Gaussian 09 GINC-KIMIK2065 CBGUSER 000034565 EM64L-G09RevD.01 10-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 228.16199999999986 0 1 AuxInfo=1/0/N:18,17,15,16,9,12,10,11,13,14,7,8,5,6,4,3,2,1/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2/rA:32OON2N2C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;s3;s3;s1s5;s4;s2;s5;s7;s7;s6;s8s10;s8s11;s9;s12s15;s1;s2;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9662.inp" -scrdir="/scratch/" chk=000034565.chk nprocshared=4 mem=3GB #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 000034565 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 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 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 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 3 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 17 17 17 18 18 18 6 17 8 18 4 5 7 6 9 12 10 11 13 14 15 19 13 20 14 21 16 22 23 24 16 25 26 27 28 29 30 31 32 1.3628 1.426 1.3612 1.4267 1.2535 1.4053 1.3984 1.3922 1.3923 1.395 1.3947 1.3949 1.395 1.3948 1.3949 1.0868 1.3948 1.0869 1.3949 1.0872 1.3949 1.0844 1.0866 1.0846 1.3946 1.0861 1.0863 1.0954 1.0953 1.0951 1.0952 1.0953 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 6 8 4 3 3 3 6 1 1 5 4 4 10 2 2 13 5 5 15 7 7 13 7 7 14 6 6 16 8 8 10 8 8 11 9 9 16 12 12 15 1 1 1 27 27 28 2 2 2 30 30 31 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 17 18 5 7 6 9 9 5 12 12 10 11 11 13 14 14 15 19 19 13 20 20 14 21 21 16 22 22 10 23 23 11 24 24 16 25 25 15 26 26 27 28 29 28 29 29 30 31 32 31 32 32 117.0104 117.0677 109.99 110.0123 120.4233 119.2009 120.3758 120.9782 119.2129 119.8089 120.0179 119.9793 120.0027 120.0041 119.9983 119.9975 119.8076 120.7203 119.472 120.002 120.5455 119.4525 120.0037 120.4731 119.5232 120.0019 124.1557 115.8424 119.9993 120.3314 119.6693 119.9947 123.8488 116.1565 120.0078 119.9929 119.9992 119.998 120.0664 119.9357 111.6601 111.6501 107.0753 112.4381 106.8122 106.8109 111.5619 111.557 107.1675 112.2731 106.9624 106.9632 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 17 17 6 6 6 18 18 8 8 8 5 4 4 3 3 3 3 9 9 3 3 6 6 1 1 5 5 4 4 11 11 4 4 10 10 2 2 14 14 2 2 13 13 5 5 19 19 7 7 20 20 7 7 21 21 6 6 22 22 9 9 25 25 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 15 6 6 17 17 17 8 8 18 18 18 4 5 5 7 7 6 6 6 6 9 9 9 9 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 5 12 27 28 29 13 14 30 31 32 7 6 9 10 11 1 12 1 12 15 19 15 19 16 22 16 22 13 20 13 20 14 21 14 21 10 23 10 23 11 24 11 24 16 25 16 25 8 23 8 23 8 24 8 24 15 26 15 26 12 26 12 26 -179.9993 -0.0708 63.4504 -63.3834 -179.963 -179.9973 -0.0012 63.2365 -63.2265 -179.9942 179.9874 -90.0783 89.9925 90.0032 -89.9008 0.0001 -179.928 179.9285 0.0003 179.9191 0.0026 -0.0101 -179.9266 -179.9159 0.0611 0.0135 179.9905 -179.8958 0.119 0.0082 -179.977 179.9055 -0.1083 0.0015 179.9876 -179.9841 -0.0032 0.0197 -179.9994 179.9938 -0.002 -0.0101 179.9941 0.0061 -179.9763 179.9236 -0.0588 -0.0188 -179.9998 179.9665 -0.0145 -0.0005 179.9956 -179.9868 0.0093 -0.0175 179.987 -179.9964 0.0081 0.0077 -179.9968 179.9901 -0.0144 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 158 192 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 32 32 32 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= 9316 NPrTT= 48006 LenC2= 7974 LenP2D= 25853. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 5.42D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00311 0.00998 0.01340 0.01476 0.01910 0.02092 0.02134 0.02153 0.02155 0.02156 0.02157 0.02158 0.02158 0.02160 0.02163 0.02168 0.02173 0.02180 0.02186 0.02198 0.02209 0.02235 0.02347 0.02549 0.07516 0.09423 0.10036 0.10719 0.10733 0.12346 0.14652 0.15386 0.15962 0.16000 0.16000 0.16000 0.16001 0.16003 0.16014 0.16025 0.16041 0.16069 0.16184 0.19828 0.21840 0.21969 0.22061 0.22697 0.23062 0.24575 0.24712 0.25012 0.25318 0.26270 0.28092 0.30064 0.30636 0.34027 0.34085 0.34203 0.34210 0.34220 0.34239 0.34732 0.35152 0.35189 0.35213 0.35227 0.35277 0.35303 0.35523 0.37844 0.39809 0.41553 0.42213 0.42446 0.43327 0.43599 0.44706 0.46163 0.46356 0.46528 0.46784 0.46937 0.47047 0.47591 0.51439 0.53189 0.55929 0.86104 RFO step: Lambda=-9.53358258D-08. 1 2 0.00084750 0.00000050 0.00000032 0.00000021 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 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 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 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 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 2.63640 2.77068 2.64424 2.77128 2.48230 2.69486 2.69496 2.71566 2.68941 2.68212 2.69037 2.69035 2.68243 2.68981 2.65575 2.06828 2.65021 2.06891 2.65529 2.06852 2.66603 2.06651 2.06702 2.06797 2.67600 2.06932 2.07088 2.09267 2.09267 2.07809 2.09185 2.09192 2.07805 2.05400 2.05755 1.99460 1.99462 2.03875 2.17054 2.07389 2.03820 2.15590 2.08908 2.01959 2.18245 2.08114 2.01191 2.17118 2.10010 2.11509 2.04500 2.12309 2.10665 2.06337 2.11317 2.10228 2.06305 2.11786 2.09770 2.10292 2.08256 2.08780 2.07120 2.12418 2.08840 2.10894 2.08585 2.08661 2.09983 2.09674 2.10400 2.08254 2.09665 1.94469 1.94495 1.82882 1.91435 1.91467 1.91462 1.94170 1.94191 1.83324 1.91477 1.91538 1.91531 3.13868 -0.00242 1.07553 -1.06901 -3.13837 -3.13985 0.00166 1.06843 -1.07234 3.13963 -3.13768 -3.13021 0.01416 -3.13717 0.00557 0.00352 -3.13854 -3.14069 0.00043 3.13847 -0.00239 -0.00029 -3.14115 3.14078 -0.00119 -0.00031 3.14090 -3.14056 0.00079 -0.00005 3.14130 3.14013 -0.00126 -0.00028 3.14152 3.14110 -0.00003 -0.00042 -3.14155 -3.14142 0.00017 0.00010 -3.14150 0.00001 -3.14064 3.14084 0.00019 0.00039 3.14151 -3.14095 0.00016 0.00025 -3.14134 -3.14155 0.00004 0.00003 3.14122 -3.14119 0.00001 0.00012 -3.14107 3.14078 -0.00041 -0.00003 -0.00001 0.00001 0.00001 0.00006 -0.00003 -0.00001 0.00004 -0.00001 -0.00001 -0.00003 -0.00003 0.00001 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00003 0.00000 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00008 0.00000 -0.00011 -0.00002 0.00005 -0.00003 0.00002 -0.00003 0.00001 -0.00003 0.00000 0.00002 -0.00002 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00002 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 -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 -0.00011 -0.00005 -0.00012 -0.00007 0.00002 -0.00011 -0.00009 0.00009 0.00003 -0.00008 -0.00004 -0.00003 -0.00001 0.00002 -0.00008 0.00000 -0.00007 0.00000 -0.00007 -0.00002 -0.00009 0.00000 0.00001 -0.00001 -0.00004 -0.00002 -0.00002 0.00001 0.00001 -0.00006 0.00001 0.00001 -0.00006 -0.00003 0.00007 0.00006 -0.00007 0.00004 0.00004 -0.00008 -0.00001 0.00000 0.00001 0.00011 -0.00001 -0.00010 0.00006 0.00011 -0.00017 0.00002 -0.00011 0.00009 0.00003 0.00005 -0.00008 0.00007 0.00011 -0.00018 0.00003 -0.00015 0.00012 0.00011 0.00006 -0.00017 0.00007 -0.00006 0.00000 0.00003 0.00000 -0.00002 -0.00001 -0.00004 0.00006 0.00005 0.00000 0.00009 -0.00016 0.00000 0.00002 0.00005 0.00004 0.00008 -0.00017 0.00001 0.00000 0.00027 0.00023 -0.00026 -0.00010 -0.00018 0.00008 -0.00010 -0.00011 0.00005 -0.00002 0.00002 0.00035 0.00062 -0.00004 -0.00002 0.00042 0.00046 0.00017 0.00021 -0.00039 -0.00037 -0.00011 -0.00010 -0.00011 -0.00007 -0.00015 -0.00011 -0.00013 -0.00006 -0.00015 -0.00008 0.00011 0.00009 0.00013 0.00011 -0.00009 -0.00008 0.00009 0.00009 0.00009 0.00011 -0.00011 -0.00009 -0.00005 0.00003 -0.00006 0.00001 0.00004 0.00004 -0.00003 -0.00003 0.00000 -0.00002 0.00001 -0.00001 -0.00002 0.00000 -0.00006 -0.00004 0.00011 0.00009 0.00004 0.00002 0.00003 0.00003 0.00004 0.00007 0.00010 -0.00005 0.00002 0.00005 0.00000 0.00005 0.00000 -0.00001 0.00003 0.00004 0.00003 -0.00001 0.00005 0.00000 0.00003 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00019 0.00001 -0.00024 -0.00009 0.00015 -0.00006 0.00001 -0.00006 0.00005 -0.00013 0.00004 0.00009 -0.00007 0.00000 0.00007 0.00002 -0.00001 -0.00001 -0.00004 0.00004 0.00000 -0.00004 -0.00004 0.00008 -0.00003 -0.00006 0.00009 -0.00005 -0.00005 0.00009 -0.00004 -0.00001 0.00005 0.00003 0.00000 -0.00003 -0.00001 0.00006 -0.00004 -0.00002 -0.00002 -0.00008 -0.00001 0.00009 0.00004 0.00000 -0.00004 -0.00003 0.00000 0.00002 0.00005 0.00081 0.00096 -0.00076 -0.00072 -0.00072 0.00002 0.00005 0.00018 0.00021 0.00018 0.00012 -0.00054 -0.00044 -0.00063 -0.00081 0.00029 0.00015 0.00019 0.00005 -0.00015 -0.00004 -0.00004 0.00007 -0.00021 -0.00020 -0.00006 -0.00005 -0.00004 -0.00014 0.00013 0.00003 0.00013 0.00011 -0.00006 -0.00008 0.00011 0.00004 0.00008 0.00001 -0.00004 -0.00010 -0.00001 -0.00007 0.00003 -0.00009 -0.00008 -0.00020 -0.00014 -0.00007 -0.00004 0.00003 0.00000 0.00006 0.00002 0.00008 0.00005 -0.00004 0.00004 -0.00004 -0.00004 0.00005 0.00008 0.00017 -0.00008 -0.00002 -0.00008 0.00000 0.00012 -0.00016 -0.00007 0.00014 0.00003 -0.00003 -0.00004 -0.00004 0.00002 0.00005 -0.00005 -0.00001 -0.00003 -0.00001 -0.00004 -0.00001 -0.00006 0.00000 -0.00001 -0.00003 -0.00004 0.00000 -0.00001 0.00002 0.00002 -0.00005 0.00001 0.00001 -0.00005 -0.00006 0.00026 0.00007 -0.00031 -0.00005 0.00018 -0.00013 0.00000 -0.00006 0.00006 -0.00002 0.00003 -0.00001 -0.00001 0.00011 -0.00010 0.00004 -0.00012 0.00008 -0.00001 0.00009 -0.00008 0.00002 0.00007 -0.00010 0.00000 -0.00021 0.00021 0.00006 0.00001 -0.00007 0.00003 -0.00008 0.00005 0.00005 -0.00001 -0.00005 -0.00002 0.00001 0.00001 0.00004 -0.00001 0.00001 -0.00017 0.00009 0.00006 0.00005 0.00000 0.00005 -0.00018 0.00003 0.00005 0.00108 0.00119 -0.00102 -0.00082 -0.00089 0.00011 -0.00004 0.00006 0.00025 0.00016 0.00014 -0.00019 0.00018 -0.00067 -0.00083 0.00072 0.00061 0.00037 0.00026 -0.00053 -0.00041 -0.00015 -0.00003 -0.00032 -0.00027 -0.00020 -0.00016 -0.00017 -0.00020 -0.00002 -0.00005 0.00024 0.00020 0.00007 0.00003 0.00002 -0.00005 0.00016 0.00010 0.00005 0.00001 -0.00011 -0.00015 -0.00002 -0.00006 -0.00015 -0.00019 -0.00009 -0.00003 -0.00007 0.00000 -0.00001 0.00003 0.00004 0.00008 0.00003 -0.00004 -0.00001 -0.00008 0.00008 0.00015 0.00012 0.00019 2.63632 2.77065 2.64416 2.77128 2.48242 2.69470 2.69489 2.71580 2.68944 2.68209 2.69032 2.69031 2.68246 2.68987 2.65570 2.06828 2.65018 2.06891 2.65525 2.06851 2.66597 2.06651 2.06701 2.06794 2.67596 2.06932 2.07087 2.09269 2.09269 2.07805 2.09186 2.09193 2.07800 2.05394 2.05781 1.99467 1.99431 2.03870 2.17073 2.07375 2.03820 2.15584 2.08914 2.01958 2.18247 2.08114 2.01190 2.17128 2.10001 2.11513 2.04488 2.12318 2.10664 2.06346 2.11308 2.10230 2.06313 2.11776 2.09771 2.10271 2.08277 2.08786 2.07122 2.12411 2.08843 2.10886 2.08589 2.08667 2.09982 2.09669 2.10397 2.08255 2.09666 1.94472 1.94493 1.82883 1.91419 1.91476 1.91468 1.94175 1.94191 1.83329 1.91459 1.91542 1.91536 3.13977 -0.00123 1.07451 -1.06983 -3.13926 -3.13974 0.00162 1.06849 -1.07208 3.13979 -3.13754 -3.13040 0.01434 -3.13785 0.00474 0.00424 -3.13793 -3.14032 0.00070 3.13794 -0.00279 -0.00044 -3.14118 3.14047 -0.00146 -0.00051 3.14074 -3.14073 0.00059 -0.00007 3.14125 3.14036 -0.00106 -0.00020 3.14155 3.14112 -0.00007 -0.00025 -3.14145 -3.14137 0.00018 -0.00002 3.14153 0.00000 -3.14070 3.14069 0.00000 0.00030 3.14148 -3.14102 0.00016 0.00025 -3.14130 -3.14152 0.00012 0.00006 3.14118 -3.14120 -0.00007 0.00020 -3.14092 3.14090 -0.00022 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000111 0.000017 0.003206 0.000848 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.494492e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 3 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 15 16 17 17 17 18 18 18 6 17 8 18 4 5 7 6 9 12 10 11 13 14 15 19 13 20 14 21 16 22 23 24 16 25 26 27 28 29 30 31 32 1.3951 1.4662 1.3993 1.4665 1.3136 1.4261 1.4261 1.4371 1.4232 1.4193 1.4237 1.4237 1.4195 1.4234 1.4054 1.0945 1.4024 1.0948 1.4051 1.0946 1.4108 1.0935 1.0938 1.0943 1.4161 1.095 1.0959 1.1074 1.1074 1.0997 1.107 1.107 1.0997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 6 8 4 3 3 3 6 1 1 5 4 4 10 2 2 13 5 5 15 7 7 13 7 7 14 6 6 16 8 8 10 8 8 11 9 9 16 12 12 15 1 1 1 27 27 28 2 2 2 30 30 31 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 17 18 5 7 6 9 9 5 12 12 10 11 11 13 14 14 15 19 19 13 20 20 14 21 21 16 22 22 10 23 23 11 24 24 16 25 25 15 26 26 27 28 29 28 29 29 30 31 32 31 32 32 117.6856 117.8889 114.2822 114.2831 116.8119 124.3629 118.825 116.7805 123.5241 119.6954 115.7142 125.045 119.2408 115.2737 124.3992 120.3271 121.1858 117.17 121.6442 120.7019 118.2226 121.0755 120.4515 118.2043 121.3442 120.1895 120.4887 119.3218 119.6222 118.6711 121.7067 119.6565 120.8332 119.5103 119.5541 120.3114 120.1345 120.5502 119.3206 120.1292 111.4224 111.4374 104.7834 109.6844 109.7027 109.6994 111.2512 111.2632 105.0368 109.7082 109.7434 109.7391 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 17 17 6 6 6 18 18 8 8 8 5 4 4 3 3 3 3 9 9 3 3 6 6 1 1 5 5 4 4 11 11 4 4 10 10 2 2 14 14 2 2 13 13 5 5 19 19 7 7 20 20 7 7 21 21 6 6 22 22 9 9 25 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 15 15 15 6 6 17 17 17 8 8 18 18 18 4 5 5 7 7 6 6 6 6 9 9 9 9 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 5 12 27 28 29 13 14 30 31 32 7 6 9 10 11 1 12 1 12 15 19 15 19 16 22 16 22 13 20 13 20 14 21 14 21 10 23 10 23 11 24 11 24 16 25 16 25 8 23 8 23 8 24 8 24 15 26 15 26 12 26 12 179.8332 -0.1387 61.6235 -61.2499 -179.8151 -179.9003 0.0953 61.2164 -61.4403 179.8875 -179.7756 -179.3478 0.8112 -179.7468 0.3191 0.2017 -179.8253 -179.9482 0.0249 179.8213 -0.1367 -0.0167 -179.9746 179.9536 -0.0684 -0.0176 179.9604 -179.941 0.0452 -0.0028 179.9834 179.916 -0.0722 -0.016 179.9959 179.9719 -0.0015 -0.024 -179.9973 -179.99 0.0099 0.0055 180.0053 0.0008 -179.9454 179.9569 0.0107 0.0225 179.9951 -179.9632 0.0093 0.0145 -179.9853 -179.9977 0.0025 0.0015 179.9786 -179.9767 0.0004 0.0069 -179.97 179.9533 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 228.16199999999986 AuxInfo=1/0/N:18,17,15,16,9,12,10,11,13,14,7,8,5,6,4,3,2,1/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2/rA:32OON2N2C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;s3;s3;s1s5;s4;s2;s5;s7;s7;s6;s8s10;s8s11;s9;s12s15;s1;s2;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.900015 0.000000 2.805552 6.092104 0.000000 3.271035 5.549324 1.253518 0.000000 2.397557 7.475950 1.405294 2.179577 0.000000 1.362768 8.260451 2.427830 3.046001 1.392165 0.000000 4.234547 4.150893 2.174103 1.398433 3.440406 4.281935 0.000000 6.635303 1.361151 4.764031 4.188174 6.135671 6.933571 2.789742 0.000000 3.666321 8.238037 2.413020 3.029880 1.392343 2.416007 4.262228 6.911641 0.000000 5.500066 3.658761 3.036804 2.419148 4.277099 5.354941 1.394707 2.416097 4.757823 0.000000 4.319514 3.658609 3.035593 2.418811 4.275833 4.781468 1.394860 2.415945 5.338243 2.415870 0.000000 2.378806 9.628751 3.700216 4.274855 2.411409 1.394977 5.588612 8.291854 2.789699 6.594247 6.143287 0.000000 6.580163 2.387036 4.266852 3.693856 5.585495 6.598832 2.415847 1.395034 6.118634 1.394844 2.789659 7.889526 0.000000 5.630868 2.386801 4.266155 3.693752 5.584672 6.142710 2.416068 1.394844 6.580265 2.789811 1.394923 7.516780 2.416076 0.000000 4.152419 9.609522 3.690500 4.263422 2.411510 2.789740 5.573546 8.273525 1.394934 6.119330 6.585900 2.415819 7.492545 7.878361 0.000000 3.654057 10.235539 4.189780 4.766972 2.784540 2.416155 6.131672 8.884984 2.415941 6.918758 6.927919 1.394932 8.278947 8.286730 1.394644 0.000000 1.425988 9.058731 4.230173 4.627855 3.675285 2.378166 5.558851 7.841349 4.792438 6.869230 5.468653 2.691731 7.904398 6.723068 4.955393 4.086149 0.000000 8.246260 1.426697 6.848761 6.327299 8.216098 8.815479 4.965397 2.378137 9.135083 4.793274 4.103145 10.199884 3.670981 2.708465 10.477310 10.957553 9.257702 0.000000 4.553517 7.909136 2.649303 3.147907 2.160001 3.404394 4.168082 6.628820 1.086752 4.337257 5.405267 3.876417 5.665194 6.519362 2.149083 3.397148 5.775006 8.934352 0.000000 5.831539 4.532822 3.161776 2.660926 4.191350 5.428569 2.160437 3.397400 4.345572 1.086927 3.404525 6.539116 2.148938 3.876702 5.672362 6.641746 7.232585 5.764907 3.722905 0.000000 3.649882 4.533589 3.158436 2.659176 4.187628 4.369116 2.160027 3.397970 5.414834 3.404265 1.087186 5.700766 3.876819 2.149980 6.536771 6.657282 4.634651 4.721851 5.692398 4.308268 0.000000 2.684871 10.379258 4.616845 5.141161 3.420579 2.195600 6.412404 9.060287 3.872088 7.508998 6.806998 1.084445 8.767533 8.174412 3.368659 2.107283 2.387988 10.843975 4.958468 7.529090 6.224608 0.000000 7.554601 2.635455 5.087723 4.567454 6.355284 7.467372 3.398284 2.158191 6.713162 2.150980 3.876236 8.714082 1.086589 3.402981 8.077186 8.981875 8.907384 4.052722 6.112415 2.467144 4.963403 9.638863 0.000000 5.975104 2.693878 5.046911 4.528655 6.308866 6.684408 3.371390 2.192513 7.411405 3.872606 2.110900 8.050567 3.423172 1.084558 8.663626 8.944293 6.904509 2.408665 7.445971 4.959496 2.408918 8.601530 4.334186 0.000000 5.238521 10.292580 4.564703 5.084377 3.396205 3.875851 6.342686 8.977371 2.154114 6.713417 7.454469 3.400091 8.077750 8.703570 1.086111 2.153920 6.010335 11.245657 2.472560 6.118694 7.492840 4.254312 8.552194 9.544319 0.000000 4.530877 11.315379 5.276027 5.825838 3.870797 3.400979 7.200811 9.962809 3.399887 7.975504 7.987178 2.155013 9.344010 9.354097 2.153365 1.086257 4.706791 12.032496 4.292096 7.659495 7.679687 2.412123 10.029395 9.994596 2.479758 0.000000 2.094345 9.792824 4.730239 5.344262 4.036260 2.721038 6.303548 8.583949 5.011412 7.552853 6.276640 2.703466 8.603498 7.508098 5.001729 4.014500 1.095355 10.006629 6.024711 7.853056 5.493612 2.209521 9.574701 7.698815 6.006999 4.501239 0.000000 2.094187 9.572380 4.730032 4.926463 4.035738 2.720391 5.953475 8.331170 5.011245 7.263548 5.925251 2.703423 8.351165 7.217439 5.001965 4.014920 1.095307 9.791119 6.024890 7.574971 5.088030 2.209759 9.348800 7.415762 6.007478 4.501985 1.820811 0.000000 2.037065 8.839371 4.704027 5.006699 4.433802 3.272880 5.713345 7.708378 5.668102 7.074190 5.350402 3.772307 7.964489 6.481941 5.970283 5.166985 1.095064 8.872259 6.586242 7.584103 4.394570 3.464826 9.009864 6.493717 7.039954 5.801640 1.758645 1.758592 0.000000 7.882043 2.093671 6.664274 6.314982 8.023390 8.538221 5.013333 2.718501 9.021613 5.013787 4.032109 9.930186 4.033197 2.717730 10.348702 10.756640 8.839134 1.095220 8.892378 6.019160 4.517072 10.529530 4.530827 2.227780 11.163173 11.829557 9.515356 9.464975 8.395241 0.000000 8.150236 2.093691 6.978739 6.315260 8.286691 8.786374 5.013065 2.718409 9.256828 5.013561 4.031872 10.144823 4.033140 2.717575 10.554879 10.955371 9.079374 1.095321 9.130963 6.018809 4.516744 10.732406 4.530810 2.227656 11.354801 12.010895 9.907656 9.517429 8.647666 1.818955 0.000000 9.330747 2.038827 7.869066 7.357214 9.249491 9.886007 5.977609 3.273148 10.124627 5.665063 5.182917 11.272186 4.425405 3.788559 11.482005 12.004719 10.341501 1.095030 9.866752 6.568748 5.816775 11.928330 4.584421 3.486301 12.219735 13.083007 11.077181 10.883131 9.940227 1.760219 1.760310 0.000000 1.1028688 0.1749399 0.1529244 -9.95816 -9.95070 -9.94647 -9.92971 -9.92251 -9.90543 -9.90496 -9.90301 -9.90105 -9.90053 -9.89990 -9.89899 -9.89716 -1.00124 -0.99054 -0.99015 -0.80606 -0.78270 -0.73850 -0.69557 -0.68905 -0.68328 -0.65861 -0.63927 -0.60615 -0.56325 -0.55714 -0.54338 -0.51858 -0.49636 -0.48296 -0.46068 -0.45092 -0.43813 -0.43030 -0.42458 -0.41776 -0.40570 -0.40328 -0.39620 -0.38412 -0.37937 -0.37046 -0.35852 -0.34335 -0.34176 -0.33273 -0.33147 -0.32115 -0.30281 -0.28462 -0.28333 -0.27479 -0.27374 -0.22979 -0.22880 -0.20452 -0.19008 -0.17516 -0.09806 -0.03441 -0.03314 -0.02021 -0.01474 0.04721 0.05609 0.09125 0.09571 0.10181 0.10789 0.11188 0.11768 0.13118 0.13569 0.15202 0.15431 0.15889 0.16441 0.17323 0.17652 0.17996 0.18050 0.18292 0.19465 0.20960 0.21615 0.21939 0.22529 0.22754 0.23777 0.25232 0.26479 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9.505873 9.684084 4.023939 6.346660 2.542430 5.023246 10.324661 0.000000 6.263951 2.783112 4.858108 4.686910 6.270496 6.892058 3.443362 2.195516 7.289181 3.925719 2.164887 8.310955 3.461540 1.094322 8.632880 9.078812 7.312146 2.582592 7.122040 5.020150 2.513616 8.934078 4.352956 0.000000 5.332946 10.410659 4.689438 4.845653 3.455544 3.939346 6.256081 9.042463 2.174290 6.837008 7.293871 3.445626 8.239199 8.625262 1.095037 2.182049 6.197206 11.393336 2.532278 6.323314 7.165718 4.339734 8.849922 9.450232 0.000000 4.643001 11.679544 5.360717 6.068904 3.936666 3.441539 7.461914 10.280276 3.432544 8.393374 8.143611 2.169212 9.760304 9.547437 2.182677 1.095865 4.913787 12.432238 4.355557 8.138483 7.678420 2.482973 10.545307 10.166341 2.515891 0.000000 2.135893 10.327983 4.701737 5.987047 4.123060 2.779022 6.822857 9.064706 5.137845 8.194688 6.634402 2.853633 9.212980 7.853189 5.177807 4.196994 1.107395 10.546269 6.132046 8.548549 5.686448 2.334413 10.253790 7.984775 6.200957 4.703564 0.000000 2.136078 10.330968 4.701064 5.981347 4.119930 2.776624 6.820635 9.066730 5.133513 8.187600 6.641117 2.850500 9.208410 7.861040 5.173018 4.192712 1.107394 10.555426 6.127794 8.536462 5.699938 2.333096 10.246541 7.998317 6.196056 4.699529 1.810743 0.000000 2.044944 9.454100 4.564305 5.859203 4.456815 3.319609 6.396026 8.284079 5.737850 7.818508 5.893342 3.934287 8.657211 6.961412 6.109372 5.340757 1.099679 9.491901 6.610621 8.359916 4.837986 3.628047 9.739425 6.912181 7.194170 6.010801 1.804644 1.804607 0.000000 8.514785 2.133721 6.963066 6.560755 8.377993 9.097719 5.189897 2.779735 9.264858 5.124236 4.220047 10.506146 4.098178 2.877927 10.640485 11.198911 9.547287 1.106958 8.943236 6.134597 4.770503 11.158699 4.521945 2.378253 11.372737 12.289227 10.128425 10.300547 9.105360 0.000000 8.507962 2.133900 6.965274 6.564459 8.381941 9.097494 5.192942 2.781510 9.274407 5.127140 4.222619 10.508045 4.100391 2.879918 10.650792 11.205641 9.536648 1.106997 8.956093 6.137734 4.772919 11.158241 4.523807 2.379265 11.386279 12.296745 10.279608 10.130779 9.089122 1.810326 0.000000 9.891456 2.048569 8.124440 7.538848 9.542872 10.381630 6.114032 3.327860 10.306194 5.710074 5.361813 11.784497 4.429010 3.963407 11.707458 12.382317 10.985123 1.099657 9.857867 6.607693 6.072320 12.497062 4.482962 3.676691 12.359308 13.477928 11.641748 11.650224 10.579040 1.804720 1.804704 0.000000 1.0348696 0.1602281 0.1390018 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= 199 199 199 199 199 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 9316 NPrTT= 48006 LenC2= 7831 LenP2D= 25240. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 5.86D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 200 200 200 200 200 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -800.422509777190 -800.418277527963 0.004232249227 -800.570806248720 -0.152528720756 -798.719652083316 1.851154165404 -800.552715926271 -1.833063842955 -800.640710579306 -0.087994653035 -800.668943957813 -0.028233378507 -800.671731747153 -0.002787789340 -800.672341762803 -0.000610015650 -800.672431762126 -0.000089999323 -800.672434277250 -0.000002515124 -800.672420291925 0.000013985325 -800.672420465648 -0.000000173724 -800.672420589087 -0.000000123438 -800.672420679726 -0.000000090639 -800.672420688735 -0.000000009009 -800.672420689272 -0.000000000537 -800.672420689268 0.000000000004 -800.672420689286 -0.000000000018 -800.672420689 19 7.982088360352e+02 -4.264738119197e+03 1.467040520286e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 402653184 MDV= 166264567 LenX= 166264567 LenY= 166220862 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.52351379e-01 -1.12657107e+00 1.16669718e-01 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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.036117664 -0.008642558 -0.004288744 0.026526937 0.024302114 -0.005192645 -0.014367480 -0.004478442 -0.036915470 0.009476343 0.001316595 0.036682595 -0.014231553 0.007007229 -0.006998315 -0.024442305 -0.007186262 0.001945454 0.027281416 -0.002930916 0.005448577 -0.007182711 -0.011858339 0.001570319 -0.001351256 0.008142916 -0.001054722 0.003415070 0.009806642 0.000760936 -0.003268712 -0.006848439 0.002489599 -0.020395010 0.008102010 0.002078800 0.003516143 0.014162712 -0.000724984 -0.014435555 -0.013795790 0.003589562 -0.007876145 0.011414747 0.000172978 -0.007455022 0.004085603 0.000972470 0.003628997 -0.020699308 0.000445635 0.018406785 -0.006446374 -0.002670388 0.005831420 0.002612892 -0.001103923 -0.003495334 0.004334837 0.000378362 -0.004696719 -0.003205161 0.000611757 0.001963878 -0.007046053 0.000268505 0.004824487 0.002988642 -0.001250100 0.005628836 -0.002670002 -0.001078925 -0.002158910 0.005798851 0.000229343 -0.006122557 -0.000091302 0.000974044 -0.008818149 0.001072593 -0.002557728 -0.007622017 0.001430394 0.004951415 0.006454295 -0.001502541 -0.000992729 -0.005353647 -0.007135759 -0.002911036 -0.004111973 -0.006778954 0.005074231 0.004312786 0.004737422 -0.000904876 0.036915470 0.010639337 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -800.723113002851 -800.723287144502 -0.000174141651 -800.723286816741 0.000000327762 -800.723288020119 -0.000001203378 -800.723403724537 -0.000115704418 -800.723403559845 0.000000164692 -800.723403880933 -0.000000321088 -800.723403958349 -0.000000077416 -800.723403986714 -0.000000028366 -800.723403988315 -0.000000001600 -800.723403988388 -0.000000000073 -800.723403988410 -0.000000000022 -800.723403988 12 7.968562622241e+02 -4.195005828736e+03 1.433358743632e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 402653184 MDV= 166264567 LenX= 166264567 LenY= 166220862 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.800356 -18.794378 -14.023690 -14.021071 -9.971444 -9.969866 -9.955952 -9.952330 -9.930107 -9.925816 -9.912754 -9.911803 -9.909048 -9.908055 -9.906749 -9.905582 -9.903043 -9.902527 -0.975608 -0.972752 -0.925366 -0.787624 -0.771959 -0.723268 -0.686819 -0.683754 -0.676195 -0.649741 -0.630954 -0.600898 -0.560318 -0.546998 -0.531017 -0.510050 -0.484255 -0.475427 -0.450735 -0.436017 -0.425720 -0.418308 -0.415278 -0.409735 -0.399091 -0.389705 -0.382874 -0.377755 -0.371926 -0.369618 -0.353247 -0.343118 -0.341126 -0.322336 -0.320619 -0.312792 -0.296877 -0.283523 -0.279604 -0.276769 -0.276591 -0.232642 -0.227787 -0.204200 -0.180704 -0.163813 -0.104044 -0.038700 -0.028402 -0.019685 0.007194 0.039035 0.040308 0.087560 0.090441 0.096593 0.102212 0.107908 0.119158 0.134089 0.143737 0.147829 0.151710 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6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 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0.35613 0.14392 0.46837 1.13233 0.85935 0.94630 0.90060 1.02801 1.09819 1.30172 0.23675 0.27908 0.47616 1.15993 0.82999 0.90068 0.85370 0.92854 1.11074 0.80509 0.06321 0.16104 0.27391 1.15994 0.82999 0.89987 0.85004 0.93280 1.10706 0.80440 0.06649 0.18321 0.28208 1.17434 0.81398 0.76404 0.37481 0.84669 0.92071 0.82549 0.01592 -0.00273 0.23480 1.17447 0.81390 0.77744 0.33087 0.93677 0.78840 0.79826 0.00423 -0.05050 0.19860 1.17438 0.81405 0.76819 0.35354 0.84974 0.92588 0.81053 0.00365 -0.07190 0.22534 1.17450 0.81402 0.78036 0.31879 0.76005 0.96226 0.79629 -0.01989 -0.10680 0.20018 1.17439 0.81406 0.75616 0.53849 0.93963 0.93072 0.73936 0.03331 0.12485 0.22325 1.17442 0.81404 0.75736 0.54586 0.92160 0.94302 0.73745 0.04194 0.15478 0.23392 1.17438 0.81403 0.75370 0.56535 0.93044 0.94153 0.73541 0.04262 0.12147 0.21380 1.17431 0.81416 0.74780 0.51930 0.90241 0.93377 0.80405 0.07500 0.07625 0.29009 1.17434 0.81413 0.74970 0.54081 0.93125 0.91222 0.78729 0.07575 0.09726 0.24994 1.17432 0.81412 0.74661 0.53179 0.91616 0.92207 0.79823 0.00892 0.11811 0.28720 1.17438 0.81417 0.75181 0.53141 0.91165 0.93243 0.77171 -0.02071 0.11071 0.25272 1.17443 0.81411 0.75654 0.54312 0.94177 0.91078 0.74358 0.13220 -0.01969 0.23932 1.17435 0.81431 0.74846 0.68756 0.88014 0.79122 0.96403 0.16597 0.12820 0.18518 1.17435 0.81432 0.74861 0.68867 0.92182 0.74694 0.96639 0.20368 0.08596 0.18728 0.50921 0.21217 0.51214 0.23636 0.50791 0.20795 0.51604 0.24128 0.51125 0.23549 0.51529 0.24416 0.51531 0.25647 0.51584 0.25858 0.51154 0.26692 0.51153 0.26687 0.51287 0.23961 0.51145 0.26374 0.51144 0.26376 0.51280 0.24023 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 24 25 26 27 28 29 30 31 32 O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.234392 -0.258496 -0.086814 -0.115877 0.031958 0.227555 0.146605 0.320232 -0.274216 -0.324388 -0.292733 -0.337127 -0.332692 -0.317517 -0.230270 -0.236167 -0.539406 -0.538017 0.278621 0.251500 0.284138 0.242678 0.253256 0.240542 0.228219 0.225579 0.221540 0.221603 0.247513 0.224806 0.224802 0.246968 0.00000 -1.76917671e-01 -1.22104501e+00 1.44225210e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4497 -3.1036 0.0367 3.1362 -71.4562 -87.6666 -110.4229 -3.3098 -1.6134 -0.2560 18.3923 2.1820 -20.5743 -3.3098 -1.6134 -0.2560 -6.4605 -5.9130 -1.6554 -21.5799 -91.0757 0.6074 3.1327 -0.8942 0.7663 4.7945 -6991.0007 -1218.2713 -142.9684 -445.3137 97.7622 -31.2212 7.8054 166.5067 16.7931 -1321.7231 -1489.0310 -274.3697 11.1911 39.2921 -41.2881 0 -800.723404 9.302E-9 2.783E-5 13.6742591,1.6222651,-15.2965243,-2.4607252,-1.1995411,-0.1903481 C01 [X(C14H14N2O2)] -0.1769177 -1.221045 0.0144225 @ -0.000021852 0.000006933 0.000062886 -0.000022675 -0.000016860 -0.000002879 -0.000038538 -0.000095220 -0.000018334 0.000025665 0.000122162 0.000019956 0.000091843 0.000068774 0.000004964 -0.000007943 -0.000040467 -0.000035862 0.000032054 -0.000061134 -0.000013713 0.000010086 0.000015820 0.000022132 -0.000048657 0.000002727 0.000009452 -0.000043110 -0.000004733 -0.000001798 -0.000009397 0.000019874 0.000005505 -0.000036868 0.000033632 0.000005736 -0.000004906 0.000010950 -0.000006525 -0.000030778 -0.000023520 0.000001454 0.000011871 -0.000026506 -0.000007447 0.000021692 -0.000009316 0.000008228 0.000036294 -0.000004313 -0.000040683 0.000054078 0.000026345 -0.000004858 0.000003700 -0.000010756 0.000003776 0.000009363 -0.000002553 0.000002528 0.000003222 0.000002735 -0.000001603 0.000021632 -0.000017002 -0.000005005 -0.000001479 -0.000005899 0.000004172 0.000000282 0.000017515 -0.000007572 -0.000002500 -0.000002796 0.000010550 0.000004162 0.000002356 -0.000002451 -0.000019702 0.000006124 0.000005508 -0.000009152 -0.000002005 -0.000003456 -0.000005936 0.000011258 -0.000008596 -0.000001014 -0.000009971 0.000004164 -0.000006999 -0.000009181 -0.000009272 -0.000014436 -0.000004975 -0.000000957 228.16199999999986 AuxInfo=1/0/N:18,17,15,16,9,12,10,11,13,14,7,8,5,6,4,3,2,1/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2/rA:32OON2N2C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;s3;s3;s1s5;s4;s2;s5;s7;s7;s6;s8s10;s8s11;s9;s12s15;s1;s2;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000034565 EM64L-G09RevD.01 10-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C14H14N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.16199999999986 0 1 AuxInfo=1/0/N:18,17,15,16,9,12,10,11,13,14,7,8,5,6,4,3,2,1/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2/rA:32OON2N2C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;s3;s3;s1s5;s4;s2;s5;s7;s7;s6;s8s10;s8s11;s9;s12s15;s1;s2;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17959.inp" -scrdir="/scratch/" chk=000034565-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 000034565 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 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 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| 0.000161 0.000044 0.070417 0.020014 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.937929e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1164.0674353566 208 488 208 64 64 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 32 32 32 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 0 0 0 0 0 0 0 0 0 228.16199999999986 AuxInfo=1/0/N:18,17,15,16,9,12,10,11,13,14,7,8,5,6,4,3,2,1/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2/rA:32OON2N2C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;s3;s3;s1s5;s4;s2;s5;s7;s7;s6;s8s10;s8s11;s9;s12s15;s1;s2;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.456177 0.000000 2.709054 6.387779 0.000000 4.021267 5.646965 1.313576 0.000000 2.412097 7.773633 1.426058 2.302126 0.000000 1.395120 8.752160 2.438764 3.603502 1.437068 0.000000 4.827021 4.227283 2.302184 1.426111 3.597466 4.740912 0.000000 7.151499 1.399274 4.997457 4.253757 6.376695 7.379748 2.830958 0.000000 3.712711 8.411459 2.519945 2.769668 1.423173 2.462256 4.195705 7.021456 0.000000 6.207841 3.676567 3.581591 2.412988 4.715006 5.988027 1.423681 2.439198 4.987240 0.000000 4.709828 3.755913 2.784002 2.528305 4.209982 5.032798 1.423672 2.445326 5.141724 2.456392 0.000000 2.479520 10.119404 3.745104 4.771370 2.469914 1.419319 6.024949 8.735898 2.826379 7.184342 6.426805 0.000000 7.238683 2.380950 4.756025 3.716590 6.000665 7.194260 2.456116 1.419482 6.372369 1.402430 2.835391 8.455407 0.000000 5.999570 2.496890 4.186914 3.793310 5.612324 6.419340 2.455377 1.423388 6.495926 2.831409 1.405119 7.821092 2.466046 0.000000 4.237989 9.816814 3.794547 4.173980 2.464102 2.844318 5.599747 8.426615 1.405362 6.368617 6.504078 2.454912 7.761032 7.874699 0.000000 3.752606 10.589519 4.265130 4.993239 2.840812 2.453299 6.376684 9.190345 2.437937 7.341365 7.048389 1.410805 8.696980 8.451964 1.416077 0.000000 1.466180 9.689242 4.174916 5.487398 3.752614 2.448836 6.250476 8.435074 4.910976 7.647205 5.993718 2.862525 8.628604 7.199204 5.127458 4.273176 0.000000 8.793096 1.466498 7.072490 6.553046 8.495643 9.300665 5.137486 2.455259 9.309523 4.892916 4.296292 10.707592 3.728035 2.891956 10.704764 11.336409 9.886889 0.000000 4.565715 7.890077 2.735444 2.436397 2.155427 3.439120 3.792199 6.532926 1.094488 4.305451 4.960203 3.920416 5.707795 6.219748 2.187900 3.442833 5.863910 8.915646 0.000000 6.591289 4.559163 3.883993 2.580134 4.759279 6.140857 2.167878 3.441009 4.709323 1.094823 3.438537 7.194982 2.179565 3.925906 6.016123 7.138926 8.055780 5.866847 3.848614 0.000000 3.826971 4.671650 2.478622 2.767356 3.835573 4.378465 2.167499 3.448582 4.992966 3.438216 1.094616 5.797348 3.929629 2.184646 6.265808 6.598283 5.017854 4.976640 5.048839 4.325052 0.000000 2.753518 10.919306 4.624344 5.743926 3.466121 2.187528 6.926193 9.555387 3.919788 8.148537 7.179547 1.093548 9.377109 8.546885 3.439458 2.167318 2.534293 11.406921 5.013927 8.222740 6.438769 0.000000 8.277711 2.559996 5.728561 4.597681 6.899802 8.154763 3.457661 2.168235 7.120482 2.185339 3.928846 9.368595 1.093819 3.446775 8.477043 9.505874 9.684084 4.023939 6.346660 2.542430 5.023245 10.324661 0.000000 6.263950 2.783112 4.858109 4.686910 6.270495 6.892058 3.443362 2.195515 7.289181 3.925719 2.164887 8.310956 3.461540 1.094322 8.632881 9.078812 7.312146 2.582591 7.122041 5.020151 2.513616 8.934078 4.352956 0.000000 5.332946 10.410659 4.689438 4.845653 3.455544 3.939346 6.256080 9.042462 2.174289 6.837008 7.293870 3.445627 8.239199 8.625261 1.095037 2.182050 6.197206 11.393335 2.532277 6.323314 7.165718 4.339734 8.849921 9.450232 0.000000 4.643001 11.679544 5.360717 6.068905 3.936667 3.441539 7.461914 10.280276 3.432544 8.393375 8.143611 2.169212 9.760305 9.547437 2.182677 1.095865 4.913787 12.432238 4.355557 8.138483 7.678420 2.482973 10.545307 10.166342 2.515892 0.000000 2.135894 10.327982 4.701737 5.987047 4.123061 2.779022 6.822857 9.064705 5.137845 8.194688 6.634402 2.853633 9.212980 7.853189 5.177807 4.196994 1.107394 10.546268 6.132046 8.548549 5.686448 2.334413 10.253790 7.984775 6.200958 4.703564 0.000000 2.136079 10.330968 4.701064 5.981347 4.119930 2.776624 6.820635 9.066729 5.133512 8.187601 6.641118 2.850499 9.208410 7.861039 5.173017 4.192711 1.107394 10.555426 6.127794 8.536462 5.699938 2.333095 10.246541 7.998317 6.196056 4.699529 1.810742 0.000000 2.044945 9.454100 4.564304 5.859203 4.456815 3.319609 6.396026 8.284079 5.737850 7.818508 5.893342 3.934287 8.657211 6.961411 6.109372 5.340757 1.099680 9.491901 6.610621 8.359916 4.837987 3.628047 9.739426 6.912181 7.194171 6.010801 1.804644 1.804607 0.000000 8.514784 2.133721 6.963066 6.560755 8.377992 9.097719 5.189897 2.779735 9.264858 5.124236 4.220047 10.506146 4.098178 2.877927 10.640485 11.198911 9.547287 1.106958 8.943236 6.134597 4.770503 11.158698 4.521945 2.378252 11.372737 12.289228 10.128425 10.300547 9.105360 0.000000 8.507962 2.133900 6.965274 6.564459 8.381941 9.097494 5.192942 2.781510 9.274408 5.127140 4.222620 10.508046 4.100391 2.879919 10.650792 11.205641 9.536649 1.106997 8.956094 6.137735 4.772919 11.158241 4.523808 2.379265 11.386280 12.296746 10.279608 10.130779 9.089122 1.810326 0.000000 9.891456 2.048569 8.124441 7.538848 9.542872 10.381631 6.114033 3.327861 10.306195 5.710074 5.361814 11.784497 4.429010 3.963408 11.707459 12.382317 10.985124 1.099658 9.857868 6.607694 6.072321 12.497062 4.482963 3.676691 12.359308 13.477929 11.641748 11.650224 10.579041 1.804721 1.804704 0.000000 C14H14N2O2 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 0 0 0 0 0 0 0 0 0 228.16199999999986 AuxInfo=1/0/N:18,17,15,16,9,12,10,11,13,14,7,8,5,6,4,3,2,1/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2/rA:32OON2N2C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;s3;s3;s1s5;s4;s2;s5;s7;s7;s6;s8s10;s8s11;s9;s12s15;s1;s2;s9;s10;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0348698 0.1602281 0.1390018 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= 9316 NPrTT= 48006 LenC2= 7831 LenP2D= 25240. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 5.86D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 200 200 200 200 200 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -800.503528429939 -800.579607050346 -0.076078620407 -800.662598561001 -0.082991510655 -799.887747939737 0.774850621263 -800.633684554183 -0.745936614445 -800.713354019643 -0.079669465460 -800.721803767193 -0.008449747550 -800.723079546729 -0.001275779536 -800.723340980684 -0.000261433954 -800.723389592617 -0.000048611933 -800.723435527177 -0.000045934560 -800.723434727905 0.000000799273 -800.723435854390 -0.000001126485 -800.723435868832 -0.000000014441 -800.723435919956 -0.000000051124 -800.723435925262 -0.000000005306 -800.723435925630 -0.000000000369 -800.723435925695 -0.000000000064 -800.723435925698 -0.000000000003 -800.723435926 19 7.968560352972e+02 -4.195005311813e+03 1.433358405234e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953522. IVT= 151246 IEndB= 151246 NGot= 402653184 MDV= 166264223 LenX= 166264223 LenY= 166220518 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= 21736 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240811880. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 9.31D-15 1.01D-09 XBig12= 2.10D+03 4.23D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.31D-15 1.01D-09 XBig12= 4.98D+02 4.50D+00. 96 vectors produced by pass 2 Test12= 9.31D-15 1.01D-09 XBig12= 2.35D+00 1.86D-01. 96 vectors produced by pass 3 Test12= 9.31D-15 1.01D-09 XBig12= 1.13D-03 3.28D-03. 75 vectors produced by pass 4 Test12= 9.31D-15 1.01D-09 XBig12= 1.92D-07 4.11D-05. 14 vectors produced by pass 5 Test12= 9.31D-15 1.01D-09 XBig12= 9.16D-12 2.98D-07. 2 vectors produced by pass 6 Test12= 9.31D-15 1.01D-09 XBig12= 1.62D-15 4.67D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 475 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 229.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 422.703 10.874 187.953 -0.289 0.251 76.692 874.748 -3.010 383.736 -1.210 0.913 115.388 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1685.500S 2017-05-10T02:22:11.000+02:00 -18.80036 -18.79438 -14.02369 -14.02107 -9.97145 -9.96987 -9.95596 -9.95233 -9.93011 -9.92582 -9.91277 -9.91181 -9.90906 -9.90806 -9.90675 -9.90559 -9.90305 -9.90254 -0.97561 -0.97275 -0.92536 -0.78763 -0.77196 -0.72327 -0.68682 -0.68376 -0.67620 -0.64974 -0.63096 -0.60090 -0.56032 -0.54700 -0.53102 -0.51005 -0.48426 -0.47543 -0.45074 -0.43602 -0.42572 -0.41831 -0.41528 -0.40974 -0.39909 -0.38971 -0.38288 -0.37776 -0.37193 -0.36962 -0.35325 -0.34313 -0.34113 -0.32234 -0.32062 -0.31280 -0.29688 -0.28353 -0.27961 -0.27677 -0.27660 -0.23264 -0.22779 -0.20420 -0.18070 -0.16381 -0.10405 -0.03870 -0.02841 -0.01969 0.00719 0.03903 0.04031 0.08756 0.09044 0.09658 0.10220 0.10791 0.11916 0.13408 0.14373 0.14782 0.15171 0.15795 0.16424 0.16430 0.16658 0.16717 0.17019 0.18136 0.18775 0.19507 0.20000 0.21060 0.22692 0.23054 0.23930 0.24545 0.25416 0.26448 0.27286 0.28053 0.28556 0.28824 0.29244 0.29784 0.30144 0.30230 0.31724 0.33324 0.33653 0.34304 0.35174 0.35550 0.36268 0.36311 0.36731 0.37618 0.38055 0.39222 0.39745 0.40121 0.40464 0.40538 0.41291 0.41835 0.42323 0.42709 0.42934 0.43240 0.43464 0.43979 0.47685 0.48277 0.48434 0.49736 0.50357 0.50861 0.57377 0.57802 0.60056 0.60959 0.61186 0.61782 0.62451 0.63520 0.64030 0.65471 0.65939 0.68148 0.68736 0.70591 0.72570 0.77791 0.78101 0.80302 0.80998 0.81640 0.85660 0.85840 0.90538 0.92245 0.93452 0.94889 0.95436 0.97559 0.99150 1.00314 1.01586 1.04132 1.04369 1.04543 1.05593 1.06684 1.07801 1.10159 1.12205 1.13986 1.16858 1.18034 1.18304 1.21558 1.28236 1.29498 1.32783 1.35435 1.46958 1.47516 1.51541 1.56242 1.78450 1.78743 22.26428 22.27649 22.50706 22.51180 22.53584 22.54985 22.57252 22.57986 22.62776 22.66195 22.68033 22.70910 22.77251 22.77464 31.50200 31.60884 41.55144 41.55669 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 24 25 26 27 28 29 30 31 32 O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.234399 -0.258497 -0.086769 -0.115805 0.031866 0.227494 0.146514 0.320243 -0.274219 -0.324403 -0.292661 -0.337142 -0.332692 -0.317565 -0.230252 -0.236133 -0.539332 -0.538033 0.278636 0.251506 0.284122 0.242684 0.253269 0.240556 0.228227 0.225584 0.221523 0.221583 0.247505 0.224811 0.224806 0.246972 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N N C C C C C C C C C C C C C C -0.234399 -0.258497 -0.086769 -0.115805 0.031866 0.227494 0.146514 0.320243 0.004417 -0.072896 -0.008539 -0.094459 -0.079423 -0.077009 -0.002024 -0.010550 0.151280 0.158556 0.00000 -2.33197982e-01 1.21157763e+00 1.39488832e-02 4.22702787e+02 1.08740886e+01 1.87952821e+02 -2.88570587e-01 2.51314788e-01 7.66915561e+01 -4.8265 -0.0011 -0.0007 -0.0005 3.6723 11.3817 19.8184 47.0759 51.4025 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 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|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 19.5935 47.0295 51.3923 88.2305 104.1648 116.1296 160.8088 174.4128 192.4382 194.4033 238.3272 255.1159 256.1742 290.8797 306.9271 380.9574 403.7998 423.3486 447.0910 480.1722 503.5421 526.1871 541.8574 557.5157 571.1272 613.1603 629.4987 723.0539 733.3392 753.6595 761.9354 769.0854 820.0081 827.6784 846.5746 858.7173 897.5898 951.6498 969.2719 978.7756 982.4059 983.1232 987.5826 992.6887 1037.8106 1094.2956 1104.9620 1110.9642 1111.2457 1142.2224 1150.5930 1157.2593 1169.0076 1180.4634 1219.9296 1223.3605 1245.7375 1264.8235 1291.2990 1341.4663 1376.5558 1386.3052 1426.0717 1431.5798 1437.1416 1440.8094 1465.7940 1468.0635 1470.9318 1472.5352 1478.7802 1486.0650 1571.7167 1581.9599 1593.1423 1609.8599 2961.1104 2965.0454 3050.5350 3055.3922 3127.1888 3128.2423 3131.3353 3148.5358 3148.7095 3151.5947 3164.9105 3167.9957 3174.1869 3174.9870 3.8965 4.6582 4.8654 3.7661 3.2106 4.5950 4.6148 5.0055 3.3876 5.2592 1.2585 3.5842 1.3615 3.5742 3.2148 5.2154 5.7117 3.2142 6.2265 3.1890 4.7353 2.8517 7.1532 3.1582 5.1025 6.4853 6.9401 5.4342 3.8217 3.3072 1.3319 5.7561 1.2520 6.4044 1.6239 1.5211 7.5434 1.3563 1.3569 8.6524 1.3377 8.8476 1.3304 2.5363 2.0333 2.2863 1.3578 1.2590 1.2595 1.4375 1.3118 1.3678 1.1692 1.7176 3.1041 3.1032 4.5558 1.6997 1.3328 7.3607 6.4114 10.0547 1.9075 1.7854 1.6495 1.5293 1.5279 1.0502 1.0498 1.1356 1.3671 2.1665 7.7453 7.3660 5.9024 6.2754 1.0328 1.0326 1.1039 1.1041 1.0992 1.0998 1.0858 1.0887 1.0885 1.0882 1.0942 1.0959 1.0975 1.0973 0.0009 0.0061 0.0076 0.0173 0.0205 0.0365 0.0703 0.0897 0.0739 0.1171 0.0421 0.1374 0.0526 0.1782 0.1784 0.4460 0.5487 0.3394 0.7333 0.4332 0.7074 0.4652 1.2374 0.5784 0.9806 1.4366 1.6203 1.6739 1.2109 1.1068 0.4556 2.0060 0.4960 2.5849 0.6857 0.6609 3.5808 0.7237 0.7511 4.8838 0.7607 5.0384 0.7645 1.4726 1.2903 1.6131 0.9767 0.9155 0.9164 1.1050 1.0232 1.0793 0.9414 1.4102 2.7218 2.7363 4.1655 1.6021 1.3094 7.8042 7.1579 11.3851 2.2855 2.1559 2.0072 1.8705 1.9341 1.3336 1.3383 1.4508 1.7613 2.8190 11.2730 10.8611 8.8265 9.5822 5.3358 5.3484 6.0527 6.0729 6.3336 6.3413 6.2726 6.3590 6.3586 6.3680 6.4578 6.4801 6.5152 6.5170 1.4418 1.3513 1.6227 0.0731 8.4645 4.5610 1.8451 0.3520 2.8394 1.1810 0.2995 1.3894 0.5012 3.0931 0.6362 0.1204 10.8952 0.0440 18.7091 0.2803 39.9481 20.0346 23.9109 8.1825 4.6165 0.8925 0.4530 4.0948 0.8942 23.7888 73.3362 10.7908 0.9073 1.2778 82.3870 2.9466 0.3910 3.3228 0.8690 40.2913 1.2499 64.2406 0.9582 9.9389 10.8650 8.9490 40.5889 0.2177 0.1826 81.2694 43.4163 31.5561 28.8238 54.3886 180.3347 125.6139 293.8244 31.0691 0.3027 30.0637 25.6859 32.4030 16.9982 6.2817 23.9577 1.0061 111.6250 14.0795 12.9684 109.0470 3.1110 60.2940 4.2493 30.1717 31.3805 271.0995 95.4200 89.9566 46.5086 45.9660 17.3974 29.4522 1.1633 24.2408 0.2701 1.4042 16.3041 12.9478 43.4740 7.9337 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.07 0.00 0.00 0.02 0.00 0.00 -0.11 0.00 0.00 0.22 0.00 0.00 -0.10 0.00 0.00 -0.04 0.00 0.00 0.19 0.00 0.00 -0.12 0.00 0.00 -0.16 0.00 0.00 -0.12 0.00 0.00 0.15 0.00 0.00 -0.21 0.00 0.00 -0.13 0.00 -0.01 0.35 0.00 0.00 -0.20 0.00 0.00 -0.01 0.00 0.00 0.30 0.00 0.00 -0.26 0.00 0.00 -0.23 0.00 0.00 -0.17 -0.02 -0.05 0.13 0.03 0.05 0.13 0.00 0.00 0.22 0.02 0.14 -0.28 -0.02 -0.13 -0.29 0.00 0.00 -0.21 0.00 0.00 0.03 0.00 0.00 -0.17 0.00 0.00 0.16 0.00 0.00 0.14 0.00 0.00 0.08 0.00 0.00 -0.01 0.00 0.00 0.15 0.00 0.00 -0.03 0.00 0.00 0.05 0.00 0.00 -0.02 0.00 0.00 0.26 0.00 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