Gaussian 09 GINC-KIMIK2034 CBGUSER 000258891 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 305.6284999999998 0 1 AuxInfo=1/0/N:21,22,19,20,17,18,15,16,12,10,8,11,7,9,13,14,1,6,4,5,2,3/E:(1,2)(3,4)(15,16)(19,20)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,18.2,19.1,20.1/rA:38ClOOO1O1N2CC3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s8;s9;s6s10;s6s8;s2s4s7;s3s5s7;s10;s11;s15;s16s17;s2;s3;s19;s20;s7;s12;s15;s16;s17;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18434.inp" -scrdir="/scratch/" chk=000258891.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000258891 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 35 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R39 1 2 2 3 3 4 5 6 6 7 7 7 7 8 8 9 10 10 11 12 15 15 16 16 17 17 18 19 19 19 20 20 20 21 21 21 22 22 22 9 13 19 14 20 13 14 11 12 8 13 14 23 9 12 10 11 15 16 24 17 25 18 26 18 27 28 21 29 30 22 31 32 33 34 35 36 37 38 1.7082 1.3709 1.467 1.3726 1.4666 1.2029 1.2021 1.3936 1.3256 1.4995 1.5281 1.527 1.1335 1.3812 1.4405 1.4302 1.4267 1.4277 1.4316 1.0993 1.3736 1.0917 1.3721 1.0917 1.4257 1.0899 1.0907 1.5128 1.1044 1.1056 1.5129 1.1058 1.1046 1.0967 1.0981 1.101 1.0968 1.1012 1.0975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 14 11 8 8 8 13 13 14 7 7 9 1 1 8 9 9 11 6 6 10 6 6 8 2 2 4 3 3 5 10 10 17 11 11 18 15 15 18 16 16 17 2 2 2 21 21 29 3 3 3 22 22 31 19 19 19 33 33 34 20 20 20 36 36 37 2 3 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 19 20 12 13 14 23 14 23 23 9 12 12 8 10 10 11 15 15 10 16 16 8 24 24 4 7 7 5 7 7 17 25 25 18 26 26 18 27 27 17 28 28 21 29 30 29 30 30 22 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 118.0524 118.0881 118.7486 109.7622 112.0692 109.7765 111.1844 107.3551 106.5315 123.1804 119.0919 117.7277 119.7324 119.3543 120.9101 117.134 123.9746 118.8912 121.9471 118.2329 119.8199 123.5295 116.9918 119.4783 123.6081 106.8083 129.5835 123.3474 107.0986 129.5091 120.177 119.2978 120.5249 119.6711 118.2143 122.1145 120.7654 120.6187 118.6159 120.6754 120.6675 118.657 109.8709 108.3391 100.4909 112.8741 113.4567 111.0012 109.976 100.42 108.2967 113.4909 112.8811 110.96 111.4889 111.6801 111.3268 107.6795 107.3473 107.0814 111.4147 111.2467 111.748 107.3014 107.6894 107.2096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 13 13 13 20 20 14 14 14 12 12 11 11 13 13 14 14 23 23 8 8 14 14 23 23 8 8 13 13 23 23 7 7 12 12 7 7 9 9 1 1 8 8 9 9 15 15 9 9 11 11 6 6 10 10 10 10 25 25 11 11 26 26 15 15 27 27 2 2 2 29 29 29 30 30 30 3 3 3 31 31 31 32 32 32 2 2 2 2 2 3 3 3 3 3 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 13 13 19 19 19 14 14 20 20 20 11 11 12 12 8 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 14 9 9 9 9 12 12 12 12 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 4 7 21 29 30 5 7 22 31 32 10 16 8 24 9 12 9 12 9 12 2 4 2 4 2 4 3 5 3 5 3 5 1 10 1 10 6 24 6 24 11 15 11 15 6 16 6 16 17 25 17 25 18 26 18 26 18 27 18 27 17 28 17 28 16 28 16 28 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 -2.4405 177.4214 -75.8408 47.8859 164.3326 -2.6687 179.56 76.4258 -163.7014 -47.3492 0.4035 -179.6816 -0.1832 -179.9331 -66.6067 113.4381 57.4496 -122.5056 175.6177 -4.3375 -98.366 81.4848 137.0638 -43.0855 20.9061 -159.2431 173.514 -4.0729 -63.2272 119.1859 53.4357 -124.1512 1.294 -179.3623 -178.7502 0.5934 179.6446 -0.6113 -0.313 179.431 178.9596 -1.2133 -0.3865 179.4406 -0.1249 179.9615 -179.9612 0.1252 -179.9204 -0.111 -0.0961 179.7133 -179.9927 0.1017 -0.0759 -179.9815 0.0171 179.9183 -179.7899 0.1113 -0.0043 -179.9363 179.8974 -0.0346 0.0344 179.9678 -179.8687 0.0646 -171.1972 -50.6842 68.9551 67.7658 -171.7213 -52.082 -59.6127 60.9002 -179.4605 171.9267 -68.3878 51.4057 60.3458 -179.9687 -60.1752 -67.011 52.6745 172.468 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 201 228 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= 14196 NPrTT= 72140 LenC2= 12306 LenP2D= 38316. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 5.95D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00182 0.00462 0.00538 0.00596 0.00724 0.00788 0.01056 0.01543 0.01690 0.01707 0.01728 0.01863 0.01939 0.01947 0.01967 0.02079 0.02085 0.02096 0.02163 0.02223 0.02270 0.02317 0.03499 0.04029 0.04939 0.05043 0.05186 0.05492 0.05621 0.05652 0.05712 0.05850 0.05866 0.05936 0.06245 0.06919 0.11609 0.11743 0.13743 0.13768 0.15425 0.15881 0.15929 0.15975 0.15994 0.16000 0.16000 0.16001 0.16004 0.16007 0.16032 0.17920 0.20036 0.21502 0.21718 0.21997 0.22576 0.23195 0.23441 0.23532 0.24546 0.24634 0.24895 0.24996 0.25171 0.25696 0.26023 0.27015 0.29998 0.30101 0.30336 0.30445 0.31036 0.31229 0.31343 0.33050 0.33086 0.33188 0.33207 0.33529 0.33590 0.33760 0.33894 0.33957 0.34043 0.34069 0.34612 0.34655 0.34741 0.34828 0.35863 0.36292 0.36502 0.38492 0.38959 0.39251 0.40743 0.41291 0.41621 0.45924 0.48433 0.48569 0.49645 0.50656 0.54003 0.58529 0.94339 1.01543 RFO step: Lambda=-3.92415865D-08. 1 2 3 0.00154078 0.00000160 0.00000000 0.00000110 0.00000019 0.00000019 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 R39 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 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 3.44306 2.62562 2.83553 2.62466 2.83222 2.35602 2.35592 2.62409 2.53142 2.87045 2.92567 2.91283 2.09338 2.63960 2.72215 2.71002 2.74713 2.70494 2.70301 2.07562 2.63942 2.06746 2.63837 2.06747 2.70394 2.06983 2.06976 2.89116 2.08679 2.08159 2.89263 2.08103 2.08582 2.09002 2.08491 2.08303 2.08975 2.08380 2.08573 2.03571 2.03299 2.04908 2.01111 1.96828 1.87868 1.91698 1.82197 1.85361 2.19943 2.05416 2.02907 2.09610 2.06375 2.12328 2.03351 2.17464 2.07503 2.13897 2.06199 2.08222 2.19245 2.02787 2.06287 2.17620 1.89967 2.20527 2.17637 1.89696 2.20975 2.10160 2.07831 2.10326 2.10378 2.04674 2.13266 2.10673 2.08996 2.08649 2.09700 2.09740 2.08878 1.93330 1.89048 1.80190 1.94728 1.95917 1.92547 1.93239 1.80417 1.88883 1.96131 1.94708 1.92383 1.90975 1.93670 1.93620 1.89084 1.89078 1.89843 1.91204 1.93447 1.93740 1.88759 1.88763 1.90343 -0.04504 -3.12164 -1.50520 0.63573 2.67744 -0.08453 3.07184 1.51558 -2.66369 -0.62343 0.00507 -3.13814 -0.00171 -3.14044 -0.90587 2.27165 1.31421 -1.79146 -2.93018 0.24733 -0.88682 2.32113 -3.13256 0.07539 1.16959 -1.90565 2.67619 -0.45027 -1.33798 1.81874 0.62259 -2.50387 0.05331 -3.09997 -3.12374 0.00615 3.10536 -0.03915 -0.00384 3.13484 3.12697 -0.01669 -0.00314 3.13638 -0.00276 3.14047 3.14079 0.00083 -3.13968 -0.00301 -0.00020 3.13646 -3.14068 0.00183 -0.00065 -3.14133 -0.00062 3.13914 -3.13721 0.00255 -0.00016 -3.14032 3.14047 0.00032 0.00081 3.14097 -3.13895 0.00121 -3.06240 -0.97685 1.13561 1.11321 -3.08443 -0.97196 -1.05831 1.02724 3.13970 3.06161 -1.13997 0.97813 1.05397 3.13558 -1.02950 -1.11686 0.96475 3.08285 -0.00001 -0.00004 -0.00001 -0.00004 0.00001 0.00003 0.00003 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00002 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 0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 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0.00000 -0.00001 -0.00008 -0.00003 -0.00002 0.00005 0.00004 0.00003 0.00017 -0.00007 -0.00009 -0.00002 0.00000 0.00000 0.00001 -0.00006 0.00001 -0.00002 0.00007 -0.00002 -0.00010 0.00001 0.00003 -0.00001 0.00000 0.00008 0.00008 0.00017 0.00015 0.00014 0.00015 -0.00002 -0.00020 -0.00164 -0.00162 -0.00169 -0.00001 0.00007 -0.00015 0.00031 0.00039 0.00042 0.00029 0.00032 0.00032 0.00035 0.00116 0.00125 0.00120 0.00129 0.00125 0.00134 -0.00062 -0.00080 -0.00063 -0.00081 -0.00068 -0.00086 0.00013 -0.00011 0.00010 -0.00013 0.00020 -0.00027 0.00023 -0.00024 -0.00024 -0.00018 -0.00001 0.00005 0.00009 0.00001 0.00003 -0.00005 0.00000 -0.00005 0.00006 0.00001 -0.00006 -0.00005 0.00001 0.00003 -0.00004 -0.00005 0.00002 0.00000 0.00001 -0.00002 -0.00001 -0.00003 0.00000 0.00003 0.00002 0.00004 0.00086 0.00081 0.00076 0.00092 0.00087 0.00082 0.00081 0.00076 0.00071 0.00046 0.00038 0.00051 0.00045 0.00038 0.00050 0.00046 0.00038 0.00051 3.44299 2.62550 2.83555 2.62457 2.83229 2.35607 2.35596 2.62407 2.53146 2.87043 2.92571 2.91283 2.09339 2.63964 2.72208 2.71000 2.74714 2.70495 2.70302 2.07562 2.63941 2.06746 2.63836 2.06747 2.70396 2.06983 2.06975 2.89116 2.08679 2.08159 2.89262 2.08103 2.08582 2.09001 2.08492 2.08302 2.08976 2.08378 2.08572 2.03571 2.03293 2.04907 2.01117 1.96828 1.87872 1.91688 1.82198 1.85361 2.19935 2.05422 2.02910 2.09609 2.06377 2.12326 2.03351 2.17465 2.07503 2.13898 2.06199 2.08221 2.19244 2.02784 2.06290 2.17623 1.89971 2.20520 2.17636 1.89694 2.20979 2.10161 2.07830 2.10326 2.10379 2.04673 2.13267 2.10673 2.08996 2.08649 2.09700 2.09741 2.08877 1.93322 1.89046 1.80188 1.94733 1.95921 1.92549 1.93256 1.80410 1.88875 1.96129 1.94708 1.92384 1.90976 1.93664 1.93622 1.89082 1.89085 1.89841 1.91194 1.93448 1.93742 1.88758 1.88763 1.90351 -0.04496 -3.12147 -1.50505 0.63587 2.67760 -0.08455 3.07164 1.51394 -2.66530 -0.62512 0.00506 -3.13807 -0.00186 -3.14013 -0.90547 2.27207 1.31451 -1.79114 -2.92986 0.24768 -0.88565 2.32239 -3.13136 0.07668 1.17084 -1.90431 2.67557 -0.45107 -1.33861 1.81793 0.62191 -2.50473 0.05344 -3.10008 -3.12364 0.00602 3.10556 -0.03942 -0.00361 3.13460 3.12673 -0.01687 -0.00315 3.13644 -0.00267 3.14048 3.14082 0.00078 -3.13968 -0.00307 -0.00014 3.13647 -3.14074 0.00178 -0.00064 -3.14130 -0.00066 3.13909 -3.13719 0.00255 -0.00015 -3.14033 3.14047 0.00029 0.00082 3.14100 -3.13893 0.00126 -3.06154 -0.97604 1.13637 1.11413 -3.08356 -0.97114 -1.05750 1.02800 3.14041 3.06206 -1.13959 0.97864 1.05443 3.13596 -1.02900 -1.11640 0.96513 3.08336 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000009 0.006668 0.001541 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.850223e-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 R39 1 2 2 3 3 4 5 6 6 7 7 7 7 8 8 9 10 10 11 12 15 15 16 16 17 17 18 19 19 19 20 20 20 21 21 21 22 22 22 9 13 19 14 20 13 14 11 12 8 13 14 23 9 12 10 11 15 16 24 17 25 18 26 18 27 28 21 29 30 22 31 32 33 34 35 36 37 38 1.822 1.3894 1.5005 1.3889 1.4987 1.2468 1.2467 1.3886 1.3396 1.519 1.5482 1.5414 1.1078 1.3968 1.4405 1.4341 1.4537 1.4314 1.4304 1.0984 1.3967 1.0941 1.3962 1.0941 1.4309 1.0953 1.0953 1.5299 1.1043 1.1015 1.5307 1.1012 1.1038 1.106 1.1033 1.1023 1.1058 1.1027 1.1037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 14 11 8 8 8 13 13 14 7 7 9 1 1 8 9 9 11 6 6 10 6 6 8 2 2 4 3 3 5 10 10 17 11 11 18 15 15 18 16 16 17 2 2 2 21 21 29 3 3 3 22 22 31 19 19 19 33 33 34 20 20 20 36 36 37 2 3 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 19 20 12 13 14 23 14 23 23 9 12 12 8 10 10 11 15 15 10 16 16 8 24 24 4 7 7 5 7 7 17 25 25 18 26 26 18 27 27 17 28 28 21 29 30 29 30 30 22 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 116.6376 116.4816 117.4034 115.228 112.7741 107.6404 109.8351 104.3914 106.2041 126.0183 117.695 116.2572 120.0974 118.2444 121.6549 116.5117 124.5979 118.8902 122.5538 118.1435 119.3026 125.6179 116.1883 118.1936 124.6872 108.843 126.3528 124.6968 108.6877 126.6094 120.4129 119.0784 120.5081 120.5379 117.2698 122.1923 120.7069 119.7457 119.5473 120.1494 120.1724 119.6781 110.7701 108.3168 103.2412 111.5708 112.2524 110.3211 110.7177 103.3715 108.2222 112.3748 111.5593 110.2275 109.4205 110.9645 110.9363 108.337 108.3339 108.772 109.5519 110.8369 111.0047 108.1511 108.1531 109.0584 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 13 13 13 20 20 14 14 14 12 12 11 11 13 13 14 14 23 23 8 8 14 14 23 23 8 8 13 13 23 23 7 7 12 12 7 7 9 9 1 1 8 8 9 9 15 15 9 9 11 11 6 6 10 10 10 10 25 25 11 11 26 26 15 15 27 27 2 2 2 29 29 29 30 30 30 3 3 3 31 31 31 32 32 2 2 2 2 2 3 3 3 3 3 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 13 13 19 19 19 14 14 20 20 20 11 11 12 12 8 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 14 9 9 9 9 12 12 12 12 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 4 7 21 29 30 5 7 22 31 32 10 16 8 24 9 12 9 12 9 12 2 4 2 4 2 4 3 5 3 5 3 5 1 10 1 10 6 24 6 24 11 15 11 15 6 16 6 16 17 25 17 25 18 26 18 26 18 27 18 27 17 28 17 28 16 28 16 28 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 -2.5806 -178.8568 -86.2416 36.4247 153.4062 -4.843 176.0033 86.8361 -152.618 -35.7201 0.2905 -179.8023 -0.0979 -179.9338 -51.9023 130.156 75.2989 -102.6429 -167.8872 14.171 -50.8109 132.9912 -179.4826 4.3194 67.0124 -109.1856 153.3347 -25.7986 -76.6604 104.2063 35.6718 -143.4614 3.0547 -177.6154 -178.9774 0.3525 177.924 -2.2431 -0.2197 179.6132 179.1622 -0.9565 -0.1797 179.7016 -0.1579 179.9359 179.9537 0.0475 -179.8902 -0.1727 -0.0115 179.706 -179.9475 0.1047 -0.0371 -179.985 -0.0354 179.8595 -179.7489 0.1461 -0.0094 -179.9271 179.9358 0.0181 0.0466 179.9646 -179.8486 0.0694 -175.4627 -55.9697 65.0656 63.7824 -176.7246 -55.6893 -60.6367 58.8564 179.8917 175.4173 -65.3152 56.043 60.3881 179.6556 -58.9862 -63.9914 55.2761 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 305.6284999999998 AuxInfo=1/0/N:21,22,19,20,17,18,15,16,12,10,8,11,7,9,13,14,1,6,4,5,2,3/E:(1,2)(3,4)(15,16)(19,20)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,18.2,19.1,20.1/rA:38ClOOO1O1N2CC3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s8;s9;s6s10;s6s8;s2s4s7;s3s5s7;s10;s11;s15;s16s17;s2;s3;s19;s20;s7;s12;s15;s16;s17;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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5.085148 5.630903 6.861010 7.483765 5.986983 4.476875 2.568231 7.742411 8.796566 8.985940 9.464627 6.775984 1.103770 7.339565 2.191596 4.413480 5.983487 7.585563 9.374513 9.733697 10.499910 6.437837 7.640095 1.808742 0.000000 4.959882 3.446418 7.151320 4.192819 7.225631 7.569013 5.587892 5.858134 5.682612 6.532154 7.423351 6.854385 4.207500 6.628649 6.894332 8.475750 7.998205 8.731276 2.165444 8.310237 1.105989 9.598503 6.042241 7.280242 6.522896 9.229104 8.478290 9.664435 2.550102 2.538273 8.428494 8.202218 0.000000 3.777987 2.729057 6.657397 4.067432 6.360406 5.982384 4.675778 4.535598 4.195134 4.860838 5.719073 5.442357 3.635423 5.865843 5.223099 6.710546 6.275688 6.953051 2.183071 7.923175 1.103284 9.037025 5.214696 6.023018 4.980740 7.478704 6.812095 7.882073 3.108150 2.549204 8.258629 7.824199 1.791152 0.000000 3.329742 2.800351 5.873774 2.935132 5.627959 6.664769 4.375630 4.664845 4.356649 5.364230 6.439177 5.883206 3.058505 5.198490 5.730016 7.591943 6.981385 7.826498 2.181966 6.938242 1.102292 8.217776 5.076735 6.422082 5.257498 8.437095 7.485143 8.831303 2.520041 3.111030 7.186452 6.695358 1.790314 1.793042 0.000000 7.461140 7.693428 3.445741 6.281240 4.152546 7.968196 5.596465 6.519284 7.299219 8.336671 8.597643 6.954040 6.438258 4.208105 9.342743 9.791682 10.417701 10.626458 8.781809 2.167709 9.557648 1.105847 5.592823 6.664179 9.395265 10.143830 11.238340 11.576171 8.463771 9.487272 2.540985 2.553625 10.456667 9.974545 9.041874 0.000000 6.209788 6.707918 2.799736 5.661837 2.859193 6.286116 4.399610 5.038688 5.791337 6.705177 6.883969 5.371257 5.531316 3.061960 7.737065 8.035832 8.743951 8.881963 7.967562 2.181709 8.670839 1.102701 4.478655 5.182243 7.895501 8.379575 9.594729 9.814534 7.864812 8.643916 3.111860 2.516503 9.663531 8.917437 8.203682 1.788464 0.000000 7.187487 6.771922 2.729062 5.806671 4.010625 6.889405 4.703026 5.641128 6.679258 7.700364 7.742515 5.828078 5.693549 3.641035 8.888156 8.956032 9.925276 9.959546 7.952461 2.184594 8.920224 1.103719 4.394121 5.323629 9.101207 9.186582 10.852822 10.907278 7.715191 8.498686 2.553224 3.108890 9.841666 9.277320 8.595301 1.789310 1.796933 0.000000 0.3433561 0.1847949 0.1468736 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= 251 251 251 251 252 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 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= 72140 LenC2= 12228 LenP2D= 37998. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 6.00D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 250 250 250 251 251 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1433.23410897623 -1433.16011714869 0.073991827546 -1433.50951497850 -0.349397829812 -1433.55258001664 -0.043065038137 -1433.66734782671 -0.114767810071 -1433.67406412739 -0.006716300680 -1433.67516222793 -0.001098100538 -1433.67537628938 -0.000214061451 -1433.67539291056 -0.000016621183 -1433.67531230833 0.000080602232 -1433.67531164627 0.000000662058 -1433.67531306924 -0.000001422973 -1433.67531334343 -0.000000274184 -1433.67531343954 -0.000000096111 -1433.67531344294 -0.000000003398 -1433.67531344303 -0.000000000093 -1433.67531344311 -0.000000000077 -1433.67531344310 0.000000000005 -1433.67531344 18 1.429007209117e+03 -7.318514001104e+03 2.480143187429e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753621. IVT= 224546 IEndB= 224546 NGot= 939524096 MDV= 363660136 LenX= 363660136 LenY= 363592095 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.58679754e-01 3.15587653e-01 1.50078085e-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 35 36 37 38 17 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012456732 -0.002176603 -0.050552561 0.003089457 -0.002856651 0.020422393 -0.010218351 0.015569910 0.008673043 -0.018163980 0.012105112 -0.064785777 0.039201719 -0.047629195 -0.031536772 0.017239759 0.002169908 0.005687317 0.000024217 -0.007297832 0.013279915 0.002254595 0.000702521 0.018803697 0.023032010 0.003427081 0.020620226 -0.000602123 -0.000986761 -0.007228960 0.001277521 0.001125235 0.016316533 -0.008140413 -0.001098742 -0.006314553 0.003836537 -0.013358852 0.055825834 -0.030688900 0.034145074 0.031705287 -0.015872620 -0.001810630 -0.004047207 -0.010376763 -0.000226894 0.015452251 0.015950654 0.001547009 -0.001851780 0.013143944 0.000677101 -0.013507054 -0.007071480 0.001623730 0.007431501 -0.009556922 0.003918013 -0.002991168 0.006586301 0.006517670 -0.007454411 0.005302536 -0.010388901 0.002988397 0.004449824 0.002861821 -0.017501826 -0.000345115 -0.000213106 -0.001265755 -0.001183789 -0.000134238 -0.001260481 -0.000780004 0.000045009 0.001902254 0.001027168 -0.000124355 -0.003773475 0.003374732 0.000402832 0.000889910 -0.000715086 0.002740962 -0.000359785 -0.002352732 0.005342192 -0.004978948 -0.000137309 -0.007103077 -0.003659052 -0.001563288 -0.002482618 -0.000187304 -0.003570666 0.004712509 0.000324516 0.001498426 -0.000164842 0.004935327 -0.001218639 -0.001196919 -0.001673174 -0.004311692 -0.003316637 -0.002369399 0.000964283 0.000360767 -0.001819832 -0.002927078 0.002572394 0.003860876 0.064785777 0.014563973 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1433.70305581244 -1433.70323826923 -0.000182456793 -1433.70323771906 0.000000550174 -1433.70335022016 -0.000112501101 -1433.70333969071 0.000010529454 -1433.70335121244 -0.000011521732 -1433.70335153597 -0.000000323536 -1433.70335157918 -0.000000043209 -1433.70335157968 -0.000000000494 -1433.70335157997 -0.000000000293 -1433.70335157997 0.000000000000 -1433.70335158000 -0.000000000034 -1433.70335158 12 1.427792800789e+03 -7.252329649092e+03 2.447735827842e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=584753621. IVT= 224546 IEndB= 224546 NGot= 939524096 MDV= 363660136 LenX= 363660136 LenY= 363592095 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= 33930 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 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 V V -100.716851 -18.813315 -18.810420 -18.770189 -18.767822 -14.009054 -10.043941 -10.038780 -9.987664 -9.962011 -9.958619 -9.956746 -9.955943 -9.951452 -9.949003 -9.942549 -9.922879 -9.922422 -9.922020 -9.917130 -9.895882 -9.895855 -9.195875 -7.021495 -7.008117 -7.007454 -1.019026 -1.012107 -0.941102 -0.938073 -0.882130 -0.813281 -0.784854 -0.759141 -0.718320 -0.706491 -0.701258 -0.688376 -0.669851 -0.607161 -0.598191 -0.590665 -0.572327 -0.546679 -0.520079 -0.501578 -0.494825 -0.482320 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 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 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 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 0.74384 1.22399 0.97515 1.00909 1.09266 0.93507 1.79783 1.80054 1.78886 0.22728 0.22746 0.22835 0.86458 0.89496 0.74660 0.84378 0.92217 0.69757 1.13241 0.85926 0.95167 0.90115 1.21335 0.98180 1.21789 0.41507 0.15633 0.42590 1.13242 0.85926 0.95259 0.89831 1.07422 1.13644 1.20188 0.24593 0.34078 0.41435 1.13254 0.85912 0.97861 0.85004 1.04242 1.29966 1.03390 0.26108 0.43464 0.31448 1.13254 0.85913 0.97870 0.85210 1.18051 1.15643 1.03773 0.38917 0.35457 0.26634 1.15978 0.83025 0.88866 0.76988 0.99573 0.85429 1.06759 -0.02676 0.26934 0.19937 1.17421 0.81385 0.71459 0.76554 0.87459 0.85477 0.94257 0.04751 0.09790 0.17174 1.17433 0.81390 0.74988 0.37059 0.88862 0.81365 0.89790 -0.19834 0.14393 -0.33169 1.17449 0.81360 0.73560 0.85548 0.90614 0.81500 0.80794 0.03496 0.23076 0.05508 1.17432 0.81380 0.75450 0.38873 0.90042 0.80630 0.91197 -0.21953 0.16844 -0.15356 1.17439 0.81380 0.76461 0.42248 0.93044 0.79104 0.85516 -0.02442 0.21125 0.15899 1.17441 0.81399 0.76724 0.53367 0.88671 0.77494 0.92492 0.23446 0.22172 0.22397 1.17464 0.81388 0.80296 0.25265 0.82213 0.84198 0.76594 0.10116 0.04706 0.13621 1.17463 0.81391 0.80057 0.25795 0.78379 0.84607 0.80377 0.06410 0.09820 0.09994 1.17437 0.81402 0.75232 0.55200 0.92810 0.77397 0.91408 0.06739 0.23120 0.16006 1.17440 0.81400 0.75700 0.54107 0.91093 0.76682 0.93065 0.08198 0.21180 0.10416 1.17442 0.81412 0.75598 0.53975 0.92516 0.76509 0.91217 0.02023 0.22615 0.10494 1.17442 0.81413 0.75642 0.54568 0.94580 0.76197 0.89393 0.13742 0.21327 -0.01561 1.17445 0.81418 0.75185 0.60937 0.91673 0.71419 0.93985 0.14577 0.06570 0.13048 1.17445 0.81419 0.75211 0.60595 0.87791 0.76161 0.93247 0.14573 0.04231 0.15209 1.17422 0.81440 0.72797 0.67596 0.92304 0.91358 0.88380 0.20415 0.19303 0.15091 1.17423 0.81441 0.72777 0.67555 0.92911 0.86835 0.92205 0.22080 0.12575 0.20560 0.50234 0.23143 0.51634 0.23222 0.51183 0.23165 0.51125 0.22322 0.51515 0.25176 0.51497 0.24955 0.51030 0.25334 0.51570 0.25885 0.51567 0.25523 0.51037 0.25147 0.50675 0.27719 0.50823 0.26067 0.50809 0.23989 0.50674 0.27406 0.50824 0.23923 0.50872 0.26530 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 Cl O O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.019783 -0.254836 -0.256183 -0.206491 -0.207204 -0.008134 -0.457286 0.677234 -0.429048 0.454602 -0.097737 -0.556029 0.241389 0.257074 -0.367504 -0.292817 -0.238000 -0.227442 -0.262579 -0.258825 -0.661063 -0.663613 0.266230 0.251439 0.256521 0.265538 0.233090 0.235480 0.236365 0.225456 0.229102 0.238162 0.216054 0.231104 0.252021 0.219191 0.252537 0.225984 0.00000 -7.02455973e-02 5.21326978e-01 2.73334219e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1785 1.3251 0.6947 1.5068 -119.0403 -119.7770 -135.3645 7.2847 -11.3394 -3.4171 5.6870 4.9503 -10.6372 7.2847 -11.3394 -3.4171 23.3093 4.8043 -20.1630 -95.2874 -23.4986 -22.7519 -19.9642 6.0680 8.5927 -10.5337 -5262.9370 -2858.7701 -1130.3628 -181.0073 97.7245 -367.6123 190.9348 137.2307 154.9800 -1376.3132 -1174.8682 -726.7413 46.7431 42.4915 -110.6349 0 -1433.7033516 4.409E-9 1.186E-5 4.2281291,3.6804024,-7.9085315,5.4159612,-8.4305636,-2.540505 C01 [X(C16H16Cl1N1O4)] -0.0702456 0.521327 0.2733342 @ 0.000003983 0.000008664 0.000018478 0.000009364 -0.000027082 -0.000017071 0.000025890 0.000042471 -0.000019217 -0.000022272 0.000004983 -0.000014852 0.000005523 -0.000022448 -0.000020683 0.000017091 0.000003766 0.000000207 0.000014358 -0.000001725 0.000002790 0.000007311 -0.000005344 0.000041288 0.000005521 0.000001498 -0.000028189 -0.000007128 -0.000003190 0.000000377 -0.000009363 0.000006628 0.000009317 -0.000026965 -0.000012062 -0.000023423 0.000002015 0.000023257 0.000011492 -0.000029016 -0.000003294 0.000035989 0.000002397 0.000001341 0.000001518 0.000006923 0.000002854 -0.000005938 -0.000005459 0.000000112 -0.000003810 0.000000211 -0.000004706 0.000006305 -0.000011227 0.000013071 -0.000002123 0.000004023 -0.000020144 0.000002762 -0.000002738 -0.000008990 -0.000016548 0.000016027 0.000002351 0.000008060 0.000000006 0.000002274 0.000005959 0.000002012 0.000010307 0.000005640 -0.000002009 -0.000002183 -0.000001711 -0.000001788 0.000000641 0.000001501 0.000000557 -0.000003021 -0.000000701 -0.000000074 0.000001155 0.000000036 0.000000187 -0.000008598 -0.000001274 -0.000001192 -0.000002989 -0.000002775 0.000002071 0.000000810 0.000008757 -0.000001791 0.000004671 0.000002051 0.000006600 0.000001048 0.000000821 0.000004954 -0.000004789 -0.000003056 -0.000000245 -0.000001166 -0.000001526 -0.000003545 -0.000001789 -0.000003867 -0.000006195 0.000002405 0.000003144 -0.000006016 -0.000000785 0.000000270 305.6284999999998 AuxInfo=1/0/N:21,22,19,20,17,18,15,16,12,10,8,11,7,9,13,14,1,6,4,5,2,3/E:(1,2)(3,4)(15,16)(19,20)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,18.2,19.1,20.1/rA:38ClOOO1O1N2CC3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s8;s9;s6s10;s6s8;s2s4s7;s3s5s7;s10;s11;s15;s16s17;s2;s3;s19;s20;s7;s12;s15;s16;s17;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000258891 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C16H16ClNO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 305.6284999999998 0 1 AuxInfo=1/0/N:21,22,19,20,17,18,15,16,12,10,8,11,7,9,13,14,1,6,4,5,2,3/E:(1,2)(3,4)(15,16)(19,20)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,18.2,19.1,20.1/rA:38ClOOO1O1N2CC3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s8;s9;s6s10;s6s8;s2s4s7;s3s5s7;s10;s11;s15;s16s17;s2;s3;s19;s20;s7;s12;s15;s16;s17;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19491.inp" -scrdir="/scratch/" chk=000258891-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 000258891 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 35 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000187 0.000041 0.106463 0.027937 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.610477e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1943.0975842523 260 604 260 84 84 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 0 305.6284999999998 AuxInfo=1/0/N:21,22,19,20,17,18,15,16,12,10,8,11,7,9,13,14,1,6,4,5,2,3/E:(1,2)(3,4)(15,16)(19,20)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,18.2,19.1,20.1/rA:38ClOOO1O1N2CC3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s8;s9;s6s10;s6s8;s2s4s7;s3s5s7;s10;s11;s15;s16s17;s2;s3;s19;s20;s7;s12;s15;s16;s17;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.614841 0.000000 4.847884 4.261527 0.000000 3.496857 2.335919 3.090601 0.000000 3.365720 4.622595 2.335518 3.615898 0.000000 4.665135 4.783302 5.680695 6.081938 4.869950 0.000000 3.223390 2.391007 2.382626 2.497920 2.494433 3.806181 0.000000 2.797001 2.885564 3.689664 3.659255 2.948334 2.473266 1.518978 0.000000 1.821987 3.425843 4.648161 4.083113 3.296572 2.843307 2.598796 1.396818 0.000000 2.801647 4.568715 5.933260 5.494389 4.417922 2.492784 3.905674 2.471883 1.434081 0.000000 4.137412 5.111479 6.323764 6.326593 5.066479 1.388608 4.330070 2.818270 2.455827 1.453722 0.000000 4.112818 3.759769 4.416169 4.897886 3.915177 1.339570 2.533026 1.440498 2.409659 2.787622 2.331296 0.000000 3.144834 1.389419 3.045767 1.246752 3.425653 4.923905 1.548199 2.590152 3.207303 4.579609 5.255547 3.742363 0.000000 3.591109 3.740968 1.388907 2.846840 1.246702 4.675074 1.541405 2.548705 3.332804 4.610003 5.122627 3.492461 2.528306 0.000000 3.138313 5.569535 7.078979 6.360311 5.324926 3.773682 5.134329 3.805747 2.537049 1.431393 2.484521 4.216220 5.600335 5.710052 0.000000 5.290035 6.423626 7.708857 7.723987 6.353555 2.418249 5.759014 4.248600 3.769626 2.488903 1.430371 3.631317 6.658344 6.506311 2.845337 0.000000 4.533075 6.762105 8.303067 7.720875 6.531252 4.229479 6.350177 4.924826 3.795649 2.454359 2.841615 5.016580 6.901016 6.943911 1.396722 2.450182 0.000000 5.450007 7.136165 8.584178 8.326191 6.981989 3.701444 6.617933 5.107715 4.283639 2.852002 2.454517 4.785190 7.361895 7.291344 2.457495 1.396165 1.430865 0.000000 4.391049 1.500499 5.364580 2.790145 5.828709 6.139423 3.800038 4.321799 4.619544 5.682176 6.338858 5.210747 2.459964 4.986391 6.466534 7.564455 7.643841 8.137769 0.000000 5.754597 5.666906 1.498747 4.125094 2.786682 6.864726 3.787839 4.965476 5.763181 6.999029 7.440623 5.681921 4.370596 2.455960 8.035636 8.774625 9.249556 9.584853 6.664751 0.000000 3.959537 2.494067 6.236142 3.387536 6.198029 6.531736 4.543031 4.759838 4.595306 5.503059 6.400911 5.792709 3.234707 5.616664 5.961916 7.512084 7.121128 7.826526 1.529934 7.439291 0.000000 6.633379 6.699664 2.492491 5.473171 3.337513 6.927414 4.556593 5.475920 6.336549 7.387682 7.605405 5.878470 5.491190 3.236090 8.465326 8.831489 9.546532 9.715472 7.853970 1.530714 8.667965 0.000000 4.292563 2.634703 2.420383 3.071543 3.251564 3.886462 1.107768 2.134077 3.447389 4.598159 4.716808 2.549842 2.115798 2.134497 5.929275 6.105285 7.045767 7.124787 4.032374 3.899763 5.059568 4.511927 0.000000 4.980558 3.973365 4.203110 5.088885 4.244854 2.073535 2.692280 2.185518 3.402140 3.885964 3.315083 1.098372 3.947948 3.600805 5.314075 4.490470 6.078778 5.739062 5.426112 5.484211 6.257804 5.570703 2.245043 0.000000 2.681943 5.605784 7.130511 6.115682 5.295010 4.667335 5.297902 4.175155 2.786446 2.183581 3.474599 4.884745 5.541674 5.759842 1.094053 3.939383 2.167783 3.452329 6.344107 8.006165 5.645081 8.574405 6.218418 5.972107 0.000000 6.250792 7.009949 8.173640 8.420904 6.995963 2.598875 6.301955 4.843300 4.617383 3.464758 2.162627 3.933090 7.295856 7.069208 3.938956 1.094060 3.457868 2.184907 8.189252 9.248068 8.274468 9.175294 6.478478 4.587063 5.032973 0.000000 5.127672 7.597001 9.194348 8.463909 7.322528 5.324503 7.283551 5.909150 4.691874 3.446311 3.936860 6.092030 7.731645 7.817186 2.160694 3.436149 1.095308 2.189250 8.362184 10.081764 7.677007 10.411028 8.037575 7.162256 2.495583 4.360738 0.000000 6.508835 8.174833 9.636422 9.417134 8.019443 4.581296 7.690010 6.175069 5.378882 3.947163 3.448858 5.754991 8.444432 8.353742 3.442365 2.164723 2.190638 1.095268 9.143109 10.617066 8.799885 10.681552 8.158076 6.650914 4.348395 2.529612 2.513305 0.000000 4.890802 2.124244 5.136918 2.462991 5.906104 6.907452 4.052213 4.894222 5.296749 6.490090 7.183090 5.852583 2.578658 5.005255 7.298126 8.470672 8.539139 9.070247 1.104282 6.315758 2.191442 7.609553 4.229293 5.956978 7.106972 9.094576 9.253315 10.100888 0.000000 5.247046 2.054761 6.048885 3.768596 6.649043 6.284444 4.410237 4.809430 5.205323 6.119443 6.580874 5.442864 3.273818 5.732826 6.945634 7.724192 8.008847 8.362611 1.101532 7.416433 2.197829 8.521397 4.423072 5.553480 6.943563 8.244253 8.753610 9.315304 1.810436 0.000000 6.475366 5.952863 2.054835 4.282886 3.778689 7.693150 4.391572 5.724959 6.579104 7.877840 8.326982 6.447840 4.702965 3.269354 8.931032 9.692182 10.179838 10.527667 6.781181 1.101233 7.653504 2.199807 4.368995 6.155403 8.866908 10.152373 11.014501 11.573897 6.269410 7.501533 0.000000 5.337158 5.848818 2.121120 4.070364 2.483206 7.105025 4.023975 5.085148 5.630903 6.861010 7.483765 5.986984 4.476875 2.568231 7.742412 8.796566 8.985941 9.464627 6.775985 1.103771 7.339565 2.191596 4.413480 5.983487 7.585563 9.374514 9.733697 10.499911 6.437837 7.640096 1.808742 0.000000 4.959882 3.446418 7.151319 4.192818 7.225632 7.569014 5.587891 5.858134 5.682612 6.532154 7.423352 6.854386 4.207500 6.628649 6.894332 8.475750 7.998205 8.731276 2.165443 8.310236 1.105989 9.598503 6.042241 7.280242 6.522896 9.229105 8.478291 9.664436 2.550102 2.538273 8.428493 8.202218 0.000000 3.777987 2.729058 6.657396 4.067432 6.360406 5.982385 4.675777 4.535598 4.195134 4.860839 5.719074 5.442358 3.635423 5.865844 5.223099 6.710547 6.275689 6.953051 2.183071 7.923175 1.103284 9.037026 5.214697 6.023018 4.980740 7.478705 6.812096 7.882073 3.108150 2.549204 8.258628 7.824199 1.791152 0.000000 3.329743 2.800351 5.873774 2.935132 5.627959 6.664770 4.375630 4.664845 4.356650 5.364230 6.439177 5.883207 3.058505 5.198491 5.730016 7.591944 6.981386 7.826497 2.181966 6.938242 1.102292 8.217777 5.076736 6.422083 5.257498 8.437095 7.485144 8.831303 2.520042 3.111030 7.186452 6.695358 1.790313 1.793042 0.000000 7.461140 7.693428 3.445741 6.281241 4.152545 7.968196 5.596465 6.519284 7.299219 8.336671 8.597643 6.954040 6.438258 4.208105 9.342744 9.791682 10.417701 10.626458 8.781809 2.167710 9.557648 1.105847 5.592823 6.664178 9.395265 10.143830 11.238341 11.576172 8.463771 9.487271 2.540985 2.553625 10.456667 9.974545 9.041874 0.000000 6.209788 6.707918 2.799737 5.661837 2.859193 6.286116 4.399611 5.038688 5.791337 6.705178 6.883969 5.371257 5.531316 3.061960 7.737065 8.035832 8.743952 8.881963 7.967563 2.181709 8.670840 1.102701 4.478655 5.182243 7.895501 8.379575 9.594730 9.814534 7.864812 8.643916 3.111860 2.516503 9.663530 8.917437 8.203682 1.788464 0.000000 7.187486 6.771922 2.729062 5.806671 4.010625 6.889406 4.703027 5.641128 6.679258 7.700364 7.742515 5.828078 5.693549 3.641034 8.888157 8.956032 9.925277 9.959546 7.952461 2.184594 8.920224 1.103718 4.394121 5.323629 9.101207 9.186582 10.852823 10.907279 7.715191 8.498686 2.553224 3.108890 9.841666 9.277320 8.595301 1.789309 1.796933 0.000000 C16H16ClNO4 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 0 305.6284999999998 AuxInfo=1/0/N:21,22,19,20,17,18,15,16,12,10,8,11,7,9,13,14,1,6,4,5,2,3/E:(1,2)(3,4)(15,16)(19,20)(21,22)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,18.2,19.1,20.1/rA:38ClOOO1O1N2CC3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s8;s9;s6s10;s6s8;s2s4s7;s3s5s7;s10;s11;s15;s16s17;s2;s3;s19;s20;s7;s12;s15;s16;s17;s18;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3433561 0.1847949 0.1468736 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= 72140 LenC2= 12228 LenP2D= 37998. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 260 RedAO= T EigKep= 6.00D-04 NBF= 260 NBsUse= 260 1.00D-06 EigRej= -1.00D+00 NBFU= 260 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= 250 250 250 250 251 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1433.26234650311 -1433.05421917404 0.208127329071 -1433.48464618310 -0.430427009059 -1433.54629436329 -0.061648180191 -1433.69386733748 -0.147572974189 -1433.70126238538 -0.007395047898 -1433.70294086870 -0.001678483324 -1433.70334939398 -0.000408525272 -1433.70338116866 -0.000031774688 -1433.70334750585 0.000033662815 -1433.70334458415 0.000002921699 -1433.70334811499 -0.000003530840 -1433.70334806000 0.000000054987 -1433.70334816591 -0.000000105903 -1433.70334816904 -0.000000003134 -1433.70334816927 -0.000000000230 -1433.70334816930 -0.000000000027 -1433.70334816936 -0.000000000060 -1433.70334817 18 1.427792728038e+03 -7.252329383760e+03 2.447735723300e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=584754049. IVT= 224974 IEndB= 224974 NGot= 939524096 MDV= 363659708 LenX= 363659708 LenY= 363591667 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= 33930 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= 939523452 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=584540438. 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= 33930 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= 1.48D-14 1.00D-09 XBig12= 5.74D+02 1.15D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.48D-14 1.00D-09 XBig12= 1.75D+02 2.61D+00. 114 vectors produced by pass 2 Test12= 1.48D-14 1.00D-09 XBig12= 6.94D-01 7.56D-02. 114 vectors produced by pass 3 Test12= 1.48D-14 1.00D-09 XBig12= 4.23D-04 1.55D-03. 87 vectors produced by pass 4 Test12= 1.48D-14 1.00D-09 XBig12= 6.56D-08 2.85D-05. 15 vectors produced by pass 5 Test12= 1.48D-14 1.00D-09 XBig12= 1.27D-11 2.64D-07. 3 vectors produced by pass 6 Test12= 1.48D-14 1.00D-09 XBig12= 2.87D-15 4.60D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 561 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 206.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 277.171 -13.072 167.602 -10.332 -21.157 173.503 503.844 -42.863 259.187 -30.587 -71.400 397.105 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3639.800S 2018-02-21T18:26:19.000+01:00 -100.71686 -18.81331 -18.81042 -18.77019 -18.76782 -14.00906 -10.04394 -10.03877 -9.98767 -9.96201 -9.95862 -9.95675 -9.95594 -9.95146 -9.94902 -9.94255 -9.92288 -9.92242 -9.92202 -9.91713 -9.89588 -9.89586 -9.19588 -7.02150 -7.00812 -7.00746 -1.01902 -1.01210 -0.94110 -0.93807 -0.88213 -0.81328 -0.78486 -0.75914 -0.71832 -0.70649 -0.70126 -0.68838 -0.66985 -0.60716 -0.59819 -0.59067 -0.57233 -0.54668 -0.52008 -0.50158 -0.49483 -0.48232 -0.47122 -0.46209 -0.44540 -0.43174 -0.42300 -0.41856 -0.40988 -0.40845 -0.40094 -0.39735 -0.39325 -0.38564 -0.38161 -0.37772 -0.37563 -0.35779 -0.35461 -0.34554 -0.34068 -0.33166 -0.32814 -0.32605 -0.32303 -0.32035 -0.31508 -0.30038 -0.29806 -0.28004 -0.26485 -0.26370 -0.25906 -0.24715 -0.23641 -0.23343 -0.21801 -0.21561 -0.09735 -0.06486 -0.05856 -0.05207 -0.02824 -0.02378 0.02182 0.04389 0.05508 0.08644 0.09333 0.09848 0.10132 0.10324 0.10638 0.11475 0.12608 0.12822 0.13621 0.13786 0.14669 0.14976 0.15116 0.15434 0.16340 0.16353 0.16804 0.17179 0.18368 0.18964 0.19149 0.19686 0.19865 0.20233 0.21233 0.22011 0.22653 0.23410 0.24097 0.24833 0.25203 0.25439 0.25658 0.26639 0.26876 0.27265 0.27934 0.28797 0.29612 0.29695 0.30100 0.30899 0.31233 0.31679 0.32351 0.32890 0.33690 0.34237 0.34375 0.34943 0.35501 0.36718 0.36856 0.38017 0.38335 0.38755 0.39699 0.40201 0.40962 0.41416 0.41891 0.42557 0.42963 0.44903 0.45268 0.46644 0.47491 0.48142 0.49009 0.50779 0.51708 0.52135 0.53175 0.53571 0.53773 0.54314 0.56103 0.57366 0.59889 0.61238 0.62535 0.63425 0.66560 0.66617 0.67288 0.68727 0.70745 0.72529 0.72817 0.74623 0.75832 0.77346 0.79427 0.80095 0.81382 0.82735 0.83937 0.84744 0.86359 0.86735 0.88469 0.88685 0.91002 0.91890 0.92880 0.94429 0.95165 0.96129 0.97829 0.98107 0.99942 1.00803 1.01578 1.04235 1.05293 1.06914 1.07918 1.08257 1.09050 1.09147 1.11205 1.12334 1.13262 1.14726 1.15404 1.18006 1.21483 1.23059 1.24331 1.27828 1.28234 1.30478 1.34160 1.44991 1.46615 1.50839 1.68314 1.69204 1.74802 1.75385 5.90403 5.91609 5.98862 8.89525 22.26936 22.42440 22.47398 22.47733 22.48292 22.49442 22.55595 22.57111 22.60885 22.61102 22.61467 22.64977 22.66688 22.68246 22.74342 22.77843 31.54789 41.50251 41.51099 41.54363 41.55807 217.80966 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 Cl O O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.019825 -0.254818 -0.256202 -0.206487 -0.207232 -0.008187 -0.457284 0.677042 -0.428993 0.454634 -0.097577 -0.556034 0.241339 0.257187 -0.367540 -0.292796 -0.238026 -0.227449 -0.262581 -0.258788 -0.661033 -0.663610 0.266252 0.251467 0.256534 0.265528 0.233112 0.235477 0.236359 0.225454 0.229089 0.238138 0.216053 0.231084 0.252015 0.219187 0.252532 0.225983 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 Cl O O O O N C C C C C C C C C C C C C C C C -0.019825 -0.254818 -0.256202 -0.206487 -0.207232 -0.008187 -0.191032 0.677042 -0.428993 0.454634 -0.097577 -0.304567 0.241339 0.257187 -0.111006 -0.027268 -0.004915 0.008027 0.199232 0.208439 0.038119 0.034091 0.00000 4.52337748e-02 4.86217025e-01 3.36254899e-01 2.77171334e+02 -1.30722130e+01 1.67601778e+02 -1.03321615e+01 -2.11572789e+01 1.73502889e+02 -5.3021 -3.6494 0.0027 0.0031 0.0031 1.5184 19.1906 27.1040 35.9268 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 18.8767 26.9753 35.8292 40.4854 54.4624 60.6994 78.6453 93.9817 109.8663 120.7486 127.4499 143.8589 187.6227 195.0638 212.6998 217.9117 229.2657 251.7381 277.8445 314.7824 327.1853 341.2845 386.4202 398.9321 426.0420 439.6432 467.2385 510.3403 528.2308 531.0061 566.4855 571.3663 625.2038 645.1791 655.1574 702.5223 722.3910 768.7086 777.6811 789.2218 796.2552 801.2305 811.3549 818.2859 833.6592 886.2718 890.4821 921.2281 932.9922 952.8800 972.2929 999.0886 1003.9534 1015.9797 1020.3241 1038.9045 1093.5190 1096.4829 1106.4734 1125.1505 1144.8485 1156.8360 1158.5282 1161.4931 1194.6274 1221.2524 1255.5612 1262.9396 1276.3689 1277.8579 1299.6890 1339.4828 1354.0074 1355.6509 1368.7967 1376.3976 1391.1390 1393.0008 1415.6980 1453.6515 1458.3280 1458.7887 1460.9627 1462.8169 1476.5639 1481.2391 1485.1966 1549.1291 1590.5233 1621.7574 1643.9324 1656.1012 2993.6732 2994.9692 3009.8040 3030.0196 3034.6714 3088.6191 3090.2984 3096.2454 3096.3657 3105.3652 3121.9744 3122.9551 3136.2960 3150.6430 3166.3272 3175.7268 3.9174 3.0563 4.8494 4.5016 5.2678 3.1079 5.6526 5.2166 6.2781 6.1959 4.3990 5.1811 2.0765 1.3275 2.9806 4.2765 5.9173 3.0155 2.8134 3.5031 4.7986 7.1841 9.8880 4.3138 3.2519 3.4039 5.4626 4.4829 6.6727 6.0879 6.0569 4.8181 7.6234 4.1372 7.2961 3.9324 3.8726 4.6273 1.3357 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