Gaussian 09 GINC-KIMIK2020 CBGUSER 000146266 EM64L-G09RevD.01 21-Jul-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 257.63029999999986 0 1 AuxInfo=1/0/N:19,17,18,14,15,8,9,12,11,6,10,7,5,4,16,13,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,11.3,12.3,13.3,15.3,16.3/rA:35ClONCC3CC3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s7;s3s8;s4;s5;s7;s2s11;s10;s10;s1s12s13;s14;s15;s17s18;s4;s6;s6;s8;s8;s9;s9;s3;s11;s12;s14;s15;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2728.inp" -scrdir="/scratch/" chk=000146266.chk nprocshared=4 mem=7GB #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 000146266 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 35 16 14 12 12 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 1 1 34.9688527 15.9949146 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 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 1.0078250 1.0078250 3 0 2 0 0 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 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 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 R34 R35 R36 R37 1 2 2 3 3 3 4 4 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 17 17 18 18 19 16 13 35 6 9 27 5 6 10 20 7 11 21 22 8 12 9 23 24 25 26 14 15 13 28 16 29 16 17 30 18 31 19 32 19 33 34 1.725 1.363 0.9728 1.4639 1.4609 1.0205 1.5278 1.5516 1.5335 1.1015 1.4094 1.409 1.0974 1.0988 1.5084 1.4065 1.5273 1.0981 1.0963 1.0972 1.097 1.3933 1.3931 1.394 1.0884 1.394 1.0886 1.389 1.395 1.0849 1.3948 1.0849 1.3947 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 13 6 6 9 5 5 5 6 6 10 4 4 7 3 3 3 4 4 21 5 5 8 7 7 7 9 9 23 3 3 3 8 8 25 4 4 14 5 5 13 7 7 16 2 2 11 10 10 17 10 10 18 1 1 12 14 14 19 15 15 19 17 17 18 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 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 18 18 18 19 19 19 35 9 27 27 6 10 20 10 20 20 7 11 11 4 21 22 21 22 22 8 12 12 9 23 24 23 24 24 8 25 26 25 26 26 14 15 15 13 28 28 16 29 29 11 16 16 17 30 30 18 31 31 12 13 13 19 32 32 19 33 33 18 34 34 108.2699 113.6225 108.252 108.1884 109.6488 115.3582 106.3844 116.4963 104.2658 103.3257 122.6455 118.4436 118.9093 115.5978 106.8781 110.0596 108.254 110.5977 104.8104 122.1174 119.2 118.6803 113.2431 109.2353 110.0289 107.4813 111.4149 105.0586 113.5038 110.9427 106.6033 111.5496 107.4297 106.363 119.875 119.8856 120.2394 121.1266 119.9621 118.9107 121.0611 119.4804 119.4584 118.7929 121.3628 119.8441 119.8765 122.6022 117.5134 119.885 122.1474 117.9562 119.0981 121.044 119.8578 119.9951 120.0253 119.9791 119.995 120.0328 119.9717 120.009 119.9978 119.9931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 35 35 9 9 9 27 27 27 6 6 6 27 27 27 6 6 10 10 20 20 5 5 5 10 10 10 20 20 20 5 5 6 6 20 20 4 4 11 11 4 4 7 7 5 5 5 12 12 12 5 5 8 8 7 7 7 23 23 23 24 24 24 4 4 15 15 4 4 14 14 5 5 28 28 7 7 29 29 2 2 11 11 10 10 30 30 10 10 31 31 14 14 32 32 15 15 33 33 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 13 13 6 6 6 6 6 6 9 9 9 9 9 9 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 7 7 7 7 11 11 11 11 8 8 8 8 8 8 12 12 12 12 9 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 11 16 4 21 22 4 21 22 8 25 26 8 25 26 7 11 7 11 7 11 3 21 22 3 21 22 3 21 22 14 15 14 15 14 15 8 12 8 12 13 28 13 28 9 23 24 9 23 24 16 29 16 29 3 25 26 3 25 26 3 25 26 17 30 17 30 18 31 18 31 2 16 2 16 1 13 1 13 1 12 1 12 19 32 19 32 19 33 19 33 18 34 18 34 17 34 17 34 179.9388 0.0902 -73.1169 166.3318 53.0555 166.6861 46.1349 -67.1415 70.1241 -56.4107 -171.8079 -169.643 63.8222 -51.575 -59.5216 120.9461 74.3825 -105.1499 -171.7135 8.7542 80.92 -159.2779 -44.9784 -52.4032 67.3988 -178.3016 -165.5122 -45.7101 68.5894 19.2894 -160.6804 149.9848 -29.9849 -96.3722 83.6581 0.2864 -179.1513 179.8167 0.379 179.3984 -0.3349 -0.1518 -179.8851 61.5811 -178.6752 -63.8356 -118.9784 0.7653 115.605 -0.3825 179.7461 -179.8396 0.2889 -80.0694 46.145 162.3417 159.1885 -74.5971 41.5996 44.5996 170.814 -72.9893 -179.9709 1.0781 -0.0013 -178.9522 179.9778 -1.2785 0.0082 178.7518 -179.9356 -0.0846 -0.1995 179.6515 -179.9112 0.1468 -0.0397 -179.9817 -0.0053 179.9355 -179.8524 0.0885 -0.0023 -179.7592 179.0012 -0.7556 -0.0114 179.7082 -178.8072 0.9124 -0.0009 -179.8758 179.756 -0.1189 0.0078 179.8827 -179.712 0.1629 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 209 210 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 35 35 35 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= 11325 NPrTT= 57062 LenC2= 10223 LenP2D= 33549. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 3.17D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00142 0.00592 0.00813 0.00931 0.01108 0.01232 0.01548 0.01688 0.01822 0.02058 0.02071 0.02082 0.02116 0.02157 0.02157 0.02163 0.02167 0.02169 0.02178 0.02182 0.02183 0.02191 0.02208 0.02354 0.03415 0.04141 0.04987 0.05002 0.05331 0.05502 0.06022 0.06432 0.06668 0.08010 0.08768 0.09388 0.09417 0.09807 0.11871 0.12570 0.13821 0.15425 0.15774 0.15895 0.16000 0.16001 0.16009 0.16013 0.16062 0.17138 0.19716 0.20986 0.21979 0.22018 0.22381 0.23400 0.23473 0.24040 0.24606 0.24991 0.25275 0.25417 0.27576 0.28829 0.29181 0.29746 0.30451 0.31497 0.33627 0.33824 0.33908 0.33924 0.34006 0.34106 0.34597 0.34771 0.34989 0.35108 0.35269 0.35277 0.35397 0.35588 0.36058 0.36471 0.40564 0.41311 0.42379 0.42767 0.43831 0.44401 0.45578 0.46085 0.46251 0.46628 0.46873 0.47445 0.50191 0.52723 0.54432 RFO step: Lambda=-1.86203322D-07. 1 2 3 0.00172608 0.00000161 0.00000000 0.00000113 0.00000010 0.00000010 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 R34 R35 R36 R37 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 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 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 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 3.47262 2.63821 1.87866 2.78625 2.78765 1.93938 2.90123 2.94837 2.91881 2.09991 2.70124 2.66821 2.09243 2.11406 2.87449 2.67513 2.93348 2.08953 2.09145 2.11469 2.09069 2.68475 2.68066 2.67106 2.06969 2.65328 2.06858 2.66803 2.66872 2.07139 2.67161 2.06458 2.67157 2.07147 2.67032 2.07177 2.07107 1.91801 2.05232 1.94975 1.95635 1.96277 1.96764 1.84271 2.01715 1.80841 1.84396 2.12672 2.06954 2.08692 2.01735 1.86845 1.96584 1.88691 1.85523 1.86334 2.12827 2.07192 2.08266 1.98403 1.90225 1.93480 1.89053 1.87293 1.87582 1.95954 1.97129 1.86865 1.89431 1.89205 1.87452 2.08111 2.13872 2.06086 2.12610 2.10833 2.04875 2.10387 2.09368 2.08563 2.06624 2.16140 2.05555 2.11496 2.08500 2.08321 2.10965 2.08881 2.08408 2.10355 2.05763 2.12199 2.09773 2.08938 2.09608 2.10297 2.08689 2.09330 2.08018 2.10132 2.10168 3.13827 -0.00138 -1.17690 3.00332 0.96045 2.80825 0.70528 -1.33758 1.18751 -0.96143 -3.02118 -2.80064 1.33361 -0.72614 -1.06433 2.08051 1.25381 -1.88453 -3.02457 0.12028 1.33295 -2.85732 -0.86216 -0.96063 1.13229 3.12745 -2.96887 -0.87595 1.11921 0.68880 -2.53006 2.98008 -0.23878 -1.31525 1.74907 0.03609 -3.13327 -3.10878 0.00504 3.13501 -0.00494 -0.00341 3.13982 1.07573 -3.09698 -1.03577 -2.03792 0.07255 2.13376 -0.00186 3.14157 3.11270 -0.02705 -1.39552 0.79609 2.82698 2.77063 -1.32094 0.70994 0.75030 2.94191 -1.31039 3.06570 -0.08094 -0.00206 3.13447 -3.06023 0.12012 0.00495 -3.09790 -3.14123 -0.00147 -0.00123 3.13854 -3.14035 -0.00313 -0.00060 3.13663 -0.00143 -3.13877 -3.14108 0.00476 -0.00235 3.14139 -3.13890 0.00485 -0.00346 -3.13762 3.09949 -0.03467 0.00390 3.14135 -3.13985 -0.00240 -0.00104 -3.13849 3.13309 -0.00435 0.00018 0.00000 0.00001 0.00009 0.00008 0.00004 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00003 -0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00004 -0.00001 -0.00004 0.00001 0.00001 0.00000 -0.00004 -0.00001 -0.00008 -0.00002 0.00001 -0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00005 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00007 0.00007 0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 -0.00001 -0.00004 0.00005 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 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00002 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 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 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00045 0.00024 0.00012 0.00036 0.00034 0.00019 0.00005 -0.00001 -0.00002 -0.00005 0.00006 -0.00006 -0.00006 -0.00002 -0.00014 -0.00003 0.00003 -0.00002 0.00001 -0.00001 -0.00004 0.00006 0.00007 0.00005 0.00001 -0.00007 0.00001 -0.00013 -0.00010 0.00006 -0.00004 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00028 -0.00010 -0.00061 -0.00051 0.00029 -0.00015 -0.00005 0.00027 -0.00008 -0.00035 0.00000 0.00005 -0.00005 0.00019 -0.00027 -0.00002 -0.00014 -0.00008 0.00034 0.00001 0.00004 -0.00005 0.00006 -0.00002 0.00003 0.00000 -0.00021 0.00015 -0.00020 0.00004 -0.00019 0.00018 -0.00006 0.00026 -0.00024 0.00031 -0.00006 0.00000 0.00016 -0.00016 -0.00005 0.00009 -0.00005 -0.00006 0.00006 -0.00001 0.00006 -0.00021 0.00015 -0.00003 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-0.00085 -0.00035 -0.00072 -0.00079 -0.00030 -0.00028 -0.00042 -0.00039 -0.00054 0.00039 0.00101 0.00048 0.00111 -0.00001 0.00001 0.00009 0.00011 -0.00009 -0.00002 -0.00007 -0.00001 0.00005 -0.00001 0.00003 -0.00003 0.00003 0.00000 0.00017 0.00014 -0.00021 -0.00016 -0.00084 -0.00080 0.00026 0.00020 0.00029 0.00023 -0.00017 -0.00011 -0.00022 -0.00016 3.47335 2.63837 1.87874 2.78687 2.78823 1.93963 2.90116 2.94824 2.91884 2.09990 2.70123 2.66815 2.09241 2.11396 2.87438 2.67512 2.93343 2.08949 2.09146 2.11455 2.09066 2.68475 2.68071 2.67110 2.06970 2.65320 2.06856 2.66785 2.66864 2.07143 2.67155 2.06457 2.67156 2.07147 2.67029 2.07177 2.07105 1.91772 2.05198 1.94880 1.95557 1.96299 1.96737 1.84258 2.01749 1.80829 1.84384 2.12662 2.06961 2.08695 2.01756 1.86817 1.96565 1.88677 1.85528 1.86370 2.12822 2.07196 2.08267 1.98407 1.90229 1.93489 1.89054 1.87271 1.87586 1.95931 1.97120 1.86843 1.89460 1.89203 1.87482 2.08081 2.13902 2.06087 2.12606 2.10849 2.04864 2.10371 2.09378 2.08569 2.06618 2.16152 2.05549 2.11497 2.08489 2.08331 2.10960 2.08846 2.08446 2.10357 2.05742 2.12219 2.09773 2.08931 2.09614 2.10302 2.08685 2.09330 2.08016 2.10133 2.10169 3.13821 -0.00145 -1.17647 3.00399 0.96095 2.81120 0.70847 -1.33456 1.18761 -0.96145 -3.02138 -2.80313 1.33099 -0.72894 -1.06458 2.08078 1.25401 -1.88381 -3.02472 0.12065 1.33269 -2.85790 -0.86235 -0.96105 1.13155 3.12709 -2.96925 -0.87665 1.11890 0.69060 -2.52816 2.98227 -0.23649 -1.31310 1.75133 0.03659 -3.13286 -3.10881 0.00492 3.13457 -0.00549 -0.00334 3.13978 1.07580 -3.09685 -1.03552 -2.03777 0.07277 2.13410 -0.00177 -3.14154 3.11271 -0.02706 -1.39622 0.79532 2.82670 2.76985 -1.32179 0.70959 0.74957 2.94112 -1.31069 3.06542 -0.08137 -0.00246 3.13394 -3.05984 0.12113 0.00543 -3.09679 -3.14125 -0.00146 -0.00114 3.13865 -3.14044 -0.00315 -0.00066 3.13662 -0.00138 -3.13877 -3.14105 0.00473 -0.00233 3.14139 -3.13873 0.00499 -0.00366 -3.13778 3.09865 -0.03547 0.00417 3.14155 -3.13956 -0.00217 -0.00121 -3.13860 3.13288 -0.00451 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000182 0.000022 0.009672 0.001726 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.276524e-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 R34 R35 R36 R37 1 2 2 3 3 3 4 4 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 14 14 15 15 17 17 18 18 19 16 13 35 6 9 27 5 6 10 20 7 11 21 22 8 12 9 23 24 25 26 14 15 13 28 16 29 16 17 30 18 31 19 32 19 33 34 1.8376 1.3961 0.9941 1.4744 1.4752 1.0263 1.5353 1.5602 1.5446 1.1112 1.4294 1.412 1.1073 1.1187 1.5211 1.4156 1.5523 1.1057 1.1067 1.119 1.1063 1.4207 1.4185 1.4135 1.0952 1.4041 1.0946 1.4119 1.4122 1.0961 1.4138 1.0925 1.4137 1.0962 1.4131 1.0963 1.096 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 13 6 6 9 5 5 5 6 6 10 4 4 7 3 3 3 4 4 21 5 5 8 7 7 7 9 9 23 3 3 3 8 8 25 4 4 14 5 5 13 7 7 16 2 2 11 10 10 17 10 10 18 1 1 12 14 14 19 15 15 19 17 17 18 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 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 18 18 18 19 19 19 35 9 27 27 6 10 20 10 20 20 7 11 11 4 21 22 21 22 22 8 12 12 9 23 24 23 24 24 8 25 26 25 26 26 14 15 15 13 28 28 16 29 29 11 16 16 17 30 30 18 31 31 12 13 13 19 32 32 19 33 33 18 34 34 109.8941 117.5895 111.7124 112.0907 112.4586 112.7372 105.5795 115.574 103.6143 105.651 121.8521 118.576 119.5717 115.5857 107.0542 112.6343 108.1117 106.2967 106.7613 121.941 118.7124 119.3277 113.6765 108.9912 110.856 108.3191 107.3111 107.4764 112.2736 112.9466 107.0655 108.5362 108.4067 107.4019 119.239 122.5396 118.0788 121.8168 120.7982 117.385 120.5428 119.9591 119.498 118.3866 123.839 117.7743 121.1786 119.462 119.3589 120.8743 119.68 119.4089 120.5248 117.8936 121.5811 120.191 119.7125 120.0964 120.4912 119.57 119.9374 119.1853 120.3966 120.4177 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-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 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 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 35 35 9 9 9 27 27 27 6 6 6 27 27 27 6 6 10 10 20 20 5 5 5 10 10 10 20 20 20 5 5 6 6 20 20 4 4 11 11 4 4 7 7 5 5 5 12 12 12 5 5 8 8 7 7 7 23 23 23 24 24 24 4 4 15 15 4 4 14 14 5 5 28 28 7 7 29 29 2 2 11 11 10 10 30 30 10 10 31 31 14 14 32 32 15 15 33 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 13 13 6 6 6 6 6 6 9 9 9 9 9 9 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 7 7 7 7 11 11 11 11 8 8 8 8 8 8 12 12 12 12 9 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 11 16 4 21 22 4 21 22 8 25 26 8 25 26 7 11 7 11 7 11 3 21 22 3 21 22 3 21 22 14 15 14 15 14 15 8 12 8 12 13 28 13 28 9 23 24 9 23 24 16 29 16 29 3 25 26 3 25 26 3 25 26 17 30 17 30 18 31 18 31 2 16 2 16 1 13 1 13 1 12 1 12 19 32 19 32 19 33 19 33 18 34 18 34 17 34 17 179.8096 -0.0788 -67.4315 172.0774 55.0298 160.9009 40.4098 -76.6377 68.039 -55.0861 -173.1009 -160.4648 76.4101 -41.6047 -60.9816 119.2047 71.8381 -107.9756 -173.295 6.8913 76.3724 -163.7123 -49.3979 -55.0399 64.8755 179.1899 -170.1037 -50.1883 64.126 39.4655 -144.9618 170.746 -13.6813 -75.3581 100.2145 2.068 -179.5233 -178.1201 0.2886 179.6228 -0.2833 -0.1952 179.8986 61.6349 -177.4439 -59.3455 -116.7643 4.1569 122.2553 -0.1068 -180.0012 178.3443 -1.5501 -79.9573 45.6127 161.9739 158.7455 -75.6844 40.6767 42.989 168.559 -75.0799 175.6518 -4.6378 -0.1183 179.5921 -175.338 6.8821 0.2835 -177.4964 -179.9795 -0.0842 -0.0703 179.825 -179.9291 -0.1792 -0.0342 179.7157 -0.0819 -179.838 -179.9709 0.2729 -0.1348 179.9884 -179.8455 0.2777 -0.1981 -179.7723 177.5878 -1.9864 0.2236 179.9861 -179.9 -0.1375 -0.0596 -179.8221 179.513 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 257.63029999999986 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5.183546 5.197986 4.512579 0.000000 6.052998 6.279132 2.612891 2.990185 2.897932 3.281934 2.176558 1.106748 2.158025 2.796750 4.232967 3.280188 4.909993 3.347014 3.194364 4.496712 4.118748 3.996283 4.407668 4.088916 4.098956 3.982649 1.783975 0.000000 5.950896 6.220271 2.171532 3.597138 3.328565 2.821081 2.709896 2.183227 1.119045 4.555779 4.411411 3.489924 4.944903 5.542398 5.009659 4.532801 6.689150 6.255417 7.005612 4.440084 3.775740 2.652040 2.600894 3.073386 0.000000 7.085315 7.564754 2.087583 4.202979 4.262199 3.425509 3.483755 2.172171 1.106348 4.604227 5.577420 4.398986 6.203568 5.609927 4.626665 5.678536 6.466079 5.634512 6.484638 5.215288 4.165541 3.774490 2.364617 2.573827 1.793545 0.000000 8.142715 7.737185 1.026277 3.437340 4.230526 2.084886 4.222381 3.397448 2.089986 3.958747 5.478171 5.475904 6.504831 5.310232 3.689829 6.475508 6.206806 4.891083 6.039275 4.162322 2.289087 2.596098 4.168236 3.493636 2.604564 2.301408 0.000000 4.942219 2.593597 5.039632 2.737584 2.185574 3.867536 3.455796 4.761280 5.245796 3.712792 1.095235 3.901333 2.149779 3.743800 5.040178 3.401078 5.062174 6.083917 6.102410 2.253029 4.416863 3.677331 5.595481 5.016355 5.170242 6.340664 5.880356 0.000000 2.944632 4.638093 5.013896 4.766022 3.444726 5.237346 2.179426 2.733709 3.846732 5.327602 3.900900 1.094646 3.441185 5.386730 6.321321 2.164066 6.403090 7.209556 7.254022 5.557518 6.331518 5.193676 2.312374 3.515556 3.701290 4.379645 5.866850 4.995724 0.000000 5.806239 4.579062 4.892059 2.744182 2.641607 4.268899 3.359689 4.110624 5.121330 2.179867 2.887310 4.093554 3.737074 1.096135 3.430764 4.242751 2.171127 3.909111 3.437938 2.958214 4.757407 4.836242 4.880443 3.693995 5.639777 5.975637 5.851330 3.066119 4.937125 0.000000 8.653897 7.721957 2.553336 2.815705 4.152946 2.610167 4.603370 4.054887 3.779328 2.177310 5.318834 6.010190 6.585433 3.428867 1.092529 6.848796 3.911775 2.170069 3.437782 3.362070 2.300799 3.712341 5.020340 3.418318 4.653164 4.190154 2.859943 5.459796 6.606481 4.339888 0.000000 7.811717 6.852298 6.398001 4.732683 4.991145 6.062123 5.424373 5.695245 6.747123 3.455442 5.378831 6.144370 6.117875 2.174986 3.915988 6.449104 1.096177 3.434692 2.180473 4.971826 6.302140 6.881845 6.310216 4.882693 7.522315 7.346988 7.242892 5.468186 6.751262 2.492962 5.007876 0.000000 10.120482 9.253389 4.855172 4.771309 5.934283 5.030692 6.281784 5.670879 5.806971 3.451156 6.991594 7.570239 8.178265 3.909312 2.174947 8.405135 3.433865 1.096332 2.178298 5.212417 4.720643 6.140909 6.438830 4.695257 6.824263 6.001650 5.141827 7.087412 8.069406 5.005409 2.491473 4.344795 0.000000 9.784945 8.922800 6.400057 5.496240 6.266270 6.364757 6.614846 6.346882 7.036352 3.954656 7.033534 7.636389 8.012067 3.444652 3.448327 8.260041 2.183511 2.183141 1.095965 5.841864 6.303772 7.402163 6.990518 5.310679 8.016299 7.373168 6.983512 7.111626 8.139001 4.343898 4.342754 2.517960 2.515096 0.000000 2.483876 0.994143 7.517915 5.771089 4.436267 6.744934 4.715950 6.211546 7.044274 6.637146 3.245866 3.927792 1.970260 6.292372 8.040181 2.531784 7.438734 8.967754 8.712901 5.688030 7.578583 6.331511 6.495354 6.775862 6.665100 8.012951 8.407979 3.565861 4.635347 5.292891 8.525495 7.472683 10.028373 9.616543 0.000000 0.5806061 0.2062524 0.1811699 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= 220 221 221 221 221 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 11325 NPrTT= 57062 LenC2= 10193 LenP2D= 33374. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 3.48D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 221 221 222 222 222 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1207.87732295286 -1207.91943209404 -0.042109141182 -1208.14963666907 -0.230204575024 -1208.17891532910 -0.029278660038 -1208.22081675527 -0.041901426162 -1208.22325459056 -0.002437835292 -1208.22346781361 -0.000213223054 -1208.22349972925 -0.000031915636 -1208.22350348529 -0.000003756039 -1208.22374626169 -0.000242776402 -1208.22374670393 -0.000000442242 -1208.22374665066 0.000000053275 -1208.22374690080 -0.000000250140 -1208.22374690612 -0.000000005325 -1208.22374690659 -0.000000000468 -1208.22374690663 -0.000000000046 -1208.22374690666 -0.000000000025 -1208.22374691 17 1.204288966169e+03 -5.858735575085e+03 1.934115669774e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 939524096 MDV= 586481122 LenX= 586481122 LenY= 586427781 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.75695883e-02 8.14521523e-01 5.86220684e-03 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 17 8 7 6 6 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 1 1 -0.045895110 -0.009636025 0.016292134 -0.002268491 -0.015883869 -0.021933159 0.006181943 -0.002104818 0.000044432 -0.009278620 0.002181728 -0.005619195 0.003753272 -0.010731344 -0.008455530 0.014739567 -0.002845641 -0.004065646 -0.001112515 0.002124968 0.009953821 -0.007714024 -0.001046593 0.002712568 0.011391640 0.005142457 0.011971488 -0.023058454 0.021962951 -0.004468614 0.012694697 0.005084202 -0.001030636 0.004671604 0.004276414 0.001513596 0.005558882 -0.000241576 -0.004755329 -0.003234372 -0.010485010 0.006101326 0.011882371 0.002507468 -0.004732159 0.034410873 0.017333666 0.002757405 0.000377378 -0.008109866 0.005569452 0.009016755 0.001889084 -0.002717931 0.010399263 -0.006928347 0.007683852 -0.003966820 -0.000993672 -0.006998710 0.006163700 -0.000510622 -0.003986881 -0.013838039 -0.003536824 -0.005634170 -0.004569687 0.001360046 0.003759057 0.009497616 0.000388480 -0.002155412 -0.015071154 0.001302280 -0.002964624 0.002453995 0.005287638 0.004465974 0.008784803 0.006352793 -0.001312355 -0.000793175 -0.002953495 -0.003391817 -0.001273558 0.001854904 0.003692457 -0.008247945 0.002405600 -0.001303646 -0.002349157 0.006541128 -0.002639747 -0.001412193 -0.005271349 0.004094518 0.006427654 0.002017935 -0.000893855 0.005267549 -0.003174813 0.003552743 -0.019590243 -0.005559880 0.004894591 0.045895110 0.009499737 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1208.24205805643 -1208.24209781217 -0.000039755733 -1208.24209768675 0.000000125414 -1208.24209803510 -0.000000348346 -1208.24209807013 -0.000000035032 -1208.24209807923 -0.000000009099 -1208.24209807940 -0.000000000174 -1208.24209807942 -0.000000000015 -1208.24209807940 0.000000000022 -1208.24209808 9 1.203115636275e+03 -5.818094694326e+03 1.914546684241e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206055. IVT= 180080 IEndB= 180080 NGot= 939524096 MDV= 586481122 LenX= 586481122 LenY= 586427781 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 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 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 V V V V V V V V V V V V V V -100.718545 -18.798732 -13.983171 -9.980454 -9.967908 -9.927561 -9.924100 -9.920912 -9.919197 -9.917630 -9.917445 -9.910757 -9.910589 -9.898796 -9.898533 -9.898261 -9.897427 -9.894899 -9.894184 -9.197354 -7.022740 -7.009843 -7.009036 -0.980250 -0.829330 -0.810708 -0.777656 -0.766588 -0.721496 -0.709168 -0.675313 -0.664912 -0.660751 -0.624273 -0.595349 -0.564289 -0.548332 -0.535660 -0.525387 -0.512093 -0.483045 -0.463888 -0.452667 -0.442835 -0.421349 -0.410691 -0.406578 -0.399936 -0.393135 -0.388657 -0.378645 -0.375915 -0.368200 -0.363004 -0.350575 -0.332905 -0.329524 -0.326418 -0.318626 -0.308458 -0.307555 -0.302808 -0.298462 -0.293120 -0.287379 -0.283533 -0.275898 -0.226902 -0.218385 -0.212051 -0.197951 -0.169939 -0.048414 -0.036247 -0.033032 -0.029477 -0.026230 0.047584 0.056221 0.087258 0.088842 0.099302 0.106373 0.108258 0.119142 0.122009 0.128570 0.133717 0.137070 0.144116 0.144982 0.148100 0.149157 0.158470 0.166376 0.171251 0.174616 0.180205 0.190246 0.195083 0.205934 0.211648 0.224024 0.230571 0.243384 0.245645 0.254623 0.259110 0.262229 0.277182 0.287634 0.295148 0.304803 0.309743 0.318670 0.324986 0.334138 0.341104 0.347463 0.350566 0.356057 0.357828 0.362116 0.366402 0.372988 0.373419 0.379487 0.384493 0.391447 0.402469 0.410058 0.412079 0.421433 0.422436 0.427255 0.436018 0.442550 0.451293 0.457113 0.468804 0.480720 0.489511 0.498907 0.502064 0.513473 0.517109 0.524732 0.537303 0.556473 0.567202 0.586758 0.590259 0.609386 0.614212 0.634212 0.639723 0.654194 0.661297 0.668378 0.681770 0.687620 0.708997 0.722674 0.733912 0.744813 0.748519 0.759885 0.769132 0.822372 0.847958 0.867209 0.877117 0.891497 0.899466 0.906617 0.921488 0.937777 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9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 33 H 1S 2S 34 H 1S 2S 35 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74383 1.22402 0.97470 1.01022 1.08595 0.93323 1.78594 1.80219 1.79928 0.22873 0.22771 0.22782 0.70787 0.91223 0.87620 0.65017 0.96694 0.90952 1.13230 0.85944 0.94897 0.89721 1.04362 1.20767 1.20515 0.24720 0.44280 0.43094 1.15930 0.83111 0.82790 0.74380 1.07064 0.99669 0.99215 0.29974 0.19749 0.16611 1.17428 0.81388 0.71714 0.69062 0.86027 0.87829 0.90036 0.07247 0.08933 0.12965 1.17440 0.81381 0.75253 0.41378 0.88358 0.82731 0.86946 -0.08201 0.05279 -0.18217 1.17434 0.81420 0.72770 0.66212 0.93767 0.83977 0.84694 0.26100 0.10659 0.14730 1.17437 0.81380 0.75159 0.43083 0.88502 0.83510 0.86819 -0.07694 0.06752 -0.13764 1.17424 0.81409 0.72042 0.70633 0.92718 0.86676 0.89041 0.19439 0.11342 0.16322 1.17435 0.81425 0.73244 0.63096 0.87072 0.89293 0.85641 0.16180 0.16778 0.10964 1.17443 0.81393 0.75383 0.42712 0.89197 0.88146 0.79622 -0.13459 -0.09596 0.10041 1.17431 0.81400 0.74659 0.56998 0.88486 0.85493 0.90031 0.15965 0.23772 0.25975 1.17436 0.81396 0.75003 0.55493 0.89480 0.83342 0.89794 0.12221 0.20863 0.21575 1.17440 0.81396 0.77005 0.28828 0.87487 0.80433 0.86676 -0.02820 0.10040 -0.07203 1.17437 0.81400 0.75062 0.56206 0.93135 0.88561 0.80017 0.17039 0.11420 0.18822 1.17438 0.81400 0.75232 0.56314 0.90071 0.91620 0.79698 0.04450 0.18755 0.22531 1.17442 0.81392 0.73222 0.73896 0.76179 0.90948 0.88340 0.03861 0.21567 0.07707 1.17441 0.81413 0.75420 0.52692 0.90519 0.90165 0.79834 -0.02691 0.17118 0.21481 1.17441 0.81412 0.75358 0.53016 0.92387 0.88603 0.79532 0.15006 0.03071 0.18733 1.17442 0.81416 0.75434 0.53738 0.91530 0.88711 0.80114 0.08064 0.06795 0.21646 0.51271 0.26224 0.51672 0.26473 0.51207 0.27751 0.51512 0.27877 0.50666 0.24327 0.51193 0.29496 0.51678 0.27371 0.50804 0.22717 0.51154 0.21936 0.51252 0.22867 0.51633 0.23673 0.51711 0.22622 0.51649 0.26040 0.51670 0.26256 0.51626 0.25815 0.47523 0.16576 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 33 34 35 Cl O N C C 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 H H -0.066552 -0.415295 -0.284925 -0.326300 0.476508 -0.517616 0.388144 -0.570451 -0.411287 0.391187 -0.602108 -0.466023 0.407178 -0.391006 -0.375091 -0.345546 -0.233919 -0.245580 -0.248888 0.225047 0.218552 0.210421 0.206109 0.250065 0.193112 0.209507 0.264786 0.269102 0.258813 0.246933 0.256677 0.223115 0.220738 0.225589 0.359008 0.00000 3.46951715e-01 8.78692775e-01 -5.28087740e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8819 2.2334 -0.1342 2.4050 -117.7363 -109.8801 -117.9408 3.1510 -1.7192 -3.2675 -2.5505 5.3056 -2.7551 3.1510 -1.7192 -3.2675 106.2623 21.8968 -33.5048 45.2366 -11.1780 -4.5477 39.2864 12.4973 -0.6948 -15.2945 -5218.2246 -1615.7598 -856.6015 47.5968 239.4781 -37.0504 -19.7980 103.6358 40.8984 -1159.7186 -1121.8181 -421.0160 -46.3614 44.3800 -48.2866 0 -1208.2420981 5.452E-9 4.723E-5 -1.8962442,3.9445833,-2.048339,2.3427241,-1.2782157,-2.4293196 C01 [X(C16H16Cl1N1O1)] 0.3469517 0.8786928 -0.0528088 @ -0.000166112 -0.000036766 0.000063081 0.000017273 -0.000011235 -0.000028226 0.000108045 -0.000005457 0.000050715 0.000019832 0.000000023 0.000018219 -0.000011628 0.000001316 -0.000012086 -0.000072886 -0.000053655 -0.000116862 0.000029091 -0.000007524 -0.000015407 -0.000008994 -0.000017972 -0.000007811 -0.000146516 0.000057445 0.000066447 0.000006801 -0.000023545 -0.000019799 0.000035389 0.000006478 0.000007785 -0.000058028 0.000000215 0.000036569 -0.000075243 0.000008023 0.000070756 -0.000001815 0.000023659 -0.000006396 0.000072391 -0.000012190 0.000017376 0.000273375 0.000030484 -0.000147716 0.000011353 0.000015644 -0.000001291 -0.000032235 -0.000001686 -0.000002287 -0.000007537 -0.000002998 0.000001008 -0.000003021 -0.000002198 0.000003815 0.000006580 -0.000003895 0.000022014 0.000021504 0.000003563 0.000030009 0.000003886 -0.000003616 -0.000006988 0.000002918 0.000008820 -0.000006235 0.000041136 -0.000014104 -0.000003437 0.000009250 -0.000018256 -0.000000870 -0.000015700 0.000040763 -0.000031152 -0.000006339 -0.000000463 -0.000001637 0.000000733 -0.000005249 -0.000009766 -0.000009618 0.000005173 0.000006837 -0.000028459 0.000003191 0.000016325 -0.000005660 0.000006086 -0.000001396 -0.000000876 -0.000001135 0.000000637 -0.000002540 0.000006986 -0.000004745 -0.000006352 0.000004077 0.000012515 257.63029999999986 AuxInfo=1/0/N:19,17,18,14,15,8,9,12,11,6,10,7,5,4,16,13,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,11.3,12.3,13.3,15.3,16.3/rA:35ClONCC3CC3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s7;s3s8;s4;s5;s7;s2s11;s10;s10;s1s12s13;s14;s15;s17s18;s4;s6;s6;s8;s8;s9;s9;s3;s11;s12;s14;s15;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000146266 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C16H16ClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 257.63029999999986 0 1 AuxInfo=1/0/N:19,17,18,14,15,8,9,12,11,6,10,7,5,4,16,13,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,11.3,12.3,13.3,15.3,16.3/rA:35ClONCC3CC3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s7;s3s8;s4;s5;s7;s2s11;s10;s10;s1s12s13;s14;s15;s17s18;s4;s6;s6;s8;s8;s9;s9;s3;s11;s12;s14;s15;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3400.inp" -scrdir="/scratch/" chk=000146266-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000146266 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 35 16 14 12 12 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 1 1 34.9688527 15.9949146 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 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 1.0078250 1.0078250 3 0 2 0 0 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 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 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| 0.000254 0.000078 0.113336 0.029225 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.264959e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1492.1902373962 230 532 230 72 72 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 35 35 35 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 0 0 0 257.63029999999986 AuxInfo=1/0/N:19,17,18,14,15,8,9,12,11,6,10,7,5,4,16,13,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,11.3,12.3,13.3,15.3,16.3/rA:35ClONCC3CC3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s7;s3s8;s4;s5;s7;s2s11;s10;s10;s1s12s13;s14;s15;s17s18;s4;s6;s6;s8;s8;s9;s9;s3;s11;s12;s14;s15;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.084171 0.000000 7.257325 6.851326 0.000000 6.187764 4.943875 2.568090 0.000000 4.653696 3.722433 3.261907 1.535266 0.000000 6.961512 5.962862 1.474422 1.560210 2.573212 0.000000 4.146812 4.258019 3.248359 2.591637 1.429433 3.190877 0.000000 5.350232 5.778650 2.514309 3.044766 2.580256 3.147990 1.521117 0.000000 6.343778 6.540948 1.475162 3.208472 3.204398 2.522828 2.572933 1.552333 0.000000 6.940035 5.840441 3.128436 1.544567 2.564328 2.626880 3.279898 3.380097 3.834510 0.000000 4.104921 2.413135 4.566084 2.534641 1.411954 3.638484 2.455401 3.864395 4.503303 3.541150 0.000000 2.822979 3.755345 4.555971 3.873611 2.447755 4.504372 1.415615 2.535186 3.630163 4.557904 2.806369 0.000000 2.792452 1.396082 5.586018 3.854827 2.468973 4.846484 2.862894 4.383305 5.195770 4.765372 1.413464 2.457852 0.000000 6.668805 5.550829 4.419437 2.558869 2.975091 3.929548 3.627640 3.993497 4.853645 1.420709 3.591569 4.620318 4.609245 0.000000 8.225617 7.243662 3.130757 2.599038 3.824061 3.004513 4.333863 3.974181 4.115914 1.418546 4.906526 5.683354 6.143531 2.434722 0.000000 1.837629 2.477424 5.552298 4.350690 2.816200 5.171715 2.448563 3.832470 4.810202 5.153207 2.418907 1.404055 1.411862 5.023321 6.442624 0.000000 7.740164 6.746547 5.400253 3.869148 4.359103 5.093126 4.839206 4.973412 5.871922 2.467838 4.955537 5.763490 5.875355 1.412228 2.819853 6.210741 0.000000 9.118531 8.197573 4.406915 3.894471 4.977803 4.417024 5.390261 4.958989 5.278695 2.463577 5.978335 6.648241 7.144216 2.813021 1.413752 7.408023 2.437976 0.000000 8.911880 7.991421 5.403272 4.400534 5.203116 5.297716 5.610694 5.399825 6.061274 2.858693 6.008165 6.691677 7.039725 2.449707 2.454139 7.317336 1.413734 1.413073 0.000000 6.540311 4.764824 3.436411 1.111224 2.123264 2.117845 3.449578 4.116085 4.200737 2.132269 2.518616 4.568296 3.931058 2.907601 3.134835 4.746619 4.183851 4.343025 4.774278 0.000000 7.988641 6.733009 2.087475 2.175867 3.491679 1.107267 4.250361 4.141321 3.425434 2.900785 4.418894 5.580382 5.721651 4.267783 2.905860 6.184678 5.282296 4.255118 5.284581 2.347346 0.000000 6.637457 5.576266 2.166801 2.159943 2.690311 1.118715 3.328608 3.555169 2.815416 3.541462 3.471873 4.432864 4.556665 4.709549 4.094346 4.933361 5.980189 5.507697 6.320797 2.422488 1.786622 0.000000 5.208221 6.219378 3.418036 4.129276 3.471782 4.202114 2.152005 1.105733 2.170573 4.391491 4.607223 2.582537 4.841366 4.837476 4.931631 3.985315 5.695871 5.777775 6.127268 5.183546 5.197985 4.512578 0.000000 6.052998 6.279131 2.612891 2.990185 2.897932 3.281934 2.176558 1.106748 2.158025 2.796750 4.232967 3.280188 4.909992 3.347014 3.194364 4.496712 4.118748 3.996283 4.407668 4.088916 4.098956 3.982649 1.783975 0.000000 5.950896 6.220271 2.171532 3.597137 3.328565 2.821081 2.709896 2.183227 1.119044 4.555779 4.411411 3.489924 4.944902 5.542398 5.009659 4.532800 6.689150 6.255416 7.005611 4.440083 3.775739 2.652040 2.600893 3.073385 0.000000 7.085315 7.564754 2.087582 4.202979 4.262199 3.425509 3.483755 2.172170 1.106347 4.604227 5.577419 4.398985 6.203567 5.609927 4.626665 5.678536 6.466078 5.634512 6.484638 5.215288 4.165540 3.774490 2.364617 2.573827 1.793544 0.000000 8.142716 7.737185 1.026277 3.437339 4.230526 2.084885 4.222382 3.397448 2.089986 3.958747 5.478172 5.475905 6.504831 5.310232 3.689829 6.475508 6.206806 4.891083 6.039275 4.162322 2.289087 2.596098 4.168236 3.493637 2.604564 2.301408 0.000000 4.942220 2.593597 5.039631 2.737584 2.185574 3.867536 3.455796 4.761280 5.245795 3.712792 1.095235 3.901333 2.149780 3.743800 5.040178 3.401079 5.062175 6.083917 6.102411 2.253028 4.416862 3.677331 5.595480 5.016354 5.170242 6.340664 5.880356 0.000000 2.944632 4.638092 5.013896 4.766022 3.444726 5.237346 2.179426 2.733710 3.846732 5.327602 3.900899 1.094645 3.441185 5.386730 6.321322 2.164066 6.403090 7.209556 7.254022 5.557518 6.331517 5.193676 2.312374 3.515556 3.701290 4.379645 5.866850 4.995725 0.000000 5.806239 4.579061 4.892059 2.744182 2.641607 4.268900 3.359690 4.110625 5.121331 2.179867 2.887310 4.093555 3.737074 1.096135 3.430765 4.242751 2.171127 3.909111 3.437938 2.958213 4.757407 4.836243 4.880443 3.693995 5.639777 5.975637 5.851330 3.066119 4.937125 0.000000 8.653897 7.721957 2.553336 2.815705 4.152946 2.610167 4.603370 4.054888 3.779329 2.177310 5.318834 6.010190 6.585433 3.428867 1.092529 6.848796 3.911775 2.170069 3.437782 3.362071 2.300799 3.712342 5.020340 3.418319 4.653165 4.190154 2.859943 5.459795 6.606481 4.339888 0.000000 7.811718 6.852298 6.398000 4.732684 4.991145 6.062123 5.424373 5.695245 6.747123 3.455442 5.378831 6.144370 6.117875 2.174986 3.915988 6.449105 1.096176 3.434691 2.180473 4.971826 6.302140 6.881846 6.310216 4.882693 7.522314 7.346988 7.242892 5.468186 6.751262 2.492962 5.007876 0.000000 10.120482 9.253390 4.855172 4.771309 5.934283 5.030692 6.281785 5.670880 5.806971 3.451157 6.991594 7.570239 8.178266 3.909312 2.174947 8.405136 3.433865 1.096333 2.178299 5.212418 4.720643 6.140910 6.438831 4.695258 6.824263 6.001650 5.141827 7.087413 8.069406 5.005410 2.491473 4.344795 0.000000 9.784945 8.922800 6.400057 5.496241 6.266270 6.364757 6.614847 6.346882 7.036352 3.954656 7.033534 7.636389 8.012067 3.444651 3.448327 8.260041 2.183511 2.183141 1.095964 5.841864 6.303772 7.402164 6.990518 5.310678 8.016298 7.373167 6.983511 7.111626 8.139001 4.343898 4.342753 2.517960 2.515096 0.000000 2.483876 0.994143 7.517915 5.771089 4.436267 6.744935 4.715950 6.211546 7.044274 6.637146 3.245866 3.927792 1.970261 6.292372 8.040182 2.531784 7.438734 8.967754 8.712901 5.688029 7.578583 6.331511 6.495353 6.775862 6.665100 8.012950 8.407979 3.565861 4.635346 5.292891 8.525495 7.472682 10.028373 9.616543 0.000000 C16H16ClNO 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 0 0 0 257.63029999999986 AuxInfo=1/0/N:19,17,18,14,15,8,9,12,11,6,10,7,5,4,16,13,1,3,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,11.3,12.3,13.3,15.3,16.3/rA:35ClONCC3CC3CCC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s3s4;s5;s7;s3s8;s4;s5;s7;s2s11;s10;s10;s1s12s13;s14;s15;s17s18;s4;s6;s6;s8;s8;s9;s9;s3;s11;s12;s14;s15;s17;s18;s19;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5806061 0.2062523 0.1811699 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= 11325 NPrTT= 57062 LenC2= 10193 LenP2D= 33374. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 3.48D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 221 221 222 222 222 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1207.92985757777 -1207.42681065530 0.503046922461 -1207.93998254954 -0.513171894240 -1208.22674310513 -0.286760555582 -1208.22217699404 0.004566111083 -1208.23304968831 -0.010872694262 -1208.24168374341 -0.008634055103 -1208.24181518459 -0.000131441178 -1208.24188135614 -0.000066171552 -1208.24189026904 -0.000008912899 -1208.24189181144 -0.000001542402 -1208.24206924097 -0.000177429527 -1208.24206974885 -0.000000507885 -1208.24206960208 0.000000146772 -1208.24206979418 -0.000000192105 -1208.24206979599 -0.000000001807 -1208.24206979617 -0.000000000177 -1208.24206979622 -0.000000000051 -1208.24206979622 -0.000000000003 -1208.24206980 19 1.203115897221e+03 -5.818095229607e+03 1.914547025194e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206435. IVT= 180460 IEndB= 180460 NGot= 939524096 MDV= 586480742 LenX= 586480742 LenY= 586427401 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= 26565 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523512 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359036349. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.14D-14 1.00D-09 XBig12= 4.33D+02 9.34D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.14D-14 1.00D-09 XBig12= 7.13D+01 1.52D+00. 105 vectors produced by pass 2 Test12= 1.14D-14 1.00D-09 XBig12= 3.69D-01 6.81D-02. 105 vectors produced by pass 3 Test12= 1.14D-14 1.00D-09 XBig12= 3.79D-04 1.73D-03. 74 vectors produced by pass 4 Test12= 1.14D-14 1.00D-09 XBig12= 6.09D-08 2.39D-05. 8 vectors produced by pass 5 Test12= 1.14D-14 1.00D-09 XBig12= 6.23D-12 2.97D-07. 3 vectors produced by pass 6 Test12= 1.14D-14 1.00D-09 XBig12= 2.25D-15 3.38D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 505 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 250.915 -14.215 167.295 3.493 -2.071 144.017 436.222 -51.254 302.053 9.077 -14.101 282.704 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3153.700S 2017-07-21T03:27:46.000+02:00 -100.71855 -18.79873 -13.98317 -9.98045 -9.96791 -9.92756 -9.92411 -9.92090 -9.91920 -9.91762 -9.91744 -9.91074 -9.91058 -9.89879 -9.89852 -9.89825 -9.89743 -9.89489 -9.89417 -9.19735 -7.02274 -7.00984 -7.00904 -0.98024 -0.82933 -0.81070 -0.77765 -0.76658 -0.72149 -0.70916 -0.67531 -0.66492 -0.66075 -0.62427 -0.59535 -0.56428 -0.54833 -0.53566 -0.52539 -0.51209 -0.48304 -0.46388 -0.45266 -0.44283 -0.42134 -0.41069 -0.40658 -0.39994 -0.39313 -0.38865 -0.37864 -0.37591 -0.36820 -0.36301 -0.35057 -0.33290 -0.32952 -0.32641 -0.31862 -0.30845 -0.30755 -0.30281 -0.29846 -0.29312 -0.28738 -0.28353 -0.27590 -0.22690 -0.21839 -0.21205 -0.19795 -0.16994 -0.04841 -0.03624 -0.03303 -0.02948 -0.02623 0.04759 0.05622 0.08727 0.08885 0.09930 0.10638 0.10828 0.11915 0.12201 0.12855 0.13372 0.13707 0.14412 0.14498 0.14810 0.14915 0.15847 0.16638 0.17125 0.17462 0.18022 0.19025 0.19509 0.20594 0.21165 0.22404 0.23056 0.24339 0.24565 0.25463 0.25912 0.26223 0.27718 0.28764 0.29517 0.30486 0.30974 0.31867 0.32498 0.33413 0.34110 0.34750 0.35055 0.35606 0.35783 0.36211 0.36640 0.37299 0.37340 0.37948 0.38450 0.39145 0.40250 0.41013 0.41222 0.42145 0.42243 0.42728 0.43604 0.44257 0.45131 0.45709 0.46885 0.48073 0.48956 0.49894 0.50206 0.51350 0.51712 0.52475 0.53731 0.55648 0.56720 0.58672 0.59030 0.60937 0.61422 0.63422 0.63973 0.65418 0.66130 0.66839 0.68174 0.68764 0.70898 0.72268 0.73391 0.74481 0.74853 0.75987 0.76911 0.82237 0.84796 0.86720 0.87712 0.89149 0.89947 0.90663 0.92148 0.93778 0.95072 0.96955 0.98102 0.99347 0.99817 1.02557 1.05342 1.05496 1.07138 1.08521 1.09895 1.11121 1.12508 1.13056 1.14022 1.15308 1.16422 1.17225 1.22402 1.25724 1.28870 1.30555 1.34115 1.37602 1.40918 1.42164 1.46887 1.51025 1.57113 1.73149 5.86334 5.90179 5.90786 8.81344 22.28264 22.37416 22.51588 22.56408 22.56935 22.57136 22.59074 22.60702 22.65679 22.67876 22.69289 22.69875 22.70928 22.73848 22.78901 22.80851 31.49774 41.51636 217.71677 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 33 34 35 Cl O N C C 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 H H -0.066516 -0.415282 -0.284904 -0.326613 0.476812 -0.517632 0.388040 -0.570309 -0.411478 0.391341 -0.602131 -0.465973 0.407164 -0.391177 -0.374874 -0.345642 -0.233918 -0.245571 -0.248912 0.225148 0.218573 0.210393 0.206105 0.250025 0.193168 0.209542 0.264795 0.269085 0.258769 0.246989 0.256544 0.223104 0.220740 0.225591 0.359004 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 19 Cl O N C C C C C C C C C C C C C C C C -0.066516 -0.056278 -0.020109 -0.101465 0.476812 -0.088666 0.388040 -0.114179 -0.008768 0.391341 -0.333046 -0.207204 0.407164 -0.144189 -0.118331 -0.345642 -0.010814 -0.024831 -0.023321 0.00000 -4.06543096e-01 8.54630534e-01 -7.87614108e-03 2.50914614e+02 -1.42147230e+01 1.67294514e+02 3.49329224e+00 -2.07127272e+00 1.44017430e+02 -12.6948 -5.0801 0.0022 0.0030 0.0031 11.6059 12.2263 41.8437 52.1332 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 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|A|A|A|A|A|A|A|A|A 7.9437 41.8193 52.1312 92.6539 130.2335 175.2813 184.3393 202.4359 222.5716 248.4174 263.4103 283.5141 289.5356 336.7503 381.7401 400.0495 401.9947 439.6055 440.2145 448.9864 457.5115 480.1542 519.4875 530.4876 596.9707 616.2018 640.8536 650.9070 698.0905 701.9149 715.0551 732.7244 755.2260 764.4266 837.6493 844.0550 849.5967 867.7520 890.0345 911.3103 916.1301 937.9165 971.9200 990.7632 992.0900 993.4830 1007.0470 1033.0227 1047.2910 1066.5548 1088.3750 1134.5061 1159.0930 1171.4223 1179.3130 1187.4052 1190.7062 1197.8305 1208.6674 1233.1489 1250.0977 1261.0396 1281.5702 1293.3100 1315.6629 1322.0444 1333.9469 1345.6989 1376.3607 1387.6986 1395.9406 1419.6786 1434.0953 1456.0094 1462.1153 1464.4539 1474.1198 1484.1369 1486.5726 1581.0465 1588.1653 1609.9262 1615.4543 2861.4554 2866.9776 2956.8775 2990.5477 3015.3281 3027.7236 3052.2841 3118.2941 3126.8133 3139.9137 3147.1413 3151.5819 3156.5046 3178.0977 3469.1456 3502.9980 3.7534 7.3596 5.5022 4.8275 4.5472 3.7405 7.3695 4.3077 3.7367 5.7660 6.1613 4.4283 3.3601 2.1439 5.0010 3.6535 3.4511 2.7501 1.3545 1.8514 3.6912 2.9743 3.0841 2.8910 3.5413 6.3012 2.9642 6.2528 2.6151 2.8184 3.1454 3.3643 2.6150 3.1573 3.1249 1.5689 1.9049 1.4615 1.5878 2.5468 1.6562 2.2140 1.4070 2.8510 2.1851 2.2897 2.5285 2.1113 2.0226 2.2161 1.7140 2.4904 2.1573 1.0515 1.4832 1.5093 1.4989 1.1221 2.8477 1.3444 1.2312 1.6980 2.1750 1.3498 1.3478 1.3913 1.4766 1.3582 7.1326 2.8670 1.6157 3.2596 2.2789 1.1153 1.2686 1.1119 1.1386 2.1593 3.0332 7.0693 6.0221 6.2464 7.0857 1.0721 1.0700 1.0822 1.0603 1.0880 1.0894 1.1012 1.0844 1.0883 1.0939 1.0912 1.0921 1.0991 1.0945 1.0751 1.0649 0.0001 0.0076 0.0088 0.0244 0.0454 0.0677 0.1475 0.1040 0.1091 0.2096 0.2519 0.2097 0.1660 0.1432 0.4294 0.3445 0.3286 0.3131 0.1547 0.2199 0.4552 0.4040 0.4904 0.4793 0.7436 1.4097 0.7173 1.5609 0.7509 0.8181 0.9476 1.0642 0.8788 1.0870 1.2919 0.6586 0.8101 0.6484 0.7411 1.2462 0.8190 1.1475 0.7831 1.6489 1.2672 1.3315 1.5108 1.3274 1.3071 1.4853 1.1963 1.8886 1.7077 0.8501 1.2154 1.2538 1.2521 0.9485 2.4511 1.2045 1.1337 1.5909 2.1047 1.3302 1.3746 1.4327 1.5481 1.4492 7.9609 3.2529 1.8550 3.8707 2.7614 1.3931 1.5979 1.4050 1.4578 2.8023 3.9493 10.4115 8.9494 9.5388 10.8949 5.1719 5.1816 5.5745 5.5872 5.8283 5.8838 6.0447 6.2125 6.2690 6.3540 6.3675 6.3912 6.4521 6.5131 7.6235 7.6987 0.0785 0.0657 0.0531 0.4393 0.4255 1.7964 0.3131 0.4170 1.1794 1.2716 1.7014 1.7773 3.5930 7.2321 7.6392 0.1884 0.7085 12.9590 131.3725 25.6470 6.7314 60.8205 0.8451 35.6444 16.8912 0.6495 21.5696 2.7047 21.9969 34.6371 26.8034 36.0146 20.8119 7.7682 23.0364 0.7608 0.8644 5.5146 18.1135 13.8643 2.6774 21.9884 0.1761 1.4890 20.9571 12.5451 14.9117 5.6463 6.5194 4.4365 2.1444 73.5687 18.5165 0.1008 11.3676 36.3266 97.0251 3.5915 23.4404 4.7909 14.4033 27.4842 7.3964 8.5662 4.5031 6.6961 5.7564 26.1905 0.2931 2.6956 14.2995 2.8196 6.1904 14.2437 5.3133 2.1965 20.8468 27.6839 122.6313 22.1371 0.4528 20.8714 14.7180 51.8352 159.0964 19.7928 15.5304 48.7871 55.7147 23.3507 1.4918 5.0432 33.0421 4.3958 0.6980 37.2439 10.8875 0.2691 63.2108 17 8 7 6 6 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 1 1 -0.02 0.00 -0.03 -0.01 -0.02 -0.04 0.00 0.04 0.06 -0.01 0.00 0.00 -0.01 0.01 0.00 -0.02 -0.01 0.03 -0.01 0.03 0.01 0.00 0.06 0.04 0.02 0.04 0.07 0.01 -0.01 0.00 -0.01 0.00 -0.01 -0.01 0.03 0.00 -0.01 -0.01 -0.03 -0.03 -0.10 0.20 0.06 0.07 -0.21 -0.01 0.01 -0.02 -0.02 -0.12 0.20 0.08 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