Gaussian 09 GINC-KIMIK2032 CBGUSER 000149507 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 196.11859999999996 0 1 AuxInfo=1/0/N:11,9,10,7,8,12,14,6,13,15,4,5,1,2,3/E:(2,3)(4,5)/CRV:9.3,10.3,13.1,14.1/rA:33O1O1ONNCCCCCCCC3CC3HHHHHHHHHHHHHHHHHH/rB:;;;s3;;s6;s6;s7;s8;s9s10;s6;s1s4s12;s4;s2s5s14;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s4;s14;s14;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15508.inp" -scrdir="/scratch/" chk=000149507.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 000149507 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 3 3 4 4 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 14 14 14 13 15 5 33 13 14 29 15 32 7 8 12 16 9 17 18 10 19 20 11 21 22 11 23 24 25 26 13 27 28 15 30 31 1.228 1.2286 1.4015 0.9721 1.3872 1.4451 1.0158 1.3738 1.0138 1.5348 1.5345 1.5276 1.099 1.5269 1.0975 1.0965 1.527 1.0949 1.0979 1.5255 1.0959 1.097 1.5255 1.097 1.0959 1.0958 1.0971 1.5139 1.0966 1.0971 1.5125 1.0946 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 13 13 14 3 3 15 7 7 7 8 8 12 6 6 6 9 9 17 6 6 6 10 10 19 7 7 7 11 11 21 8 8 8 11 11 23 9 9 9 10 10 25 6 6 6 13 13 27 1 1 4 4 4 4 15 15 30 2 2 5 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 33 14 29 29 15 32 32 8 12 16 12 16 16 9 17 18 17 18 18 10 19 20 19 20 20 11 21 22 21 22 22 11 23 24 23 24 24 10 25 26 25 26 26 13 27 28 27 28 28 4 12 12 15 30 31 30 31 31 5 14 14 100.3011 123.1188 119.5696 117.311 115.7606 117.359 126.7602 110.8548 110.6806 107.9894 110.6804 107.9332 108.5935 111.6593 109.9269 109.9346 109.1329 109.2295 106.8321 111.6723 111.5102 109.7708 108.0206 109.0469 106.6592 111.652 109.6361 109.4137 109.6466 109.4466 106.9288 111.6497 109.428 109.6502 109.4648 109.5941 106.9378 111.5816 109.6814 109.4175 109.6815 109.4231 106.9422 112.272 110.2201 109.6329 107.2495 110.0502 107.2703 125.3065 123.5006 111.1928 109.4963 109.4542 108.3236 111.0078 109.0184 109.4934 125.0375 123.251 111.6608 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 33 33 14 14 29 29 13 13 13 29 29 29 3 3 32 32 8 8 8 12 12 12 16 16 16 7 7 7 12 12 12 16 16 16 7 7 7 8 8 8 16 16 16 6 6 6 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 8 8 8 23 23 23 24 24 24 6 6 27 27 28 28 4 4 30 30 31 31 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 14 5 5 13 13 13 13 14 14 14 14 14 14 15 15 15 15 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 15 15 15 32 1 12 1 12 15 30 31 15 30 31 2 14 2 14 9 17 18 9 17 18 9 17 18 10 19 20 10 19 20 10 19 20 13 27 28 13 27 28 13 27 28 11 21 22 11 21 22 11 21 22 11 23 24 11 23 24 11 23 24 10 25 26 10 25 26 10 25 26 9 25 26 9 25 26 9 25 26 1 4 1 4 1 4 2 5 2 5 2 5 -141.7924 34.4946 0.0026 179.8686 179.7081 -0.4259 89.9982 -31.8981 -151.2244 -89.7136 148.3901 29.0638 0.004 -177.4708 -175.879 6.6462 54.617 -66.654 176.0156 177.8296 56.5585 -60.7718 -63.4259 175.303 57.9727 -54.6117 -175.5709 66.4528 -177.8244 61.2163 -56.7599 63.4654 -57.4938 -175.4701 178.3441 58.8497 -59.0095 -58.3425 -177.8369 64.3039 59.9664 -59.5279 -177.3871 -54.7895 -176.5061 66.5227 66.9411 -54.7754 -171.7467 -176.5958 61.6877 -55.2836 54.7749 -66.5684 176.4331 177.744 56.4008 -60.5977 -66.7096 171.9472 54.9487 54.4688 176.2138 -66.7704 176.1793 -62.0757 54.9401 -66.8243 54.9207 171.9365 -54.455 -176.1999 66.781 66.8669 -54.8779 -171.8971 -176.1457 62.1094 -54.9097 -31.0403 149.0908 90.1747 -89.6942 -153.4507 26.6805 30.0001 -152.4722 150.9593 -31.513 -88.346 89.1817 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 195 198 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 33 33 33 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= 8001 NPrTT= 40272 LenC2= 7140 LenP2D= 23466. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.65D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00175 0.00427 0.00528 0.00546 0.00578 0.00617 0.00684 0.01196 0.01354 0.01517 0.01909 0.01949 0.02141 0.02866 0.03591 0.03726 0.03880 0.03961 0.04147 0.04202 0.04730 0.04828 0.04850 0.04901 0.05519 0.05553 0.05603 0.05895 0.06035 0.06257 0.06477 0.06997 0.08110 0.08142 0.08157 0.08181 0.08191 0.08355 0.08633 0.09391 0.10158 0.12062 0.12105 0.12918 0.13512 0.14319 0.15383 0.15844 0.15971 0.17569 0.18321 0.20756 0.20948 0.22023 0.22426 0.23229 0.24773 0.25641 0.27582 0.27895 0.28186 0.28376 0.29552 0.29598 0.29835 0.29909 0.30360 0.31895 0.33811 0.33925 0.33971 0.34007 0.34012 0.34019 0.34050 0.34076 0.34116 0.34146 0.34148 0.34211 0.34265 0.34359 0.34708 0.37105 0.44191 0.45103 0.46990 0.47712 0.48720 0.51074 0.59823 0.84952 0.90292 RFO step: Lambda=-1.36121950D-07. 1 2 0.00048675 0.00000097 0.00000386 0.00000383 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 2.41740 2.42526 2.71616 1.91101 2.60998 2.78899 1.92912 2.57783 1.95285 2.92764 2.92991 2.93135 2.09693 2.92445 2.10030 2.09520 2.92471 2.09355 2.10099 2.92440 2.09254 2.09685 2.92303 2.09643 2.09192 2.09220 2.09786 2.88159 2.09499 2.09536 2.90600 2.08828 2.07992 1.76480 2.12643 2.08373 2.07237 2.05635 2.02645 2.18720 1.92856 1.93026 1.89455 1.95202 1.88653 1.86957 1.95052 1.90441 1.91755 1.90378 1.92081 1.86465 1.94685 1.92429 1.90169 1.91599 1.90535 1.86782 1.94320 1.91946 1.90463 1.92586 1.90492 1.86390 1.94443 1.90322 1.91911 1.90639 1.92549 1.86324 1.93881 1.92319 1.90587 1.92382 1.90604 1.86447 1.96426 1.90125 1.91957 1.86989 1.93638 1.86904 2.10971 2.13508 2.03836 1.98566 1.89172 1.90226 1.91110 1.86579 1.90619 2.10282 2.17266 2.00748 0.06729 3.04446 -0.06473 3.06796 3.03723 -0.11325 1.33322 -0.79705 -2.86989 -1.76900 2.38392 0.31108 -0.05538 3.10834 -3.01585 0.14787 0.96462 -1.14226 3.10204 3.13563 1.02874 -1.01014 -1.10127 3.07503 1.03615 -0.96544 -3.09893 1.13927 -3.12394 1.02576 -1.01923 1.10534 -1.02815 -3.07314 2.98548 0.91439 -1.12910 -1.14017 3.07193 1.02843 0.92387 -1.14722 3.09247 -0.96762 -3.10782 1.13617 1.13963 -1.00057 -3.03976 -3.10318 1.03981 -0.99938 0.97196 -1.13352 3.11229 3.11022 1.00474 -1.03264 -1.13060 3.04710 1.00972 0.95867 3.09586 -1.14456 3.09519 -1.05080 0.99195 -1.14496 0.99224 3.03500 -0.96225 -3.09908 1.14088 1.14137 -0.99546 -3.03868 -3.09891 1.04744 -0.99578 -0.87092 2.27971 1.21845 -1.91410 -3.03021 0.12042 1.97806 -1.18667 -2.18561 0.93285 -0.12267 2.99579 0.00005 -0.00017 0.00000 -0.00001 -0.00003 -0.00006 0.00000 -0.00004 0.00007 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00003 0.00000 0.00001 -0.00005 0.00000 0.00000 0.00000 -0.00009 0.00008 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00002 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00003 0.00004 -0.00007 0.00001 0.00000 0.00000 -0.00001 -0.00003 -0.00003 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00003 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 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00004 -0.00022 0.00009 -0.00016 0.00002 0.00008 0.00002 0.00028 0.00027 -0.00001 -0.00003 0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 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-0.00002 0.00015 0.00015 0.00011 0.00003 0.00003 -0.00001 0.00026 0.00030 0.00030 0.00020 0.00025 0.00025 0.00031 0.00036 0.00036 -0.00008 -0.00005 -0.00004 -0.00012 -0.00009 -0.00008 -0.00010 -0.00007 -0.00006 -0.00012 -0.00012 -0.00009 -0.00013 -0.00013 -0.00010 -0.00009 -0.00009 -0.00006 -0.00001 -0.00003 -0.00002 -0.00008 -0.00011 -0.00010 -0.00004 -0.00006 -0.00005 0.00010 0.00011 0.00012 0.00008 0.00009 0.00010 0.00010 0.00011 0.00012 -0.00020 0.00026 -0.00023 0.00024 -0.00030 0.00017 -0.00030 -0.00035 -0.00070 -0.00075 -0.00063 -0.00068 2.41743 2.42496 2.71626 1.91093 2.60998 2.78885 1.92913 2.57789 1.95304 2.92764 2.92991 2.93133 2.09695 2.92444 2.10034 2.09521 2.92471 2.09356 2.10102 2.92441 2.09254 2.09686 2.92303 2.09643 2.09193 2.09221 2.09786 2.88148 2.09500 2.09536 2.90614 2.08827 2.07994 1.76478 2.12634 2.08372 2.07235 2.05612 2.02683 2.18707 1.92856 1.93013 1.89454 1.95207 1.88657 1.86962 1.95049 1.90438 1.91758 1.90380 1.92081 1.86465 1.94686 1.92426 1.90168 1.91600 1.90532 1.86786 1.94319 1.91940 1.90465 1.92588 1.90494 1.86391 1.94446 1.90319 1.91909 1.90639 1.92551 1.86324 1.93883 1.92319 1.90587 1.92379 1.90604 1.86448 1.96431 1.90124 1.91963 1.86984 1.93636 1.86902 2.10981 2.13504 2.03829 1.98579 1.89138 1.90227 1.91105 1.86613 1.90611 2.10297 2.17303 2.00695 0.06766 3.04496 -0.06406 3.06817 3.03463 -0.11632 1.33330 -0.79673 -2.86929 -1.76567 2.38749 0.31493 -0.05533 3.10843 -3.01600 0.14776 0.96470 -1.14216 3.10213 3.13568 1.02881 -1.01008 -1.10123 3.07509 1.03620 -0.96542 -3.09892 1.13924 -3.12378 1.02590 -1.01912 1.10537 -1.02813 -3.07314 2.98574 0.91470 -1.12880 -1.13997 3.07218 1.02868 0.92418 -1.14686 3.09283 -0.96770 -3.10787 1.13614 1.13951 -1.00066 -3.03984 -3.10328 1.03973 -0.99945 0.97185 -1.13364 3.11220 3.11009 1.00461 -1.03274 -1.13069 3.04701 1.00967 0.95866 3.09584 -1.14458 3.09510 -1.05091 0.99186 -1.14500 0.99217 3.03494 -0.96215 -3.09898 1.14100 1.14146 -0.99537 -3.03858 -3.09881 1.04755 -0.99566 -0.87112 2.27998 1.21822 -1.91386 -3.03051 0.12059 1.97776 -1.18702 -2.18631 0.93210 -0.12329 2.99512 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000167 0.000020 0.003999 0.000487 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.412158e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 3 4 4 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 14 14 14 13 15 5 33 13 14 29 15 32 7 8 12 16 9 17 18 10 19 20 11 21 22 11 23 24 25 26 13 27 28 15 30 31 1.2792 1.2834 1.4373 1.0113 1.3811 1.4759 1.0208 1.3641 1.0334 1.5492 1.5504 1.5512 1.1096 1.5476 1.1114 1.1087 1.5477 1.1079 1.1118 1.5475 1.1073 1.1096 1.5468 1.1094 1.107 1.1071 1.1101 1.5249 1.1086 1.1088 1.5378 1.1051 1.1006 -DE/DX = 0.0001|-DE/DX = -0.0002|-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 = 0.0001|-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 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 5 13 13 14 3 3 15 7 7 7 8 8 12 6 6 6 9 9 17 6 6 6 10 10 19 7 7 7 11 11 21 8 8 8 11 11 23 9 9 9 10 10 25 6 6 6 13 13 27 1 1 4 4 4 4 15 15 30 2 2 5 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 33 14 29 29 15 32 32 8 12 16 12 16 16 9 17 18 17 18 18 10 19 20 19 20 20 11 21 22 21 22 22 11 23 24 23 24 24 10 25 26 25 26 26 13 27 28 27 28 28 4 12 12 15 30 31 30 31 31 5 14 14 101.1156 121.8354 119.3887 118.7379 117.8203 116.107 125.3171 110.4981 110.596 108.5497 111.8424 108.09 107.1184 111.7564 109.1145 109.8677 109.0786 110.054 106.8366 111.5461 110.2536 108.959 109.7781 109.1685 107.0182 111.3372 109.9772 109.1271 110.3435 109.1436 106.7934 111.4076 109.0465 109.957 109.2282 110.3226 106.7556 111.0855 110.1907 109.1983 110.2265 109.208 106.8261 112.544 108.9338 109.9835 107.1368 110.9466 107.088 120.8775 122.3308 116.7896 113.7701 108.3877 108.9913 109.4977 106.9021 109.2165 120.4825 124.484 115.0201 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 33 33 14 14 29 29 13 13 13 29 29 29 3 3 32 32 8 8 8 12 12 12 16 16 16 7 7 7 12 12 12 16 16 16 7 7 7 8 8 8 16 16 16 6 6 6 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 8 8 8 23 23 23 24 24 24 6 6 27 27 28 28 4 4 30 30 31 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 14 14 14 14 14 5 5 13 13 13 13 14 14 14 14 14 14 15 15 15 15 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 15 15 32 1 12 1 12 15 30 31 15 30 31 2 14 2 14 9 17 18 9 17 18 9 17 18 10 19 20 10 19 20 10 19 20 13 27 28 13 27 28 13 27 28 11 21 22 11 21 22 11 21 22 11 23 24 11 23 24 11 23 24 10 25 26 10 25 26 10 25 26 9 25 26 9 25 26 9 25 26 1 4 1 4 1 4 2 5 2 5 2 3.8552 174.4345 -3.709 175.7813 174.0207 -6.489 76.3877 -45.6676 -164.4326 -101.3563 136.5884 17.8234 -3.173 178.0947 -172.7956 8.4722 55.2689 -65.4468 177.7339 179.6583 58.9426 -57.8767 -63.0978 176.1865 59.3672 -55.3156 -177.5558 65.2752 -178.9884 58.7714 -58.3976 63.3314 -58.9088 -176.0778 171.0555 52.3909 -64.6929 -65.3269 176.0086 58.9248 52.9339 -65.7306 177.1855 -55.4407 -178.065 65.0979 65.2959 -57.3284 -174.1655 -177.7991 59.5765 -57.2605 55.6893 -64.9461 178.3209 178.2026 57.5672 -59.1657 -64.7787 174.5859 57.8529 54.9277 177.38 -65.5786 177.3411 -60.2066 56.8348 -65.6012 56.8511 173.8926 -55.1329 -177.5645 65.3676 65.3958 -57.0358 -174.1037 -177.5543 60.0141 -57.0537 -49.8998 130.6179 69.8122 -109.67 -173.6183 6.8995 113.3345 -67.991 -125.226 53.4486 -7.0283 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 196.11859999999996 AuxInfo=1/0/N:11,9,10,7,8,12,14,6,13,15,4,5,1,2,3/E:(2,3)(4,5)/CRV:9.3,10.3,13.1,14.1/rA:33O1O1ONNCCCCCCCC3CC3HHHHHHHHHHHHHHHHHH/rB:;;;s3;;s6;s6;s7;s8;s9s10;s6;s1s4s12;s4;s2s5s14;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s4;s14;s14;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.024257 0.000000 5.230110 2.700444 0.000000 2.324103 2.758201 4.727989 0.000000 4.179141 2.309709 1.401491 3.581940 0.000000 2.870999 5.279778 7.251892 3.679523 6.433462 0.000000 4.359735 6.478939 8.645062 4.867567 7.852561 1.534801 0.000000 3.163295 4.697797 6.549032 3.961032 5.995332 1.534545 2.527323 0.000000 5.289157 7.473370 9.472383 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3.500129 4.391168 0.000000 2.764777 2.298722 1.437329 3.072930 0.000000 3.014442 6.324766 5.805865 3.659435 4.965449 0.000000 4.431422 7.787077 7.332249 4.940699 6.513458 1.549240 0.000000 3.592497 5.786386 5.204159 3.863817 4.652514 1.550441 2.546814 0.000000 5.421778 8.671982 7.848455 6.190786 7.266858 2.563668 1.547550 2.983775 0.000000 4.756381 6.926741 5.902622 5.367692 5.653467 2.561583 2.980489 1.547688 2.551421 0.000000 5.760531 8.284929 7.410877 6.312687 7.053278 3.000601 2.555879 2.556468 1.547524 1.546801 0.000000 2.459294 5.681062 5.726198 2.476137 4.595822 1.551203 2.548948 2.568991 3.933123 3.944414 4.435986 0.000000 1.279234 4.400192 4.481183 1.381141 3.215461 2.558359 3.912606 3.117855 5.116724 4.534692 5.417124 1.524871 0.000000 2.821479 2.499339 3.782790 1.475869 2.449505 4.938123 6.316891 5.007715 7.489115 6.419793 7.532615 3.864478 2.497230 0.000000 3.257265 1.283391 2.399350 2.524397 1.364128 5.326191 6.820846 5.013190 7.759253 6.225213 7.544962 4.636273 3.249060 1.537792 0.000000 2.667569 6.474814 5.558764 4.012480 4.776347 1.109648 2.173765 2.168783 2.816767 2.808935 3.378981 2.156586 2.715018 5.095679 5.383656 0.000000 5.006961 7.900952 7.774628 5.012947 6.925167 2.182452 1.111431 2.824345 2.180504 3.392154 2.834743 2.771989 4.233695 6.461032 7.037446 3.090274 0.000000 4.577943 8.334583 7.902342 5.248270 6.971258 2.190194 1.108734 3.509778 2.191103 3.987096 3.516681 2.773972 4.146296 6.604031 7.277947 2.504038 1.782810 0.000000 3.080907 4.802804 4.104500 3.373581 3.619522 2.195552 3.511801 1.107858 3.990216 2.187023 3.513925 2.811980 2.771539 4.280125 4.053625 2.500442 3.836361 4.357341 0.000000 4.252428 5.851575 5.723242 3.910023 5.137342 2.181752 2.820982 1.111798 3.390743 2.182068 2.832840 2.790361 3.481881 5.134139 5.227292 3.085729 2.643203 3.831427 1.784497 0.000000 6.407925 9.686408 8.947732 7.078247 8.341734 3.520956 2.189062 3.987671 1.107324 3.514184 2.193733 4.733041 6.038272 8.430429 8.782244 3.826015 2.499273 2.527437 5.037251 4.214620 0.000000 5.303006 8.855811 7.740222 6.470872 7.212617 2.841860 2.179781 3.398249 1.109603 2.832366 2.179971 4.259712 5.260235 7.664070 7.872329 2.642397 3.092930 2.500584 4.227149 4.075477 1.779712 0.000000 4.584685 7.070006 5.654222 5.648402 5.499148 2.836291 3.391749 2.178690 2.831628 1.109383 2.180272 4.266772 4.666068 6.570641 6.289094 2.629793 4.073492 4.219794 2.496646 3.093503 3.843183 2.660964 0.000000 5.431210 6.880097 5.860633 5.819913 5.828946 3.519479 3.985750 2.188678 3.513935 1.106995 2.192582 4.750869 5.184504 6.759087 6.363407 3.816255 4.218833 5.035328 2.519789 2.503879 4.359459 3.842167 1.778836 0.000000 6.631882 9.110299 8.019068 7.335169 7.808968 4.003502 3.516231 3.516964 2.191641 2.191463 1.107142 5.489543 6.408331 8.499032 8.402574 4.200279 3.844530 4.357779 4.354388 3.843178 2.538310 2.499522 2.501795 2.536471 0.000000 6.262818 8.415913 7.854912 6.424127 7.459109 3.415557 2.838359 2.837480 2.181078 2.180571 1.110137 4.631628 5.708912 7.703859 7.773254 4.067169 2.665302 3.846717 3.842095 2.661456 2.502969 3.092846 3.093121 2.503366 1.780373 0.000000 2.816026 6.477248 6.517302 3.105241 5.308079 2.179742 2.716270 3.517203 4.175845 4.735233 5.006729 1.108623 2.133192 4.394723 5.361432 2.513307 3.017756 2.475788 3.836017 3.779615 4.831554 4.400941 4.952849 5.646068 6.021788 5.250855 0.000000 3.354654 5.750816 6.204558 2.555038 5.089174 2.193472 2.832537 2.809599 4.257240 4.241281 4.608349 1.108816 2.182571 4.030780 4.870495 3.083992 2.598935 3.178677 3.149329 2.571905 4.932314 4.822898 4.804778 4.911259 5.710463 4.534382 1.783516 0.000000 3.222370 3.870441 5.101118 1.020845 3.887662 3.845618 4.935357 3.946648 6.237760 5.486738 6.300801 2.615299 2.081700 2.160810 3.157222 4.442586 4.778630 5.301656 3.624717 3.703887 7.040252 6.683093 5.952767 5.878048 7.363001 6.235055 3.284318 2.242061 0.000000 2.652095 3.226382 4.074155 2.104354 2.692122 5.237604 6.601191 5.553016 7.790427 6.921013 8.002381 4.131922 2.697120 1.105068 2.172642 5.207296 6.871332 6.730692 4.856639 5.830694 8.728128 7.839719 6.932828 7.372172 8.949674 8.282328 4.428855 4.500602 2.936861 0.000000 3.873258 2.587657 4.530836 2.108755 3.337784 5.753251 7.041654 5.774407 8.279909 7.229832 8.292349 4.565346 3.373342 1.100644 2.135510 6.037462 7.043146 7.327732 5.097939 5.722950 9.172265 8.549011 7.486069 7.505791 9.290146 8.346134 5.060038 4.503646 2.348542 1.798124 0.000000 1.912821 3.257343 2.107386 2.962875 1.033401 4.312925 5.850097 4.239170 6.594771 5.213144 6.543155 4.019904 2.673704 2.674060 2.135100 3.964757 6.382864 6.218084 3.302797 4.885984 7.667857 6.444613 4.947693 5.561167 7.294636 7.052231 4.629237 4.700086 3.888569 2.669365 3.724313 0.000000 4.626041 2.063323 1.011265 4.568947 1.910240 6.388021 7.904265 5.679648 8.477651 6.447524 7.954312 6.191672 4.936081 3.808516 2.280201 6.280741 8.230364 8.519947 4.575543 6.031177 9.560844 8.470588 6.333450 6.296612 8.591876 8.283688 7.032850 6.518557 5.151210 4.256103 4.338668 2.834509 0.000000 1.0629737 0.2724068 0.2403282 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= 182 182 182 182 182 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 8001 NPrTT= 40272 LenC2= 7227 LenP2D= 23849. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.87D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 184 184 184 184 184 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -725.633481282184 -725.316685354573 0.316795927611 -725.911527218318 -0.594841863745 -725.978641465960 -0.067114247641 -726.051853022454 -0.073211556494 -726.065699001529 -0.013845979075 -726.068231916403 -0.002532914874 -726.068375569726 -0.000143653323 -726.068382896769 -0.000007327043 -726.068488627337 -0.000105730568 -726.068488341284 0.000000286053 -726.068488860678 -0.000000519393 -726.068488916717 -0.000000056039 -726.068488936170 -0.000000019453 -726.068488936655 -0.000000000485 -726.068488936680 -0.000000000025 -726.068488936749 -0.000000000069 -726.068488937 17 7.236100869522e+02 -3.752798684016e+03 1.275434453251e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 939524096 MDV= 788167325 LenX= 788167325 LenY= 788132288 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.90627585e-01 -1.12500257e+00 6.10401156e-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 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.014152439 0.014246892 0.050418090 0.014005510 0.024773245 -0.031282962 -0.018620889 0.014796348 -0.009071715 -0.002146876 -0.009936461 0.007046596 0.014103475 -0.013351943 -0.005342812 -0.000714823 0.000686537 -0.002278642 -0.000098051 -0.001336696 0.002372123 0.000404358 0.004325148 0.001959848 0.003703850 -0.001018615 -0.001656344 0.000373422 0.003268124 -0.001239936 0.003721228 0.003421626 0.001366951 0.005011917 -0.000769444 0.002169837 0.005738440 -0.015124522 -0.052935947 0.005990306 -0.007653471 0.000402026 -0.015453817 -0.016050265 0.024312805 -0.000608070 -0.001076851 0.006751915 -0.001981669 0.001017435 -0.008315983 0.000952027 -0.008442968 0.000618747 -0.006580717 -0.002302217 0.002756076 -0.001290879 0.000201083 -0.008533729 0.007236394 -0.002224520 -0.002856960 0.001559991 -0.001358847 0.007820118 0.000835229 -0.000758864 0.007928188 -0.002182520 0.007491046 -0.000095903 0.006223903 0.004974997 0.001478304 -0.000754664 0.001599318 -0.007961769 0.003862060 -0.008124308 0.000568985 0.000170622 0.000478539 -0.006890403 0.003134471 0.002918894 -0.002655158 -0.000231932 -0.003474987 0.006720328 -0.006264288 -0.005316756 -0.001652687 -0.002056031 -0.009208836 0.002662704 -0.003889537 0.023331338 0.015417305 0.052935947 0.011100260 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -726.109972404930 -726.110045781904 -0.000073376974 -726.110041511922 0.000004269982 -726.110046832939 -0.000005321017 -726.110046846650 -0.000000013710 -726.110046894456 -0.000000047806 -726.110046897305 -0.000000002849 -726.110046897363 -0.000000000058 -726.110046897381 -0.000000000018 -726.110046897 9 7.226215088780e+02 -3.762807436250e+03 1.280503569021e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626280. IVT= 124636 IEndB= 124636 NGot= 939524096 MDV= 788167325 LenX= 788167325 LenY= 788132288 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= 17391 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.804596 -18.755729 -18.744013 -14.068660 -14.055855 -10.022476 -10.005961 -9.964608 -9.920514 -9.908354 -9.895255 -9.892606 -9.891905 -9.889917 -9.889811 -1.007799 -0.967887 -0.931424 -0.867357 -0.790659 -0.761745 -0.713822 -0.679783 -0.668498 -0.631401 -0.577150 -0.555598 -0.548221 -0.533480 -0.497532 -0.492848 -0.484868 -0.453356 -0.443401 -0.424601 -0.414859 -0.393913 -0.388117 -0.386357 -0.380808 -0.368670 -0.364263 -0.353010 -0.351732 -0.332429 -0.332026 -0.323585 -0.315932 -0.299209 -0.294209 -0.290365 -0.274456 -0.263714 -0.259023 -0.253209 -0.228433 -0.217219 -0.191471 -0.049149 -0.034157 0.013019 0.035671 0.074473 0.085671 0.088195 0.099547 0.106111 0.107891 0.114790 0.116686 0.117413 0.129251 0.131870 0.146221 0.148815 0.156083 0.163257 0.163663 0.176120 0.179140 0.182257 0.188203 0.196231 0.202310 0.207159 0.213512 0.220579 0.222850 0.236418 0.241571 0.247393 0.262998 0.275838 0.283497 0.291042 0.305270 0.310932 0.320291 0.327849 0.333509 0.345066 0.358248 0.361207 0.367727 0.376677 0.385281 0.390923 0.402877 0.414652 0.440363 0.450746 0.455290 0.459773 0.470097 0.473341 0.481860 0.493075 0.500079 0.507567 0.518499 0.532007 0.547516 0.577556 0.609661 0.624072 0.631233 0.662254 0.684639 0.699772 0.715212 0.752077 0.760368 0.781574 0.787698 0.799296 0.821216 0.829531 0.853956 0.879898 0.891407 0.915907 0.926295 0.947912 0.958099 0.970188 0.983471 0.997246 0.998834 1.019523 1.048743 1.073163 1.089776 1.096255 1.111553 1.128245 1.142376 1.147200 1.165420 1.177263 1.195821 1.195903 1.232980 1.271536 1.311876 1.382315 1.438229 1.462225 1.492591 1.613947 1.648172 1.716245 22.391602 22.419152 22.505083 22.571191 22.585967 22.604020 22.654362 22.668316 22.679348 22.689369 31.414527 31.467914 41.454886 41.535386 41.556921 29.118674 29.117506 29.118573 22.045600 22.045514 15.957548 15.957069 15.957258 15.955446 15.958887 15.957771 15.957733 15.958353 15.959076 15.957821 2.354988 2.423433 2.699482 2.165142 2.290896 1.327682 1.474130 1.601929 1.399569 1.554212 1.742800 1.663081 1.357012 1.404112 1.244783 1.413284 1.637733 1.371516 1.527846 1.010284 1.146509 1.201278 1.127982 1.416558 1.419994 1.532428 1.929602 1.777419 1.550223 1.394569 1.968835 1.444364 1.388808 1.120384 1.171460 2.082844 1.080412 1.400400 1.346717 2.102091 2.341324 2.308147 2.371664 2.114469 2.223787 2.818015 1.398471 1.591151 1.258355 1.120413 1.012877 1.459660 1.475329 1.264982 1.243093 1.271520 1.223449 1.314900 1.252703 1.348226 1.341945 1.433789 1.317690 1.339179 1.389138 1.427193 1.310431 1.450679 1.190646 1.225859 1.447244 1.625481 1.479032 1.427681 1.292408 1.596436 1.357538 1.358833 1.483235 1.415853 1.542402 1.655457 1.825673 1.507711 1.711416 1.905476 1.730017 1.900326 1.553468 2.538792 2.137456 1.845693 1.857217 2.349145 2.631758 2.047346 2.376156 2.707231 3.013058 2.552575 2.908793 2.340089 2.154935 2.189058 2.126521 2.186929 2.215308 2.375717 2.090501 2.127418 2.307828 2.335754 2.353483 1.940319 1.835565 1.920939 2.260539 2.413796 2.607814 2.870053 2.978108 2.812232 2.652287 2.750382 2.839375 2.971153 2.847893 2.940384 3.070094 2.723408 2.819623 3.013945 2.959500 2.846182 2.924045 2.965408 2.660779 2.679537 2.646346 2.849599 2.722696 2.673244 2.819378 2.715520 2.710921 2.730790 2.737809 3.743628 2.735472 2.787935 2.873539 3.113226 3.583707 4.777166 5.084345 5.203025 57.412020 57.409933 57.413597 57.384788 57.412162 57.412702 57.398103 57.359864 57.382792 57.388130 80.073785 80.073283 105.850233 105.845957 105.843634 7.226215088780D+02 PT4625.500S 2017-07-30T13:45:36.000+02:00 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 O O O N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.241213 -0.217428 -0.331553 -0.347706 -0.339656 0.041195 -0.453768 -0.455809 -0.415519 -0.426076 -0.392567 -0.648380 0.251043 -0.536041 0.305889 0.235989 0.193894 0.196644 0.245486 0.191708 0.198934 0.200581 0.199537 0.201760 0.200757 0.193458 0.241722 0.218988 0.319408 0.243556 0.252856 0.319801 0.352507 0.00000 -10.02248 -10.00596 -9.96461 -9.92051 -9.90835 -9.89525 -9.89261 -9.89190 -9.88992 -9.88981 -1.00780 -0.96789 -0.93142 -0.86736 -0.79066 -0.76175 -0.71382 -0.67978 -0.66850 -0.63140 -0.57715 -0.55560 -0.54822 -0.53348 -0.49753 -0.49285 -0.48487 -0.45336 -0.44340 -0.42460 -0.41486 -0.39391 -0.38812 -0.38636 -0.38081 -0.36867 -0.36426 -0.35301 -0.35173 -0.33243 -0.33203 -0.32358 -0.31593 -0.29921 -0.29421 -0.29036 -0.27446 -0.26371 -0.25902 -0.25321 -0.22843 -0.21722 -0.19147 -0.04915 -0.03416 0.01302 0.03567 0.07447 0.08567 0.08819 0.09955 0.10611 0.10789 0.11479 0.11669 0.11741 0.12925 0.13187 0.14622 0.14882 0.15608 0.16326 0.16366 0.17612 0.17914 0.18226 0.18820 0.19623 0.20231 0.20716 0.21351 0.22058 0.22285 0.23642 0.24157 0.24739 0.26300 0.27584 0.28350 0.29104 0.30527 0.31093 0.32029 0.32785 0.33351 0.34507 0.35825 0.36121 0.36773 0.37668 0.38528 0.39092 0.40288 0.41465 0.44036 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1.17426 0.81409 0.72277 0.69346 0.85773 0.91376 0.90901 0.10016 0.20469 0.20529 1.17459 0.81400 0.79108 0.26208 0.90844 0.71636 0.83794 0.04363 0.15217 0.01666 1.17427 0.81423 0.73205 0.67129 0.78064 0.90491 0.97264 0.05512 0.12418 0.24369 1.17449 0.81421 0.79036 0.20813 0.80974 0.87969 0.80992 0.12121 0.07275 0.04822 0.51283 0.24451 0.51314 0.30067 0.51483 0.28826 0.51537 0.26313 0.51282 0.30821 0.51498 0.28584 0.51323 0.28849 0.51287 0.28901 0.51480 0.28284 0.51514 0.28208 0.51336 0.29943 0.50643 0.25041 0.51243 0.27886 0.49332 0.18986 0.50573 0.23011 0.50824 0.24338 0.46087 0.14633 0.46369 0.16298 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 O O O N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.317683 -0.330613 -0.379055 -0.364955 -0.307580 0.014982 -0.434137 -0.436957 -0.403772 -0.402880 -0.384983 -0.595224 0.283066 -0.473000 0.271275 0.242664 0.186192 0.196910 0.221494 0.178972 0.199181 0.198282 0.198111 0.202359 0.202781 0.187210 0.243157 0.208715 0.316824 0.264157 0.248377 0.392799 0.373332 0.00000 1.30299351e+00 -1.11123680e+00 -1.06537004e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3119 -2.8245 -2.7079 5.1263 -101.3070 -88.8227 -93.3818 7.8555 -0.0041 4.4456 -6.8032 5.6811 1.1220 7.8555 -0.0041 4.4456 50.6530 2.6887 -37.2764 -12.4930 -26.0150 11.3813 6.8654 -7.7326 -17.2388 -5.8375 -4901.8295 -988.1984 -399.9654 -13.4773 -65.9824 -122.2529 -75.4932 58.3065 -54.4620 -876.5358 -881.5379 -252.5812 3.3098 31.2436 3.5141 0 -726.1100469 8.994E-9 3.948E-5 -5.0580029,4.2237873,0.8342156,5.8403401,-0.0030271,3.3051906 C01 [X(C10H18N2O3)] 1.3029935 -1.1112368 -1.06537 @ 0.000007904 0.000014867 0.000050308 0.000103227 -0.000087431 0.000100657 -0.000030393 0.000029191 -0.000028558 -0.000032671 -0.000112490 0.000032639 -0.000003303 -0.000026573 0.000002352 -0.000032327 0.000015688 -0.000003006 0.000007785 -0.000011711 -0.000000906 -0.000000295 0.000008875 0.000010820 -0.000003620 0.000001872 0.000000899 0.000008579 -0.000000650 -0.000003466 -0.000002732 -0.000004072 0.000001011 0.000001951 -0.000001248 0.000003095 -0.000011583 0.000010470 -0.000077247 0.000083512 0.000009108 0.000006478 -0.000153037 0.000204126 -0.000100866 0.000008293 -0.000004459 0.000004039 -0.000004200 0.000003850 -0.000016668 0.000001264 -0.000003913 -0.000007604 -0.000001381 -0.000004986 0.000008500 0.000003948 0.000005329 -0.000004676 -0.000002637 -0.000006971 -0.000006357 0.000002033 -0.000003985 0.000003813 -0.000000782 -0.000005411 0.000005295 -0.000003708 0.000002250 0.000005993 0.000000552 0.000000340 0.000006381 -0.000001336 0.000002643 0.000000783 -0.000004200 -0.000002348 -0.000003219 -0.000004147 0.000000747 -0.000008978 0.000002265 0.000074199 -0.000007271 0.000013751 -0.000000460 -0.000000967 -0.000004088 -0.000012058 -0.000004947 0.000043759 -0.000063865 0.000018740 0.000007619 -0.000030923 0.000012931 196.11859999999996 AuxInfo=1/0/N:11,9,10,7,8,12,14,6,13,15,4,5,1,2,3/E:(2,3)(4,5)/CRV:9.3,10.3,13.1,14.1/rA:33O1O1ONNCCCCCCCC3CC3HHHHHHHHHHHHHHHHHH/rB:;;;s3;;s6;s6;s7;s8;s9s10;s6;s1s4s12;s4;s2s5s14;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s4;s14;s14;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000149507 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C10H18N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 196.11859999999996 0 1 AuxInfo=1/0/N:11,9,10,7,8,12,14,6,13,15,4,5,1,2,3/E:(2,3)(4,5)/CRV:9.3,10.3,13.1,14.1/rA:33O1O1ONNCCCCCCCC3CC3HHHHHHHHHHHHHHHHHH/rB:;;;s3;;s6;s6;s7;s8;s9s10;s6;s1s4s12;s4;s2s5s14;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s4;s14;s14;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16617.inp" -scrdir="/scratch/" chk=000149507-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 000149507 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000404 0.000088 0.085492 0.029656 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.920676e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1033.5722975595 186 432 186 58 58 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 33 33 33 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 0 196.11859999999996 AuxInfo=1/0/N:11,9,10,7,8,12,14,6,13,15,4,5,1,2,3/E:(2,3)(4,5)/CRV:9.3,10.3,13.1,14.1/rA:33O1O1ONNCCCCCCCC3CC3HHHHHHHHHHHHHHHHHH/rB:;;;s3;;s6;s6;s7;s8;s9s10;s6;s1s4s12;s4;s2s5s14;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s4;s14;s14;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.516918 0.000000 3.971277 2.691839 0.000000 2.314618 3.500128 4.391168 0.000000 2.764777 2.298723 1.437330 3.072931 0.000000 3.014442 6.324767 5.805865 3.659436 4.965449 0.000000 4.431422 7.787078 7.332249 4.940700 6.513459 1.549240 0.000000 3.592496 5.786386 5.204158 3.863817 4.652514 1.550440 2.546814 0.000000 5.421779 8.671983 7.848455 6.190787 7.266858 2.563668 1.547550 2.983775 0.000000 4.756381 6.926741 5.902621 5.367693 5.653468 2.561583 2.980489 1.547688 2.551421 0.000000 5.760531 8.284929 7.410877 6.312687 7.053279 3.000600 2.555879 2.556469 1.547523 1.546802 0.000000 2.459294 5.681062 5.726198 2.476137 4.595822 1.551203 2.548949 2.568991 3.933123 3.944414 4.435986 0.000000 1.279234 4.400193 4.481183 1.381142 3.215462 2.558359 3.912606 3.117855 5.116724 4.534693 5.417124 1.524870 0.000000 2.821478 2.499339 3.782790 1.475868 2.449506 4.938123 6.316891 5.007714 7.489115 6.419793 7.532615 3.864477 2.497230 0.000000 3.257265 1.283391 2.399350 2.524397 1.364128 5.326192 6.820846 5.013190 7.759253 6.225214 7.544962 4.636274 3.249061 1.537793 0.000000 2.667569 6.474814 5.558763 4.012480 4.776346 1.109648 2.173766 2.168782 2.816767 2.808935 3.378981 2.156586 2.715017 5.095678 5.383656 0.000000 5.006961 7.900952 7.774629 5.012947 6.925167 2.182453 1.111431 2.824345 2.180505 3.392155 2.834743 2.771989 4.233696 6.461033 7.037446 3.090274 0.000000 4.577942 8.334583 7.902341 5.248270 6.971258 2.190193 1.108733 3.509777 2.191103 3.987096 3.516680 2.773972 4.146295 6.604030 7.277947 2.504038 1.782811 0.000000 3.080907 4.802804 4.104499 3.373581 3.619522 2.195552 3.511801 1.107858 3.990216 2.187023 3.513926 2.811980 2.771539 4.280125 4.053625 2.500442 3.836362 4.357341 0.000000 4.252428 5.851575 5.723241 3.910023 5.137342 2.181752 2.820982 1.111799 3.390743 2.182069 2.832841 2.790361 3.481881 5.134139 5.227292 3.085729 2.643203 3.831427 1.784497 0.000000 6.407925 9.686408 8.947732 7.078247 8.341734 3.520956 2.189061 3.987671 1.107324 3.514184 2.193732 4.733041 6.038272 8.430428 8.782244 3.826015 2.499273 2.527436 5.037251 4.214621 0.000000 5.303006 8.855811 7.740221 6.470872 7.212617 2.841860 2.179781 3.398249 1.109604 2.832366 2.179971 4.259712 5.260235 7.664070 7.872329 2.642397 3.092931 2.500584 4.227148 4.075478 1.779713 0.000000 4.584686 7.070007 5.654222 5.648402 5.499149 2.836291 3.391749 2.178690 2.831628 1.109383 2.180272 4.266772 4.666068 6.570641 6.289094 2.629793 4.073493 4.219793 2.496646 3.093504 3.843183 2.660963 0.000000 5.431210 6.880097 5.860633 5.819913 5.828946 3.519480 3.985750 2.188679 3.513936 1.106996 2.192583 4.750869 5.184504 6.759087 6.363407 3.816255 4.218834 5.035328 2.519789 2.503880 4.359460 3.842167 1.778836 0.000000 6.631883 9.110299 8.019068 7.335170 7.808968 4.003502 3.516231 3.516965 2.191641 2.191463 1.107142 5.489543 6.408332 8.499032 8.402575 4.200280 3.844530 4.357778 4.354388 3.843179 2.538310 2.499522 2.501795 2.536471 0.000000 6.262818 8.415913 7.854912 6.424127 7.459109 3.415557 2.838359 2.837480 2.181078 2.180571 1.110138 4.631627 5.708912 7.703858 7.773253 4.067168 2.665301 3.846717 3.842095 2.661455 2.502970 3.092846 3.093121 2.503366 1.780373 0.000000 2.816026 6.477248 6.517302 3.105242 5.308079 2.179742 2.716270 3.517203 4.175845 4.735233 5.006729 1.108623 2.133191 4.394723 5.361432 2.513307 3.017756 2.475787 3.836017 3.779615 4.831553 4.400942 4.952849 5.646068 6.021788 5.250854 0.000000 3.354653 5.750816 6.204558 2.555038 5.089174 2.193472 2.832537 2.809599 4.257241 4.241281 4.608349 1.108815 2.182571 4.030780 4.870495 3.083991 2.598935 3.178677 3.149329 2.571905 4.932313 4.822899 4.804778 4.911260 5.710464 4.534382 1.783515 0.000000 3.222370 3.870441 5.101118 1.020845 3.887662 3.845619 4.935358 3.946649 6.237761 5.486739 6.300802 2.615300 2.081700 2.160810 3.157223 4.442586 4.778631 5.301656 3.624717 3.703887 7.040252 6.683093 5.952768 5.878049 7.363001 6.235054 3.284318 2.242062 0.000000 2.652095 3.226382 4.074155 2.104354 2.692122 5.237604 6.601191 5.553015 7.790427 6.921013 8.002381 4.131921 2.697120 1.105068 2.172642 5.207296 6.871332 6.730691 4.856639 5.830694 8.728127 7.839718 6.932828 7.372171 8.949674 8.282328 4.428855 4.500601 2.936860 0.000000 3.873257 2.587658 4.530837 2.108755 3.337784 5.753251 7.041654 5.774406 8.279909 7.229833 8.292349 4.565345 3.373342 1.100644 2.135510 6.037461 7.043146 7.327732 5.097939 5.722949 9.172265 8.549011 7.486069 7.505791 9.290146 8.346134 5.060038 4.503646 2.348542 1.798124 0.000000 1.912821 3.257344 2.107386 2.962876 1.033401 4.312926 5.850098 4.239170 6.594771 5.213144 6.543155 4.019904 2.673704 2.674061 2.135100 3.964757 6.382865 6.218083 3.302796 4.885984 7.667856 6.444612 4.947693 5.561167 7.294636 7.052231 4.629237 4.700086 3.888569 2.669365 3.724314 0.000000 4.626041 2.063323 1.011264 4.568947 1.910240 6.388021 7.904266 5.679648 8.477651 6.447525 7.954312 6.191672 4.936082 3.808517 2.280201 6.280741 8.230365 8.519946 4.575543 6.031177 9.560844 8.470588 6.333451 6.296612 8.591876 8.283689 7.032850 6.518557 5.151210 4.256103 4.338668 2.834509 0.000000 C10H18N2O3 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 0 196.11859999999996 AuxInfo=1/0/N:11,9,10,7,8,12,14,6,13,15,4,5,1,2,3/E:(2,3)(4,5)/CRV:9.3,10.3,13.1,14.1/rA:33O1O1ONNCCCCCCCC3CC3HHHHHHHHHHHHHHHHHH/rB:;;;s3;;s6;s6;s7;s8;s9s10;s6;s1s4s12;s4;s2s5s14;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s4;s14;s14;s5;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0629736 0.2724068 0.2403282 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= 8001 NPrTT= 40272 LenC2= 7227 LenP2D= 23849. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.87D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 184 184 184 184 184 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -725.720073640165 -725.494045536481 0.226028103683 -725.968986248774 -0.474940712292 -726.039846424272 -0.070860175499 -726.097348966237 -0.057502541965 -726.106758035961 -0.009409069724 -726.109628327763 -0.002870291802 -726.109868779977 -0.000240452214 -726.109888311978 -0.000019532001 -726.109999015597 -0.000110703619 -726.109998235633 0.000000779964 -726.109999383940 -0.000001148308 -726.109999382447 0.000000001493 -726.109999432314 -0.000000049867 -726.109999436107 -0.000000003793 -726.109999436559 -0.000000000452 -726.109999436595 -0.000000000036 -726.109999436598 -0.000000000003 -726.109999437 18 7.226217210402e+02 -3.762807540430e+03 1.280503522394e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626592. IVT= 124948 IEndB= 124948 NGot= 939524096 MDV= 788167013 LenX= 788167013 LenY= 788131976 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= 17391 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154511320. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 7.42D-15 1.00D-09 XBig12= 1.54D+02 4.29D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 7.42D-15 1.00D-09 XBig12= 3.91D+01 1.46D+00. 99 vectors produced by pass 2 Test12= 7.42D-15 1.00D-09 XBig12= 6.99D-02 5.67D-02. 99 vectors produced by pass 3 Test12= 7.42D-15 1.00D-09 XBig12= 3.95D-05 5.66D-04. 52 vectors produced by pass 4 Test12= 7.42D-15 1.00D-09 XBig12= 3.16D-09 5.08D-06. 3 vectors produced by pass 5 Test12= 7.42D-15 1.00D-09 XBig12= 2.22D-13 5.53D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 451 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 151.140 -4.008 126.507 11.406 5.628 111.233 211.306 -8.048 203.453 37.319 26.141 242.173 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1803.500S 2017-07-30T13:53:34.000+02:00 -18.80459 -18.75574 -18.74402 -14.06865 -14.05586 -10.02249 -10.00596 -9.96461 -9.92051 -9.90835 -9.89525 -9.89260 -9.89190 -9.88991 -9.88981 -1.00780 -0.96789 -0.93142 -0.86736 -0.79065 -0.76174 -0.71382 -0.67978 -0.66850 -0.63140 -0.57715 -0.55560 -0.54822 -0.53348 -0.49753 -0.49285 -0.48486 -0.45336 -0.44340 -0.42458 -0.41486 -0.39391 -0.38812 -0.38636 -0.38081 -0.36867 -0.36427 -0.35301 -0.35173 -0.33243 -0.33203 -0.32359 -0.31593 -0.29921 -0.29421 -0.29036 -0.27446 -0.26371 -0.25902 -0.25321 -0.22844 -0.21722 -0.19147 -0.04915 -0.03416 0.01303 0.03567 0.07446 0.08567 0.08820 0.09955 0.10611 0.10789 0.11479 0.11668 0.11741 0.12924 0.13186 0.14621 0.14881 0.15605 0.16325 0.16366 0.17611 0.17913 0.18225 0.18820 0.19624 0.20231 0.20716 0.21351 0.22057 0.22285 0.23640 0.24156 0.24739 0.26302 0.27584 0.28349 0.29104 0.30527 0.31093 0.32026 0.32785 0.33345 0.34506 0.35824 0.36121 0.36771 0.37671 0.38530 0.39092 0.40286 0.41462 0.44033 0.45077 0.45531 0.45979 0.47009 0.47334 0.48186 0.49307 0.50009 0.50757 0.51849 0.53201 0.54751 0.57754 0.60965 0.62407 0.63122 0.66225 0.68463 0.69981 0.71523 0.75206 0.76035 0.78158 0.78769 0.79929 0.82123 0.82954 0.85397 0.87990 0.89141 0.91591 0.92630 0.94791 0.95810 0.97020 0.98347 0.99722 0.99884 1.01951 1.04873 1.07315 1.08977 1.09625 1.11156 1.12824 1.14237 1.14720 1.16543 1.17727 1.19582 1.19589 1.23297 1.27152 1.31187 1.38231 1.43824 1.46221 1.49255 1.61394 1.64815 1.71623 22.39160 22.41915 22.50509 22.57120 22.58597 22.60403 22.65436 22.66832 22.67935 22.68937 31.41453 31.46791 41.45489 41.53538 41.55691 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 O O O N N C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.317647 -0.330568 -0.379062 -0.364892 -0.307504 0.014916 -0.434273 -0.436736 -0.403482 -0.403111 -0.384983 -0.595066 0.282854 -0.472903 0.271163 0.242668 0.186198 0.196916 0.221476 0.178904 0.199133 0.198189 0.198149 0.202402 0.202781 0.187190 0.243149 0.208678 0.316824 0.264134 0.248361 0.392803 0.373340 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 O O O N N C C C C C C C C C C -0.317647 -0.330568 -0.005723 -0.048068 0.085299 0.257584 -0.051159 -0.036357 -0.006160 -0.002560 0.004988 -0.143239 0.282854 0.039591 0.271163 0.00000 1.27390394e+00 -1.37358381e+00 -7.46903304e-01 1.51139797e+02 -4.00823789e+00 1.26506926e+02 1.14059865e+01 5.62834401e+00 1.11233050e+02 -6.8964 -1.0693 -0.0008 -0.0004 0.0003 8.1109 18.1080 34.0273 52.0729 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.2488 33.7147 51.9669 65.1723 105.2056 132.3691 153.8923 178.8315 220.6379 226.6384 251.6002 259.2640 305.7478 320.6346 350.4222 409.5935 419.6141 433.3756 444.9124 475.9646 520.2684 553.9428 586.1568 612.7375 685.6204 727.7844 758.3144 778.3210 787.3163 838.8960 840.6443 853.4997 894.2781 909.7321 918.9165 933.7480 960.4121 963.4426 1028.5827 1042.4962 1053.9767 1058.6143 1079.9573 1095.5988 1114.5488 1122.5296 1168.1254 1190.3884 1221.4760 1245.0794 1253.7755 1258.4125 1261.3312 1264.9358 1285.1593 1314.8398 1330.4435 1334.8895 1336.3745 1339.4730 1340.2598 1345.1535 1359.2783 1362.5098 1432.9019 1440.5904 1458.3515 1462.8796 1463.4133 1468.7852 1475.7526 1478.4934 1493.7721 1571.4345 1598.8044 2947.1092 2949.7932 2965.2457 2968.1819 2968.5049 2971.1616 2982.7045 3013.0654 3020.5594 3022.0908 3028.8228 3032.0139 3033.1242 3043.6014 3116.2120 3272.5807 3373.9657 3561.8761 5.4568 3.9896 3.9779 5.7185 4.3772 6.5484 3.0118 6.4777 1.9260 4.9013 4.2938 3.3175 3.1114 2.1042 3.1632 3.4160 2.0278 2.7626 2.2933 1.2779 1.8466 1.2750 3.6659 2.8016 3.6410 1.8530 2.0064 1.9914 1.7730 1.6925 2.7514 2.6193 1.4754 2.5096 2.2192 1.9993 2.9187 2.9046 3.4864 2.7371 1.9372 1.1841 1.4393 2.6966 2.2299 1.8351 1.6216 1.5355 1.5147 1.4052 1.3708 1.2872 1.3063 1.2737 1.3466 1.3092 1.3086 1.3651 1.3708 1.5283 1.5038 1.4922 1.7145 1.4933 1.1464 1.1167 1.0935 1.0912 1.0905 1.0817 1.1480 1.7917 1.8386 6.4762 4.6339 1.0620 1.0632 1.0628 1.0641 1.0617 1.0630 1.0788 1.0974 1.0985 1.0637 1.0952 1.1016 1.1005 1.1034 1.1005 1.0638 1.0890 1.0787 0.0010 0.0027 0.0063 0.0143 0.0285 0.0676 0.0420 0.1221 0.0552 0.1483 0.1601 0.1314 0.1714 0.1275 0.2289 0.3377 0.2104 0.3057 0.2675 0.1706 0.2945 0.2305 0.7421 0.6197 1.0084 0.5783 0.6798 0.7108 0.6475 0.7018 1.1456 1.1242 0.6952 1.2237 1.1041 1.0271 1.5862 1.5885 2.1732 1.7526 1.2679 0.7818 0.9890 1.9071 1.6320 1.3624 1.3037 1.2819 1.3315 1.2835 1.2696 1.2010 1.2245 1.2008 1.3104 1.3335 1.3647 1.4332 1.4424 1.6155 1.5916 1.5908 1.8664 1.6333 1.3868 1.3654 1.3703 1.3758 1.3759 1.3749 1.4731 2.3075 2.4172 9.4225 6.9790 5.4344 5.4506 5.5058 5.5234 5.5123 5.5288 5.6546 5.8698 5.9050 5.7236 5.9194 5.9670 5.9650 6.0222 6.2962 6.7129 7.3043 8.0632 0.2242 1.2894 0.3080 3.1148 2.0322 14.4942 1.5564 1.0655 0.7858 14.6589 0.0510 12.5399 1.5673 1.8149 10.8196 4.1300 0.4302 0.4100 12.5339 125.4120 25.2011 76.8062 38.2867 23.6495 6.9283 148.0614 70.6274 1.4283 0.6932 2.8489 0.1705 3.9603 7.0394 49.9894 11.3001 14.0232 7.3200 4.6654 60.8777 4.2025 2.2237 0.8065 1.5295 4.7712 0.5701 1.7751 11.5392 4.3495 10.6440 34.1005 21.8590 9.8163 19.9007 0.6491 28.6670 1.3141 9.7363 2.3304 5.0883 1.3988 0.1046 0.8697 140.6609 6.3968 19.4155 12.8373 5.3678 7.7245 5.9643 16.9288 22.6915 126.3316 44.5259 125.8078 209.0366 23.5922 37.6970 34.7916 25.9888 26.1802 20.8870 20.7227 68.5328 34.7175 14.0891 53.6066 32.8079 16.0488 131.6198 3.3928 11.7463 282.8433 25.8620 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.07 -0.17 0.07 0.21 0.16 -0.08 0.15 -0.01 0.09 0.04 -0.01 -0.02 0.07 -0.03 0.04 -0.05 -0.01 0.04 -0.03 0.05 0.06 -0.12 -0.08 -0.03 -0.08 0.12 -0.02 -0.17 -0.01 -0.11 -0.15 0.05 -0.10 0.01 -0.09 0.12 -0.01 -0.10 0.06 0.03 0.04 -0.10 0.11 0.06 -0.04 -0.06 0.04 0.03 -0.02 -0.01 0.09 0.02 0.10 0.12 -0.14 -0.11 -0.04 -0.12 -0.14 -0.02 -0.06 0.16 0.00 -0.08 0.19 -0.03 -0.18 0.05 -0.13 -0.22 -0.06 -0.17 -0.19 0.11 -0.16 -0.15 -0.01 -0.08 0.03 -0.02 0.20 0.05 -0.17 0.14 0.09 0.05 -0.02 -0.05 0.00 -0.14 0.06 0.12 -0.16 0.00 -0.10 0.07 0.22 0.07 0.05 -0.04 0.01 -0.01 -0.05 0.03 0.02 -0.18 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