Gaussian 09 GINC-KIMIK2070 CBGUSER 000238800 EM64L-G09RevD.01 11-Jan-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 236.13939999999985 0 1 AuxInfo=1/0/N:17,18,11,12,15,16,9,10,7,8,13,14,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:11.3,12.3,15.1,16.1/rA:40OOO1O1NNCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;s5s7;s6s8;s7;s8;s1s3s5;s2s4s6;s1;s2;s15;s16;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13590.inp" -scrdir="/scratch/" chk=000238800.chk nprocshared=4 mem=3GB #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 000238800 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R40 1 1 2 2 3 4 5 5 5 6 6 7 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 15 15 15 16 16 16 17 17 17 18 18 18 13 15 14 16 13 14 6 9 13 10 14 8 9 11 19 10 12 20 21 22 23 24 25 26 27 28 29 30 17 31 32 18 33 34 35 36 37 38 39 40 1.3702 1.4673 1.3702 1.4673 1.2147 1.2146 1.4093 1.4989 1.4314 1.499 1.4315 1.5511 1.5433 1.5299 1.1199 1.5433 1.5299 1.1199 1.1158 1.114 1.1158 1.114 1.098 1.0963 1.0954 1.098 1.0963 1.0954 1.5136 1.1042 1.1064 1.5136 1.1042 1.1064 1.0964 1.0969 1.1017 1.0964 1.0969 1.1018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 13 14 6 6 9 5 5 10 8 8 8 9 9 11 7 7 7 10 10 12 5 5 5 7 7 21 6 6 6 8 8 23 7 7 7 25 25 26 8 8 8 28 28 29 1 1 3 2 2 4 1 1 1 17 17 31 2 2 2 18 18 33 15 15 15 35 35 36 16 16 16 38 38 39 1 2 5 5 5 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 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 15 16 9 13 13 10 14 14 9 11 19 11 19 19 10 12 20 12 20 20 7 21 22 21 22 22 8 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 3 5 5 4 6 6 17 31 32 31 32 32 18 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 116.4557 116.4574 115.4327 115.6932 115.5224 115.4293 115.6916 115.5182 110.8596 111.2339 108.1748 111.2257 107.2008 107.9676 110.8585 111.2343 108.174 111.2277 107.2003 107.9675 113.7047 108.0347 106.3623 111.0496 110.5821 106.7637 113.7048 108.0345 106.3622 111.0514 110.5813 106.7629 111.3232 112.2877 111.615 106.6162 107.2328 107.4718 111.3239 112.2887 111.6145 106.6161 107.2323 107.471 124.2931 112.2335 123.2311 124.294 112.2337 123.2302 110.2597 108.6249 99.9173 112.7988 113.4358 110.9785 110.2613 108.6237 99.9171 112.7993 113.4356 110.978 111.4267 111.6876 110.9831 107.7915 107.3896 107.3515 111.4267 111.6878 110.9832 107.7913 107.39 107.3507 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 15 15 13 13 13 16 16 14 14 14 9 9 13 13 6 6 6 13 13 13 6 6 9 9 5 5 5 14 14 14 5 5 10 10 9 9 9 11 11 11 19 19 19 8 8 8 11 11 11 19 19 19 8 8 8 9 9 9 19 19 19 7 7 7 12 12 12 20 20 20 7 7 7 10 10 10 20 20 20 1 1 1 31 31 31 32 32 32 2 2 2 33 33 33 34 34 34 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 8 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 13 13 15 15 15 14 14 16 16 16 6 6 6 6 9 9 9 9 9 9 13 13 13 13 10 10 10 10 10 10 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 3 5 17 31 32 4 6 18 33 34 10 14 10 14 7 21 22 7 21 22 1 3 1 3 8 23 24 8 23 24 2 4 2 4 10 12 20 10 12 20 10 12 20 5 21 22 5 21 22 5 21 22 25 26 27 25 26 27 25 26 27 6 23 24 6 23 24 6 23 24 28 29 30 28 29 30 28 29 30 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 4.6462 -169.8444 -75.8774 48.1976 164.4585 4.6483 -169.8443 -75.8652 48.2106 164.4703 47.995 -91.3004 -91.314 129.3907 -48.8448 -172.5897 73.097 90.5345 -33.2104 -147.5237 -14.0345 171.4068 -153.3067 32.1346 -48.8481 -172.5952 73.0927 90.5186 -33.2285 -147.5406 -14.0182 171.4211 -153.2771 32.1622 -49.5483 74.7669 -166.8164 74.7648 -160.9199 -42.5032 -166.8181 -42.5028 75.9139 49.3417 171.4333 -70.2307 -74.9761 47.1155 165.4515 167.2065 -70.7019 47.6341 -178.8485 -59.3926 61.3664 -54.7425 64.7134 -174.5276 62.6097 -177.9343 -57.1753 49.346 171.4387 -70.2257 -74.973 47.1197 165.4553 167.2089 -70.6984 47.6372 -178.8253 -59.3682 61.39 -54.719 64.7381 -174.5037 62.6338 -177.9091 -57.1509 -172.1203 -51.5021 68.2517 66.2494 -173.1324 -53.3787 -61.0144 59.6038 179.3576 -172.1114 -51.4932 68.2599 66.2584 -173.1234 -53.3703 -61.0048 59.6134 179.3664 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 221 240 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 40 40 40 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= 11628 NPrTT= 58414 LenC2= 10646 LenP2D= 34323. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 2.65D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 221 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00280 0.00370 0.00415 0.00497 0.00527 0.00586 0.00595 0.00752 0.00803 0.00877 0.01276 0.01585 0.01798 0.02014 0.02084 0.03237 0.03266 0.04051 0.04493 0.04636 0.04690 0.04830 0.04900 0.05050 0.05145 0.05316 0.05459 0.05510 0.05525 0.05543 0.05582 0.05691 0.05747 0.05781 0.05834 0.05855 0.06135 0.06259 0.07494 0.08006 0.08840 0.09022 0.09045 0.11488 0.11609 0.11743 0.13782 0.13844 0.14303 0.14621 0.15923 0.15991 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16014 0.16034 0.16140 0.16782 0.17006 0.21292 0.21546 0.22084 0.23686 0.24645 0.24999 0.25000 0.25007 0.25762 0.26475 0.26834 0.27395 0.27483 0.27985 0.29433 0.29694 0.30922 0.30991 0.31233 0.31576 0.31643 0.31744 0.31997 0.32123 0.32180 0.32243 0.32969 0.32988 0.33218 0.33218 0.33398 0.33489 0.33835 0.33908 0.34028 0.34031 0.34083 0.34085 0.34095 0.34114 0.34197 0.34212 0.36083 0.38052 0.38979 0.40791 0.44446 0.50936 0.51721 0.86512 0.97799 RFO step: Lambda=-6.22133901D-07. 1 2 3 0.00194648 0.00000213 0.00000000 0.00000222 0.00000200 0.00000200 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 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 2.63812 2.81917 2.63812 2.81919 2.38153 2.38152 2.65763 2.79183 2.62719 2.79185 2.62720 2.96252 2.94400 2.92297 2.09677 2.94402 2.92297 2.09676 2.08222 2.09021 2.08222 2.09021 2.08824 2.08898 2.08942 2.08823 2.08898 2.08942 2.89372 2.08654 2.08231 2.89372 2.08654 2.08231 2.09040 2.08618 2.08424 2.09040 2.08619 2.08424 2.00661 2.00664 1.99677 2.13579 2.13590 1.99680 2.13570 2.13593 1.93062 1.95756 1.87751 1.93897 1.86557 1.88970 1.93062 1.95755 1.87752 1.93896 1.86555 1.88973 1.91866 1.87401 1.89434 1.94101 1.93934 1.89465 1.91863 1.87403 1.89437 1.94101 1.93932 1.89467 1.93692 1.94975 1.93509 1.87220 1.88556 1.88152 1.93695 1.94973 1.93508 1.87220 1.88556 1.88151 2.18094 1.94586 2.15634 2.18091 1.94582 2.15634 1.93837 1.89600 1.80347 1.94106 1.95579 1.92390 1.93836 1.89604 1.80348 1.94107 1.95576 1.92388 1.91577 1.93526 1.92998 1.88798 1.88850 1.90525 1.91574 1.93527 1.93003 1.88797 1.88849 1.90525 0.01301 -3.11932 -1.48331 0.65680 2.69990 0.00981 -3.11607 -1.48394 0.65619 2.69930 1.03692 -1.92485 -1.92505 1.39637 -0.97395 -3.08775 1.15047 1.98801 -0.12579 -2.17076 -0.04289 3.10781 -2.99063 0.16006 -0.97396 -3.08775 1.15044 1.98778 -0.12601 -2.17101 -0.04607 3.11098 -2.99359 0.16346 -0.89110 1.28427 -2.92276 1.28429 -2.82353 -0.74737 -2.92278 -0.74741 1.32874 0.90120 2.97428 -1.19616 -1.28474 0.78834 2.90109 2.94027 -1.26983 0.84291 3.06952 -1.12517 0.97390 -1.04290 1.04560 -3.13852 1.00059 3.08909 -1.09503 0.90119 2.97427 -1.19617 -1.28473 0.78835 2.90110 2.94026 -1.26984 0.84290 3.06962 -1.12505 0.97400 -1.04281 1.04570 -3.13843 1.00067 3.08918 -1.09495 -3.05565 -0.97069 1.14523 1.11371 -3.08452 -0.96860 -1.04850 1.03646 -3.13081 -3.05566 -0.97073 1.14523 1.11365 -3.08460 -0.96864 -1.04853 1.03641 -3.13082 -0.00004 0.00000 -0.00003 -0.00003 -0.00004 -0.00003 -0.00001 0.00000 -0.00002 -0.00003 0.00000 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00002 -0.00003 -0.00002 0.00006 -0.00004 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00004 0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00011 0.00012 0.00001 0.00000 0.00001 0.00009 -0.00012 0.00002 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00009 0.00014 -0.00010 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0.00022 -0.00011 -0.00001 -0.00003 0.00007 0.00005 0.00004 -0.00011 -0.00001 -0.00003 0.00007 0.00005 0.00004 0.00006 0.00006 -0.00012 0.00005 0.00006 -0.00012 0.00015 -0.00004 0.00006 -0.00017 -0.00001 0.00002 0.00014 -0.00005 0.00007 -0.00017 0.00000 0.00003 -0.00028 -0.00003 0.00001 -0.00005 0.00018 0.00016 -0.00028 -0.00002 0.00002 -0.00005 0.00018 0.00016 -0.00038 0.00057 0.00155 0.00141 0.00145 -0.00004 0.00020 0.00160 0.00144 0.00148 -0.00043 0.00004 -0.00004 0.00043 0.00011 0.00028 0.00018 -0.00028 -0.00010 -0.00020 -0.00045 0.00048 -0.00005 0.00088 0.00011 0.00028 0.00018 -0.00036 -0.00019 -0.00029 -0.00017 0.00007 0.00033 0.00057 -0.00074 -0.00094 -0.00078 -0.00094 -0.00115 -0.00098 -0.00078 -0.00098 -0.00081 0.00047 0.00013 0.00048 0.00059 0.00026 0.00060 0.00051 0.00018 0.00052 -0.00058 -0.00057 -0.00054 -0.00082 -0.00081 -0.00079 -0.00075 -0.00074 -0.00071 0.00047 0.00014 0.00049 0.00060 0.00026 0.00061 0.00052 0.00018 0.00053 -0.00059 -0.00058 -0.00055 -0.00083 -0.00082 -0.00080 -0.00076 -0.00075 -0.00072 0.00009 -0.00017 0.00003 0.00015 -0.00010 0.00009 0.00026 0.00000 0.00019 0.00006 -0.00019 0.00000 0.00015 -0.00011 0.00009 0.00024 -0.00001 0.00018 -0.00005 -0.00001 -0.00005 -0.00003 0.00001 0.00002 -0.00006 -0.00003 -0.00006 -0.00004 -0.00004 -0.00011 -0.00004 0.00000 -0.00001 -0.00003 0.00000 -0.00001 -0.00005 0.00002 -0.00005 0.00002 0.00000 0.00001 0.00002 0.00001 0.00001 0.00002 -0.00003 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00004 0.00002 0.00008 0.00009 -0.00009 0.00003 0.00011 -0.00013 -0.00006 0.00002 0.00006 -0.00008 0.00004 0.00003 -0.00005 0.00002 0.00006 -0.00009 0.00004 0.00003 -0.00005 -0.00019 0.00011 -0.00005 0.00012 0.00006 -0.00001 -0.00021 0.00007 -0.00005 0.00013 0.00006 -0.00007 -0.00001 0.00003 0.00002 0.00000 0.00003 -0.00007 -0.00001 0.00003 0.00003 0.00000 0.00003 0.00007 0.00001 -0.00012 0.00010 0.00003 -0.00009 0.00004 0.00001 0.00008 -0.00010 -0.00002 0.00000 0.00004 -0.00003 0.00008 -0.00010 0.00000 0.00001 -0.00009 -0.00001 0.00002 0.00000 0.00005 0.00003 -0.00007 -0.00001 0.00001 0.00000 0.00005 0.00003 -0.00169 0.00187 0.00079 0.00070 0.00074 0.00147 -0.00168 0.00111 0.00100 0.00104 -0.00020 -0.00025 -0.00069 -0.00074 0.00006 0.00027 0.00024 0.00057 0.00078 0.00075 -0.00073 0.00277 -0.00128 0.00222 0.00011 0.00031 0.00031 0.00019 0.00038 0.00039 0.00223 -0.00087 0.00216 -0.00094 -0.00029 -0.00044 -0.00035 -0.00043 -0.00058 -0.00049 -0.00034 -0.00049 -0.00040 0.00017 -0.00013 -0.00001 0.00025 -0.00005 0.00007 0.00023 -0.00007 0.00005 -0.00053 -0.00055 -0.00050 -0.00065 -0.00068 -0.00062 -0.00063 -0.00066 -0.00060 0.00015 -0.00014 -0.00001 0.00024 -0.00006 0.00007 0.00022 -0.00008 0.00005 -0.00054 -0.00056 -0.00051 -0.00067 -0.00069 -0.00063 -0.00064 -0.00066 -0.00061 -0.00005 -0.00012 -0.00007 -0.00003 -0.00010 -0.00005 0.00006 -0.00001 0.00004 -0.00010 -0.00015 -0.00011 -0.00003 -0.00008 -0.00004 0.00003 -0.00002 0.00001 2.63807 2.81916 2.63808 2.81916 2.38154 2.38154 2.65756 2.79180 2.62713 2.79181 2.62716 2.96241 2.94396 2.92297 2.09676 2.94399 2.92297 2.09676 2.08218 2.09024 2.08218 2.09023 2.08824 2.08899 2.08944 2.08824 2.08899 2.08944 2.89369 2.08654 2.08231 2.89369 2.08654 2.08231 2.09040 2.08620 2.08424 2.09040 2.08620 2.08425 2.00665 2.00666 1.99686 2.13588 2.13581 1.99683 2.13581 2.13580 1.93056 1.95758 1.87757 1.93889 1.86560 1.88973 1.93057 1.95756 1.87758 1.93887 1.86559 1.88976 1.91860 1.87383 1.89446 1.94096 1.93945 1.89471 1.91862 1.87382 1.89444 1.94096 1.93945 1.89472 1.93685 1.94974 1.93512 1.87222 1.88556 1.88155 1.93687 1.94972 1.93512 1.87223 1.88555 1.88154 2.18101 1.94587 2.15623 2.18101 1.94585 2.15626 1.93842 1.89601 1.80354 1.94096 1.95577 1.92390 1.93840 1.89601 1.80356 1.94097 1.95576 1.92390 1.91568 1.93525 1.93000 1.88797 1.88855 1.90528 1.91566 1.93526 1.93003 1.88797 1.88854 1.90527 0.01132 -3.11745 -1.48252 0.65750 2.70064 0.01128 -3.11775 -1.48283 0.65719 2.70034 1.03672 -1.92509 -1.92575 1.39563 -0.97389 -3.08748 1.15071 1.98858 -0.12501 -2.17001 -0.04362 3.11058 -2.99191 0.16228 -0.97385 -3.08744 1.15075 1.98797 -0.12563 -2.17062 -0.04384 3.11011 -2.99142 0.16252 -0.89140 1.28383 -2.92311 1.28386 -2.82410 -0.74786 -2.92312 -0.74790 1.32834 0.90137 2.97415 -1.19617 -1.28449 0.78830 2.90116 2.94050 -1.26990 0.84296 3.06899 -1.12572 0.97341 -1.04356 1.04492 -3.13914 0.99995 3.08843 -1.09563 0.90134 2.97413 -1.19618 -1.28449 0.78830 2.90117 2.94048 -1.26992 0.84296 3.06908 -1.12561 0.97349 -1.04348 1.04501 -3.13907 1.00003 3.08852 -1.09556 -3.05570 -0.97081 1.14516 1.11368 -3.08462 -0.96865 -1.04844 1.03645 -3.13077 -3.05576 -0.97087 1.14511 1.11363 -3.08467 -0.96869 -1.04849 1.03639 -3.13081 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000137 0.000028 0.007912 0.001946 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.225943e-06 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 R40 1 1 2 2 3 4 5 5 5 6 6 7 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 15 15 15 16 16 16 17 17 17 18 18 18 13 15 14 16 13 14 6 9 13 10 14 8 9 11 19 10 12 20 21 22 23 24 25 26 27 28 29 30 17 31 32 18 33 34 35 36 37 38 39 40 1.396 1.4918 1.396 1.4918 1.2603 1.2602 1.4064 1.4774 1.3903 1.4774 1.3903 1.5677 1.5579 1.5468 1.1096 1.5579 1.5468 1.1096 1.1019 1.1061 1.1019 1.1061 1.105 1.1054 1.1057 1.105 1.1054 1.1057 1.5313 1.1042 1.1019 1.5313 1.1042 1.1019 1.1062 1.104 1.1029 1.1062 1.104 1.1029 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 13 14 6 6 9 5 5 10 8 8 8 9 9 11 7 7 7 10 10 12 5 5 5 7 7 21 6 6 6 8 8 23 7 7 7 25 25 26 8 8 8 28 28 29 1 1 3 2 2 4 1 1 1 17 17 31 2 2 2 18 18 33 15 15 15 35 35 36 16 16 16 38 38 39 1 2 5 5 5 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 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 15 16 9 13 13 10 14 14 9 11 19 11 19 19 10 12 20 12 20 20 7 21 22 21 22 22 8 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 3 5 5 4 6 6 17 31 32 31 32 32 18 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 114.9705 114.972 114.4066 122.3718 122.3781 114.4084 122.3663 122.3798 110.6164 112.16 107.5734 111.0948 106.889 108.2716 110.6165 112.1592 107.5739 111.0944 106.8879 108.2734 109.931 107.3731 108.538 111.2118 111.1158 108.5557 109.9295 107.3739 108.5392 111.2114 111.115 108.5563 110.9776 111.7124 110.8723 107.269 108.0347 107.803 110.9789 111.7115 110.872 107.2693 108.0345 107.8029 124.9587 111.4897 123.5494 124.9571 111.487 123.5494 111.0606 108.6327 103.3311 111.2145 112.0584 110.2314 111.0597 108.6349 103.3316 111.2151 112.0571 110.2303 109.7655 110.8824 110.5797 108.173 108.2032 109.1627 109.7636 110.8828 110.5824 108.1726 108.2024 109.1626 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 15 15 13 13 13 16 16 14 14 14 9 9 13 13 6 6 6 13 13 13 6 6 9 9 5 5 5 14 14 14 5 5 10 10 9 9 9 11 11 11 19 19 19 8 8 8 11 11 11 19 19 19 8 8 8 9 9 9 19 19 19 7 7 7 12 12 12 20 20 20 7 7 7 10 10 10 20 20 20 1 1 1 31 31 31 32 32 32 2 2 2 33 33 33 34 34 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 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 8 8 8 8 8 8 8 8 8 8 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 13 13 15 15 15 14 14 16 16 16 6 6 6 6 9 9 9 9 9 9 13 13 13 13 10 10 10 10 10 10 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 3 5 17 31 32 4 6 18 33 34 10 14 10 14 7 21 22 7 21 22 1 3 1 3 8 23 24 8 23 24 2 4 2 4 10 12 20 10 12 20 10 12 20 5 21 22 5 21 22 5 21 22 25 26 27 25 26 27 25 26 27 6 23 24 6 23 24 6 23 24 28 29 30 28 29 30 28 29 30 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 0.7454 -178.7241 -84.9872 37.6317 154.693 0.5618 -178.5376 -85.0235 37.5971 154.6584 59.4111 -110.2856 -110.2975 80.0059 -55.8032 -176.9152 65.917 113.9046 -7.2074 -124.3752 -2.4576 178.0641 -171.3507 9.171 -55.8038 -176.9149 65.9153 113.8913 -7.2199 -124.3896 -2.6397 178.2459 -171.5199 9.3657 -51.0564 73.5832 -167.462 73.5842 -161.7762 -42.8214 -167.463 -42.8234 76.1314 51.635 170.4139 -68.5348 -73.6101 45.1688 166.22 168.4651 -72.756 48.2953 175.8704 -64.4673 55.8006 -59.754 59.9082 -179.8239 57.3293 176.9916 -62.7405 51.6345 170.4132 -68.5355 -73.6094 45.1694 166.2207 168.4646 -72.7567 48.2947 175.8765 -64.4607 55.8062 -59.7488 59.914 -179.8191 57.3341 176.9969 -62.7362 -175.0758 -55.6165 65.6169 63.8109 -176.7298 -55.4965 -60.0748 59.3846 -179.3821 -175.0764 -55.6186 65.6168 63.8076 -176.7345 -55.4992 -60.0761 59.3818 -DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-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 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13232 0.85935 0.94808 0.87611 1.15314 1.17255 1.12109 0.33869 0.35015 0.29460 1.13232 0.85935 0.94808 0.87611 1.15354 1.17221 1.12103 0.33909 0.34982 0.29454 1.13242 0.85925 0.96716 0.84066 1.13635 1.11697 1.16931 0.40716 0.26686 0.35855 1.13242 0.85925 0.96716 0.84066 1.13608 1.11720 1.16933 0.40709 0.26693 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AuxInfo=1/0/N:17,18,11,12,15,16,9,10,7,8,13,14,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:11.3,12.3,15.1,16.1/rA:40OOO1O1NNCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;s5s7;s6s8;s7;s8;s1s3s5;s2s4s6;s1;s2;s15;s16;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.130262 0.000000 2.356547 4.111306 0.000000 4.110755 2.356527 5.644120 0.000000 2.302977 2.657416 2.336153 3.615463 0.000000 2.657506 2.302943 3.615474 2.336151 1.406356 0.000000 4.527315 4.726150 3.975773 4.922227 2.485731 2.895272 0.000000 4.725027 4.528501 4.921215 3.977018 2.895293 2.485724 1.567699 0.000000 3.701338 3.628172 2.890438 4.522896 1.477373 2.424362 1.557900 2.569953 0.000000 3.627023 3.701526 4.522072 2.890728 2.424394 1.477383 2.569961 1.557909 2.946302 0.000000 4.577531 5.689741 3.877826 5.888529 3.120181 3.700636 1.546769 2.584467 2.560101 3.207174 0.000000 5.689409 4.579666 5.888119 3.880023 3.700629 3.120155 2.584456 1.546771 3.207143 2.560105 3.934506 0.000000 1.396035 3.145798 1.260252 4.434657 1.390251 2.450365 3.534937 4.118742 2.513006 3.450940 3.663729 5.071664 0.000000 3.147353 1.396036 4.435459 1.260247 2.450304 1.390254 4.118612 3.534845 3.450766 2.513037 5.071632 3.663531 3.264940 0.000000 1.491838 4.299977 2.766480 5.422347 3.664317 4.149180 5.798084 6.134744 4.941066 5.049142 5.600593 7.163387 2.435752 4.530210 0.000000 4.298744 1.491849 5.422505 2.766469 4.149097 3.664282 6.136716 5.800161 5.051031 4.941383 7.164020 5.604491 4.527930 2.435783 5.237792 0.000000 2.492445 5.595821 3.311673 6.397440 4.401868 4.914056 6.070964 6.468653 5.523392 5.452107 5.481425 7.719180 3.201897 5.572537 1.531292 6.642908 0.000000 5.595354 2.492439 6.398070 3.313717 4.915145 4.403418 6.473300 6.076156 5.455603 5.526356 7.722560 5.488713 5.571031 3.202269 6.643203 1.531288 8.020617 0.000000 5.558034 5.452376 4.747713 5.681246 3.410079 3.836819 1.109560 2.176966 2.159294 3.502137 2.167896 2.670023 4.469007 4.926563 6.806932 6.792832 7.090603 6.918568 0.000000 5.450716 5.558993 5.679806 4.748790 3.836835 3.410067 2.176972 1.109559 3.502130 2.159285 2.670033 2.167920 4.926729 4.468947 6.789829 6.808698 6.912668 7.095879 2.590133 0.000000 3.924960 4.273639 2.412470 5.487888 2.090186 3.337031 2.209829 3.531778 1.101865 3.914757 2.713681 4.228626 2.557626 4.336711 4.916705 5.674094 5.411121 6.133921 2.594083 4.338026 0.000000 4.343629 3.396023 3.638945 4.388456 2.108353 2.729959 2.211800 2.898540 1.106093 3.390350 3.514989 2.964006 3.239095 3.378585 5.621325 4.658002 6.395355 4.777951 2.434504 3.924889 1.792550 0.000000 4.272821 3.925200 5.487299 2.412865 3.337062 2.090205 3.531782 2.209833 3.914752 1.101866 4.228657 2.713682 4.336873 2.557699 5.672650 4.917107 6.131227 5.414274 4.338027 2.594074 4.936266 4.165119 0.000000 3.393936 4.343073 4.387085 3.638493 2.730003 2.108377 2.898542 2.211797 3.390352 1.106092 2.964037 3.514987 3.378852 3.239212 4.654564 5.620375 4.773092 6.397134 3.924886 2.434476 4.165130 4.092415 1.792556 0.000000 4.953407 6.191528 3.718486 6.721413 3.564786 4.445606 2.199423 3.546926 2.816356 4.197902 1.105048 4.747831 3.870438 5.784136 5.797322 7.675396 5.623440 8.230261 2.499259 3.700792 2.522793 3.759849 5.255478 3.966145 0.000000 3.774591 5.389744 3.419136 5.566099 2.834850 3.366364 2.208984 2.892199 2.828947 2.940854 1.105440 4.379809 3.088442 4.750120 4.709697 6.861688 4.473270 7.619425 3.103641 3.021403 3.003459 3.887333 3.967702 2.387329 1.779998 0.000000 5.474958 6.561502 4.951150 6.443871 4.092334 4.432606 2.198558 2.810751 3.527080 3.604015 1.105672 4.131630 4.690025 5.786319 6.489137 8.006912 6.226790 8.509112 2.533356 2.440174 3.759445 4.371763 4.475840 3.282880 1.788904 1.786591 0.000000 6.191139 4.955303 6.720981 3.720690 4.445559 3.564709 3.546929 2.199439 4.197846 2.816332 4.747866 1.105045 5.784148 3.870196 7.674680 5.800996 8.227085 5.630709 3.700806 2.499337 5.255429 3.966071 2.522756 3.759840 5.659199 5.074542 4.807719 0.000000 5.390087 3.777234 5.566191 3.421679 3.366318 2.834838 2.892119 2.208975 2.940749 2.828980 4.379746 1.105439 4.750053 3.088230 6.862241 4.714419 7.617403 4.480987 3.021311 3.103652 3.967582 2.387206 3.003528 3.887351 5.074440 4.752098 4.809117 1.779998 0.000000 6.561121 5.477388 6.443408 4.953464 4.432642 4.092334 2.810777 2.198557 3.604046 3.527083 4.131641 1.105671 5.786385 4.689834 8.006147 6.493682 8.505148 6.234973 2.440205 2.533352 4.475871 3.282928 3.759427 4.371754 4.807685 4.809180 4.195208 1.788898 1.786587 0.000000 2.120685 4.459415 2.451129 5.986056 3.885773 4.630313 6.054659 6.600725 4.997244 5.681564 5.911492 7.549289 2.554048 4.971242 1.104152 5.349682 2.188072 6.690580 6.970909 7.338285 4.777251 5.603045 6.384796 5.400176 5.929772 5.141332 6.888128 8.166441 7.146173 8.317350 0.000000 2.048869 4.355455 3.766208 5.323141 4.320605 4.521022 6.566977 6.700061 5.705465 5.451920 6.480715 7.629029 3.264669 4.610582 1.101910 5.025401 2.196913 6.519579 7.599735 7.363774 5.806714 6.279342 5.891250 5.104835 6.778212 5.569451 7.329258 8.019966 7.280532 8.552043 1.809652 0.000000 4.458221 2.120722 5.986083 2.449918 4.629720 3.884985 6.601326 6.055203 5.682459 4.996285 7.548655 5.913738 4.969093 2.553936 5.349882 1.104151 6.690671 2.188076 7.339770 6.971019 6.385467 5.402448 4.776308 5.600863 8.166016 7.144542 8.316641 5.931815 5.144497 6.890910 5.644726 4.956615 0.000000 4.352917 2.048886 5.322791 3.765629 4.520513 4.320036 6.701758 6.568613 5.453862 5.704996 7.628939 6.484602 4.607275 3.264590 5.024141 1.101910 6.518154 2.196894 7.366817 7.600885 5.892795 5.108877 5.806334 6.277241 8.020081 7.278894 8.552007 6.781765 5.574408 7.334035 4.955194 4.764389 1.809640 0.000000 3.445370 6.451972 4.118539 7.334351 5.441232 5.971181 7.142723 7.574429 6.547795 6.545078 6.502966 8.818153 4.176153 6.536323 2.171214 7.379192 1.106191 8.805944 8.142321 8.007530 6.353796 7.398913 7.190004 5.854980 6.561884 5.503593 7.231863 9.321481 8.689622 9.603339 2.551485 2.538624 7.399152 7.133281 0.000000 2.726943 5.767124 3.995746 6.147666 4.575164 4.812499 6.064889 6.236066 5.745835 5.108311 5.430010 7.535894 3.608439 5.491354 2.183744 6.808263 1.103961 8.183857 7.131563 6.555006 5.805702 6.642024 5.671897 4.301674 5.750673 4.347710 6.031893 7.923359 7.548182 8.367449 3.105789 2.550116 6.708239 6.831035 1.790011 0.000000 2.800867 5.856827 2.825451 6.749294 4.206220 4.950406 5.563032 6.182042 5.089068 5.398858 4.804253 7.501074 3.015778 5.818675 2.179139 7.051788 1.102931 8.325659 6.513492 6.583992 4.821791 6.045067 6.223204 4.700439 4.788819 3.855943 5.557021 8.115389 7.457865 8.176283 2.509415 3.108046 7.230472 6.958267 1.789518 1.798483 0.000000 6.450881 3.445352 7.334722 4.120150 5.972038 5.442447 7.579068 7.147831 6.548614 6.550357 8.821306 6.510534 6.534362 4.176430 7.378846 2.171186 8.805475 1.106190 8.013706 8.147515 7.192796 5.860127 6.356565 7.400093 9.324507 8.691174 9.607100 6.569504 5.511593 7.240639 7.398357 7.134009 2.551440 2.538580 9.519948 8.976475 9.187436 0.000000 5.766761 2.726954 6.148487 3.998244 4.814178 4.577373 6.242228 6.071576 5.112940 5.749874 7.540665 5.438938 5.489985 3.608930 6.808461 2.183747 8.183610 1.103963 6.562687 7.138445 5.675523 4.307908 5.809838 6.644882 7.927851 7.551362 8.372990 5.759381 4.356984 6.042027 6.708052 6.832346 3.105797 2.550083 8.976622 8.457749 8.364538 1.790006 0.000000 5.857415 2.800897 6.750323 2.828622 4.951896 4.208410 6.186983 5.568888 5.402176 5.093107 7.505222 4.811796 5.818119 3.016330 7.053021 2.179173 8.326602 1.102934 6.589825 6.519690 6.225700 4.704357 4.826184 6.048250 8.119149 7.461013 8.181158 4.796698 3.863431 5.565112 7.231267 6.960570 2.509481 3.108060 9.188794 8.365755 8.603466 1.789510 1.798486 0.000000 0.4274860 0.3804890 0.2461620 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= 219 219 219 220 220 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 11628 NPrTT= 58414 LenC2= 10653 LenP2D= 34074. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 2.43D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 218 219 219 219 219 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -879.252782469004 -879.084905464275 0.167877004729 -879.547518904719 -0.462613440443 -879.589834185902 -0.042315281183 -879.728763704784 -0.138929518882 -879.742791097310 -0.014027392526 -879.743603862629 -0.000812765319 -879.743690792669 -0.000086930040 -879.743694026087 -0.000003233417 -879.743992295418 -0.000298269331 -879.743992796010 -0.000000500592 -879.743992752920 0.000000043090 -879.743992815014 -0.000000062094 -879.743992823213 -0.000000008198 -879.743992823433 -0.000000000220 -879.743992823524 -0.000000000091 -879.743992823503 0.000000000021 -879.743992824 17 8.762272327510e+02 -5.091347447252e+03 1.817547040701e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399646. IVT= 171846 IEndB= 171846 NGot= 402653184 MDV= 84948739 LenX= 84948739 LenY= 84898122 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.03178688e-01 -2.56968320e-04 2.84244452e-04 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 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001368280 0.017952061 -0.007645189 0.001336551 -0.017954358 0.007646729 0.006331537 -0.052664157 0.036669317 0.006424289 0.052651563 -0.036674328 0.010800068 -0.031499502 -0.012902031 0.010861573 0.031489747 0.012906791 0.005263512 -0.001792391 0.001548846 0.005264636 0.001791641 -0.001548124 -0.007524272 0.007148617 0.019450772 -0.007534878 -0.007137617 -0.019452234 0.001163126 -0.007158643 0.000833095 0.001175320 0.007153600 -0.000833659 -0.003204443 0.054762893 -0.010499214 -0.003301510 -0.054764223 0.010501845 -0.006862516 0.005059174 -0.004809587 -0.006875165 -0.005045997 0.004814948 0.005836247 -0.010114301 0.000662410 0.005860708 0.010109242 -0.000669927 -0.005489185 -0.000319338 -0.002976069 -0.005490717 0.000331072 0.002975664 -0.001438356 0.006303757 -0.006806001 0.000088093 -0.003493607 -0.003174935 -0.001449929 -0.006300082 0.006807558 0.000091367 0.003492571 0.003177436 -0.000373234 -0.003327803 0.003585796 -0.003937285 -0.000894122 -0.004229794 0.005901878 0.001344190 -0.003574918 -0.000368330 0.003326480 -0.003586287 -0.003940253 0.000895059 0.004224850 0.005897973 -0.001355560 0.003574222 -0.000893222 -0.002286111 -0.000929776 -0.002295392 -0.007843805 0.000895475 -0.000890111 0.002289551 0.000929747 -0.002281422 0.007847681 -0.000896690 -0.004635128 -0.003597063 -0.002565809 0.000837841 0.003616809 -0.004765747 -0.000959875 0.000133712 0.001680518 -0.004628742 0.003604905 0.002567374 0.000833608 -0.003619346 0.004766130 -0.000962641 -0.000136299 -0.001679205 0.054764223 0.013009604 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -879.766214314078 -879.766232383495 -0.000018069418 -879.766231139259 0.000001244237 -879.766232628271 -0.000001489013 -879.766232657674 -0.000000029403 -879.766232664307 -0.000000006632 -879.766232665557 -0.000000001250 -879.766232665587 -0.000000000030 -879.766232665604 -0.000000000018 -879.766232666 9 8.755820221472e+02 -5.063377218119e+03 1.803977223672e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399646. IVT= 171846 IEndB= 171846 NGot= 402653184 MDV= 84948739 LenX= 84948739 LenY= 84898122 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 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 -18.793906 -18.793891 -18.740461 -18.740427 -14.062956 -14.062911 -10.039906 -10.039872 -9.950768 -9.950748 -9.935500 -9.935488 -9.913883 -9.913817 -9.888487 -9.888481 -9.887469 -9.887456 -1.013471 -0.998515 -0.934562 -0.920228 -0.917871 -0.790657 -0.754462 -0.699379 -0.695044 -0.670935 -0.638868 -0.636340 -0.594990 -0.575748 -0.571377 -0.553443 -0.518965 -0.481437 -0.477715 -0.457266 -0.432131 -0.427245 -0.420860 -0.414280 -0.407310 -0.401962 -0.396592 -0.392793 -0.386502 -0.380955 -0.369293 -0.354280 -0.353361 -0.352013 -0.342014 -0.340586 -0.337671 -0.324679 -0.321697 -0.319444 -0.317026 -0.305301 -0.293205 -0.291145 -0.288760 -0.281021 -0.246065 -0.241415 -0.237812 -0.228405 -0.216267 -0.196598 -0.008961 -0.000358 0.043714 0.056743 0.064689 0.081682 0.085493 0.092197 0.095569 0.103410 0.106576 0.107289 0.114247 0.115972 0.122280 0.134353 0.140490 0.140808 0.146229 0.154104 0.157958 0.163500 0.166368 0.166565 0.170061 0.172888 0.174687 0.181294 0.181551 0.188199 0.196474 0.199828 0.200466 0.204052 0.211131 0.211336 0.236139 0.240021 0.246536 0.253379 0.259394 0.261570 0.270712 0.273541 0.278435 0.281429 0.284602 0.296068 0.297951 0.303695 0.318061 0.321968 0.325467 0.332514 0.346224 0.347300 0.364080 0.365329 0.371489 0.372579 0.373474 0.406557 0.425737 0.429943 0.430745 0.451224 0.451380 0.465747 0.471324 0.476578 0.486179 0.497683 0.512695 0.518535 0.529528 0.548377 0.562792 0.570504 0.595846 0.640348 0.645347 0.690883 0.726133 0.728381 0.746466 0.767330 0.786265 0.805674 0.812739 0.831629 0.849615 0.851415 0.865366 0.876472 0.876593 0.898198 0.913723 0.920128 0.929675 0.932250 0.959254 0.959926 0.991701 1.007611 1.017498 1.038500 1.045058 1.047525 1.073450 1.080314 1.085716 1.091555 1.095061 1.103346 1.115387 1.127984 1.128194 1.143987 1.145024 1.168766 1.169744 1.202981 1.206031 1.267218 1.268673 1.306426 1.316076 1.348615 1.384528 1.385072 1.528729 1.544028 1.704017 1.722094 1.752625 1.777478 22.362034 22.377533 22.463659 22.492991 22.500642 22.576825 22.612743 22.615980 22.621781 22.647860 22.663741 22.670819 31.498017 31.508454 41.524420 41.532897 41.570396 41.571029 29.115966 29.115973 29.117487 29.117496 22.046626 22.046089 15.958898 15.958936 15.959829 15.959828 15.957128 15.958014 15.959716 15.958303 15.956845 15.956858 15.956336 15.957087 2.274437 2.458602 2.214314 2.758825 2.733097 2.059892 1.393859 1.536438 1.544543 1.526604 1.550933 1.477505 1.758237 1.562314 1.460243 1.551193 1.467642 1.611466 1.623178 1.408019 1.392898 1.142649 1.138889 1.178270 1.388981 1.305323 1.309801 1.382790 2.090053 2.085125 1.185683 1.396191 1.117117 1.385970 1.237863 1.271273 1.273920 1.261715 1.406942 1.210420 1.393316 1.306868 1.303114 1.792203 1.840864 1.359686 2.285133 2.277126 2.203478 2.359853 2.299988 2.178754 2.413537 2.427296 2.029031 2.274056 2.456728 1.311515 1.247967 1.110682 1.248179 1.239600 1.233426 1.398787 1.091531 1.187754 1.612483 1.431813 1.619034 1.519540 1.509669 1.186734 1.061240 1.332379 1.142127 0.874341 1.024804 1.167971 1.152043 1.252168 1.248592 1.199009 1.472134 1.306472 1.252794 1.450990 1.916799 1.655665 1.532317 1.552406 1.400676 1.497380 1.276401 1.456679 1.343907 1.532574 1.485483 1.426634 1.653527 1.740944 2.054213 1.490706 1.966009 1.646832 1.756964 1.938542 1.845096 2.520695 2.207337 2.181531 1.893695 2.090851 1.993281 2.114787 2.505829 2.254487 2.853436 2.102211 2.255767 2.426832 2.785335 2.015847 2.055155 1.737944 1.827089 2.784649 2.133773 2.127516 2.041290 1.994059 2.283888 2.228417 2.197708 2.591274 2.377509 2.564065 2.452584 2.320509 2.581104 2.774153 2.534415 2.772696 2.810039 2.738320 2.933457 2.891666 2.978487 2.580937 2.664464 2.781783 2.885557 2.813293 3.035480 2.893749 3.034273 2.932203 2.884534 2.864472 2.917425 2.931986 2.747536 2.579281 2.563533 2.588708 2.608010 2.635629 2.637721 2.720902 2.703902 2.638905 2.706100 2.785132 2.699794 3.101723 2.794567 2.764758 3.044033 2.718730 3.029736 2.894536 2.904372 3.262747 3.924316 4.064634 5.069502 5.176691 5.308426 5.366627 57.396752 57.393347 57.416001 57.407037 57.408751 57.404583 57.397962 57.380682 57.380415 57.400770 57.388876 57.371895 80.094041 80.048454 105.848258 105.847555 105.839527 105.841951 8.755820221472D+02 PT3505.300S 2018-01-11T03:20:56.000+01:00 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 34 35 36 37 38 39 40 O O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.246075 -0.246080 -0.254685 -0.254668 -0.117795 -0.117755 -0.011613 -0.011606 -0.521354 -0.521397 -0.757113 -0.757139 0.305045 0.305055 -0.253270 -0.253273 -0.690181 -0.690182 0.203974 0.203968 0.258549 0.247236 0.258555 0.247233 0.231319 0.230346 0.219359 0.231327 0.230347 0.219370 0.226218 0.220313 0.226219 0.220312 0.220977 0.223448 0.265293 0.220980 0.223440 0.265305 0.00000 -14.06291 -10.03991 -10.03987 -9.95077 -9.95075 -9.93550 -9.93549 -9.91388 -9.91382 -9.88849 -9.88848 -9.88747 -9.88746 -1.01347 -0.99852 -0.93456 -0.92023 -0.91787 -0.79066 -0.75446 -0.69938 -0.69504 -0.67094 -0.63887 -0.63634 -0.59499 -0.57575 -0.57138 -0.55344 -0.51896 -0.48144 -0.47772 -0.45727 -0.43213 -0.42725 -0.42086 -0.41428 -0.40731 -0.40196 -0.39659 -0.39279 -0.38650 -0.38096 -0.36929 -0.35428 -0.35336 -0.35201 -0.34201 -0.34059 -0.33767 -0.32468 -0.32170 -0.31944 -0.31703 -0.30530 -0.29321 -0.29114 -0.28876 -0.28102 -0.24606 -0.24141 -0.23781 -0.22840 -0.21627 -0.19660 -0.00896 -0.00036 0.04371 0.05674 0.06469 0.08168 0.08549 0.09220 0.09557 0.10341 0.10658 0.10729 0.11425 0.11597 0.12228 0.13435 0.14049 0.14081 0.14623 0.15410 0.15796 0.16350 0.16637 0.16656 0.17006 0.17289 0.17469 0.18129 0.18155 0.18820 0.19647 0.19983 0.20047 0.20405 0.21113 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5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13238 0.85932 0.94909 0.89473 1.08211 1.18291 1.15653 0.27359 0.38693 0.36010 1.13238 0.85932 0.94907 0.89475 1.08152 1.18264 1.15742 0.27329 0.38678 0.36061 1.13251 0.85919 0.97072 0.85709 1.20193 1.06623 1.11733 0.43640 0.28864 0.36752 1.13251 0.85919 0.97073 0.85704 1.20179 1.06695 1.11675 0.43645 0.28892 0.36721 1.15913 0.83113 0.81542 0.71085 1.06698 0.94155 1.06974 0.21318 0.08846 0.22880 1.15913 0.83113 0.81544 0.71094 1.06802 0.94081 1.06936 0.21404 0.08778 0.22852 1.17435 0.81413 0.72308 0.57463 0.87319 0.85939 0.87252 0.08383 -0.00204 0.06454 1.17435 0.81413 0.72308 0.57462 0.87309 0.85943 0.87258 0.08367 -0.00201 0.06470 1.17432 0.81417 0.73135 0.65304 0.79176 0.98128 0.86181 0.05564 0.27294 0.12286 1.17432 0.81417 0.73135 0.65306 0.79186 0.98136 0.86162 0.05566 0.27296 0.12281 1.17424 0.81431 0.72307 0.71001 0.92005 0.88007 0.90874 0.22744 0.16281 0.21933 1.17424 0.81431 0.72307 0.71000 0.91997 0.88013 0.90876 0.22738 0.16285 0.21935 1.17449 0.81437 0.80059 0.12329 0.81770 0.85136 0.80655 0.10211 0.06695 0.11141 1.17449 0.81437 0.80058 0.12345 0.81757 0.85143 0.80662 0.10188 0.06709 0.11137 1.17445 0.81420 0.75161 0.60261 0.79972 0.81015 0.96150 0.11312 0.08734 0.13519 1.17445 0.81420 0.75159 0.60265 0.79989 0.80989 0.96158 0.11315 0.08730 0.13525 1.17423 0.81440 0.72812 0.67260 0.92108 0.89064 0.90557 0.21635 0.16074 0.18439 1.17423 0.81440 0.72813 0.67257 0.92111 0.89071 0.90546 0.21641 0.16082 0.18424 0.51559 0.27575 0.51559 0.27575 0.50755 0.23619 0.51466 0.23991 0.50755 0.23618 0.51465 0.23988 0.51024 0.26501 0.51182 0.25902 0.51108 0.27488 0.51024 0.26501 0.51182 0.25904 0.51108 0.27485 0.51041 0.25489 0.51625 0.26290 0.51039 0.25484 0.51624 0.26291 0.50723 0.27802 0.50883 0.26708 0.50807 0.24050 0.50723 0.27801 0.50883 0.26705 0.50808 0.24055 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 39 40 O O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.277680 -0.277762 -0.297560 -0.297540 -0.125215 -0.125153 -0.037632 -0.037652 -0.459173 -0.459165 -0.740064 -0.740062 0.331193 0.331156 -0.249877 -0.249958 -0.668128 -0.668074 0.208658 0.208659 0.256261 0.245431 0.256268 0.245476 0.224748 0.229164 0.214042 0.224744 0.229134 0.214068 0.234696 0.220856 0.234767 0.220842 0.214751 0.224097 0.251437 0.214753 0.224130 0.251364 0.00000 3.82255520e-01 -1.22623905e-03 -3.39957468e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9716 -0.0031 -0.0009 0.9716 -92.3046 -115.3809 -108.2772 -0.0238 0.0112 12.3378 13.0163 -10.0600 -2.9563 -0.0238 0.0112 12.3378 1.8589 -0.1392 -0.1151 -7.9573 -0.0390 -0.0724 14.1345 -0.0575 0.0242 -24.7118 -2546.4107 -2980.8692 -853.9378 0.4528 0.1840 0.0354 -179.8394 0.1267 -283.2742 -832.8586 -569.3807 -637.9049 -57.1964 0.0528 0.1174 0 -879.7662327 5.937E-9 6.009E-5 9.6773367,-7.4793703,-2.1979664,-0.017702,0.0082914,9.1728633 C01 [X(C12H22N2O4)] 0.3822555 -0.0012262 -0.00034 @ -0.000051901 0.000023509 0.000113626 0.000060885 0.000076648 0.000036239 -0.000105144 0.000126918 0.000103658 0.000096616 0.000027773 0.000094057 -0.000045911 0.000026569 0.000050943 0.000014286 0.000042049 0.000070751 -0.000010166 0.000007096 -0.000001539 0.000004755 -0.000002579 -0.000000838 0.000009397 0.000003211 -0.000005210 0.000027012 0.000003369 0.000050397 0.000000666 0.000017556 -0.000006808 -0.000000473 -0.000020926 0.000005668 0.000255858 -0.000200683 -0.000315837 -0.000245363 -0.000120112 -0.000215918 -0.000002667 0.000008877 -0.000013458 0.000018626 -0.000010099 0.000030193 -0.000008818 0.000017740 0.000012713 -0.000017557 -0.000015799 -0.000010113 -0.000002828 -0.000009105 0.000001851 -0.000000413 0.000008590 0.000000372 -0.000000700 -0.000001080 -0.000026676 0.000000563 -0.000000494 0.000013834 -0.000009608 0.000000030 0.000026385 -0.000013450 -0.000000320 -0.000006669 -0.000001662 0.000002101 0.000000334 -0.000004465 -0.000005793 0.000003588 0.000002238 -0.000000319 -0.000003336 0.000000647 -0.000000705 -0.000002201 -0.000004235 0.000002902 -0.000003177 -0.000000208 0.000002273 0.000002800 -0.000001807 -0.000009945 -0.000009474 0.000002825 -0.000002890 -0.000004409 0.000007449 0.000000473 0.000003337 0.000007553 -0.000001090 0.000009777 0.000000174 0.000007910 -0.000003996 0.000000198 0.000003632 -0.000006989 0.000005966 -0.000002873 -0.000003075 0.000001445 -0.000002154 0.000005147 0.000002410 -0.000002309 0.000002490 0.000007804 0.000000051 0.000001565 236.13939999999985 AuxInfo=1/0/N:17,18,11,12,15,16,9,10,7,8,13,14,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:11.3,12.3,15.1,16.1/rA:40OOO1O1NNCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;s5s7;s6s8;s7;s8;s1s3s5;s2s4s6;s1;s2;s15;s16;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000238800 EM64L-G09RevD.01 11-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C12H22N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 236.13939999999985 0 1 AuxInfo=1/0/N:17,18,11,12,15,16,9,10,7,8,13,14,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:11.3,12.3,15.1,16.1/rA:40OOO1O1NNCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;s5s7;s6s8;s7;s8;s1s3s5;s2s4s6;s1;s2;s15;s16;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14288.inp" -scrdir="/scratch/" chk=000238800-Freq.chk nprocshared=4 mem=3GB #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 000238800 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000374 0.000099 0.063618 0.018586 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.117763e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1504.0517398358 224 520 224 70 70 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 40 40 40 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 0 0 236.13939999999985 AuxInfo=1/0/N:17,18,11,12,15,16,9,10,7,8,13,14,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:11.3,12.3,15.1,16.1/rA:40OOO1O1NNCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;s5s7;s6s8;s7;s8;s1s3s5;s2s4s6;s1;s2;s15;s16;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.130262 0.000000 2.356547 4.111306 0.000000 4.110755 2.356528 5.644120 0.000000 2.302978 2.657417 2.336153 3.615463 0.000000 2.657506 2.302943 3.615474 2.336151 1.406356 0.000000 4.527315 4.726151 3.975774 4.922227 2.485731 2.895273 0.000000 4.725028 4.528501 4.921215 3.977018 2.895293 2.485725 1.567699 0.000000 3.701339 3.628172 2.890439 4.522896 1.477373 2.424362 1.557900 2.569953 0.000000 3.627024 3.701527 4.522073 2.890728 2.424395 1.477384 2.569961 1.557909 2.946302 0.000000 4.577532 5.689741 3.877827 5.888529 3.120181 3.700636 1.546768 2.584467 2.560100 3.207174 0.000000 5.689410 4.579666 5.888120 3.880023 3.700629 3.120155 2.584456 1.546771 3.207143 2.560104 3.934506 0.000000 1.396035 3.145798 1.260252 4.434657 1.390251 2.450365 3.534937 4.118742 2.513005 3.450940 3.663728 5.071664 0.000000 3.147352 1.396036 4.435459 1.260247 2.450304 1.390253 4.118613 3.534845 3.450767 2.513037 5.071632 3.663532 3.264940 0.000000 1.491837 4.299976 2.766479 5.422347 3.664317 4.149178 5.798084 6.134744 4.941065 5.049142 5.600593 7.163386 2.435752 4.530209 0.000000 4.298745 1.491850 5.422505 2.766470 4.149097 3.664282 6.136716 5.800161 5.051032 4.941383 7.164020 5.604492 4.527931 2.435784 5.237791 0.000000 2.492444 5.595820 3.311672 6.397439 4.401867 4.914055 6.070964 6.468653 5.523391 5.452107 5.481425 7.719180 3.201897 5.572535 1.531292 6.642908 0.000000 5.595354 2.492439 6.398070 3.313717 4.915145 4.403418 6.473300 6.076156 5.455603 5.526356 7.722560 5.488713 5.571031 3.202270 6.643202 1.531288 8.020616 0.000000 5.558034 5.452376 4.747714 5.681246 3.410079 3.836820 1.109560 2.176966 2.159294 3.502137 2.167895 2.670023 4.469006 4.926563 6.806931 6.792833 7.090603 6.918568 0.000000 5.450716 5.558993 5.679807 4.748789 3.836834 3.410067 2.176971 1.109558 3.502129 2.159285 2.670033 2.167920 4.926728 4.468947 6.789828 6.808698 6.912667 7.095878 2.590133 0.000000 3.924960 4.273638 2.412470 5.487888 2.090185 3.337031 2.209829 3.531778 1.101865 3.914757 2.713681 4.228626 2.557626 4.336711 4.916704 5.674094 5.411120 6.133920 2.594083 4.338026 0.000000 4.343629 3.396022 3.638945 4.388455 2.108352 2.729959 2.211801 2.898540 1.106094 3.390350 3.514989 2.964006 3.239095 3.378585 5.621324 4.658002 6.395355 4.777950 2.434504 3.924889 1.792550 0.000000 4.272821 3.925200 5.487299 2.412865 3.337061 2.090205 3.531781 2.209832 3.914751 1.101865 4.228656 2.713681 4.336872 2.557699 5.672650 4.917108 6.131226 5.414274 4.338026 2.594073 4.936265 4.165118 0.000000 3.393936 4.343073 4.387085 3.638492 2.730003 2.108377 2.898542 2.211797 3.390352 1.106092 2.964038 3.514987 3.378852 3.239212 4.654563 5.620375 4.773092 6.397134 3.924886 2.434476 4.165130 4.092415 1.792555 0.000000 4.953407 6.191528 3.718487 6.721412 3.564785 4.445606 2.199423 3.546926 2.816355 4.197902 1.105048 4.747832 3.870438 5.784136 5.797322 7.675396 5.623440 8.230261 2.499259 3.700792 2.522793 3.759849 5.255478 3.966145 0.000000 3.774591 5.389744 3.419136 5.566098 2.834850 3.366364 2.208984 2.892200 2.828946 2.940855 1.105440 4.379809 3.088442 4.750119 4.709697 6.861688 4.473270 7.619425 3.103641 3.021403 3.003458 3.887333 3.967701 2.387330 1.779998 0.000000 5.474957 6.561502 4.951150 6.443870 4.092333 4.432606 2.198557 2.810751 3.527079 3.604015 1.105671 4.131630 4.690024 5.786319 6.489136 8.006912 6.226789 8.509111 2.533356 2.440174 3.759444 4.371763 4.475839 3.282880 1.788903 1.786591 0.000000 6.191139 4.955304 6.720981 3.720690 4.445558 3.564710 3.546929 2.199438 4.197846 2.816332 4.747865 1.105044 5.784148 3.870197 7.674679 5.800996 8.227085 5.630709 3.700805 2.499336 5.255428 3.966070 2.522757 3.759840 5.659198 5.074542 4.807719 0.000000 5.390087 3.777234 5.566191 3.421679 3.366317 2.834838 2.892119 2.208974 2.940749 2.828980 4.379746 1.105439 4.750053 3.088230 6.862240 4.714420 7.617402 4.480986 3.021310 3.103652 3.967582 2.387206 3.003527 3.887351 5.074439 4.752097 4.809116 1.779998 0.000000 6.561121 5.477388 6.443409 4.953464 4.432642 4.092334 2.810777 2.198557 3.604046 3.527083 4.131641 1.105672 5.786384 4.689834 8.006147 6.493682 8.505147 6.234972 2.440205 2.533353 4.475871 3.282928 3.759427 4.371754 4.807685 4.809181 4.195208 1.788898 1.786587 0.000000 2.120686 4.459415 2.451129 5.986057 3.885774 4.630313 6.054660 6.600725 4.997244 5.681565 5.911493 7.549290 2.554049 4.971242 1.104152 5.349683 2.188072 6.690580 6.970910 7.338285 4.777251 5.603045 6.384797 5.400176 5.929773 5.141332 6.888128 8.166441 7.146173 8.317351 0.000000 2.048869 4.355454 3.766208 5.323141 4.320605 4.521021 6.566977 6.700061 5.705465 5.451920 6.480715 7.629029 3.264669 4.610581 1.101910 5.025401 2.196913 6.519578 7.599735 7.363774 5.806713 6.279342 5.891250 5.104835 6.778212 5.569450 7.329258 8.019966 7.280532 8.552043 1.809652 0.000000 4.458222 2.120723 5.986083 2.449918 4.629720 3.884984 6.601326 6.055202 5.682459 4.996285 7.548655 5.913737 4.969094 2.553935 5.349882 1.104151 6.690671 2.188075 7.339770 6.971019 6.385467 5.402447 4.776308 5.600863 8.166016 7.144541 8.316641 5.931815 5.144497 6.890909 5.644726 4.956615 0.000000 4.352918 2.048886 5.322791 3.765629 4.520514 4.320036 6.701759 6.568613 5.453862 5.704997 7.628940 6.484602 4.607276 3.264591 5.024141 1.101910 6.518155 2.196894 7.366818 7.600885 5.892795 5.108877 5.806334 6.277241 8.020081 7.278894 8.552007 6.781766 5.574408 7.334035 4.955195 4.764389 1.809640 0.000000 3.445369 6.451971 4.118538 7.334351 5.441232 5.971180 7.142723 7.574429 6.547794 6.545078 6.502966 8.818152 4.176152 6.536322 2.171214 7.379192 1.106191 8.805943 8.142321 8.007529 6.353795 7.398912 7.190003 5.854980 6.561884 5.503593 7.231862 9.321480 8.689621 9.603338 2.551485 2.538624 7.399152 7.133281 0.000000 2.726943 5.767124 3.995746 6.147666 4.575165 4.812499 6.064889 6.236066 5.745835 5.108312 5.430010 7.535895 3.608439 5.491353 2.183744 6.808263 1.103961 8.183856 7.131563 6.555006 5.805702 6.642024 5.671898 4.301674 5.750673 4.347710 6.031893 7.923359 7.548182 8.367450 3.105789 2.550116 6.708239 6.831036 1.790010 0.000000 2.800867 5.856827 2.825451 6.749294 4.206220 4.950406 5.563032 6.182043 5.089068 5.398859 4.804254 7.501075 3.015778 5.818675 2.179139 7.051788 1.102931 8.325659 6.513493 6.583993 4.821791 6.045068 6.223204 4.700440 4.788820 3.855943 5.557021 8.115390 7.457865 8.176284 2.509415 3.108046 7.230473 6.958267 1.789517 1.798483 0.000000 6.450881 3.445352 7.334722 4.120150 5.972038 5.442447 7.579068 7.147830 6.548614 6.550358 8.821306 6.510535 6.534363 4.176430 7.378845 2.171185 8.805475 1.106190 8.013706 8.147515 7.192796 5.860127 6.356565 7.400093 9.324507 8.691174 9.607099 6.569505 5.511593 7.240639 7.398357 7.134008 2.551440 2.538580 9.519948 8.976475 9.187436 0.000000 5.766761 2.726953 6.148486 3.998243 4.814177 4.577373 6.242229 6.071576 5.112940 5.749874 7.540665 5.438938 5.489985 3.608930 6.808460 2.183747 8.183609 1.103962 6.562687 7.138445 5.675522 4.307908 5.809838 6.644881 7.927851 7.551361 8.372990 5.759381 4.356984 6.042026 6.708052 6.832346 3.105797 2.550083 8.976621 8.457748 8.364538 1.790006 0.000000 5.857415 2.800897 6.750323 2.828623 4.951896 4.208410 6.186983 5.568888 5.402177 5.093107 7.505222 4.811796 5.818119 3.016331 7.053021 2.179174 8.326602 1.102934 6.589825 6.519690 6.225700 4.704357 4.826184 6.048249 8.119149 7.461013 8.181158 4.796698 3.863431 5.565111 7.231267 6.960570 2.509481 3.108060 9.188794 8.365755 8.603467 1.789510 1.798486 0.000000 C12H22N2O4 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 0 0 236.13939999999985 AuxInfo=1/0/N:17,18,11,12,15,16,9,10,7,8,13,14,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)/CRV:11.3,12.3,15.1,16.1/rA:40OOO1O1NNCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;;s7;s5s7;s6s8;s7;s8;s1s3s5;s2s4s6;s1;s2;s15;s16;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4274860 0.3804890 0.2461620 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= 11628 NPrTT= 58414 LenC2= 10653 LenP2D= 34074. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 2.43D-03 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 219 219 219 219 219 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -879.269859330002 -878.941878687841 0.327980642161 -879.544707198274 -0.602828510433 -879.623609992071 -0.078902793796 -879.745402271645 -0.121792279574 -879.764717006769 -0.019314735124 -879.765882693809 -0.001165687040 -879.766006108906 -0.000123415096 -879.766010304569 -0.000004195664 -879.766185249897 -0.000174945328 -879.766185401926 -0.000000152029 -879.766185081268 0.000000320657 -879.766186474956 -0.000001393687 -879.766186492450 -0.000000017495 -879.766186493645 -0.000000001194 -879.766186493779 -0.000000000134 -879.766186493805 -0.000000000027 -879.766186494 17 8.755821896468e+02 -5.063377518623e+03 1.803977402647e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400022. IVT= 172222 IEndB= 172222 NGot= 402653184 MDV= 84948363 LenX= 84948363 LenY= 84897746 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= 25200 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323239484. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.08D-14 1.00D-09 XBig12= 1.78D+02 6.53D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.08D-14 1.00D-09 XBig12= 7.31D+01 2.19D+00. 120 vectors produced by pass 2 Test12= 1.08D-14 1.00D-09 XBig12= 1.50D-01 7.12D-02. 120 vectors produced by pass 3 Test12= 1.08D-14 1.00D-09 XBig12= 3.70D-05 7.51D-04. 61 vectors produced by pass 4 Test12= 1.08D-14 1.00D-09 XBig12= 4.74D-09 5.59D-06. 3 vectors produced by pass 5 Test12= 1.08D-14 1.00D-09 XBig12= 5.64D-13 6.16D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 544 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 170.792 -0.002 165.441 5.381 -0.016 134.254 264.726 -0.061 241.331 38.162 -0.114 252.491 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3125.400S 2018-01-11T03:34:10.000+01:00 -18.79389 -18.79387 -18.74046 -18.74043 -14.06296 -14.06292 -10.03990 -10.03987 -9.95076 -9.95074 -9.93551 -9.93550 -9.91388 -9.91382 -9.88849 -9.88848 -9.88746 -9.88745 -1.01347 -0.99851 -0.93457 -0.92023 -0.91787 -0.79066 -0.75446 -0.69938 -0.69504 -0.67093 -0.63887 -0.63634 -0.59499 -0.57575 -0.57138 -0.55344 -0.51896 -0.48144 -0.47771 -0.45727 -0.43213 -0.42724 -0.42085 -0.41428 -0.40730 -0.40196 -0.39659 -0.39279 -0.38650 -0.38096 -0.36929 -0.35428 -0.35336 -0.35202 -0.34201 -0.34058 -0.33767 -0.32468 -0.32170 -0.31945 -0.31702 -0.30530 -0.29320 -0.29114 -0.28876 -0.28102 -0.24606 -0.24141 -0.23781 -0.22840 -0.21627 -0.19660 -0.00896 -0.00036 0.04371 0.05675 0.06469 0.08167 0.08549 0.09221 0.09557 0.10340 0.10658 0.10728 0.11424 0.11597 0.12228 0.13434 0.14048 0.14081 0.14623 0.15410 0.15796 0.16350 0.16636 0.16655 0.17004 0.17289 0.17468 0.18129 0.18154 0.18819 0.19647 0.19983 0.20047 0.20405 0.21113 0.21133 0.23614 0.24002 0.24654 0.25336 0.25938 0.26156 0.27072 0.27356 0.27843 0.28144 0.28461 0.29607 0.29794 0.30368 0.31807 0.32197 0.32547 0.33250 0.34623 0.34730 0.36409 0.36532 0.37151 0.37256 0.37347 0.40653 0.42575 0.42996 0.43074 0.45119 0.45134 0.46572 0.47133 0.47657 0.48612 0.49767 0.51269 0.51854 0.52955 0.54841 0.56280 0.57053 0.59584 0.64035 0.64537 0.69092 0.72613 0.72838 0.74648 0.76731 0.78627 0.80573 0.81276 0.83163 0.84961 0.85139 0.86537 0.87647 0.87659 0.89814 0.91371 0.92015 0.92969 0.93224 0.95925 0.95991 0.99171 1.00761 1.01752 1.03849 1.04505 1.04751 1.07345 1.08032 1.08572 1.09156 1.09507 1.10334 1.11539 1.12800 1.12820 1.14399 1.14503 1.16876 1.16974 1.20298 1.20603 1.26722 1.26868 1.30644 1.31608 1.34865 1.38452 1.38509 1.52875 1.54401 1.70401 1.72209 1.75268 1.77748 22.36203 22.37753 22.46366 22.49300 22.50065 22.57682 22.61274 22.61599 22.62179 22.64786 22.66374 22.67082 31.49801 31.50845 41.52443 41.53292 41.57040 41.57103 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 39 40 O O O O N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.277677 -0.277761 -0.297553 -0.297530 -0.125098 -0.125053 -0.037281 -0.037278 -0.459520 -0.459536 -0.740124 -0.740137 0.331115 0.331079 -0.249797 -0.249874 -0.668242 -0.668183 0.208563 0.208568 0.256313 0.245511 0.256323 0.245564 0.224749 0.229164 0.214042 0.224747 0.229136 0.214070 0.234664 0.220842 0.234735 0.220827 0.214754 0.224114 0.251470 0.214754 0.224145 0.251395 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 O O O O N N C C C C C C C C C C C C -0.277677 -0.277761 -0.297553 -0.297530 -0.125098 -0.125053 0.171282 0.171290 0.042304 0.042351 -0.072170 -0.072184 0.331115 0.331079 0.205708 0.205688 0.022096 0.022112 0.00000 2.14419891e-03 3.82075199e-01 -4.13299367e-05 1.70792115e+02 -1.57684784e-03 1.65440701e+02 5.38092026e+00 -1.57997521e-02 1.34253820e+02 -12.2498 -6.7871 -0.0006 0.0002 0.0005 6.0639 29.8452 31.1895 43.6159 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.5628 31.1044 43.5820 53.6232 80.0340 83.0131 85.9847 100.8885 113.3743 115.3112 148.2053 190.1700 195.9483 202.0271 217.4592 225.1918 271.9483 296.9765 321.3754 326.4482 344.4620 359.9703 402.1334 408.6500 426.0279 439.5798 442.1303 510.9319 523.9148 593.9661 636.6510 673.6221 688.4134 721.9193 739.1761 751.8979 792.6178 809.5309 820.7648 839.1618 844.2735 895.4716 897.3365 946.5952 968.2483 997.0488 1006.1703 1009.4703 1029.1275 1053.9336 1060.2585 1093.7757 1095.7014 1111.9469 1122.9839 1140.1380 1144.7727 1155.3799 1156.0768 1192.5673 1220.4575 1246.1685 1279.0750 1280.8748 1281.8345 1291.9927 1317.6477 1333.6039 1340.0268 1342.3139 1347.7531 1353.2820 1386.3293 1386.4907 1391.3610 1393.0772 1393.9922 1395.3757 1455.3337 1456.7083 1459.8782 1462.9816 1462.9971 1464.8923 1476.0913 1477.0660 1482.7823 1483.5874 1485.5100 1485.5709 1625.6634 1629.9311 2977.3789 2978.8321 2979.1675 2982.7395 2989.6940 2989.7800 3006.3176 3007.0740 3027.7829 3028.3173 3071.7509 3073.6144 3076.0437 3077.4459 3084.7299 3084.8772 3090.8010 3090.8071 3096.1857 3096.3502 3116.9761 3117.0473 3.6675 3.7465 2.8850 2.6138 5.7665 3.5038 5.1473 6.3079 2.9967 4.9232 2.6725 1.3598 1.5258 1.1058 1.2015 1.5713 2.3274 2.3735 3.4214 3.0682 3.5594 2.6629 4.8988 1.8156 3.5998 4.6368 3.7453 3.3998 4.4979 3.9174 4.9522 10.6427 10.9963 3.5178 2.7164 2.5700 1.4133 1.3055 2.4916 3.1686 2.5981 2.4324 1.8433 1.7941 1.7639 2.1159 2.4250 1.6596 1.8362 2.5668 3.6917 2.1528 2.1433 2.2931 4.3230 1.1942 2.4536 1.6609 1.6620 2.5919 1.3762 2.8620 1.5393 1.1111 1.4414 1.3034 1.4593 1.6514 1.3521 1.3333 1.3616 1.3735 1.2782 1.2985 2.3321 1.9220 1.2605 1.4776 1.1000 1.1110 1.0805 1.0511 1.0515 1.0810 1.0511 1.0447 1.0614 1.0567 1.0531 1.0531 8.9553 9.3518 1.0795 1.0389 1.0384 1.0787 1.0359 1.0359 1.0671 1.0694 1.0594 1.0596 1.0993 1.0987 1.0997 1.0992 1.0972 1.0971 1.1032 1.1032 1.0980 1.0978 1.1061 1.1061 0.0019 0.0021 0.0032 0.0044 0.0218 0.0142 0.0224 0.0378 0.0227 0.0386 0.0346 0.0290 0.0345 0.0266 0.0335 0.0469 0.1014 0.1233 0.2082 0.1926 0.2488 0.2033 0.4667 0.1786 0.3850 0.5279 0.4314 0.5229 0.7274 0.8143 1.1826 2.8453 3.0704 1.0802 0.8744 0.8560 0.5231 0.5041 0.9889 1.3147 1.0911 1.1492 0.8745 0.9472 0.9743 1.2393 1.4465 0.9964 1.1458 1.6799 2.4451 1.5174 1.5161 1.6704 3.2120 0.9146 1.8945 1.3063 1.3087 2.1719 1.2077 2.6186 1.4838 1.0740 1.3954 1.2819 1.4927 1.7304 1.4305 1.4155 1.4572 1.4821 1.4474 1.4707 2.6600 2.1976 1.4431 1.6951 1.3726 1.3891 1.3567 1.3255 1.3259 1.3668 1.3493 1.3429 1.3749 1.3703 1.3692 1.3693 13.9442 14.6381 5.6380 5.4313 5.4303 5.6541 5.4555 5.4558 5.6825 5.6977 5.7222 5.7252 6.1114 6.1155 6.1308 6.1337 6.1516 6.1516 6.2093 6.2093 6.2018 6.2012 6.3314 6.3320 0.2662 1.0854 0.4743 0.1516 2.4903 0.8530 2.5200 1.6283 0.9914 0.0616 0.5590 1.3067 0.6782 0.0916 2.0799 1.7169 4.3180 4.1111 25.8261 3.2741 2.4039 11.0705 3.2232 3.2566 14.9958 0.0005 0.5466 1.8141 3.9409 3.4440 6.8613 17.0056 8.6643 0.2928 20.6811 8.6988 11.9167 0.0973 2.0492 14.4865 0.2842 10.2141 0.5354 11.6390 11.0336 24.9481 14.7678 1.1939 7.2059 251.5749 93.0155 12.0563 41.8248 118.0941 51.8479 1.1368 69.2740 18.8478 30.7601 59.1531 89.3908 240.6794 1.3324 4.7586 11.5428 3.9536 1.9271 82.6549 5.1952 0.4337 24.4595 1.4256 84.0148 26.3922 134.9038 105.8723 23.6176 2.0074 54.4339 37.7801 13.3192 17.3681 18.1137 1.3088 35.6188 18.2960 5.7975 6.4803 14.2446 18.2012 559.7071 35.8309 17.1806 0.5664 34.9171 32.4630 41.5263 0.4240 90.2966 20.6601 1.3364 60.5961 2.2102 90.9948 3.7030 58.1221 18.2921 60.4237 1.2372 1.0987 7.9602 2.1584 12.2960 49.7183 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.05 -0.01 -0.01 -0.06 -0.02 0.01 0.03 0.00 0.00 -0.02 -0.01 0.00 -0.02 -0.07 0.02 0.01 -0.07 0.00 -0.02 -0.07 0.01 0.03 -0.07 -0.02 -0.05 -0.07 0.01 0.05 -0.07 -0.01 0.00 -0.07 0.07 0.02 -0.05 -0.08 0.02 -0.02 0.00 -0.03 -0.03 0.00 0.15 0.08 -0.06 -0.15 0.07 0.06 0.09 0.22 -0.06 -0.10 0.20 0.05 -0.04 -0.07 0.00 0.06 -0.07 -0.01 -0.07 -0.06 0.04 -0.06 -0.06 -0.02 0.07 -0.07 -0.03 0.06 -0.09 0.03 -0.03 -0.07 0.09 0.02 -0.07 0.08 0.02 -0.07 0.07 0.05 -0.05 -0.10 -0.01 -0.05 -0.09 0.01 -0.05 -0.08 0.19 0.06 -0.07 0.21 0.07 -0.08 -0.18 0.05 0.07 -0.21 0.06 0.08 0.16 0.29 -0.10 0.04 0.25 -0.04 0.02 0.23 -0.04 -0.16 0.26 0.08 -0.06 0.22 0.03 -0.03 0.21 0.02 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