Gaussian 09 GINC-KIMIK2035 CBGUSER 000080277 EM64L-G09RevD.01 12-Jun-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 361.0582127999998 0 1 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8634.inp" -scrdir="/scratch/" chk=000080277.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 000080277 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 19 19 19 19 16 14 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 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 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 3 3 1 1 1 1 0 2 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 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 1 2 3 4 5 6 7 7 8 8 8 9 10 10 11 11 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 22 23 15 21 17 17 22 22 13 17 9 12 20 23 20 23 12 13 14 24 25 26 27 28 15 16 18 19 29 22 21 30 21 31 32 33 34 1.726 1.7212 1.3549 1.354 1.356 1.3555 1.4234 1.4207 1.3308 1.4619 1.3472 1.3346 1.3128 1.3655 1.5545 1.5482 1.4944 1.0941 1.0966 1.0972 1.0968 1.0963 1.3948 1.3948 1.3948 1.3948 1.0863 1.5052 1.3949 1.088 1.3949 1.0871 1.0809 1.0934 1.0797 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 9 9 12 8 20 12 12 12 13 13 14 8 8 8 11 11 25 7 7 7 11 11 27 11 11 15 1 1 14 14 14 19 3 3 3 4 4 7 15 15 21 16 16 21 8 8 10 2 2 18 5 5 5 6 6 17 9 9 10 7 8 8 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 17 12 20 20 23 23 13 14 24 14 24 24 11 25 26 25 26 26 11 27 28 27 28 28 15 16 16 14 18 18 19 29 29 4 7 22 7 22 22 21 30 30 21 31 31 10 32 32 18 19 19 6 17 33 17 33 33 10 34 34 112.4589 120.0793 112.7078 127.2128 100.1527 102.3806 108.2658 113.1771 105.8727 112.7747 105.1929 111.0241 113.051 107.1353 106.4149 112.41 110.3424 107.1265 109.2137 109.0725 109.7946 109.4492 111.1454 108.1325 121.6505 118.3424 120.0071 121.2628 118.7409 119.9962 119.9967 121.5163 118.487 107.9697 109.1923 109.679 109.6608 110.0566 110.2428 120.0002 120.0981 119.9017 119.9996 119.2056 120.7948 108.9566 124.4832 126.5601 120.0276 119.9722 120.0002 106.812 109.6917 108.8043 109.5165 109.1171 112.722 115.8022 121.0591 123.1386 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 13 13 13 12 20 9 9 9 20 20 20 9 9 12 12 8 8 23 23 20 20 13 13 13 14 14 14 24 24 24 12 12 12 14 14 14 24 24 24 12 12 13 13 24 24 11 11 16 16 11 11 15 15 1 1 14 14 14 14 29 29 3 3 3 4 4 4 7 7 7 15 15 30 30 16 16 31 31 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 13 13 13 17 17 17 9 9 12 12 12 12 12 12 20 20 20 20 23 23 20 20 23 23 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 21 11 27 28 3 4 22 23 23 11 25 26 11 25 26 10 32 10 32 10 34 8 32 9 34 8 25 26 8 25 26 8 25 26 7 27 28 7 27 28 7 27 28 15 16 15 16 15 16 1 18 1 18 19 29 19 29 21 30 21 30 21 31 21 31 5 6 33 5 6 33 5 6 33 2 19 2 19 2 18 2 18 -179.9959 60.4276 -57.8933 -59.4446 58.6713 179.9976 179.946 -0.0026 90.0623 -34.3229 -148.6587 -89.9973 145.6176 31.2818 0.0192 -179.8884 -179.9249 0.1675 -0.0149 179.9486 -0.0256 179.8796 0.0263 -179.9364 174.7375 -63.8076 55.705 -59.4777 61.9772 -178.5101 62.3564 -176.1886 -56.676 -174.2941 -54.9506 64.42 59.6853 179.0288 -61.6006 -61.4594 57.8841 177.2547 119.4224 -60.5684 -117.2437 62.7655 0.5226 -179.4682 0.047 -179.9916 -179.9624 -0.001 179.9919 -0.059 0.001 179.9501 179.9624 -0.0287 0.0 -179.9911 0.0 179.9893 -179.9506 0.0387 178.2824 61.3606 -60.316 59.6379 -57.284 -178.9606 -61.4524 -178.3742 59.9492 -179.991 0.001 0.0002 179.9921 179.991 -0.001 0.0019 -179.9901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 204 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 34 34 34 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= 14196 NPrTT= 72145 LenC2= 11825 LenP2D= 36861. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 4.93D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00063 0.00225 0.00239 0.00630 0.00744 0.01264 0.01368 0.01426 0.01609 0.02082 0.02156 0.02157 0.02157 0.02157 0.02159 0.02161 0.02177 0.02348 0.02391 0.03926 0.04026 0.05046 0.05262 0.05272 0.05323 0.05445 0.05528 0.06060 0.06914 0.07516 0.08059 0.08574 0.09579 0.11134 0.12862 0.13515 0.15831 0.15944 0.15997 0.16000 0.16008 0.16036 0.16123 0.17543 0.18073 0.20356 0.20888 0.22050 0.22177 0.22349 0.23060 0.23467 0.24028 0.24086 0.24607 0.24951 0.24965 0.25002 0.25113 0.25854 0.27090 0.27631 0.28174 0.31801 0.32730 0.33223 0.33996 0.34015 0.34055 0.34116 0.34331 0.34484 0.34679 0.35025 0.35128 0.35255 0.35343 0.35922 0.36192 0.37805 0.42202 0.42552 0.42899 0.44766 0.46491 0.46512 0.46678 0.46920 0.47522 0.49821 0.51891 0.52728 0.54447 0.55868 0.58229 0.70786 RFO step: Lambda=-2.64248833D-08. 1 2 0.00075118 0.00000026 0.00000015 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 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 3.45994 3.43339 2.74359 2.71001 2.68348 2.67944 2.82361 2.59950 2.65317 2.76928 2.60794 2.57477 2.56031 2.63062 2.94133 2.90852 2.88408 2.08816 2.08345 2.09128 2.09013 2.08718 2.67335 2.68246 2.66200 2.66209 2.07085 2.92059 2.65808 2.06406 2.66064 2.06528 2.05366 2.08390 2.05301 2.03978 2.08702 1.91651 2.27965 1.77821 1.80078 1.88036 1.97422 1.88994 1.95305 1.86716 1.89524 1.96764 1.84639 1.91188 1.94780 1.90588 1.88171 1.85610 1.89599 1.88693 1.94623 1.95876 1.91697 2.14341 2.10573 2.03392 2.10427 2.03053 2.14837 2.13470 2.08443 2.06400 1.81736 1.94723 1.88724 1.96707 1.93988 1.90276 2.05720 2.11077 2.11522 2.06797 2.11008 2.10512 1.92243 2.16985 2.19089 2.07393 2.08508 2.12417 1.88302 1.90488 1.90522 1.90881 1.90708 1.95350 2.00683 2.12226 2.15409 2.96563 0.86875 -1.21072 -1.14686 0.89057 3.05321 3.13871 -0.00287 2.08716 -0.04615 -2.07003 -1.05444 3.09543 1.07155 0.00328 -3.13362 -3.13830 0.00798 0.00162 -3.14116 -0.00210 3.13473 0.00024 -3.14014 -3.11706 -1.04189 1.03675 -0.94905 1.12612 -3.07843 1.15238 -3.05564 -0.97700 -2.99613 -0.93211 1.22711 1.10633 -3.11283 -0.95361 -0.96741 1.09662 -3.02735 2.22516 -0.93384 -1.93028 1.19391 0.12675 -3.03225 -0.02714 3.11867 3.13119 -0.00619 -3.11734 0.03577 0.00790 -3.12218 -3.13760 0.00463 -0.00005 -3.14101 -0.00335 -3.13868 3.12686 -0.00847 3.04017 0.98386 -1.13208 1.05565 -1.00066 -3.11660 -1.12299 3.10389 0.98794 -3.13948 0.00504 0.00147 -3.13719 3.14114 -0.00341 -0.00670 3.13194 -0.00001 -0.00002 -0.00004 0.00008 -0.00003 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00003 0.00002 0.00002 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 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 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00004 -0.00003 0.00006 -0.00007 -0.00003 -0.00001 0.00003 -0.00004 -0.00003 0.00002 0.00000 -0.00001 0.00001 0.00004 0.00002 -0.00004 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00004 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00012 0.00001 0.00003 0.00003 0.00002 0.00003 0.00007 -0.00003 0.00001 -0.00006 0.00000 0.00001 0.00004 -0.00003 0.00006 -0.00002 -0.00003 -0.00001 0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00004 0.00000 -0.00005 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00001 0.00003 0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00053 0.00054 0.00054 0.00005 0.00005 -0.00001 -0.00008 -0.00003 -0.00090 -0.00085 -0.00085 -0.00096 -0.00091 -0.00091 0.00005 0.00012 0.00011 0.00017 0.00000 0.00002 -0.00005 -0.00012 0.00003 0.00001 -0.00002 -0.00005 -0.00007 -0.00007 -0.00010 -0.00012 0.00000 -0.00003 -0.00006 0.00025 0.00023 0.00017 0.00030 0.00028 0.00022 0.00024 0.00021 0.00015 -0.00045 -0.00040 -0.00057 -0.00053 -0.00051 -0.00046 -0.00004 -0.00007 -0.00009 -0.00011 0.00002 0.00001 0.00006 0.00005 0.00005 0.00005 0.00008 0.00008 0.00002 0.00001 0.00003 0.00002 -0.00013 -0.00016 -0.00013 -0.00012 -0.00015 -0.00013 -0.00009 -0.00013 -0.00010 0.00002 0.00001 0.00002 0.00001 -0.00007 -0.00005 -0.00006 -0.00005 0.00001 -0.00002 -0.00010 0.00015 -0.00007 0.00003 -0.00002 0.00001 -0.00002 0.00000 0.00003 0.00002 0.00002 0.00002 -0.00001 0.00004 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00003 -0.00001 -0.00002 0.00004 0.00002 0.00003 -0.00005 0.00001 0.00004 0.00001 -0.00004 -0.00004 0.00002 0.00004 -0.00005 -0.00002 0.00006 -0.00004 0.00003 -0.00004 0.00000 0.00004 0.00002 0.00001 0.00001 -0.00003 -0.00002 0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00005 0.00008 -0.00002 -0.00006 -0.00005 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00002 0.00002 -0.00001 0.00004 -0.00002 0.00000 -0.00003 -0.00004 0.00002 0.00001 0.00032 0.00033 0.00032 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0.00002 -0.00008 -0.00005 0.00004 0.00007 0.00004 -0.00001 0.00003 -0.00001 0.00004 -0.00011 -0.00002 0.00008 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00005 0.00012 -0.00002 -0.00011 -0.00004 0.00003 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00004 0.00001 0.00002 -0.00003 0.00005 0.00000 0.00005 -0.00003 0.00000 -0.00006 -0.00004 0.00003 0.00001 0.00084 0.00088 0.00086 0.00000 0.00002 -0.00016 -0.00029 0.00010 -0.00063 -0.00050 -0.00061 -0.00112 -0.00098 -0.00109 -0.00008 0.00006 0.00037 0.00050 -0.00008 0.00000 0.00003 -0.00011 0.00004 -0.00005 0.00027 0.00020 0.00021 0.00027 0.00020 0.00021 0.00025 0.00018 0.00020 -0.00029 -0.00030 -0.00031 -0.00021 -0.00023 -0.00024 -0.00026 -0.00028 -0.00029 -0.00035 -0.00029 -0.00044 -0.00039 -0.00036 -0.00031 -0.00007 0.00000 -0.00012 -0.00005 0.00001 0.00006 0.00006 0.00011 0.00006 0.00010 -0.00001 0.00003 -0.00003 0.00004 -0.00007 0.00000 -0.00045 -0.00049 -0.00043 -0.00046 -0.00050 -0.00044 -0.00033 -0.00037 -0.00031 0.00004 0.00004 0.00000 0.00001 -0.00002 -0.00003 -0.00009 -0.00010 3.45992 3.43333 2.74346 2.71022 2.68334 2.67944 2.82357 2.59953 2.65310 2.76926 2.60799 2.57480 2.56032 2.63065 2.94136 2.90858 2.88402 2.08816 2.08346 2.09127 2.09013 2.08719 2.67336 2.68247 2.66200 2.66209 2.07085 2.92063 2.65809 2.06406 2.66065 2.06529 2.05367 2.08392 2.05301 2.03976 2.08705 1.91651 2.27962 1.77825 1.80080 1.88028 1.97417 1.88998 1.95312 1.86719 1.89523 1.96767 1.84638 1.91193 1.94768 1.90586 1.88179 1.85610 1.89598 1.88694 1.94620 1.95876 1.91698 2.14343 2.10572 2.03391 2.10426 2.03055 2.14837 2.13470 2.08442 2.06400 1.81736 1.94728 1.88737 1.96705 1.93977 1.90272 2.05723 2.11076 2.11520 2.06799 2.11007 2.10511 1.92242 2.16983 2.19093 2.07394 2.08510 2.12414 1.88307 1.90488 1.90527 1.90878 1.90708 1.95344 2.00679 2.12229 2.15410 2.96647 0.86963 -1.20986 -1.14685 0.89060 3.05305 3.13842 -0.00277 2.08653 -0.04665 -2.07064 -1.05556 3.09445 1.07046 0.00320 -3.13357 -3.13794 0.00848 0.00154 -3.14116 -0.00208 3.13462 0.00028 -3.14019 -3.11678 -1.04169 1.03696 -0.94878 1.12631 -3.07823 1.15263 -3.05546 -0.97681 -2.99642 -0.93241 1.22680 1.10611 -3.11306 -0.95385 -0.96767 1.09634 -3.02763 2.22481 -0.93414 -1.93072 1.19352 0.12639 -3.03256 -0.02721 3.11867 3.13107 -0.00623 -3.11733 0.03582 0.00796 -3.12207 -3.13753 0.00473 -0.00006 -3.14098 -0.00337 -3.13863 3.12679 -0.00847 3.03973 0.98338 -1.13251 1.05519 -1.00116 -3.11704 -1.12332 3.10352 0.98764 -3.13945 0.00509 0.00148 -3.13718 3.14112 -0.00343 -0.00679 3.13184 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000079 0.000010 0.002388 0.000751 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.130252e-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 1 2 3 4 5 6 7 7 8 8 8 9 10 10 11 11 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 22 23 15 21 17 17 22 22 13 17 9 12 20 23 20 23 12 13 14 24 25 26 27 28 15 16 18 19 29 22 21 30 21 31 32 33 34 1.8309 1.8169 1.4518 1.4341 1.42 1.4179 1.4942 1.3756 1.404 1.4654 1.3801 1.3625 1.3549 1.3921 1.5565 1.5391 1.5262 1.105 1.1025 1.1067 1.106 1.1045 1.4147 1.4195 1.4087 1.4087 1.0958 1.5455 1.4066 1.0923 1.408 1.0929 1.0867 1.1028 1.0864 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 9 9 12 8 20 12 12 12 13 13 14 8 8 8 11 11 25 7 7 7 11 11 27 11 11 15 1 1 14 14 14 19 3 3 3 4 4 7 15 15 21 16 16 21 8 8 10 2 2 18 5 5 5 6 6 17 9 9 10 7 8 8 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 17 12 20 20 23 23 13 14 24 14 24 24 11 25 26 25 26 26 11 27 28 27 28 28 15 16 16 14 18 18 19 29 29 4 7 22 7 22 22 21 30 30 21 31 31 10 32 32 18 19 19 6 17 33 17 33 33 10 34 34 116.8707 119.5776 109.8081 130.6144 101.8842 103.1772 107.7367 113.1144 108.2855 111.9017 106.9802 108.5892 112.7374 105.7901 109.5429 111.6006 109.1989 107.8141 106.3468 108.632 108.113 111.5105 112.2286 109.8343 122.8086 120.6493 116.5351 120.5659 116.341 123.0927 122.3091 119.429 118.2587 104.1268 111.568 108.131 112.7049 111.147 109.0201 117.8691 120.938 121.1929 118.4862 120.8985 120.6144 110.1474 124.3231 125.5289 118.8273 119.4664 121.7061 107.8892 109.1417 109.1612 109.3669 109.2675 111.9271 114.9828 121.5967 123.4204 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 17 13 13 13 12 20 9 9 9 20 20 20 9 9 12 12 8 8 23 23 20 20 13 13 13 14 14 14 24 24 24 12 12 12 14 14 14 24 24 24 12 12 13 13 24 24 11 11 16 16 11 11 15 15 1 1 14 14 14 14 29 29 3 3 3 4 4 4 7 7 7 15 15 30 30 16 16 31 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 13 13 13 17 17 17 9 9 12 12 12 12 12 12 20 20 20 20 23 23 20 20 23 23 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 11 27 28 3 4 22 23 23 11 25 26 11 25 26 10 32 10 32 10 34 8 32 9 34 8 25 26 8 25 26 8 25 26 7 27 28 7 27 28 7 27 28 15 16 15 16 15 16 1 18 1 18 19 29 19 29 21 30 21 30 21 31 21 31 5 6 33 5 6 33 5 6 33 2 19 2 19 2 18 2 169.9178 49.7758 -69.3692 -65.71 51.0261 174.9359 179.8351 -0.1644 119.5856 -2.6441 -118.6039 -60.4151 177.3552 61.3954 0.1879 -179.5434 -179.8115 0.4573 0.0931 -179.975 -0.1206 179.6067 0.0137 -179.9169 -178.5941 -59.6958 59.4012 -54.3766 64.5218 -176.3813 66.0265 -175.0752 -55.9782 -171.6657 -53.4057 70.3085 63.3878 -178.3522 -54.638 -55.4284 62.8316 -173.4542 127.492 -53.5053 -110.5969 68.4057 7.2621 -173.7352 -1.555 178.6866 179.404 -0.3544 -178.6105 2.0492 0.4526 -178.8877 -179.771 0.2653 -0.0031 -179.9668 -0.1917 -179.8328 179.156 -0.4852 174.1891 56.3712 -64.8634 60.4842 -57.3337 -178.5683 -64.3425 177.8396 56.605 -179.8791 0.2889 0.0845 -179.7475 179.9739 -0.1951 -0.3839 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.382509 0.000000 5.911091 8.797568 0.000000 6.101912 7.500825 2.191136 0.000000 5.464618 6.853891 3.516006 2.737511 0.000000 6.967107 8.916328 2.743432 2.713215 2.176951 0.000000 3.934708 6.618840 2.262706 2.268517 2.793010 3.579701 0.000000 4.109780 6.698894 6.373453 6.472845 7.505511 8.470734 4.926660 0.000000 4.534430 6.012827 7.329959 7.090413 8.036691 9.217438 5.678117 1.330810 0.000000 4.801723 7.610466 8.230403 8.530677 9.266259 10.319627 6.769211 2.165067 2.287445 0.000000 3.081446 6.004642 4.146638 4.151179 5.009479 5.990766 2.423503 2.516572 3.296953 4.422907 0.000000 4.183506 6.755207 5.045280 5.109930 6.434199 7.211119 3.768718 1.461906 2.420415 3.584983 1.554470 0.000000 4.144396 6.743745 2.732003 2.732846 4.109273 4.700610 1.423361 3.838358 4.650865 5.841289 1.548221 2.514355 0.000000 2.724627 4.510751 5.046499 4.507906 4.876795 6.326006 2.927479 3.031670 3.233424 4.721346 1.494364 2.545193 2.534038 0.000000 1.726028 4.000424 5.798380 5.394173 5.060979 6.757620 3.575952 3.718579 3.806011 4.882478 2.523136 3.629564 3.603279 1.394838 0.000000 4.016110 3.999914 5.565115 4.501085 5.169587 6.646830 3.584547 3.631415 3.459776 5.418327 2.481498 3.080403 3.088011 1.394848 2.416026 0.000000 5.279521 7.600335 1.354914 1.353999 2.340924 2.337998 1.420715 6.162903 6.937900 8.074163 3.718729 4.876193 2.364197 4.249082 4.930849 4.655676 0.000000 2.690698 2.703889 6.875952 6.149088 5.512240 7.448100 4.613386 4.739279 4.475626 5.696779 3.797874 4.783342 4.760279 2.415843 1.394790 2.789728 5.847416 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AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.526318 0.000000 5.561616 9.041620 0.000000 6.032589 7.972771 2.276129 0.000000 5.110978 6.797974 3.667762 2.866007 0.000000 6.458124 9.037971 2.781617 2.839603 2.294326 0.000000 3.736445 6.737725 2.338471 2.339169 2.833559 3.609541 0.000000 4.410322 6.804280 6.483061 6.640843 7.500503 8.527724 4.938711 0.000000 5.413833 6.661912 7.632999 7.485020 8.379154 9.572044 5.975229 1.403995 0.000000 4.987653 7.312376 8.349877 8.704619 9.156549 10.300389 6.762321 2.242380 2.323019 0.000000 3.186498 6.181899 4.222318 4.300897 5.026546 6.031563 2.428174 2.516621 3.591710 4.418153 0.000000 4.382076 6.949249 5.188869 5.277448 6.470025 7.317737 3.792547 1.465442 2.479892 3.678188 1.556487 0.000000 4.143291 6.882256 2.966369 2.844616 4.186883 4.860947 1.494189 3.828123 4.807096 5.881987 1.539123 2.500235 0.000000 2.826290 4.656054 5.162447 4.768885 4.849553 6.378884 2.938978 2.999406 3.669255 4.536045 1.526190 2.572353 2.539799 0.000000 1.830920 4.086422 5.720885 5.511428 4.835672 6.555902 3.471839 3.834770 4.514790 4.788792 2.582687 3.737209 3.586975 1.414674 0.000000 4.120923 4.098130 5.946989 5.030387 5.300977 6.980872 3.757430 3.500073 3.664410 5.075602 2.559888 3.105741 3.197127 1.419495 2.410500 0.000000 4.927798 7.748650 1.451846 1.434077 2.417520 2.419179 1.375595 6.175946 7.205796 8.066709 3.708571 4.915958 2.445987 4.269972 4.775791 4.918309 0.000000 2.761420 2.782806 6.853975 6.355529 5.273491 7.275457 4.556113 4.859364 5.235319 5.517659 3.889693 4.921507 4.783081 2.482296 1.408672 2.819396 5.748952 0.000000 4.635306 2.792856 7.043827 5.930141 5.706225 7.663975 4.776590 4.591578 4.504572 5.771484 3.869410 4.447702 4.487505 2.477307 2.805457 1.408720 5.865717 2.458150 0.000000 4.126650 7.189968 7.019685 7.497190 8.045927 9.045512 5.537522 1.380064 2.277931 1.354859 3.235262 2.585561 4.663300 3.656735 4.046030 4.435974 6.807365 5.051916 5.373111 0.000000 4.074955 1.816872 7.423680 6.518045 5.676767 7.782259 5.089969 5.154613 5.208936 5.955148 4.365076 5.182611 5.122729 2.839192 2.411497 2.420491 6.211754 1.406595 1.407951 5.619246 0.000000 5.079988 7.798540 2.427546 2.458526 1.420038 1.417900 2.380459 7.290544 8.331086 8.992278 4.782280 6.167750 3.783814 5.030102 5.142996 5.719330 1.545509 5.893803 6.408107 7.770721 6.467592 0.000000 5.640131 6.968182 8.609774 8.634605 9.280853 10.528887 6.921918 2.148378 1.362512 1.392065 4.509275 3.549457 5.882241 4.474030 4.981721 4.618981 8.212617 5.575126 5.245068 2.152532 5.677796 9.235204 0.000000 2.555375 6.629572 4.143504 4.733870 5.153765 6.002734 2.581127 2.806075 4.086807 4.324956 1.105006 2.173235 2.140866 2.150701 2.652525 3.449909 3.833960 4.059539 4.626547 3.048589 4.843088 4.737789 4.751141 0.000000 5.195761 6.896689 5.557663 5.241590 6.680696 7.586926 4.162681 2.059696 2.464234 4.259166 2.213969 1.102513 2.755768 2.888672 4.225350 2.899312 5.177919 5.236674 4.213682 3.396981 5.203966 6.500634 3.765290 3.102661 0.000000 4.924952 8.017685 4.932487 5.372055 6.839733 7.348535 4.032243 2.111208 3.192483 4.106450 2.186373 1.106658 2.718508 3.512660 4.598425 4.147364 4.976266 5.873850 5.517892 2.934924 6.232515 6.315231 4.145026 2.470997 1.785150 0.000000 4.799518 7.968978 2.592970 3.044732 4.813614 4.993262 2.124134 4.095578 5.164714 6.153810 2.200147 2.699755 1.106048 3.506725 4.524111 4.196159 2.653407 5.796091 5.534969 4.870957 6.193936 4.116078 6.228995 2.514695 3.021123 2.448717 0.000000 4.915136 6.695561 3.502895 2.618180 4.289492 5.094843 2.116279 4.195605 4.903586 6.348995 2.207937 2.851675 1.104489 2.785075 3.991832 2.918618 2.783549 4.983782 4.150977 5.244861 5.019855 4.126902 6.110494 3.083181 2.662324 3.212754 1.808931 0.000000 5.001944 4.948524 5.954009 4.895490 5.720847 7.192094 4.002673 3.485396 3.498536 5.310433 2.759642 2.888865 3.122465 2.178180 3.411177 1.095846 5.028511 3.915023 2.155724 4.661202 3.406897 6.040667 4.664978 3.814304 2.313581 3.857889 3.984979 2.568307 0.000000 2.870282 2.923214 7.463738 7.106317 5.654230 7.669126 5.251569 5.678460 6.087986 6.039610 4.763692 5.839634 5.659107 3.467712 2.181608 3.911632 6.382231 1.092251 3.449995 5.657133 2.182417 6.306934 6.252160 4.741591 6.247680 6.739875 6.634822 5.951218 5.007257 0.000000 5.728009 2.929329 7.779592 6.431578 6.361090 8.320147 5.595723 5.273411 4.948357 6.447096 4.741245 5.129322 5.221534 3.466191 3.898340 2.181774 6.576313 3.446453 1.092900 6.162015 2.178071 7.147529 5.724788 5.592225 4.688517 6.191765 6.236647 4.694002 2.488941 4.351471 0.000000 3.686089 7.605794 6.600295 7.377506 7.796256 8.640032 5.298499 2.185619 3.318949 2.174378 3.265955 2.954625 4.613682 3.876844 4.077103 4.920113 6.517428 5.204513 5.898800 1.086748 5.998645 7.390481 3.213088 2.718221 3.954702 3.068317 4.718845 5.385442 5.239873 5.693058 6.790515 0.000000 4.557271 7.909642 2.748618 3.419795 2.064108 2.063591 2.657111 7.277971 8.409806 8.782012 4.847246 6.287501 4.110371 5.114047 4.995392 6.017726 2.208513 5.783972 6.699283 7.563528 6.575220 1.102752 9.184034 4.557464 6.789072 6.404862 4.404014 4.683196 6.470277 6.052419 7.547624 7.056405 0.000000 6.533766 7.208730 9.642165 9.551517 10.171567 11.507651 7.901800 3.196677 2.141920 2.187249 5.509022 4.540429 6.855861 5.327064 5.780321 5.277524 9.194895 6.180651 5.702105 3.200253 6.129624 10.205571 1.086405 5.803671 4.602863 5.149051 7.235349 6.991445 5.290691 6.815064 6.030352 4.229003 10.178457 0.000000 0.2468636 0.1384480 0.1063617 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= 253 253 254 254 254 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 14196 NPrTT= 72145 LenC2= 11777 LenP2D= 36531. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 5.84D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 251 251 251 252 253 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -2059.05237870516 -2059.07079537144 -0.018416666278 -2059.36953905806 -0.298743686619 -2059.36697241459 0.002566643466 -2059.39693133447 -0.029958919874 -2059.39825753055 -0.001326196088 -2059.39842587433 -0.000168343780 -2059.39844907478 -0.000023200445 -2059.39850989283 -0.000060818046 -2059.39851005071 -0.000000157883 -2059.39851020445 -0.000000153737 -2059.39851046937 -0.000000264929 -2059.39851048654 -0.000000017163 -2059.39851048781 -0.000000001270 -2059.39851048786 -0.000000000049 -2059.39851048796 -0.000000000100 -2059.39851049 16 2.053932242705e+03 -9.500905995215e+03 3.068273898784e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644807. IVT= 237306 IEndB= 237306 NGot= 939524096 MDV= 289611710 LenX= 289611710 LenY= 289539445 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.26673193e-01 -1.11064463e+00 -3.27672757e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 17 17 9 9 9 9 8 7 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 -0.000469046 -0.016859156 0.040419646 -0.009154365 0.042697260 -0.001634843 0.017039812 -0.057941699 0.000756461 0.010741681 0.012625040 -0.054968655 -0.013127502 0.051225984 -0.002312056 0.050244119 -0.014940164 -0.017122944 0.025531483 0.017853703 0.022332678 0.072638382 -0.022385304 -0.011031440 -0.013845063 0.028556677 -0.021150958 -0.038881929 0.000066496 0.017456330 0.009337877 -0.019856392 -0.003556781 0.000940524 -0.001767953 -0.000664709 -0.028507589 -0.012660819 -0.014975725 0.004355643 -0.018136644 -0.001763947 -0.001205883 0.019346914 -0.029205728 -0.001830615 0.011680229 -0.001432139 -0.040563924 0.027442324 0.032461434 -0.003303265 0.009370055 0.012250452 0.001699503 0.002053769 -0.016129703 0.022705035 -0.028001904 0.016551645 0.006464484 -0.031064830 0.001707823 -0.019087049 -0.014063327 0.031274258 -0.047955614 0.025279645 -0.001295846 -0.001245867 0.000875004 0.008166348 0.000876290 0.003288335 -0.003650066 0.005136474 -0.004788318 0.000700381 -0.001149685 -0.008091725 -0.000580944 -0.001008791 0.002380086 -0.007271093 0.000715606 -0.004320542 -0.003720707 -0.000781750 0.002164835 0.003627826 -0.000748715 0.004371790 -0.003549570 0.002284725 -0.003013170 0.001474474 -0.003372016 -0.005427020 0.007052465 -0.004472968 0.002040822 -0.000214364 0.072638382 0.020337719 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2059.44175229044 -2059.44177458593 -0.000022295490 -2059.44177448264 0.000000103291 -2059.44177478244 -0.000000299808 -2059.44177481406 -0.000000031613 -2059.44177482196 -0.000000007904 -2059.44177482208 -0.000000000121 -2059.44177482211 -0.000000000033 -2059.44177482211 0.000000000000 -2059.44177482 9 2.051905470238e+03 -9.410985302078e+03 3.024627210799e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=659644807. IVT= 237306 IEndB= 237306 NGot= 939524096 MDV= 289611710 LenX= 289611710 LenY= 289539445 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= 36046 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 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 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 V V V V V V V V V V V V V V V V -100.727951 -100.720474 -24.312173 -24.307886 -24.307201 -24.306904 -18.849817 -14.103605 -14.047418 -14.013001 -10.148873 -10.102424 -10.004803 -9.996261 -9.992312 -9.985714 -9.980925 -9.964716 -9.958677 -9.957933 -9.948018 -9.946048 -9.943047 -9.206928 -9.199447 -7.032615 -7.025368 -7.018989 -7.018667 -7.011433 -7.010999 -1.179302 -1.157711 -1.114852 -1.110148 -1.028004 -1.009076 -0.855078 -0.844629 -0.812308 -0.800352 -0.779925 -0.766391 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74384 1.22401 0.97488 1.00970 1.08917 0.93515 1.80201 1.79924 1.78615 0.22772 0.22753 0.22861 0.90994 0.87877 0.71181 0.96462 0.89113 0.65333 0.74384 1.22401 0.97471 1.01021 1.09080 0.92698 1.80160 1.78230 1.80350 0.22782 0.22884 0.22708 0.90407 0.66381 0.93469 0.95645 0.56604 0.96328 1.13104 0.86125 1.02934 0.91728 1.39810 1.10823 1.39624 0.48949 0.35129 0.50217 1.13103 0.86124 1.02966 0.91950 1.39415 1.40319 1.10762 0.48432 0.49794 0.34370 1.13103 0.86128 1.02948 0.92037 1.39753 1.09677 1.41121 0.50360 0.33263 0.48423 1.13103 0.86128 1.02948 0.92008 1.09611 1.38889 1.42164 0.33309 0.49556 0.48716 1.13234 0.85932 0.94662 0.89378 0.96477 1.26095 1.21293 0.12716 0.43281 0.41586 1.15932 0.83093 0.84594 0.67312 0.97207 1.09698 0.97616 0.09633 0.36326 0.09231 1.16013 0.82998 0.91637 0.82633 0.85008 0.90030 1.05708 -0.01412 0.27275 0.24757 1.15991 0.83024 0.90013 0.76446 0.99358 0.86488 1.02909 0.12938 0.25884 0.17659 1.17426 0.81398 0.72011 0.63530 0.84866 0.86670 0.93135 0.02744 0.04232 0.21663 1.17428 0.81421 0.73057 0.66377 0.77050 0.94230 0.93513 0.04965 0.17768 0.15560 1.17443 0.81405 0.74507 0.66435 0.78775 0.92580 0.86316 0.02345 0.15809 0.12161 1.17434 0.81394 0.75120 0.36728 0.80498 0.89198 0.90128 0.17299 -0.14298 -0.45263 1.17450 0.81380 0.74298 0.75930 0.83229 0.90590 0.79083 0.24486 0.10062 -0.02345 1.17437 0.81400 0.75277 0.55549 0.77159 0.91627 0.92951 0.22782 0.07609 0.14624 1.17481 0.81391 0.82283 0.26018 0.83076 0.75295 0.75238 0.05598 0.07639 0.07475 1.17434 0.81402 0.75187 0.52252 0.79092 0.89678 0.94082 0.20079 0.01530 0.09774 1.17436 0.81407 0.75255 0.53247 0.78041 0.91251 0.92890 0.21825 0.04671 0.08012 1.17437 0.81433 0.78213 0.40521 0.87854 0.84073 0.86761 0.09817 0.19881 0.10236 1.17450 0.81398 0.75068 0.66111 0.81970 0.76207 0.95220 0.23332 -0.03704 -0.01921 1.17469 0.81394 0.79494 0.49608 0.70723 0.69925 1.00283 0.05616 0.05613 0.14001 1.17443 0.81425 0.79047 0.44789 0.92804 0.82248 0.82826 0.10922 0.21879 0.14647 0.50980 0.22638 0.50942 0.24558 0.51169 0.24556 0.51181 0.24684 0.51194 0.24277 0.51479 0.25261 0.50650 0.20825 0.51037 0.22731 0.50980 0.21204 0.50831 0.25845 0.51069 0.22375 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 Cl Cl F F F F O N 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 -0.057612 -0.030018 -0.184426 -0.172366 -0.168151 -0.164323 -0.246543 -0.106410 -0.046480 -0.107103 -0.276748 -0.413709 -0.277759 0.717635 -0.341636 -0.364145 0.385057 -0.205105 -0.240350 -0.162270 -0.111336 0.058746 -0.280306 0.263820 0.245008 0.242749 0.241347 0.245297 0.232608 0.285250 0.262319 0.278157 0.233242 0.265565 0.00000 -1.03904351e-01 -8.32220192e-01 -3.52472887e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2641 -2.1153 -0.8959 2.3123 -181.6575 -146.4655 -140.1035 -3.3480 10.8682 0.5421 -25.5820 9.6100 15.9720 -3.3480 10.8682 0.5421 9.5384 -126.1485 -55.0458 15.6882 13.0031 -23.6850 43.5856 -18.5155 -18.6902 -6.3152 -7673.8449 -3987.4492 -1221.3342 82.6424 226.2827 225.0518 -59.1402 -60.8921 -99.7290 -1974.2919 -1402.1865 -809.2614 4.1910 -30.9543 21.0800 0 -2059.4417748 4.186E-9 1.985E-5 -19.0195812,7.1447928,11.8747883,-2.4891808,8.0802137,0.4030133 C01 [X(C13H11Cl2F4N3O1)] -0.1039044 -0.8322202 -0.3524729 @ -0.000001759 -0.000004157 -0.000007309 0.000009557 -0.000015185 0.000011404 -0.000009537 0.000034038 -0.000019221 0.000021707 0.000013966 -0.000075668 0.000003705 -0.000037622 0.000006111 -0.000000353 -0.000013990 -0.000000585 -0.000019903 -0.000002849 0.000009953 0.000014668 0.000043599 -0.000039062 0.000024220 -0.000010821 0.000010300 -0.000013559 0.000001260 0.000003082 -0.000004147 0.000012922 0.000005060 -0.000012949 -0.000023799 -0.000007794 0.000015146 0.000000519 -0.000013221 -0.000001444 -0.000027616 0.000000582 0.000004065 0.000002178 0.000026713 -0.000000148 0.000015247 0.000002110 -0.000009875 -0.000085094 0.000069739 0.000001280 -0.000015036 -0.000002944 0.000008157 -0.000009254 0.000001333 0.000004616 -0.000021288 0.000021360 -0.000004494 0.000041025 0.000009284 0.000013085 0.000057462 -0.000002423 -0.000036342 0.000020643 -0.000013111 -0.000000284 0.000001203 0.000001178 0.000000429 0.000017792 -0.000002688 0.000001741 0.000004188 -0.000002104 -0.000005906 -0.000002690 -0.000000359 0.000002183 0.000000275 -0.000006216 -0.000000614 0.000002392 -0.000000709 0.000004298 -0.000001870 0.000009618 0.000001523 0.000007285 0.000003933 0.000001238 0.000001781 -0.000002097 -0.000007629 -0.000013912 0.000004639 -0.000002675 0.000007411 -0.000000889 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000080277 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C13H11Cl2F4N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 361.0582127999998 0 1 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3955.inp" -scrdir="/scratch/" chk=000080277-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 000080277 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 19 19 19 19 16 14 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 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 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 3 3 1 1 1 1 0 2 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 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| 0.000145 0.000051 0.107577 0.029703 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.324249e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2275.0108946120 268 620 268 94 94 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 34 34 34 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.526318 0.000000 5.561616 9.041619 0.000000 6.032589 7.972770 2.276128 0.000000 5.110978 6.797974 3.667762 2.866008 0.000000 6.458124 9.037970 2.781617 2.839604 2.294326 0.000000 3.736445 6.737725 2.338470 2.339169 2.833559 3.609540 0.000000 4.410322 6.804279 6.483060 6.640842 7.500502 8.527724 4.938711 0.000000 5.413834 6.661912 7.632999 7.485019 8.379154 9.572044 5.975229 1.403995 0.000000 4.987653 7.312376 8.349877 8.704618 9.156549 10.300389 6.762322 2.242380 2.323019 0.000000 3.186498 6.181898 4.222317 4.300896 5.026546 6.031563 2.428174 2.516620 3.591710 4.418153 0.000000 4.382076 6.949249 5.188868 5.277447 6.470025 7.317736 3.792546 1.465442 2.479893 3.678188 1.556487 0.000000 4.143291 6.882255 2.966369 2.844616 4.186883 4.860947 1.494189 3.828123 4.807096 5.881987 1.539123 2.500234 0.000000 2.826290 4.656054 5.162446 4.768884 4.849552 6.378884 2.938978 2.999406 3.669255 4.536046 1.526190 2.572354 2.539799 0.000000 1.830921 4.086421 5.720884 5.511428 4.835671 6.555902 3.471839 3.834770 4.514791 4.788792 2.582686 3.737210 3.586975 1.414675 0.000000 4.120924 4.098130 5.946988 5.030387 5.300977 6.980872 3.757430 3.500072 3.664410 5.075602 2.559888 3.105741 3.197126 1.419495 2.410500 0.000000 4.927798 7.748650 1.451845 1.434077 2.417520 2.419179 1.375595 6.175946 7.205797 8.066709 3.708572 4.915958 2.445988 4.269972 4.775791 4.918310 0.000000 2.761421 2.782805 6.853975 6.355529 5.273491 7.275457 4.556114 4.859364 5.235319 5.517658 3.889693 4.921507 4.783081 2.482296 1.408672 2.819396 5.748953 0.000000 4.635306 2.792856 7.043826 5.930140 5.706224 7.663975 4.776590 4.591577 4.504572 5.771484 3.869410 4.447702 4.487504 2.477307 2.805457 1.408719 5.865717 2.458149 0.000000 4.126650 7.189968 7.019684 7.497189 8.045927 9.045512 5.537522 1.380064 2.277931 1.354859 3.235262 2.585560 4.663299 3.656736 4.046030 4.435974 6.807365 5.051916 5.373111 0.000000 4.074956 1.816872 7.423679 6.518044 5.676766 7.782259 5.089969 5.154612 5.208936 5.955148 4.365075 5.182611 5.122728 2.839192 2.411497 2.420491 6.211754 1.406595 1.407951 5.619247 0.000000 5.079988 7.798540 2.427546 2.458526 1.420038 1.417900 2.380459 7.290544 8.331086 8.992278 4.782280 6.167750 3.783814 5.030102 5.142996 5.719330 1.545509 5.893804 6.408107 7.770721 6.467591 0.000000 5.640131 6.968183 8.609773 8.634604 9.280853 10.528887 6.921918 2.148378 1.362512 1.392065 4.509275 3.549457 5.882241 4.474031 4.981721 4.618981 8.212617 5.575125 5.245068 2.152532 5.677796 9.235204 0.000000 2.555375 6.629571 4.143504 4.733870 5.153765 6.002734 2.581127 2.806075 4.086807 4.324955 1.105006 2.173235 2.140866 2.150701 2.652524 3.449908 3.833961 4.059539 4.626547 3.048589 4.843088 4.737789 4.751140 0.000000 5.195761 6.896689 5.557662 5.241589 6.680696 7.586926 4.162681 2.059696 2.464235 4.259166 2.213969 1.102513 2.755768 2.888673 4.225350 2.899312 5.177919 5.236674 4.213682 3.396980 5.203966 6.500633 3.765290 3.102661 0.000000 4.924953 8.017685 4.932487 5.372055 6.839734 7.348536 4.032244 2.111207 3.192483 4.106450 2.186374 1.106657 2.718508 3.512661 4.598425 4.147364 4.976266 5.873850 5.517892 2.934924 6.232515 6.315232 4.145026 2.470997 1.785149 0.000000 4.799518 7.968977 2.592970 3.044731 4.813614 4.993263 2.124134 4.095577 5.164714 6.153810 2.200147 2.699755 1.106048 3.506725 4.524111 4.196158 2.653408 5.796091 5.534968 4.870957 6.193936 4.116078 6.228995 2.514695 3.021122 2.448717 0.000000 4.915136 6.695560 3.502894 2.618179 4.289492 5.094843 2.116280 4.195604 4.903587 6.348995 2.207937 2.851675 1.104489 2.785075 3.991832 2.918618 2.783550 4.983782 4.150976 5.244861 5.019854 4.126902 6.110494 3.083181 2.662324 3.212754 1.808931 0.000000 5.001944 4.948523 5.954008 4.895490 5.720847 7.192094 4.002674 3.485396 3.498536 5.310433 2.759642 2.888866 3.122465 2.178180 3.411178 1.095846 5.028511 3.915023 2.155724 4.661202 3.406896 6.040667 4.664978 3.814304 2.313582 3.857889 3.984979 2.568307 0.000000 2.870283 2.923214 7.463737 7.106317 5.654230 7.669125 5.251569 5.678460 6.087986 6.039610 4.763692 5.839634 5.659107 3.467711 2.181608 3.911632 6.382231 1.092252 3.449995 5.657133 2.182418 6.306934 6.252160 4.741590 6.247680 6.739875 6.634822 5.951218 5.007257 0.000000 5.728010 2.929330 7.779592 6.431578 6.361091 8.320148 5.595724 5.273411 4.948357 6.447096 4.741245 5.129322 5.221534 3.466191 3.898341 2.181774 6.576314 3.446453 1.092900 6.162015 2.178071 7.147529 5.724788 5.592225 4.688518 6.191765 6.236647 4.694002 2.488940 4.351472 0.000000 3.686089 7.605794 6.600295 7.377505 7.796255 8.640032 5.298499 2.185619 3.318950 2.174378 3.265954 2.954625 4.613682 3.876844 4.077103 4.920113 6.517428 5.204513 5.898800 1.086748 5.998646 7.390481 3.213088 2.718221 3.954702 3.068317 4.718844 5.385442 5.239873 5.693059 6.790515 0.000000 4.557271 7.909642 2.748617 3.419794 2.064108 2.063590 2.657111 7.277971 8.409807 8.782013 4.847247 6.287501 4.110372 5.114047 4.995392 6.017726 2.208513 5.783973 6.699283 7.563528 6.575220 1.102751 9.184034 4.557465 6.789071 6.404862 4.404014 4.683195 6.470277 6.052419 7.547624 7.056405 0.000000 6.533766 7.208730 9.642164 9.551516 10.171566 11.507651 7.901800 3.196677 2.141919 2.187248 5.509022 4.540429 6.855860 5.327064 5.780321 5.277524 9.194895 6.180650 5.702105 3.200252 6.129624 10.205571 1.086405 5.803670 4.602863 5.149050 7.235348 6.991444 5.290690 6.815064 6.030352 4.229002 10.178457 0.000000 C13H11Cl2F4N3O 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2468636 0.1384480 0.1063617 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= 14196 NPrTT= 72145 LenC2= 11777 LenP2D= 36531. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 5.84D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 251 251 252 252 253 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -2059.11742240428 -2059.09284323739 0.024579166892 -2059.40874854004 -0.315905302656 -2059.38886177150 0.019886768539 -2059.43739960418 -0.048537832674 -2059.44133811157 -0.003938507388 -2059.44157358889 -0.000235477322 -2059.44163292479 -0.000059335904 -2059.44163807477 -0.000005149974 -2059.44176030193 -0.000122227169 -2059.44176018981 0.000000112122 -2059.44176061289 -0.000000423073 -2059.44176099280 -0.000000379918 -2059.44176100632 -0.000000013511 -2059.44176100792 -0.000000001607 -2059.44176100809 -0.000000000172 -2059.44176100812 -0.000000000030 -2059.44176101 17 2.051905504469e+03 -9.410985525327e+03 3.024627365238e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659645243. IVT= 237742 IEndB= 237742 NGot= 939524096 MDV= 289611274 LenX= 289611274 LenY= 289539009 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= 36046 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523484 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659417898. 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.64D-14 1.00D-09 XBig12= 3.02D+02 7.98D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.64D-14 1.00D-09 XBig12= 9.86D+01 2.23D+00. 102 vectors produced by pass 2 Test12= 1.64D-14 1.00D-09 XBig12= 5.59D-01 7.96D-02. 102 vectors produced by pass 3 Test12= 1.64D-14 1.00D-09 XBig12= 7.40D-04 2.06D-03. 91 vectors produced by pass 4 Test12= 1.64D-14 1.00D-09 XBig12= 1.25D-07 2.96D-05. 20 vectors produced by pass 5 Test12= 1.64D-14 1.00D-09 XBig12= 1.71D-11 3.23D-07. 3 vectors produced by pass 6 Test12= 1.64D-14 1.00D-09 XBig12= 3.54D-15 7.90D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 522 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 174.223 -23.024 185.767 8.633 -8.666 165.179 268.662 -66.872 319.834 16.839 -24.818 357.526 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3432.700S 2017-06-12T01:20:41.000+02:00 -100.72793 -100.72049 -24.31218 -24.30788 -24.30720 -24.30691 -18.84982 -14.10361 -14.04743 -14.01301 -10.14887 -10.10242 -10.00481 -9.99625 -9.99231 -9.98571 -9.98093 -9.96472 -9.95867 -9.95794 -9.94801 -9.94603 -9.94303 -9.20691 -9.19946 -7.03259 -7.02538 -7.01897 -7.01865 -7.01144 -7.01101 -1.17930 -1.15771 -1.11485 -1.11015 -1.02801 -1.00908 -0.85508 -0.84463 -0.81231 -0.80035 -0.77993 -0.76639 -0.73398 -0.70518 -0.69019 -0.67659 -0.61947 -0.60237 -0.58570 -0.58214 -0.56508 -0.54925 -0.54287 -0.53678 -0.53001 -0.50713 -0.49683 -0.49493 -0.48741 -0.47280 -0.45325 -0.44926 -0.44235 -0.43407 -0.41481 -0.41247 -0.41140 -0.40277 -0.39627 -0.39274 -0.38586 -0.37743 -0.37606 -0.37237 -0.37123 -0.36602 -0.36084 -0.35872 -0.35274 -0.34279 -0.34075 -0.32996 -0.32588 -0.30496 -0.29748 -0.29236 -0.28821 -0.28452 -0.27133 -0.25476 -0.25221 -0.23997 -0.23303 -0.07715 -0.07160 -0.05823 -0.05368 -0.03394 -0.02268 -0.01311 -0.01282 0.01277 0.04080 0.04813 0.05445 0.06322 0.07057 0.07292 0.09011 0.09147 0.09957 0.10351 0.11868 0.12252 0.12612 0.13243 0.13577 0.14158 0.14965 0.16144 0.16392 0.16717 0.17165 0.17926 0.19138 0.19622 0.21704 0.22544 0.23196 0.24245 0.25533 0.25759 0.26311 0.26635 0.27258 0.27948 0.28215 0.29098 0.29965 0.30452 0.30860 0.31410 0.32353 0.32623 0.33361 0.33686 0.34603 0.34817 0.35861 0.36824 0.37079 0.37853 0.38571 0.39412 0.40169 0.41325 0.41781 0.42580 0.43445 0.44581 0.45964 0.47326 0.48120 0.49204 0.49781 0.51065 0.51298 0.52689 0.54559 0.55121 0.57946 0.59183 0.60068 0.60913 0.62707 0.63900 0.65215 0.67402 0.67507 0.67841 0.68904 0.69522 0.71191 0.72360 0.73585 0.74366 0.74758 0.75823 0.77441 0.78276 0.79544 0.80321 0.82280 0.83973 0.85562 0.86110 0.87422 0.88027 0.89643 0.89995 0.91314 0.92902 0.94285 0.96309 0.97130 0.98587 0.99614 1.00975 1.01630 1.02901 1.03501 1.05246 1.06641 1.07985 1.09191 1.10862 1.11501 1.13845 1.14472 1.15863 1.17168 1.18206 1.21588 1.22806 1.26508 1.29950 1.31802 1.34937 1.39469 1.43752 1.49007 1.69380 1.75425 1.82639 1.98208 2.08469 5.85710 5.86958 5.88392 5.89201 5.89496 5.91475 8.77270 8.86175 22.23730 22.26451 22.40658 22.41767 22.45470 22.46644 22.52243 22.54291 22.55045 22.63478 22.64540 22.67377 22.75385 31.39306 31.45202 31.47476 41.49278 52.87122 52.90932 52.96177 53.01136 217.66960 217.77516 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 Cl Cl F F F F O N 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 -0.057610 -0.030033 -0.184468 -0.172404 -0.168180 -0.164343 -0.246564 -0.106305 -0.046485 -0.107054 -0.277000 -0.413654 -0.277689 0.717564 -0.341515 -0.363979 0.385228 -0.205210 -0.240324 -0.162394 -0.111401 0.058785 -0.280306 0.263904 0.245008 0.242731 0.241352 0.245290 0.232537 0.285275 0.262320 0.278171 0.233208 0.265545 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 20 21 22 23 Cl Cl F F F F O N N N C C C C C C C C C C C C C -0.057610 -0.030033 -0.184468 -0.172404 -0.168180 -0.164343 -0.246564 -0.106305 -0.046485 -0.107054 -0.013097 0.074085 0.208953 0.717564 -0.341515 -0.131442 0.385228 0.080065 0.021996 0.115777 -0.111401 0.291993 -0.014761 0.00000 9.36692460e-03 -8.59451511e-01 -2.98345430e-01 1.74222747e+02 -2.30235949e+01 1.85766826e+02 8.63263650e+00 -8.66576028e+00 1.65178805e+02 -6.9267 -3.6698 -0.7536 0.0008 0.0018 0.0020 6.5825 14.4498 15.6641 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.1038 13.9543 15.5820 20.2901 23.7049 40.8341 49.2202 69.5361 96.4544 107.4380 139.8033 148.0821 164.3525 173.0163 195.5031 209.4645 219.4756 247.8784 302.8853 325.0508 346.5393 354.5050 364.8305 388.3514 391.7822 433.1400 461.4500 490.0821 504.1496 530.1868 534.7218 575.5091 619.2681 631.5645 665.7091 669.9980 697.9793 725.1263 739.4172 765.7158 784.7477 802.7661 822.1021 847.5372 869.4802 908.1428 917.4103 919.9496 936.8151 953.6347 959.7992 1002.8708 1003.7074 1017.8734 1024.0371 1051.6077 1078.7614 1086.8634 1110.4796 1115.5983 1126.0292 1154.9443 1184.0536 1208.0054 1212.3674 1223.7787 1242.1092 1263.0228 1278.9685 1292.5827 1299.4223 1317.7567 1339.6642 1343.2806 1360.6985 1378.3808 1385.6480 1389.3597 1394.0529 1431.0240 1463.3693 1471.6817 1481.3434 1571.0223 1597.9920 3003.9650 3009.3083 3031.7641 3079.4310 3089.6013 3093.2989 3136.1400 3180.1100 3185.8108 3241.6959 3258.2036 13.3031 9.4713 8.3233 9.0358 6.4108 9.3522 12.3686 8.7552 7.6705 8.3181 9.2836 6.3305 6.0633 4.3464 5.3728 10.4526 12.4457 11.7550 6.5048 5.4177 6.0657 4.0646 6.3225 8.5375 7.4005 3.3900 11.2816 5.4396 8.2692 6.2811 6.0684 3.6920 4.0694 4.1818 3.2581 5.7381 6.8618 3.8014 4.3997 6.9360 5.8953 1.5495 1.4194 1.3965 1.4260 2.7550 2.9960 7.5757 9.7043 1.4004 3.8720 6.1937 4.1456 6.2140 2.6184 3.7914 3.0859 2.4308 6.6552 2.5481 2.0127 1.4974 1.5780 2.0902 1.2310 2.6735 2.8558 1.6971 1.8030 1.1427 1.2033 2.8321 1.9662 1.7375 2.1152 3.6674 1.5121 2.1103 2.0386 3.0941 2.3920 1.1533 1.1220 7.4822 7.3950 1.0593 1.0620 1.0845 1.1073 1.0987 1.0881 1.0896 1.0953 1.0938 1.0987 1.1005 0.0003 0.0011 0.0012 0.0022 0.0021 0.0092 0.0177 0.0249 0.0420 0.0566 0.1069 0.0818 0.0965 0.0767 0.1210 0.2702 0.3532 0.4255 0.3516 0.3373 0.4292 0.3010 0.4958 0.7586 0.6693 0.3747 1.4154 0.7698 1.2383 1.0403 1.0223 0.7205 0.9195 0.9828 0.8507 1.5176 1.9696 1.1777 1.4173 2.3960 2.1390 0.5883 0.5652 0.5910 0.6352 1.3387 1.4856 3.7775 5.0179 0.7503 2.1016 3.6702 2.4606 3.7932 1.6178 2.4704 2.1159 1.6918 4.8354 1.8685 1.5036 1.1768 1.3034 1.7971 1.0660 2.3591 2.5960 1.5951 1.7376 1.1249 1.1970 2.8976 2.0791 1.8472 2.3074 4.1053 1.7106 2.4001 2.3342 3.7332 3.0180 1.4718 1.4507 10.8803 11.1260 5.6321 5.6661 5.8732 6.1866 6.1791 6.1344 6.3140 6.5261 6.5410 6.8023 6.8831 1.9258 0.2064 0.5877 1.6451 1.4545 0.9582 1.0913 0.5999 1.1930 0.7582 0.9418 0.7702 0.1233 3.1197 3.5407 2.1836 2.0773 1.4623 2.3002 4.6781 9.0720 0.7661 3.9900 2.4512 4.4851 0.3533 10.9843 17.7717 4.2434 1.8138 1.2136 37.9794 17.1133 11.1882 31.2376 5.1087 45.9840 9.7270 6.8616 34.3911 50.6213 21.7451 27.2045 17.3048 19.1892 25.1343 7.0506 29.6749 116.6400 1.4300 33.1153 97.4478 94.4062 23.6908 8.5762 54.6869 0.3558 55.3413 574.8139 35.1634 16.8733 2.0289 8.3586 20.0306 15.1413 84.7187 20.4538 5.5834 7.2851 0.8194 1.7127 1.4932 4.7398 17.3616 16.9380 10.3121 9.5118 2.4745 0.5329 29.6444 78.9628 4.4085 31.7431 24.3232 48.9530 8.0551 45.9931 3.3495 9.6115 13.6920 13.8831 8.0231 0.5684 1.4244 1.1564 1.2748 17 17 9 9 9 9 8 7 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 -0.02 -0.01 0.04 0.18 -0.02 -0.09 0.16 0.04 -0.29 -0.19 0.27 -0.04 -0.26 0.00 0.33 -0.05 0.20 -0.18 0.00 -0.15 0.12 -0.04 -0.02 0.03 0.00 0.00 -0.01 -0.09 0.08 -0.02 -0.01 -0.08 0.08 -0.02 -0.07 0.08 0.00 -0.13 0.11 0.03 -0.07 0.04 0.03 -0.04 0.02 0.07 -0.08 0.02 -0.02 0.03 -0.04 0.08 -0.02 -0.02 0.11 -0.07 -0.02 -0.09 0.03 0.02 0.12 -0.04 -0.04 -0.03 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