Gaussian 09 GINC-KIMIK2068 CBGUSER 000115903 EM64L-G09RevD.01 29-Aug-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 216.15129999999988 1 1 AuxInfo=1/0/N:6,7,8,17,15,16,13,14,5,9,11,12,10,4,3,2,1/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,12.3,13.3,15.4,16.1/rA:38OO1N4NCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s3;s1s5;s1s2s4;s4;s11;s12;s12;s13;s14;s15s16;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s11;s11;s4;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22062.inp" -scrdir="/scratch/" chk=000115903.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 000115903 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 16 16 14 14 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 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 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 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 1 1 1 1 1 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 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 R38 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 11 11 11 12 12 13 13 14 14 15 15 16 16 17 9 10 10 5 6 7 8 10 11 33 9 18 19 20 21 22 23 24 25 26 27 28 29 30 12 31 32 13 14 15 34 16 35 17 36 17 37 38 1.4214 1.3712 1.2265 1.5218 1.5219 1.522 1.5219 1.3791 1.4447 1.0156 1.5159 1.0966 1.0969 1.094 1.0951 1.0927 1.094 1.0941 1.0941 1.0939 1.0925 1.095 1.0931 1.0936 1.5014 1.0965 1.096 1.39 1.3899 1.3948 1.0863 1.3948 1.0865 1.395 1.0862 1.3948 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|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 A65 A66 A67 9 5 5 5 6 6 7 10 10 11 3 3 3 9 9 18 3 3 3 20 20 21 3 3 3 23 23 24 3 3 3 26 26 27 1 1 1 5 5 29 1 1 2 4 4 4 12 12 31 11 11 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 1 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 10 6 7 8 7 8 8 11 33 33 9 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 5 29 30 29 30 30 2 4 4 12 31 32 31 32 32 13 14 14 15 34 34 16 35 35 17 36 36 17 37 37 16 38 38 116.2489 109.4777 109.466 109.4824 109.469 109.4633 109.469 123.7174 118.0526 118.2238 109.2791 108.5063 108.3631 111.4652 111.2611 107.8734 108.8328 107.8963 110.3562 109.7859 111.5944 108.303 108.3669 108.7095 108.3808 110.3779 110.5501 110.3877 108.7568 110.2963 107.9229 111.3926 109.877 108.5317 109.563 106.7508 107.1446 112.0316 111.6815 109.4331 124.1868 110.0797 125.7335 111.9754 109.3284 107.5011 110.3893 110.6349 106.837 119.6455 119.6588 120.6957 119.6562 121.0858 119.2579 119.653 120.9737 119.3732 119.998 120.0085 119.9935 120.0028 120.0043 119.9928 119.9943 119.9977 120.0079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 9 9 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 11 11 33 33 10 10 10 33 33 33 3 3 3 18 18 18 19 19 19 4 4 31 31 32 32 11 11 14 14 11 11 13 13 12 12 34 34 12 12 35 35 13 13 36 36 14 14 37 37 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 9 9 9 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 5 29 30 2 4 9 18 19 9 18 19 9 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 1 2 1 2 12 31 32 12 31 32 1 29 30 1 29 30 1 29 30 13 14 13 14 13 14 15 34 15 34 16 35 16 35 17 36 17 36 17 37 17 37 16 38 16 38 15 38 15 38 -179.9961 58.4906 -58.6681 0.0024 -179.9991 58.7446 -179.5268 -62.6468 178.7426 -59.5288 57.3512 -61.2565 60.4721 177.3521 48.871 167.9475 -73.9009 -71.1252 47.9513 166.1029 168.8838 -72.0398 46.1118 59.7512 179.7388 -60.2537 179.7546 -60.2579 59.7496 -60.2579 59.7297 179.7372 -50.4221 72.0105 -169.58 -170.432 -47.9994 70.4101 69.577 -167.9905 -49.5809 179.9966 -0.005 -0.9201 179.0783 90.004 -32.6571 -148.2801 -89.0778 148.261 32.638 -178.4398 -60.161 63.0091 61.6351 179.914 -56.9159 -58.8207 59.4581 -177.3717 -90.0114 89.9986 32.0451 -147.9449 150.0896 -29.9004 -179.9974 -0.1636 -0.0075 179.8263 179.9962 -0.1188 0.0063 179.8913 0.0003 179.9715 -179.8365 0.1346 0.0022 179.9736 -179.8847 0.0867 0.008 179.996 -179.9631 0.0249 -0.0093 -179.9973 -179.9807 0.0312 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 205 228 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 38 38 38 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= 10440 NPrTT= 52423 LenC2= 8839 LenP2D= 28055. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 9.73D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00033 0.00079 0.00083 0.00167 0.00233 0.00323 0.00370 0.00418 0.01123 0.01634 0.01926 0.02143 0.02156 0.02158 0.02167 0.02169 0.02173 0.02197 0.02199 0.02284 0.03681 0.04834 0.04992 0.05191 0.05222 0.05300 0.05411 0.05588 0.05773 0.05782 0.05799 0.05854 0.05885 0.05895 0.06058 0.06677 0.08729 0.09940 0.11444 0.12259 0.13260 0.13857 0.14640 0.14999 0.15709 0.15947 0.15988 0.15998 0.16003 0.16012 0.16021 0.16030 0.16045 0.16089 0.16094 0.16169 0.16280 0.16745 0.17168 0.19870 0.21925 0.21969 0.22053 0.23026 0.23537 0.23874 0.25038 0.25296 0.26104 0.27451 0.30261 0.30603 0.30910 0.31056 0.32811 0.33809 0.34096 0.34116 0.34165 0.34176 0.34232 0.34299 0.34337 0.34354 0.34376 0.34422 0.34442 0.34469 0.34607 0.34960 0.35223 0.35267 0.35270 0.35276 0.35587 0.35662 0.36777 0.39824 0.42383 0.42800 0.43778 0.45072 0.46420 0.46694 0.47368 0.49402 0.53909 0.89579 RFO step: Lambda=-2.27224885D-08. 1 2 3 0.00165170 0.00000110 0.00000000 0.00000057 0.00000002 0.00000002 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 R38 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 A65 A66 A67 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 2.77383 2.74251 2.37064 2.92406 2.89064 2.89348 2.89101 2.56778 2.80376 1.93097 2.90068 2.08485 2.08492 2.07992 2.08010 2.07672 2.07988 2.07981 2.07972 2.07990 2.07686 2.08020 2.08880 2.08885 2.87882 2.08726 2.09061 2.68133 2.67601 2.66712 2.07333 2.67273 2.07348 2.67531 2.07017 2.66999 2.06953 2.06971 1.95865 1.93559 1.87910 1.93476 1.90063 1.91299 1.89985 2.13778 2.07298 2.07225 2.00185 1.86568 1.86593 1.91466 1.91675 1.89561 1.90212 1.89831 1.91308 1.91847 1.91885 1.91284 1.90408 1.90455 1.90372 1.91745 1.91610 1.91777 1.90190 1.91463 1.89832 1.91764 1.91881 1.91239 1.78355 1.91578 1.91612 1.97652 1.97837 1.89079 2.11848 1.90853 2.25615 1.95482 1.85426 1.90630 1.94774 1.92163 1.87619 2.10409 2.09951 2.07950 2.10185 2.08853 2.09274 2.10347 2.09036 2.08932 2.09641 2.09407 2.09265 2.09468 2.09281 2.09569 2.09046 2.09618 2.09653 -3.11846 1.06257 -1.01401 0.01175 -3.13522 1.05924 -3.09749 -1.07005 3.13694 -1.01980 1.00764 -1.06997 1.05648 3.08392 0.95046 3.04186 -1.15026 -1.11423 0.97718 3.06824 3.09234 -1.09944 0.99163 1.04845 -3.13969 -1.04447 -3.13483 -1.03978 1.05544 -1.05002 1.04503 3.14025 -0.93162 1.16843 -3.02331 -3.07399 -0.97395 1.11750 1.13210 -3.05104 -0.95960 -3.13894 -0.00328 -0.01768 3.11797 2.28681 0.15599 -1.86289 -0.83446 -2.96528 1.29903 3.12426 -1.09957 1.06364 1.02471 3.08406 -1.03592 -1.05749 1.00186 -3.11812 -1.08497 2.07059 0.99150 -2.13613 3.07350 -0.05413 -3.12935 0.00038 -0.00157 3.12817 3.12679 -0.00709 -0.00104 -3.13491 0.00196 3.13270 -3.12774 0.00299 0.00324 -3.13605 3.13713 -0.00217 0.00025 3.13602 -3.13049 0.00528 -0.00284 -3.13861 3.13645 0.00068 0.00006 -0.00007 0.00005 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 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0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00005 0.00001 -0.00001 0.00002 -0.00003 0.00000 0.00001 -0.00002 0.00004 0.00001 2.77397 2.74224 2.37074 2.92404 2.89065 2.89349 2.89099 2.56778 2.80380 1.93097 2.90068 2.08484 2.08492 2.07992 2.08009 2.07672 2.07987 2.07981 2.07972 2.07990 2.07687 2.08020 2.08879 2.08883 2.87881 2.08726 2.09061 2.68134 2.67599 2.66710 2.07333 2.67273 2.07347 2.67532 2.07016 2.66997 2.06953 2.06971 1.95871 1.93563 1.87912 1.93471 1.90061 1.91297 1.89987 2.13780 2.07305 2.07217 2.00183 1.86566 1.86599 1.91471 1.91665 1.89563 1.90213 1.89830 1.91309 1.91847 1.91882 1.91286 1.90408 1.90456 1.90369 1.91745 1.91612 1.91777 1.90190 1.91460 1.89833 1.91764 1.91882 1.91238 1.78349 1.91576 1.91610 1.97657 1.97840 1.89080 2.11849 1.90865 2.25603 1.95477 1.85422 1.90634 1.94779 1.92159 1.87623 2.10409 2.09952 2.07949 2.10186 2.08852 2.09275 2.10347 2.09035 2.08934 2.09640 2.09409 2.09265 2.09469 2.09282 2.09568 2.09046 2.09619 2.09652 -3.11830 1.06273 -1.01385 0.01100 -3.13598 1.05960 -3.09709 -1.06960 3.13732 -1.01937 1.00812 -1.06958 1.05691 3.08440 0.95042 3.04183 -1.15027 -1.11431 0.97710 3.06818 3.09225 -1.09952 0.99156 1.04828 -3.13984 -1.04463 -3.13494 -1.03988 1.05533 -1.05015 1.04491 3.14012 -0.93219 1.16784 -3.02391 -3.07457 -0.97453 1.11690 1.13154 -3.05161 -0.96018 -3.13939 -0.00374 -0.01783 3.11782 2.28818 0.15735 -1.86157 -0.83339 -2.96422 1.30005 3.12554 -1.09834 1.06495 1.02598 3.08529 -1.03461 -1.05622 1.00309 -3.11681 -1.08401 2.07161 0.99241 -2.13516 3.07446 -0.05310 -3.12927 0.00048 -0.00155 3.12820 3.12670 -0.00721 -0.00106 -3.13497 0.00196 3.13271 -3.12776 0.00299 0.00326 -3.13607 3.13717 -0.00215 0.00024 3.13604 -3.13052 0.00529 -0.00283 -3.13864 3.13649 0.00069 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000068 0.000008 0.006188 0.001652 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.130869e-08 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 R38 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 11 11 11 12 12 13 13 14 14 15 15 16 16 17 9 10 10 5 6 7 8 10 11 33 9 18 19 20 21 22 23 24 25 26 27 28 29 30 12 31 32 13 14 15 34 16 35 17 36 17 37 38 1.4678 1.4513 1.2545 1.5473 1.5297 1.5312 1.5299 1.3588 1.4837 1.0218 1.535 1.1033 1.1033 1.1006 1.1007 1.099 1.1006 1.1006 1.1005 1.1006 1.099 1.1008 1.1053 1.1054 1.5234 1.1045 1.1063 1.4189 1.4161 1.4114 1.0972 1.4143 1.0972 1.4157 1.0955 1.4129 1.0951 1.0952 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A65 A66 A67 9 5 5 5 6 6 7 10 10 11 3 3 3 9 9 18 3 3 3 20 20 21 3 3 3 23 23 24 3 3 3 26 26 27 1 1 1 5 5 29 1 1 2 4 4 4 12 12 31 11 11 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16 1 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 10 6 7 8 7 8 8 11 33 33 9 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 5 29 30 29 30 30 2 4 4 12 31 32 31 32 32 13 14 14 15 34 34 16 35 35 17 36 36 17 37 37 16 38 38 112.2226 110.9013 107.6644 110.8539 108.898 109.6062 108.8534 122.4858 118.773 118.7313 114.6974 106.8954 106.9097 109.7021 109.8218 108.6105 108.9833 108.7652 109.6113 109.9201 109.942 109.5977 109.0958 109.1226 109.075 109.8617 109.7845 109.88 108.9707 109.7004 108.7656 109.8726 109.9398 109.5717 102.19 109.7664 109.7856 113.2464 113.3523 108.334 121.3801 109.3509 129.2681 112.0029 106.2412 109.2232 111.5972 110.101 107.4979 120.5557 120.2932 119.1463 120.4272 119.6642 119.9051 120.5202 119.7689 119.7095 120.1154 119.9815 119.9002 120.0164 119.9094 120.0741 119.7743 120.1024 120.1225 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 9 9 6 6 6 7 7 7 8 8 8 5 5 5 7 7 7 8 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 11 11 33 33 10 10 10 33 33 33 3 3 3 18 18 18 19 19 19 4 4 31 31 32 32 11 11 14 14 11 11 13 13 12 12 34 34 12 12 35 35 13 13 36 36 14 14 37 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 9 9 9 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 5 29 30 2 4 9 18 19 9 18 19 9 18 19 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 1 2 1 2 12 31 32 12 31 32 1 29 30 1 29 30 1 29 30 13 14 13 14 13 14 15 34 15 34 16 35 16 35 17 36 17 36 17 37 17 37 16 38 16 38 15 38 15 -178.6748 60.8808 -58.0987 0.6734 -179.6348 60.6901 -177.4733 -61.3094 179.7334 -58.43 57.7338 -61.305 60.5316 176.6955 54.4575 174.286 -65.9048 -63.8405 55.9881 175.7973 177.1782 -62.9932 56.816 60.0717 -179.8908 -59.8435 -179.6126 -59.575 60.4722 -60.1617 59.8758 179.9231 -53.3779 66.9458 -173.2232 -176.1269 -55.8031 64.0279 64.8643 -174.812 -54.981 -179.8483 -0.1882 -1.0133 178.6468 131.0245 8.9374 -106.7357 -47.8109 -169.898 74.4289 179.0072 -63.0005 60.9418 58.7116 176.7039 -59.3538 -60.5897 57.4026 -178.6551 -62.164 118.6361 56.8088 -122.3911 176.0984 -3.1015 -179.2988 0.0219 -0.0898 179.2309 179.1518 -0.4062 -0.0594 -179.6173 0.1125 179.4903 -179.2065 0.1713 0.1859 -179.6823 179.7441 -0.1241 0.0144 179.681 -179.3639 0.3027 -0.1626 -179.8292 179.7053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 216.15129999999988 AuxInfo=1/0/N:6,7,8,17,15,16,13,14,5,9,11,12,10,4,3,2,1/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,12.3,13.3,15.4,16.1/rA:38OO1N4NCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s3;s1s5;s1s2s4;s4;s11;s12;s12;s13;s14;s15s16;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s11;s11;s4;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.296703 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3.569645 7.963474 2.122753 6.563456 8.213414 9.009744 8.480336 5.456830 3.120777 1.106302 2.168664 3.463469 2.625080 4.623914 4.036850 4.854216 6.740678 6.503749 8.033234 9.298447 7.726330 9.076691 9.990787 8.895072 8.478102 8.017101 9.542570 5.478989 5.780365 1.782891 0.000000 2.379238 3.237147 6.064672 1.021826 4.541216 6.675930 6.882363 6.648833 3.836834 2.056001 2.168639 2.752854 3.337636 3.606249 4.476554 4.684483 5.047353 4.457984 4.488066 6.528518 7.758629 6.464623 6.771478 7.932533 6.786963 6.465644 6.452449 7.735400 4.294597 4.290138 3.002341 2.619749 0.000000 4.351436 3.806827 7.593317 2.985523 6.325515 8.383502 8.609597 7.491833 5.323198 3.478470 2.759749 2.181277 1.097159 3.439108 2.177110 3.922589 3.443167 6.004057 6.800612 8.637268 9.352148 7.946019 8.314428 9.531899 8.903782 7.077795 7.036114 8.551590 5.926060 5.012990 2.788248 3.826193 3.363568 0.000000 6.048128 5.702921 9.816644 3.809303 8.322506 10.260942 10.695308 10.316549 7.406453 5.091902 2.753349 2.179938 3.440367 1.097237 3.920666 2.177737 3.440730 8.268136 8.220620 10.052543 11.356225 9.880778 10.588626 11.739185 10.546039 10.132971 9.952317 11.409094 7.618410 7.695190 3.546613 2.362453 3.823833 4.347633 0.000000 6.567737 6.311272 9.651865 5.150764 8.381324 10.618984 10.474909 9.474243 7.604500 5.881726 4.730778 3.447843 2.176545 3.918901 1.095484 3.439311 2.179573 7.839011 8.830306 10.875088 11.559179 10.281837 9.986071 11.409570 10.780712 8.863956 9.137914 10.500544 8.319801 7.281080 4.954179 5.593735 5.205360 2.505821 5.016109 0.000000 7.797245 7.605891 11.484385 5.669008 9.976276 12.156572 12.248735 11.835441 9.184636 6.958801 4.726890 3.447517 3.920625 2.178166 3.440641 1.095149 2.178628 9.684939 9.967013 12.030903 13.233699 11.840965 11.948250 13.310569 12.174449 11.452967 11.534385 12.934894 9.599156 9.332754 5.415922 4.715018 5.516118 5.017708 2.504219 4.345875 0.000000 8.008447 7.847769 11.417657 6.180685 10.004080 12.313349 12.155730 11.481254 9.269243 7.268133 5.458849 3.935531 3.442058 3.441919 2.181545 2.179225 1.095242 9.507367 10.227547 12.387385 13.325225 12.014972 11.687983 13.169178 12.279345 10.916823 11.196211 12.547568 9.890615 9.169253 5.948411 5.928497 6.058490 4.347350 4.345627 2.511122 2.511345 0.000000 1.2511098 0.1322757 0.1281149 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= 201 201 201 201 201 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 10440 NPrTT= 52423 LenC2= 8603 LenP2D= 27179. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.06D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 199 199 201 201 201 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -766.348943745265 -766.305332370596 0.043611374669 -766.562000833500 -0.256668462904 -766.504606425654 0.057394407846 -766.650730436235 -0.146124010581 -766.684097678112 -0.033367241877 -766.684492666335 -0.000394988223 -766.684616191757 -0.000123525422 -766.684630834131 -0.000014642374 -766.684493352943 0.000137481188 -766.684493470179 -0.000000117236 -766.684493946376 -0.000000476197 -766.684494306191 -0.000000359815 -766.684494333620 -0.000000027429 -766.684494335086 -0.000000001466 -766.684494335297 -0.000000000211 -766.684494335328 -0.000000000031 -766.684494335 17 7.638795935730e+02 -4.143807096151e+03 1.426382960662e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882025. IVT= 156002 IEndB= 156002 NGot= 402653184 MDV= 147602852 LenX= 147602852 LenY= 147557467 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.92484002e+00 -6.13834117e-01 1.10850985e+00 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 8 8 7 7 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 1 1 1 1 1 0.017126691 0.007088355 0.046563169 0.004821865 -0.013696870 -0.045432237 -0.000488327 -0.000964878 -0.003523426 0.030072648 -0.000441933 0.005523776 -0.005463779 0.004324449 0.005796831 0.009101126 -0.002811264 -0.001398008 -0.003482955 0.000567919 -0.001437470 0.008056436 -0.002955183 -0.001072053 -0.004203550 -0.003218766 -0.012904906 -0.045110393 0.020329519 0.022728389 -0.008135085 0.006793918 -0.008510463 0.007313903 0.015823733 -0.003681839 0.001345965 -0.008341270 -0.012574715 -0.005669748 0.000588243 0.011113730 0.000121938 -0.008989286 -0.008216187 -0.006641434 -0.001120675 0.011642189 -0.008038234 -0.010451193 0.001503969 -0.001168546 -0.003564368 0.002654354 0.001295843 0.004355476 0.000507716 -0.000436528 0.004200022 -0.000470398 0.004284593 0.000000635 -0.001565047 -0.002465735 0.001724238 -0.001749667 0.000306764 -0.001988359 0.004254506 0.003855107 -0.001385096 -0.000625926 0.001938872 0.003257684 0.002646059 -0.002437692 -0.003152140 0.001762835 -0.003295745 -0.000520434 -0.001142771 0.003272465 -0.003030997 -0.000914903 0.004354228 0.000749122 -0.008417798 0.001259262 -0.006878504 -0.006339203 0.002564459 0.000283223 -0.004647700 -0.002154073 0.004777205 0.002752899 0.002322489 -0.000880065 0.004555137 0.004576825 0.002887622 -0.004385993 0.000388827 0.006300081 0.004073194 -0.000711559 -0.004325830 -0.004722697 -0.004105793 -0.000545008 0.005045140 -0.004371134 -0.004789324 0.000609516 0.046563169 0.009937931 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -766.702432221846 -766.702447570297 -0.000015348451 -766.702447532041 0.000000038256 -766.702447623857 -0.000000091816 -766.702447652101 -0.000000028244 -766.702447655808 -0.000000003707 -766.702447655991 -0.000000000182 -766.702447655986 0.000000000005 -766.702447656 8 7.628570669440e+02 -4.075449023009e+03 1.392943097657e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882025. IVT= 156002 IEndB= 156002 NGot= 402653184 MDV= 147602852 LenX= 147602852 LenY= 147557467 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= 22578 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 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 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-0.18498 -0.07240 -0.21049 0.01650 -0.14801 -0.02584 -0.13967 0.14082 -0.16458 -0.32959 0.19870 0.48582 0.02204 -0.48140 -0.06557 0.64091 -0.04747 -0.07389 0.89651 -0.42160 0.02923 -0.16681 0.20705 -0.03431 -1.03782 0.63862 0.84748 -0.38270 1.73290 0.11286 -0.46332 0.32202 3.36499 -0.71166 -0.46908 -0.00413 -0.41383 1.10236 -2.11630 -0.08604 -0.01015 -0.08968 0.03000 0.00757 0.00321 -0.00087 -0.00142 -0.10919 -0.01746 -0.01857 -0.07445 0.05538 0.02202 -0.03912 0.00055 0.00247 0.00122 -0.00438 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 H 1S 2S 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 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|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|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13241 0.85931 0.94851 0.90467 0.95957 1.29327 1.15773 0.19950 0.46831 0.39320 1.13253 0.85918 0.97514 0.85596 1.26063 1.09334 1.02796 0.42875 0.40481 0.22968 1.15948 0.83086 0.83160 0.76643 0.99654 0.99336 0.99301 0.20165 0.16959 0.17066 1.15912 0.83120 0.82430 0.69617 0.96125 1.16730 0.99408 0.10952 0.44383 0.16658 1.17439 0.81403 0.73845 0.65045 0.72027 0.97830 0.91131 0.02008 0.24418 0.10514 1.17430 0.81423 0.73867 0.71231 0.93899 0.78008 0.95272 0.17548 0.07736 0.18539 1.17431 0.81420 0.73965 0.70547 0.89786 0.96005 0.80930 0.15284 0.18699 0.09523 1.17430 0.81423 0.73865 0.71189 0.98719 0.83838 0.84608 0.20516 0.11607 0.11775 1.17435 0.81421 0.74068 0.63668 0.73899 0.98071 0.88357 0.03224 0.18930 0.08377 1.17452 0.81433 0.80129 0.13293 0.82798 0.79194 0.84933 0.07173 0.15011 0.07933 1.17429 0.81417 0.72947 0.71668 0.77537 0.92537 0.94850 0.05732 0.18061 0.20715 1.17439 0.81404 0.75398 0.38691 0.87312 0.89730 0.81718 -0.08230 -0.19889 0.09732 1.17439 0.81405 0.75193 0.55344 0.89453 0.90656 0.81025 0.18994 0.04649 0.22653 1.17441 0.81407 0.75320 0.55498 0.87863 0.92888 0.80078 0.09648 0.21236 0.20837 1.17442 0.81414 0.75700 0.52237 0.87257 0.93214 0.79770 0.01990 0.15514 0.17452 1.17442 0.81415 0.75737 0.52345 0.89193 0.90663 0.80323 0.14539 -0.01413 0.21105 1.17443 0.81417 0.75772 0.53673 0.89011 0.91472 0.79357 0.12746 0.05068 0.17077 0.50833 0.21210 0.50853 0.21171 0.50665 0.22077 0.50640 0.22985 0.50774 0.21552 0.50662 0.22219 0.50648 0.22763 0.50667 0.22229 0.50667 0.22062 0.50761 0.21635 0.50639 0.22980 0.51159 0.23943 0.51115 0.23948 0.50567 0.22799 0.51291 0.24229 0.48705 0.17692 0.51547 0.25018 0.51519 0.24810 0.51505 0.25008 0.51455 0.24564 0.51435 0.24332 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 36 37 38 O O N N 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 H H H H H -0.316481 -0.267967 -0.113172 -0.353359 -0.356602 -0.549547 -0.535900 -0.549693 -0.274499 0.306496 -0.528921 0.466943 -0.368117 -0.422138 -0.219909 -0.213476 -0.230353 0.279565 0.279754 0.272586 0.263750 0.276741 0.271200 0.265897 0.271033 0.272713 0.276048 0.263814 0.248976 0.249377 0.266341 0.244801 0.336033 0.234356 0.236709 0.234869 0.239807 0.242329 1.00000 7.70175287e+00 -8.98739723e-01 1.00289080e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 19.5759 -2.2844 2.5491 19.8729 39.3325 -87.7069 -99.6740 -10.7935 -3.8150 4.3993 88.6820 -38.3574 -50.3246 -10.7935 -3.8150 4.3993 550.8876 -7.0630 11.6607 -0.9130 -62.0633 46.2880 20.7300 -4.4182 1.6419 -5.5694 -5363.8211 -708.5452 -544.1162 -159.8886 -26.3797 14.6442 58.0143 237.3670 64.8400 -1445.6238 -1549.6132 -214.7407 15.5373 63.3238 -29.3007 0 -766.7024477 6.49E-9 1.833E-5 65.9328889,-28.5178112,-37.4150777,-8.0246712,-2.8363612,3.270793 C01 [X(C13H21N2O2)] 7.1891077 -0.8813148 1.0157781 @ -0.000096161 0.000045956 -0.000007209 -0.000001686 0.000010864 -0.000049099 -0.000004384 -0.000002075 -0.000007793 0.000014058 -0.000007925 -0.000007530 -0.000006118 -0.000008868 0.000005087 0.000005776 -0.000005038 0.000001244 0.000008136 0.000000373 0.000001281 0.000000583 0.000006263 0.000004393 0.000066118 -0.000017798 -0.000047761 0.000055485 -0.000035747 0.000103477 -0.000023178 0.000009955 -0.000007641 -0.000000972 0.000013299 0.000005056 -0.000006146 -0.000003108 0.000004709 0.000001668 -0.000002081 -0.000000123 0.000006349 0.000003146 -0.000002176 -0.000000294 -0.000000874 0.000001193 -0.000000881 0.000005057 0.000003620 0.000002369 -0.000000192 -0.000004731 -0.000004326 0.000001348 -0.000002551 -0.000002638 0.000001062 -0.000002543 -0.000000942 -0.000002494 -0.000001948 -0.000001473 0.000004055 -0.000001057 -0.000000942 -0.000000603 -0.000002046 -0.000001509 -0.000005484 -0.000002463 -0.000000363 -0.000001254 -0.000004906 -0.000000863 -0.000001388 0.000000588 -0.000003471 0.000000007 -0.000000664 -0.000001369 -0.000001506 -0.000004281 -0.000001484 -0.000005208 0.000003054 -0.000002342 0.000005557 0.000003946 0.000005860 -0.000002834 0.000002677 0.000000752 -0.000004188 0.000006771 -0.000007008 -0.000002715 -0.000000779 -0.000000212 0.000000286 0.000001695 0.000002283 0.000000593 0.000001752 -0.000001412 0.000001577 0.000001656 0.000000670 0.000000032 0.000002679 0.000000065 0.000001949 0.000002423 216.15129999999988 AuxInfo=1/0/N:6,7,8,17,15,16,13,14,5,9,11,12,10,4,3,2,1/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,12.3,13.3,15.4,16.1/rA:38OO1N4NCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s3;s1s5;s1s2s4;s4;s11;s12;s12;s13;s14;s15s16;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s11;s11;s4;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2152 CBGUSER 000115903 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C13H21N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 216.15129999999988 1 1 AuxInfo=1/0/N:6,7,8,17,15,16,13,14,5,9,11,12,10,4,3,2,1/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,12.3,13.3,15.4,16.1/rA:38OO1N4NCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s3;s1s5;s1s2s4;s4;s11;s12;s12;s13;s14;s15s16;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s11;s11;s4;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24874.inp" -scrdir="/scratch/" chk=000115903-Freq.chk nprocshared=12 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000115903 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 16 16 14 14 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 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 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 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 1 1 1 1 1 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 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| 0.000173 0.000049 0.065225 0.028035 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.065128e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1152.9463748760 212 492 212 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 38 38 38 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 0 0 0 216.15129999999988 AuxInfo=1/0/N:6,7,8,17,15,16,13,14,5,9,11,12,10,4,3,2,1/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,12.3,13.3,15.4,16.1/rA:38OO1N4NCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s3;s1s5;s1s2s4;s4;s11;s12;s12;s13;s14;s15s16;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s11;s11;s4;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.361348 0.000000 3.778283 5.214649 0.000000 2.293340 2.361774 6.066605 0.000000 2.337143 4.170890 1.547345 4.623762 0.000000 4.373033 5.408487 1.529661 6.552910 2.534359 0.000000 4.809094 6.570093 1.531164 7.076058 2.485274 2.490282 0.000000 4.361178 5.378975 1.529859 6.527591 2.533799 2.500166 2.489750 0.000000 1.467850 2.675216 2.595227 3.606842 1.534974 3.084279 3.896497 3.089509 0.000000 1.451272 1.254490 4.993588 1.358808 3.683191 5.394945 6.167336 5.371598 2.423246 0.000000 3.717540 2.963001 7.448116 1.483684 6.053665 7.843273 8.524541 7.811086 4.908212 2.492643 0.000000 4.667643 4.184028 8.380648 2.493133 6.944529 8.974311 9.351111 8.639747 5.938403 3.631254 1.523407 0.000000 4.870946 4.434359 8.335747 3.107894 6.973391 9.101227 9.288847 8.372254 6.018547 3.963707 2.555743 1.418901 0.000000 5.800842 5.457731 9.552889 3.578222 8.067541 10.124962 10.437516 9.918868 7.150734 4.845590 2.549986 1.416084 2.444542 0.000000 6.112637 5.825477 9.459780 4.425900 8.103500 10.332756 10.312390 9.436147 7.269058 5.327803 3.853852 2.456355 1.411378 2.823446 0.000000 6.880946 6.641198 10.552536 4.771837 9.066751 11.249322 11.362686 10.836308 8.235270 6.016736 3.853040 2.457624 2.825489 1.414348 2.446856 0.000000 7.016106 6.797830 10.511733 5.116832 9.083965 11.344895 11.306323 10.619804 8.288483 6.219166 4.363634 2.840295 2.449755 2.448667 1.415712 1.412895 0.000000 2.550277 4.554196 2.145627 4.678700 1.103257 3.463590 2.659195 2.737509 2.171443 3.916935 6.122970 6.790978 6.653648 7.902868 7.654270 8.766575 8.656489 0.000000 2.568539 4.587289 2.145841 4.707669 1.103291 2.745040 2.653449 3.463125 2.172999 3.945691 6.156932 7.098395 7.310748 8.090300 8.445687 9.133390 9.293993 1.792019 0.000000 4.395015 5.608882 2.155601 6.490970 2.715858 1.100646 2.744805 3.452740 3.348553 5.455045 7.794279 8.971607 9.248340 10.020372 10.494606 11.185318 11.402160 3.708200 2.466015 0.000000 5.439435 6.397376 2.152857 7.633353 3.479514 1.100740 2.675552 2.746851 4.111863 6.453048 8.914734 10.035402 10.110745 11.205497 11.323795 12.315565 12.371015 4.276736 3.710754 1.802389 0.000000 4.153874 4.714094 2.162403 6.178064 2.818599 1.098952 3.448863 2.707866 2.778847 4.925004 7.351224 8.552948 8.695944 9.747071 9.980198 10.912471 11.019043 3.805516 3.183693 1.801166 1.797443 0.000000 4.867629 6.763889 2.158350 7.052919 2.701591 3.447114 1.100623 2.714861 4.149507 6.253492 8.510456 9.173168 8.987954 10.245977 9.900829 11.060154 10.902510 2.402430 2.993415 3.743365 3.688158 4.288874 0.000000 5.785514 7.371643 2.158669 8.072370 3.449180 2.711082 1.100588 2.712857 4.732051 7.089836 9.499262 10.356623 10.260795 11.476167 11.289036 12.408732 12.323545 3.670113 3.664982 3.100808 2.427143 3.698944 1.801601 0.000000 4.872329 6.779100 2.158021 7.066660 2.699286 2.717860 1.100540 3.446558 4.144875 6.265415 8.528785 9.398439 9.481557 10.386620 10.522626 11.349624 11.412971 2.999212 2.393833 2.509943 3.009364 3.740433 1.800710 1.801736 0.000000 4.359540 5.542041 2.155605 6.430346 2.706444 3.452122 2.752785 1.100637 3.341995 5.398173 7.721079 8.372583 7.964198 9.643861 8.914546 10.446868 10.118788 2.448647 3.698136 4.282904 3.759084 3.701377 2.516516 3.116523 3.747551 0.000000 4.155686 4.692603 2.163769 6.166445 2.828060 2.701226 3.448653 1.099025 2.796465 4.913693 7.331913 8.224392 7.962919 9.553055 9.085937 10.511683 10.304005 3.186553 3.816049 3.702370 3.060290 2.442618 3.742176 3.695506 4.289182 1.800454 0.000000 5.431709 6.379472 2.153073 7.613885 3.478316 2.755751 2.666684 1.100793 4.120326 6.437592 8.889758 9.734935 9.451217 11.018239 10.499583 11.934097 11.699182 3.699523 4.275442 3.761640 2.543078 3.085185 2.991808 2.420607 3.682809 1.802642 1.797258 0.000000 2.115130 2.640139 2.926443 3.930313 2.217487 2.829159 4.300937 3.546439 1.105346 2.691009 5.093877 6.319842 6.575203 7.490974 7.902219 8.683174 8.865371 3.115617 2.544342 2.974048 3.870352 2.266507 4.789335 5.021572 4.430916 4.070890 3.107932 4.437063 0.000000 2.115392 2.592617 2.912536 3.920238 2.218805 3.512430 4.296378 2.819610 1.105373 2.669506 5.075407 5.997105 5.859349 7.313910 7.073795 8.322773 8.219974 2.556063 3.118135 4.052451 4.394763 3.056622 4.439958 5.012335 4.781441 2.966640 2.260617 3.861228 1.792290 0.000000 3.945777 2.495110 7.475963 2.082781 6.207895 7.777193 8.689252 7.688736 4.884580 2.529700 1.104531 2.186196 2.864113 3.299590 4.201064 4.511724 4.874623 6.360796 6.443648 7.834162 8.810047 7.152442 8.734965 9.595716 8.788742 7.664709 7.071523 8.736500 4.965709 4.876020 0.000000 4.264331 3.569645 7.963474 2.122753 6.563456 8.213414 9.009744 8.480336 5.456830 3.120777 1.106302 2.168664 3.463469 2.625080 4.623914 4.036849 4.854215 6.740678 6.503749 8.033234 9.298448 7.726330 9.076692 9.990787 8.895072 8.478102 8.017101 9.542570 5.478988 5.780365 1.782890 0.000000 2.379238 3.237147 6.064673 1.021826 4.541216 6.675930 6.882363 6.648834 3.836835 2.056001 2.168639 2.752853 3.337636 3.606249 4.476554 4.684483 5.047352 4.457984 4.488067 6.528518 7.758630 6.464624 6.771479 7.932533 6.786963 6.465645 6.452449 7.735401 4.294597 4.290139 3.002340 2.619748 0.000000 4.351436 3.806828 7.593317 2.985523 6.325515 8.383502 8.609597 7.491833 5.323199 3.478469 2.759748 2.181277 1.097159 3.439109 2.177110 3.922589 3.443167 6.004058 6.800613 8.637267 9.352149 7.946019 8.314428 9.531899 8.903781 7.077796 7.036115 8.551590 5.926060 5.012990 2.788248 3.826192 3.363568 0.000000 6.048128 5.702922 9.816644 3.809303 8.322506 10.260942 10.695309 10.316550 7.406454 5.091902 2.753349 2.179939 3.440368 1.097237 3.920666 2.177737 3.440729 8.268137 8.220621 10.052543 11.356226 9.880778 10.588627 11.739185 10.546038 10.132971 9.952318 11.409095 7.618410 7.695191 3.546613 2.362453 3.823833 4.347633 0.000000 6.567737 6.311271 9.651865 5.150764 8.381324 10.618983 10.474909 9.474243 7.604501 5.881726 4.730778 3.447843 2.176545 3.918902 1.095484 3.439311 2.179573 7.839011 8.830306 10.875087 11.559179 10.281837 9.986071 11.409570 10.780712 8.863956 9.137914 10.500544 8.319801 7.281080 4.954178 5.593735 5.205360 2.505821 5.016109 0.000000 7.797245 7.605892 11.484386 5.669008 9.976277 12.156572 12.248735 11.835441 9.184637 6.958801 4.726890 3.447517 3.920626 2.178166 3.440641 1.095149 2.178628 9.684939 9.967013 12.030902 13.233699 11.840965 11.948250 13.310569 12.174449 11.452967 11.534385 12.934894 9.599156 9.332755 5.415922 4.715017 5.516118 5.017708 2.504219 4.345875 0.000000 8.008447 7.847769 11.417657 6.180685 10.004080 12.313349 12.155730 11.481255 9.269244 7.268133 5.458849 3.935531 3.442058 3.441919 2.181545 2.179225 1.095242 9.507367 10.227547 12.387385 13.325225 12.014972 11.687983 13.169178 12.279345 10.916823 11.196212 12.547569 9.890615 9.169253 5.948411 5.928497 6.058490 4.347350 4.345627 2.511122 2.511345 0.000000 C13H21N2O2(1+) 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 0 0 0 216.15129999999988 AuxInfo=1/0/N:6,7,8,17,15,16,13,14,5,9,11,12,10,4,3,2,1/E:(1,2,3)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,12.3,13.3,15.4,16.1/rA:38OO1N4NCCCCCC3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s3;s3;s3;s1s5;s1s2s4;s4;s11;s12;s12;s13;s14;s15s16;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s11;s11;s4;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2511098 0.1322757 0.1281149 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= 10440 NPrTT= 52423 LenC2= 8603 LenP2D= 27179. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.06D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 199 200 200 201 201 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -766.381541456570 -766.282862051733 0.098679404838 -766.559806820446 -0.276944768714 -766.517439551718 0.042367268728 -766.663980251660 -0.146540699942 -766.701715066563 -0.037734814903 -766.702388156510 -0.000673089947 -766.702540856911 -0.000152700401 -766.702556207427 -0.000015350516 -766.702388249236 0.000167958191 -766.702387697098 0.000000552137 -766.702388680432 -0.000000983334 -766.702388733390 -0.000000052958 -766.702388781151 -0.000000047761 -766.702388784957 -0.000000003806 -766.702388785103 -0.000000000146 -766.702388785113 -0.000000000010 -766.702388785 17 7.628573805383e+02 -4.075449324440e+03 1.392943180241e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259883653. IVT= 157630 IEndB= 157630 NGot= 2818572288 MDV= 2563520328 LenX= 2563520328 LenY= 2563474943 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= 22578 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 2818571692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259737206. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 9.47D-15 1.00D-09 XBig12= 2.51D+02 5.94D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 9.47D-15 1.00D-09 XBig12= 6.38D+01 1.61D+00. 114 vectors produced by pass 2 Test12= 9.47D-15 1.00D-09 XBig12= 2.29D-01 5.99D-02. 114 vectors produced by pass 3 Test12= 9.47D-15 1.00D-09 XBig12= 4.52D-05 5.76D-04. 60 vectors produced by pass 4 Test12= 9.47D-15 1.00D-09 XBig12= 6.97D-09 8.62D-06. 5 vectors produced by pass 5 Test12= 9.47D-15 1.00D-09 XBig12= 5.05D-13 7.01D-08. 3 vectors produced by pass 6 Test12= 9.47D-15 1.00D-09 XBig12= 2.64D-16 1.67D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 524 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 158.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 213.269 -10.666 137.951 17.897 9.572 123.570 302.985 -25.441 248.243 49.859 20.465 234.085 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1747.900S 2017-08-29T02:04:05.000+02:00 -18.91543 -18.85036 -14.29839 -14.13146 -10.14673 -10.11393 -10.11060 -10.10929 -10.10927 -10.09869 -10.02629 -9.99219 -9.97931 -9.97916 -9.97721 -9.97612 -9.97559 -1.11453 -1.09614 -1.03544 -0.95711 -0.86557 -0.84980 -0.84540 -0.84507 -0.78687 -0.76297 -0.74612 -0.71938 -0.70106 -0.65291 -0.63817 -0.63800 -0.62415 -0.61978 -0.61187 -0.59018 -0.58593 -0.55930 -0.54510 -0.53888 -0.52480 -0.52410 -0.52347 -0.52328 -0.52154 -0.51047 -0.49850 -0.49357 -0.48631 -0.47309 -0.46808 -0.44515 -0.44113 -0.43394 -0.43167 -0.39354 -0.37792 -0.37096 -0.36344 -0.33642 -0.32299 -0.29818 -0.29335 -0.15359 -0.11660 -0.11254 -0.10374 -0.09679 -0.09481 -0.09267 -0.08718 -0.05977 -0.05285 -0.03767 -0.03496 -0.02691 -0.01580 -0.01380 -0.00745 -0.00475 -0.00164 0.01988 0.02146 0.02498 0.02576 0.03728 0.04988 0.05889 0.06055 0.06430 0.06730 0.07522 0.07873 0.08054 0.08259 0.09616 0.10398 0.11051 0.12340 0.12877 0.13343 0.13806 0.14488 0.14909 0.15803 0.16449 0.16711 0.17650 0.18176 0.19352 0.20202 0.20436 0.20614 0.21209 0.21961 0.22511 0.22621 0.23872 0.26313 0.26726 0.28237 0.28551 0.29043 0.29193 0.29820 0.30589 0.31896 0.32349 0.33120 0.33571 0.34527 0.35375 0.36422 0.37136 0.38682 0.40612 0.42119 0.43168 0.43537 0.47166 0.48337 0.50720 0.53321 0.54474 0.55009 0.55679 0.55945 0.58726 0.61454 0.64143 0.64779 0.66255 0.69114 0.70557 0.72127 0.73066 0.74990 0.75163 0.76128 0.76638 0.78338 0.81808 0.83683 0.84135 0.85613 0.86777 0.88170 0.88445 0.89269 0.90299 0.91466 0.94135 0.95997 0.96379 0.96935 0.98372 1.00682 1.03277 1.04417 1.04716 1.06247 1.06460 1.08612 1.09084 1.13556 1.17095 1.20062 1.21700 1.26814 1.35309 1.39083 1.41508 1.55820 1.60727 22.23056 22.27272 22.30689 22.38373 22.40236 22.40489 22.45324 22.45805 22.48324 22.53553 22.58138 22.60485 22.70317 31.26923 31.38692 41.40243 41.42933 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 36 37 38 O O N N 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 H H H H H -0.316506 -0.268005 -0.113126 -0.353409 -0.356509 -0.549591 -0.535737 -0.549623 -0.274475 0.306610 -0.528911 0.466995 -0.368230 -0.422034 -0.219874 -0.213473 -0.230388 0.279522 0.279736 0.272588 0.263743 0.276734 0.271145 0.265859 0.270991 0.272690 0.276005 0.263786 0.248955 0.249338 0.266336 0.244797 0.336034 0.234346 0.236673 0.234854 0.239805 0.242346 1.00000 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 O O N N C C C C C C C C C C C C C -0.316506 -0.268005 -0.113126 -0.017375 0.202750 0.263475 0.272258 0.262858 0.223819 0.306610 -0.017778 0.466995 -0.133884 -0.185361 0.014980 0.026333 0.011958 1.00000 7.14473367e+00 1.20799627e+00 -9.92036483e-01 2.13269447e+02 -1.06655473e+01 1.37950636e+02 1.78966147e+01 9.57239078e+00 1.23570183e+02 -18.1152 -7.7353 -3.5198 0.0006 0.0007 0.0009 2.1558 11.5496 17.4202 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 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|A|A|A|A|A|A|A|A|A -14.2019 9.3232 16.7894 31.8859 45.9499 68.9997 81.9542 121.8392 174.7117 178.5916 190.1116 200.2391 251.9253 258.4054 263.5494 287.1415 332.8096 342.1535 373.2606 403.0985 432.3299 439.1920 454.5297 494.3389 555.5336 568.4339 616.5741 621.7958 660.9030 684.4753 706.5011 740.9060 759.6202 799.8428 805.7860 856.9324 865.4398 887.8415 921.6558 923.2386 939.0367 974.3743 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