836 0.77182 0.15145 -0.02785 0.23866 0.51135 0.25790 0.51121 0.25662 0.50546 0.22822 0.50563 0.22840 0.51611 0.25102 0.51609 0.25078 0.51615 0.25878 0.51614 0.25883 0.51586 0.25565 0.47294 0.15036 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O C C C C C C C C C H H H H H H H H H H -0.413959 -0.233585 -0.558282 0.492539 -0.485123 -0.406413 -0.407617 -0.225829 -0.225421 0.188872 -0.241666 0.230751 0.232166 0.266314 0.265969 0.232871 0.233126 0.225071 0.225029 0.228492 0.376695 0.00000 -1.97108089e-01 3.33024142e-02 -5.52304017e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5010 0.0846 -1.4038 1.4929 -58.3984 -58.6493 -72.3709 0.3101 -3.8480 0.6562 4.7411 4.4902 -9.2313 0.3101 -3.8480 0.6562 21.4641 -0.7793 4.8461 -7.4346 2.1790 -41.0510 -7.9637 -0.3679 1.0970 0.5230 -2189.1263 -302.9601 -250.4020 6.5098 -113.5891 -3.2022 1.2009 -1.3329 0.1604 -471.8601 -565.1875 -98.5102 5.4193 4.9057 -0.6947 0 -498.776715 7.132E-9 3.158E-4 3.5248873,3.3383869,-6.8632742,0.2305326,-2.8608968,0.4878627 C01 [X(C9H10O2)] -0.1971081 0.0333024 -0.552304 @ 0.000542992 0.000110140 -0.000853259 -0.000397811 0.000146695 -0.000995248 -0.000103415 0.000046449 -0.000081194 -0.000065676 -0.000042686 -0.000056624 0.000536488 0.000110276 -0.000169104 0.000263608 0.000106784 0.000073325 0.000268980 -0.000088593 0.000106113 -0.000166677 0.000115676 -0.000043480 -0.000181953 -0.000091931 -0.000047729 -0.000268423 -0.000353127 0.001775758 -0.000109110 -0.000004853 0.000002458 0.000075409 -0.000083578 0.000046645 0.000041831 0.000053701 0.000053005 -0.000035440 -0.000045107 0.000099995 -0.000064279 0.000010216 0.000093647 -0.000037769 -0.000040866 -0.000024893 -0.000045219 0.000046748 -0.000012147 -0.000035819 -0.000014605 -0.000007360 -0.000041299 0.000021747 0.000004771 0.000002672 0.000003814 -0.000012728 -0.000179090 -0.000006900 0.000048047 140.0951 AuxInfo=1/0/N:11,8,9,6,7,3,5,4,10,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,11.1/rA:21OO1CC3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s4;s4;s6;s7;s1s2s5;s8s9;s3;s3;s5;s5;s6;s7;s8;s9;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2155 CBGUSER 000000107 EM64L-G09RevD.01 15-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H10O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 140.0951 0 1 AuxInfo=1/0/N:11,8,9,6,7,3,5,4,10,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,11.1/rA:21OO1CC3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s4;s4;s6;s7;s1s2s5;s8s9;s3;s3;s5;s5;s6;s7;s8;s9;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17061.inp" -scrdir="/scratch/" chk=000000107-Freq.chk nprocshared=12 mem=21GB #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 000000107 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.001775 0.000316 0.032263 0.012212 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -4.598974e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 547.5627393756 130 304 130 40 40 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0951 AuxInfo=1/0/N:11,8,9,6,7,3,5,4,10,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,11.1/rA:21OO1CC3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s4;s4;s6;s7;s1s2s5;s8s9;s3;s3;s5;s5;s6;s7;s8;s9;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.321113 0.000000 3.787900 2.902433 0.000000 4.940607 4.408929 1.521955 0.000000 2.407283 2.481469 1.548267 2.533377 0.000000 5.668309 5.279865 2.557106 1.418861 3.372994 0.000000 5.682750 5.263782 2.557712 1.418923 3.378231 2.437477 0.000000 6.886364 6.652752 3.859373 2.463825 4.602822 1.412937 2.820103 0.000000 6.898195 6.639916 3.859690 2.463712 4.606562 2.819815 1.412964 2.443402 0.000000 1.403127 1.251507 2.551611 3.891764 1.516450 4.724785 4.724626 6.034113 6.033911 0.000000 7.430888 7.242019 4.373269 2.851810 5.114607 2.449786 2.449973 1.414172 1.414182 6.597086 0.000000 4.066641 2.832455 1.105127 2.173957 2.172341 2.717247 3.419823 4.108949 4.604910 2.776081 4.884206 0.000000 4.074948 2.806960 1.105021 2.174762 2.172545 3.421377 2.717456 4.606710 4.109685 2.770258 4.885615 1.770905 0.000000 2.638953 3.170883 2.201433 2.784680 1.106992 3.780817 3.171568 4.798608 4.333527 2.138493 5.031024 3.100519 2.550393 0.000000 2.620035 3.185802 2.202637 2.790254 1.106769 3.169396 3.793956 4.334610 4.811164 2.139267 5.038619 2.547519 3.101337 1.761035 0.000000 5.524241 5.091714 2.758497 2.178354 3.450246 1.097663 3.433326 2.176799 3.917435 4.605817 3.442078 2.513077 3.742786 4.113406 3.050940 0.000000 5.551007 5.062370 2.759857 2.178636 3.459753 3.433450 1.097649 3.917706 2.176745 4.605936 3.442161 3.741426 2.512583 3.062276 4.130112 4.341908 0.000000 7.587830 7.411541 4.733095 3.453104 5.409222 2.177219 3.916083 1.096008 3.438245 6.793105 2.179792 4.810845 5.554703 5.688471 4.977766 2.502819 5.013672 0.000000 7.606915 7.391127 4.733651 3.453033 5.414900 3.915814 2.177206 3.438207 1.096024 6.792826 2.179731 5.552774 4.811402 4.980293 5.703591 5.013421 2.502666 4.346459 0.000000 8.449819 8.334223 5.469005 3.947572 6.170846 3.443808 3.443885 2.182148 2.182050 7.665500 1.095765 5.960582 5.962029 6.032843 6.040659 4.347772 4.347670 2.514311 2.514035 0.000000 0.996131 2.394225 4.514574 5.785737 3.275189 6.531727 6.540977 7.795487 7.803182 1.970017 8.364362 4.669475 4.672967 3.551563 3.539719 6.323038 6.340452 8.486630 8.499208 9.398204 0.000000 C9H10O2 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 0 140.0951 AuxInfo=1/0/N:11,8,9,6,7,3,5,4,10,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,11.1/rA:21OO1CC3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s4;s4;s6;s7;s1s2s5;s8s9;s3;s3;s5;s5;s6;s7;s8;s9;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 3.1364077 0.4460794 0.4359435 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= 3741 NPrTT= 19176 LenC2= 3495 LenP2D= 12356. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 1.14D-03 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 128 128 128 128 128 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -498.538748109073 -498.514975611268 0.023772497804 -498.679724977249 -0.164749365980 -498.540815608041 0.138909369208 -498.756809052488 -0.215993444447 -498.776275349474 -0.019466296986 -498.776736596965 -0.000461247491 -498.776771528888 -0.000034931923 -498.776775720070 -0.000004191182 -498.776715573731 0.000060146339 -498.776715522933 0.000000050798 -498.776715722307 -0.000000199374 -498.776715755283 -0.000000032976 -498.776715777632 -0.000000022349 -498.776715778673 -0.000000001041 -498.776715778700 -0.000000000028 -498.776715778705 -0.000000000004 -498.776715779 17 4.962913645624e+02 -2.258613501304e+03 7.159826815877e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37452698. IVT= 71848 IEndB= 71848 NGot= 2818572288 MDV= 2782243571 LenX= 2782243571 LenY= 2782226230 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571944 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37387146. 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 5.45D-15 1.52D-09 XBig12= 1.93D+02 7.79D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 5.45D-15 1.52D-09 XBig12= 6.43D+01 2.99D+00. 63 vectors produced by pass 2 Test12= 5.45D-15 1.52D-09 XBig12= 2.40D-01 8.88D-02. 63 vectors produced by pass 3 Test12= 5.45D-15 1.52D-09 XBig12= 1.14D-04 1.31D-03. 42 vectors produced by pass 4 Test12= 5.45D-15 1.52D-09 XBig12= 1.88D-08 2.24D-05. 6 vectors produced by pass 5 Test12= 5.45D-15 1.52D-09 XBig12= 9.43D-13 9.76D-08. 2 vectors produced by pass 6 Test12= 5.45D-15 1.52D-09 XBig12= 3.98D-16 2.23D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 302 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 97.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 132.430 -0.366 92.449 -11.602 -0.489 67.783 211.333 -1.235 186.407 -34.645 -0.687 129.794 (Enter /mnt/data/applications/G09/g09/l716.exe) PT487.100S 2017-04-15T02:41:52.000+02:00 -18.81365 -18.77141 -10.04211 -9.92306 -9.91752 -9.90819 -9.90816 -9.90754 -9.90697 -9.90622 -9.90620 -1.01986 -0.93960 -0.78060 -0.73228 -0.67937 -0.67513 -0.61293 -0.54735 -0.54676 -0.51938 -0.46528 -0.44556 -0.43843 -0.41573 -0.40474 -0.40391 -0.37461 -0.36275 -0.36165 -0.35814 -0.33564 -0.31598 -0.31580 -0.29917 -0.29590 -0.27976 -0.23846 -0.22746 -0.21990 -0.05565 -0.03875 -0.03868 0.03604 0.08667 0.08987 0.09626 0.11258 0.12795 0.13513 0.14143 0.14568 0.15765 0.15803 0.16033 0.18345 0.18532 0.20930 0.22572 0.22885 0.25857 0.25928 0.26485 0.27779 0.28610 0.31065 0.31123 0.32142 0.32801 0.34464 0.35364 0.36957 0.37275 0.38104 0.40156 0.40378 0.41092 0.41403 0.43067 0.43219 0.44577 0.47757 0.48698 0.50600 0.52794 0.53681 0.56127 0.60764 0.61236 0.61656 0.63249 0.64987 0.67186 0.68877 0.73797 0.74971 0.76241 0.80645 0.82846 0.88714 0.89781 0.91486 0.91699 0.92873 0.98209 1.02299 1.03035 1.04956 1.07581 1.10513 1.15132 1.17765 1.22076 1.25242 1.31344 1.39632 1.49024 1.56045 1.66733 22.30117 22.39006 22.53003 22.55148 22.60162 22.64752 22.66889 22.67215 22.77514 41.44787 41.51728 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 O O C C C C C C C C C H H H H H H H H H H -0.413960 -0.233585 -0.558279 0.492539 -0.485123 -0.406421 -0.407612 -0.225829 -0.225422 0.188873 -0.241666 0.230750 0.232166 0.266315 0.265968 0.232873 0.233126 0.225071 0.225029 0.228492 0.376695 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O C C C C C C C C C -0.037265 -0.233585 -0.095363 0.492539 0.047160 -0.173548 -0.174486 -0.000758 -0.000392 0.188873 -0.013174 0.00000 1.96415068e-01 -3.29286671e-02 -5.52573363e-01 1.32430414e+02 -3.65740768e-01 9.24486583e+01 -1.16018121e+01 -4.89387156e-01 6.77827896e+01 -11.1557 -4.7283 -0.0008 -0.0008 -0.0007 12.5643 20.4873 32.0694 74.7568 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.3455 31.2484 74.7499 75.9035 184.7674 252.1331 327.5828 402.3387 411.1710 504.8471 517.7109 537.5114 606.2362 617.4373 641.2715 706.4963 759.5938 780.3264 800.0712 854.2160 877.0219 925.2676 975.8935 990.0318 994.9136 996.9959 1021.4562 1027.9924 1080.6211 1086.2194 1152.8419 1172.4742 1187.4788 1219.4187 1240.9214 1270.5138 1304.7608 1327.8688 1368.7161 1382.9901 1439.2946 1441.0694 1476.2211 1484.2213 1593.5695 1616.0270 1661.8025 2999.3815 3012.2579 3044.5745 3074.8745 3113.5259 3113.9683 3131.6050 3143.5338 3162.5760 3510.1485 7.6879 3.5584 4.4022 2.4358 6.9531 4.9925 2.3529 2.8227 4.5984 1.7739 3.3843 4.8380 4.7991 6.3499 1.3178 1.7704 1.8647 1.3708 4.8433 1.2471 2.8571 1.6140 1.3882 6.2776 1.3154 1.8554 3.4076 2.3125 2.4608 1.5665 1.1810 1.0517 1.1164 2.4396 1.4369 1.1772 1.7571 1.2498 1.8043 7.8137 1.0837 2.1729 1.1250 2.2378 6.0477 6.2045 8.1539 1.0613 1.0600 1.0988 1.1030 1.0883 1.0864 1.0904 1.0957 1.1014 1.0639 0.0014 0.0020 0.0145 0.0083 0.1399 0.1870 0.1488 0.2692 0.4580 0.2664 0.5344 0.8236 1.0392 1.4263 0.3193 0.5206 0.6339 0.4918 1.8266 0.5361 1.2948 0.8141 0.7789 3.6253 0.7672 1.0866 2.0948 1.4398 1.6931 1.0890 0.9248 0.8518 0.9276 2.1373 1.3036 1.1196 1.7625 1.2984 1.9916 8.8053 1.3227 2.6586 1.4444 2.9045 9.0486 9.5468 13.2670 5.6254 5.6670 6.0009 6.1444 6.2161 6.2066 6.3002 6.3792 6.4907 7.7235 0.7976 0.0002 0.5216 0.5249 3.8226 0.3541 0.0006 0.0063 9.5235 27.3188 49.6273 12.4247 7.7249 0.2204 131.0395 52.7781 40.7385 7.7582 5.6905 0.0794 1.2451 1.7357 0.0127 0.9783 0.1258 4.0797 122.8973 80.5066 102.5864 6.6009 2.7737 0.1491 0.1963 0.2911 1.4499 0.1275 53.4197 0.2101 44.9671 0.1063 28.3481 7.3892 18.6584 16.1119 1.3214 9.4438 223.0538 5.6691 20.6910 0.1779 17.4955 6.2793 12.5600 8.7144 44.0767 22.5171 18.3656 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.36 -0.02 0.00 -0.46 0.03 0.00 0.11 0.00 0.00 0.06 0.00 0.00 0.04 0.00 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