Gaussian 09 GINC-KIMIK2021 CBGUSER 000065422 EM64L-G09RevD.01 29-May-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 308.20359999999977 0 1 AuxInfo=1/0/N:20,22,19,17,18,15,16,21,13,24,23,9,10,8,11,7,14,12,6,5,4,3,2,1/CRV:1.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.1,24.1/rA:44O1O1OONNC3C3C3C3C3C3CC3C3C3C3C3CC3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s6s9;s1s5s8;s5;s2s5s10;s8;s11s15;s9;s10;s13;s17s18;s6;s21;s3s19;s4s22;s13;s13;s15;s16;s17;s18;s19;s19;s6;s20;s21;s21;s22;s22;s23;s23;s24;s24;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9916.inp" -scrdir="/scratch/" chk=000065422.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 000065422 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R41 R42 R43 R44 R45 R46 1 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 13 13 13 15 15 16 17 17 18 18 19 19 19 20 21 21 21 22 22 22 23 23 24 24 12 14 23 43 24 44 12 13 14 11 21 33 8 9 10 12 15 11 17 14 18 16 19 25 26 16 27 28 20 29 20 30 23 31 32 34 22 35 36 24 37 38 39 40 41 42 1.2292 1.229 1.4215 0.9724 1.4214 0.9724 1.4071 1.459 1.4066 1.4167 1.4268 1.0104 1.4019 1.4176 1.4019 1.4795 1.4006 1.403 1.403 1.4799 1.4008 1.3931 1.5229 1.0965 1.0966 1.3918 1.0868 1.0854 1.3931 1.0851 1.3918 1.0867 1.5239 1.0976 1.0976 1.0862 1.523 1.097 1.0972 1.5239 1.097 1.0978 1.0946 1.0942 1.0939 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A75 A76 A77 A78 A79 A80 23 24 12 12 13 11 11 21 8 8 9 7 7 12 7 7 11 7 7 14 6 6 9 1 1 5 5 5 5 19 19 25 2 2 5 8 8 16 11 11 15 9 9 20 10 10 20 13 13 13 23 23 31 17 17 18 6 6 6 22 22 35 21 21 21 24 24 37 3 3 3 19 19 39 4 4 4 22 22 41 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 43 44 13 14 14 21 33 33 9 10 10 12 15 15 11 17 17 14 18 18 9 16 16 5 8 8 19 25 26 25 26 26 5 10 10 16 27 27 15 28 28 20 29 29 20 30 30 23 31 32 31 32 32 18 34 34 22 35 36 35 36 36 24 37 38 37 38 38 19 39 40 39 40 40 22 41 42 41 42 42 107.5828 107.0595 117.2522 125.5051 117.2427 122.6818 118.7319 117.9337 118.9859 122.0116 119.0024 119.9281 120.7451 119.3268 119.5872 119.5883 120.8244 119.9624 120.7217 119.3159 121.7192 117.6439 120.6368 124.4553 119.2631 116.2805 112.5263 109.1876 109.0761 109.5732 109.535 106.7749 124.7119 119.0512 116.2354 119.9934 121.3489 118.6577 120.0516 123.1432 116.8051 120.629 123.1507 116.2192 120.001 121.4162 118.5827 112.8059 110.1796 110.0024 109.1489 109.3807 105.0273 120.0576 120.0026 119.9397 112.523 110.2453 110.5782 107.5159 107.818 107.9947 112.8094 109.6863 110.0399 109.2857 109.0348 105.7364 108.7626 108.6721 108.2262 111.5378 110.9884 108.5704 108.7671 107.9554 108.5602 111.7511 110.7721 108.9423 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 43 43 43 44 44 44 13 13 14 14 12 12 12 14 14 14 12 12 13 13 21 21 33 33 11 11 11 33 33 33 9 9 10 10 8 8 10 10 8 8 9 9 7 7 15 15 7 7 12 12 7 7 17 17 7 7 11 11 7 7 18 18 7 7 14 14 6 6 9 9 5 5 5 25 25 25 26 26 26 8 8 27 27 9 9 29 29 10 10 30 30 13 13 13 31 31 31 32 32 32 6 6 6 35 35 35 36 36 36 21 21 21 37 37 37 38 38 38 3 3 3 4 4 4 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 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 24 24 24 12 12 12 12 13 13 13 13 13 13 14 14 14 14 11 11 11 11 21 21 21 21 21 21 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 15 15 15 15 11 11 11 11 17 17 17 17 14 14 14 14 18 18 18 18 16 16 16 16 19 19 19 19 19 19 19 19 19 16 16 16 16 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 19 39 40 22 41 42 1 8 1 8 19 25 26 19 25 26 2 10 2 10 9 16 9 16 22 35 36 22 35 36 12 15 12 15 11 17 11 17 14 18 14 18 1 5 1 5 16 27 16 27 6 16 6 16 20 29 20 29 2 5 2 5 20 30 20 30 15 28 15 28 23 31 32 23 31 32 23 31 32 11 28 11 28 18 34 18 34 17 34 17 34 3 39 40 3 39 40 3 39 40 24 37 38 24 37 38 24 37 38 4 41 42 4 41 42 4 41 42 61.4234 -60.1814 -177.9046 -179.553 59.0119 -58.9422 3.6647 -176.7248 -176.324 3.2864 -88.9794 149.1268 32.7874 91.0103 -30.8835 -147.2229 176.2792 -3.2597 -3.7095 176.7515 -179.9657 0.002 -9.4233 170.5444 -178.9866 60.9987 -58.3542 10.3996 -109.6152 131.032 -179.9764 0.0267 -0.1206 179.8826 -0.058 179.899 -179.9183 0.0387 0.1474 -179.8539 -179.9968 0.0019 178.1726 -1.4592 -1.8305 178.5377 0.0165 179.986 -179.9804 -0.0109 -179.9861 0.0471 0.0575 -179.9094 -0.0476 179.5642 179.9089 -0.4793 -178.1594 1.407 1.8419 -178.5916 -0.0345 -179.9436 179.9641 0.0551 -179.9718 -0.0899 -0.0037 179.8782 -179.1899 -56.9374 58.3877 -57.5149 64.7376 -179.9373 59.3043 -178.4432 -63.1181 -0.0283 -179.9175 -179.9986 0.1122 0.0151 179.9225 -179.6226 0.2848 0.0261 -179.8814 179.9377 0.0301 -179.2737 -59.4343 61.7717 57.8965 177.7359 -61.0581 -56.5034 63.336 -175.458 60.8106 -177.1158 -61.1958 -177.6084 -55.5349 60.3852 -61.3954 60.6782 176.5982 -179.2745 -60.189 61.4882 58.4268 177.5123 -60.8105 -56.7036 62.3819 -175.9409 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 254 264 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 44 44 44 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= 17020 NPrTT= 87300 LenC2= 13630 LenP2D= 42665. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 2.04D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 254 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00137 0.00322 0.00452 0.00463 0.00509 0.00752 0.01197 0.01319 0.01352 0.01398 0.01418 0.01466 0.01516 0.01750 0.01772 0.01890 0.01957 0.02011 0.02030 0.02070 0.02104 0.02135 0.02136 0.02155 0.02159 0.02185 0.02188 0.03515 0.03800 0.04211 0.04363 0.04486 0.04534 0.04848 0.04957 0.05353 0.05412 0.05567 0.05628 0.05931 0.06083 0.08088 0.08510 0.09270 0.09476 0.11014 0.11885 0.12109 0.12341 0.12746 0.12772 0.13455 0.14052 0.15185 0.15939 0.16000 0.16000 0.16002 0.16031 0.16250 0.17142 0.21088 0.21665 0.21964 0.21968 0.22059 0.22104 0.22292 0.22480 0.22586 0.23773 0.24264 0.24767 0.24861 0.24988 0.24999 0.25008 0.25100 0.25468 0.27539 0.29811 0.30012 0.30198 0.30366 0.32928 0.33679 0.33936 0.33958 0.33985 0.34020 0.34033 0.34056 0.34101 0.34226 0.34295 0.34327 0.34601 0.34786 0.35183 0.35216 0.35266 0.35386 0.35460 0.35985 0.37291 0.39673 0.40247 0.41947 0.42201 0.42472 0.42979 0.43619 0.43980 0.44156 0.45030 0.45304 0.45638 0.45895 0.46259 0.46620 0.48184 0.50188 0.52977 0.54390 0.85878 0.91423 RFO step: Lambda=-6.38251651D-08. 1 2 3 0.00117683 0.00000256 0.00000000 0.00000109 0.00000035 0.00000035 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 R41 R42 R43 R44 R45 R46 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 A75 A76 A77 A78 A79 A80 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 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 2.40227 2.39943 2.78144 1.87254 2.77750 1.87071 2.70232 2.80817 2.67974 2.61300 2.78136 1.92610 2.70638 2.72863 2.70842 2.78473 2.65889 2.76121 2.69994 2.81513 2.65276 2.68341 2.92036 2.08336 2.08506 2.66379 2.06959 2.06479 2.65145 2.07277 2.68078 2.06856 2.90959 2.08840 2.09376 2.06837 2.91010 2.09878 2.09632 2.89980 2.08756 2.09391 2.10193 2.08508 2.10111 2.10086 1.89427 1.91752 2.04607 2.17984 2.05693 2.17102 2.07295 2.02910 2.10528 2.09289 2.08501 2.11545 2.07990 2.08783 2.07277 2.06436 2.14605 2.10499 2.10629 2.07190 2.09819 2.10963 2.07535 2.08833 2.15910 2.03575 1.95486 1.86876 1.87180 1.92473 1.92079 1.92160 2.10602 2.13994 2.03722 2.12099 2.05864 2.10354 2.11206 2.09365 2.07741 2.11877 2.11118 2.05321 2.09468 2.06550 2.12301 1.94095 1.91939 1.89866 1.90415 1.91155 1.88838 2.09721 2.09320 2.09277 1.93623 1.92433 1.90851 1.91238 1.91552 1.86554 1.98018 1.90252 1.92619 1.89130 1.90125 1.85814 1.96134 1.93153 1.81828 1.92308 1.93438 1.89182 1.84851 1.93615 1.94258 1.93631 1.91616 1.88467 1.03235 -1.12574 3.12754 -3.10878 1.07193 -1.02704 -0.00804 3.13530 -3.12064 0.02269 -1.47834 2.69285 0.63078 1.63636 -0.47563 -2.53770 3.12104 -0.02449 0.00859 -3.13693 -3.11792 0.03019 -0.13467 3.01344 -3.03636 1.12507 -0.92122 0.25998 -1.86179 2.37511 -3.14072 -0.00385 0.00197 3.13883 0.00790 -3.13237 -3.13478 0.00813 -0.00384 3.13932 3.13883 -0.00119 3.13293 -0.01048 -0.00391 3.13586 -0.00159 -3.13731 3.13535 -0.00037 3.14137 -0.00661 -0.00161 3.13359 -0.00907 3.12531 3.13391 -0.01490 -3.13137 0.01425 0.00869 -3.12888 -0.00514 3.13915 3.13799 -0.00091 3.13655 -0.01719 0.00139 3.13084 3.12040 -1.05159 1.01367 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0.00002 -0.00012 -0.00005 -0.00024 -0.00025 0.00002 0.00000 -0.00002 -0.00001 -0.00002 0.00003 -0.00001 0.00005 -0.00004 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00009 -0.00008 0.00000 -0.00009 0.00011 -0.00012 0.00000 0.00003 0.00007 -0.00003 0.00004 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00003 0.00000 0.00003 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00004 0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00003 0.00023 -0.00015 -0.00004 -0.00004 0.00003 0.00001 0.00007 -0.00003 0.00005 -0.00007 -0.00003 -0.00002 0.00001 0.00011 -0.00001 -0.00009 0.00001 -0.00001 -0.00010 0.00005 -0.00010 0.00009 0.00007 0.00131 0.00133 0.00126 0.00262 0.00280 0.00275 0.00010 -0.00031 0.00038 -0.00003 -0.00148 -0.00150 -0.00158 -0.00174 -0.00175 -0.00184 -0.00025 -0.00030 0.00002 -0.00003 0.00061 0.00066 -0.00352 -0.00347 0.00130 0.00122 0.00114 0.00534 0.00526 0.00518 -0.00009 -0.00013 -0.00002 -0.00007 0.00056 0.00056 0.00050 0.00050 -0.00033 -0.00029 -0.00027 -0.00023 -0.00022 0.00021 -0.00017 0.00025 -0.00023 -0.00002 -0.00027 -0.00007 -0.00058 -0.00063 -0.00058 -0.00063 -0.00040 -0.00087 -0.00040 -0.00087 0.00043 0.00048 0.00039 0.00044 -0.00015 -0.00004 -0.00012 0.00000 0.00024 -0.00008 0.00029 -0.00003 0.00024 0.00019 0.00021 0.00032 0.00027 0.00029 0.00043 0.00038 0.00040 0.00015 0.00046 -0.00006 0.00025 0.00002 -0.00010 0.00048 0.00035 0.00026 0.00038 0.00014 0.00027 -0.00003 -0.00004 -0.00010 0.00001 0.00000 -0.00006 0.00000 -0.00002 -0.00007 -0.00069 -0.00057 -0.00058 -0.00046 -0.00034 -0.00035 -0.00046 -0.00034 -0.00035 0.00014 -0.00005 0.00003 0.00001 -0.00018 -0.00010 0.00005 -0.00014 -0.00006 2.40230 2.39940 2.78138 1.87249 2.77751 1.87067 2.70221 2.80820 2.67975 2.61310 2.78132 1.92614 2.70637 2.72855 2.70840 2.78470 2.65890 2.76124 2.69990 2.81504 2.65278 2.68332 2.92040 2.08333 2.08502 2.66375 2.06958 2.06480 2.65146 2.07273 2.68072 2.06855 2.90961 2.08835 2.09372 2.06835 2.91005 2.09882 2.09621 2.89973 2.08754 2.09393 2.10190 2.08506 2.10104 2.10083 1.89435 1.91748 2.04617 2.17985 2.05681 2.17097 2.07271 2.02885 2.10529 2.09290 2.08500 2.11544 2.07987 2.08786 2.07277 2.06441 2.14600 2.10498 2.10628 2.07193 2.09820 2.10962 2.07534 2.08842 2.15902 2.03575 1.95476 1.86887 1.87169 1.92473 1.92082 1.92167 2.10599 2.13998 2.03721 2.12098 2.05864 2.10355 2.11208 2.09364 2.07740 2.11874 2.11118 2.05324 2.09469 2.06549 2.12300 1.94096 1.91938 1.89867 1.90411 1.91157 1.88840 2.09720 2.09322 2.09277 1.93620 1.92456 1.90836 1.91234 1.91548 1.86557 1.98018 1.90259 1.92616 1.89135 1.90118 1.85811 1.96131 1.93154 1.81838 1.92307 1.93429 1.89183 1.84850 1.93605 1.94263 1.93621 1.91626 1.88473 1.03366 -1.12441 3.12879 -3.10616 1.07472 -1.02429 -0.00794 3.13499 -3.12027 0.02266 -1.47983 2.69135 0.62920 1.63462 -0.47738 -2.53954 3.12079 -0.02479 0.00862 -3.13696 -3.11731 0.03085 -0.13819 3.00997 -3.03505 1.12628 -0.92009 0.26532 -1.85653 2.38029 -3.14081 -0.00399 0.00194 3.13876 0.00846 -3.13181 -3.13428 0.00863 -0.00417 3.13903 3.13857 -0.00142 3.13271 -0.01028 -0.00408 3.13611 -0.00182 -3.13734 3.13508 -0.00044 3.14079 -0.00724 -0.00219 3.13296 -0.00946 3.12444 3.13351 -0.01577 -3.13094 0.01473 0.00908 -3.12844 -0.00529 3.13911 3.13788 -0.00091 3.13679 -0.01727 0.00168 3.13080 3.12064 -1.05141 1.01389 -1.08316 1.02798 3.09328 1.04031 -3.13173 -1.06644 0.00296 -3.12628 3.13833 0.00908 0.00292 -3.14119 -3.13123 0.00784 0.00461 -3.13447 -3.13989 0.00422 -3.12708 -0.96430 1.12956 1.03603 -3.08438 -0.99052 -1.02793 1.13485 -3.05448 1.20283 -2.97113 -0.93629 -2.95136 -0.84214 1.19270 -0.90794 1.20129 -3.04706 -3.11519 -1.01300 1.06885 1.05246 -3.12854 -1.04670 -0.96231 1.13988 -3.06146 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000011 0.007932 0.001177 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.203954e-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 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 13 13 13 15 15 16 17 17 18 18 19 19 19 20 21 21 21 22 22 22 23 23 24 24 12 14 23 43 24 44 12 13 14 11 21 33 8 9 10 12 15 11 17 14 18 16 19 25 26 16 27 28 20 29 20 30 23 31 32 34 22 35 36 24 37 38 39 40 41 42 1.2712 1.2697 1.4719 0.9909 1.4698 0.9899 1.43 1.486 1.4181 1.3827 1.4718 1.0192 1.4322 1.4439 1.4332 1.4736 1.407 1.4612 1.4287 1.4897 1.4038 1.42 1.5454 1.1025 1.1034 1.4096 1.0952 1.0926 1.4031 1.0969 1.4186 1.0946 1.5397 1.1051 1.108 1.0945 1.54 1.1106 1.1093 1.5345 1.1047 1.1081 1.1123 1.1034 1.1119 1.1117 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 A75 A76 A77 A78 A79 A80 23 24 12 12 13 11 11 21 8 8 9 7 7 12 7 7 11 7 7 14 6 6 9 1 1 5 5 5 5 19 19 25 2 2 5 8 8 16 11 11 15 9 9 20 10 10 20 13 13 13 23 23 31 17 17 18 6 6 6 22 22 35 21 21 21 24 24 37 3 3 3 19 19 39 4 4 4 22 22 41 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 43 44 13 14 14 21 33 33 9 10 10 12 15 15 11 17 17 14 18 18 9 16 16 5 8 8 19 25 26 25 26 26 5 10 10 16 27 27 15 28 28 20 29 29 20 30 30 23 31 32 31 32 32 18 34 34 22 35 36 35 36 36 24 37 38 37 38 38 19 39 40 39 40 40 22 41 42 41 42 42 108.5335 109.8659 117.2314 124.8954 117.8533 124.3904 118.7712 116.2589 120.6235 119.9139 119.4625 121.2065 119.1693 119.6237 118.7612 118.2793 122.9594 120.6069 120.6817 118.7113 120.2176 120.8727 118.9087 119.6527 123.7075 116.6398 112.0051 107.0718 107.2465 110.2788 110.053 110.0994 120.6661 122.6096 116.7239 121.5236 117.9514 120.5241 121.0122 119.9572 119.0271 121.3966 120.9618 117.6403 120.0161 118.3443 121.6394 111.2084 109.9732 108.7853 109.0996 109.524 108.1959 120.1613 119.9314 119.9071 110.9379 110.2563 109.3494 109.5713 109.7512 106.8876 113.4557 109.0065 110.3625 108.3635 108.9337 106.4637 112.3762 110.6685 104.1796 110.1843 110.8317 108.3934 105.9116 110.9332 111.3016 110.9425 109.788 107.9835 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 43 43 43 44 44 44 13 13 14 14 12 12 12 14 14 14 12 12 13 13 21 21 33 33 11 11 11 33 33 33 9 9 10 10 8 8 10 10 8 8 9 9 7 7 15 15 7 7 12 12 7 7 17 17 7 7 11 11 7 7 18 18 7 7 14 14 6 6 9 9 5 5 5 25 25 25 26 26 26 8 8 27 27 9 9 29 29 10 10 30 30 13 13 13 31 31 31 32 32 32 6 6 6 35 35 35 36 36 36 21 21 21 37 37 37 38 38 3 3 3 4 4 4 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 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 24 24 24 12 12 12 12 13 13 13 13 13 13 14 14 14 14 11 11 11 11 21 21 21 21 21 21 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 15 15 15 15 11 11 11 11 17 17 17 17 14 14 14 14 18 18 18 18 16 16 16 16 19 19 19 19 19 19 19 19 19 16 16 16 16 20 20 20 20 20 20 20 20 23 23 23 23 23 23 23 23 23 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 19 39 40 22 41 42 1 8 1 8 19 25 26 19 25 26 2 10 2 10 9 16 9 16 22 35 36 22 35 36 12 15 12 15 11 17 11 17 14 18 14 18 1 5 1 5 16 27 16 27 6 16 6 16 20 29 20 29 2 5 2 5 20 30 20 30 15 28 15 28 23 31 32 23 31 32 23 31 32 11 28 11 28 18 34 18 34 17 34 17 34 3 39 40 3 39 40 3 39 40 24 37 38 24 37 38 24 37 38 4 41 42 4 41 42 4 41 59.1493 -64.5 179.1946 -178.1199 61.4168 -58.8452 -0.4605 179.6395 -178.7997 1.3002 -84.7028 154.2891 36.1411 93.7566 -27.2515 -145.3996 178.8223 -1.4033 0.4925 -179.7331 -178.6437 1.7298 -7.7162 172.6573 -173.9704 64.4615 -52.7822 14.8955 -106.6726 136.0837 -179.95 -0.2208 0.1127 179.8419 0.4528 -179.4715 -179.6096 0.4661 -0.22 179.8696 179.842 -0.0684 179.5038 -0.6006 -0.2241 179.6715 -0.0911 -179.7549 179.6424 -0.0214 179.9872 -0.379 -0.0923 179.5416 -0.5195 179.0672 179.5596 -0.8537 -179.4141 0.8162 0.498 -179.2717 -0.2944 179.8599 179.7936 -0.0521 179.7108 -0.9849 0.0795 179.3838 178.7857 -60.252 58.0792 -62.0785 58.8838 177.215 59.581 -179.4566 -61.1255 0.1613 -179.1493 179.8166 0.506 0.1661 -179.9713 -179.4339 0.4288 0.249 -179.6137 -179.9105 0.2269 -179.1664 -55.2476 64.7245 59.3597 -176.7215 -56.7494 -58.8957 65.0231 -175.0049 68.9571 -170.2003 -53.6121 -169.0742 -48.2316 68.3566 -51.9943 68.8483 -174.5635 -178.4949 -58.0377 61.2386 60.3009 -179.2419 -59.9655 -55.1391 65.3182 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.20359999999977 AuxInfo=1/0/N:20,22,19,17,18,15,16,21,13,24,23,9,10,8,11,7,14,12,6,5,4,3,2,1/CRV:1.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.1,24.1/rA:44O1O1OONNC3C3C3C3C3C3CC3C3C3C3C3CC3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s6s9;s1s5s8;s5;s2s5s10;s8;s11s15;s9;s10;s13;s17s18;s6;s21;s3s19;s4s22;s13;s13;s15;s16;s17;s18;s19;s19;s6;s20;s21;s21;s22;s22;s23;s23;s24;s24;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.666600 0.000000 5.398583 5.443431 0.000000 10.497511 11.089058 15.118132 0.000000 2.334087 2.336190 4.875173 10.595713 0.000000 6.356776 7.228589 10.849458 4.284158 6.455096 0.000000 3.599642 3.598394 7.398268 7.853313 2.802438 3.748673 0.000000 2.340477 4.113238 6.864877 8.405347 2.451949 4.205593 1.401858 0.000000 4.768654 4.766626 8.744202 6.482726 4.219932 2.462806 1.417552 2.429122 0.000000 4.112689 2.338133 6.881447 8.797753 2.451369 4.892039 1.401887 2.452348 2.429354 0.000000 4.977977 6.011870 9.482159 5.658566 5.061896 1.416725 2.437552 2.789600 1.402962 3.710438 0.000000 1.229243 3.631777 5.550139 9.871363 1.407059 5.684649 2.494700 1.479469 3.788514 2.884627 4.268971 0.000000 2.786046 2.790130 3.764814 12.027229 1.459022 7.889439 4.260701 3.785739 5.677928 3.785385 6.486293 2.447175 0.000000 3.630197 1.228969 5.571135 10.214642 1.406628 6.220333 2.495547 2.885631 3.789373 1.479915 4.933098 2.501473 2.446686 0.000000 2.770563 5.513742 7.797156 7.778685 3.733383 3.687615 2.436022 1.400558 2.805021 3.729463 2.412426 2.485993 4.931006 4.286139 0.000000 4.161493 6.322239 9.063047 6.421677 4.870033 2.403995 2.812988 2.418198 2.429181 4.214641 1.393080 3.766209 6.176557 5.132631 1.391825 0.000000 6.013438 4.974973 9.494285 6.223428 5.061842 2.866713 2.437577 3.710294 1.402974 2.789998 2.440043 4.932276 6.486357 4.269810 4.207992 3.714204 0.000000 5.513400 2.766694 7.826435 8.597080 3.733020 5.098982 2.435946 3.729464 2.805015 1.400766 4.207974 4.285346 4.930954 2.486421 4.871676 5.060187 2.412518 0.000000 3.399845 3.437727 2.395124 12.863400 2.480051 8.625372 5.075092 4.580523 6.457296 4.593393 7.237069 3.271044 1.522947 3.289618 5.641419 6.890911 7.245381 5.662519 0.000000 6.322728 4.157652 9.088095 7.389410 4.869725 4.259818 2.812875 4.214493 2.429123 2.418464 3.714169 5.131726 6.176493 3.766744 5.060137 4.858302 1.393111 1.391818 6.908081 0.000000 6.995161 8.499375 11.745430 3.764848 7.484090 1.426850 4.932619 5.092832 3.779873 6.181369 2.495209 6.530776 8.871284 7.428127 4.225127 2.833732 4.293430 6.498114 9.578050 5.686537 0.000000 8.501196 9.673825 13.158776 2.395133 8.862127 2.453589 6.197363 6.525601 4.908066 7.335843 3.802279 7.985546 10.276963 8.673761 5.734408 4.342996 5.062370 7.428790 10.986753 6.411216 1.522962 0.000000 4.517926 4.527702 1.421492 14.342794 3.836508 10.113617 6.546788 6.005398 7.944572 6.007186 8.714997 4.613111 2.537911 4.615489 7.007549 8.306726 8.716462 7.011014 1.523949 8.309587 11.040073 12.467223 0.000000 9.099794 9.855328 13.798566 1.421449 9.244865 2.996955 6.540609 7.030959 5.208472 7.549439 4.321139 8.488164 10.664557 8.931292 6.394044 5.053779 5.117625 7.476272 11.527855 6.364804 2.537951 1.523920 12.993994 0.000000 3.778477 2.451119 4.068493 12.451115 2.093493 8.426664 4.723189 4.496145 6.110481 3.981697 7.056987 3.306167 1.096517 2.545852 5.728818 6.896992 6.742831 4.915399 2.154209 6.239714 9.493845 10.846568 2.763548 11.107825 0.000000 2.462614 3.771401 4.069329 12.248940 2.092169 8.153291 4.720491 3.984748 6.107520 4.488861 6.742760 2.553269 1.096626 3.297844 4.921253 6.243469 7.051190 5.719305 2.153802 6.888344 9.014957 10.465166 2.776939 10.854264 1.760408 0.000000 2.489005 6.152115 7.702354 8.460824 4.105496 4.540900 3.427271 2.174065 3.891632 4.622046 3.388075 2.714809 5.072066 4.933957 1.086827 2.137581 5.294597 5.850706 5.701826 6.125995 4.824151 6.345755 6.946616 7.084409 5.965460 4.860448 0.000000 4.774387 7.379924 9.807334 6.189557 5.810493 2.666390 3.897145 3.379909 3.431456 5.299007 2.184506 4.601659 7.045161 6.178219 2.116061 1.085380 4.619816 6.128780 7.717634 5.845616 2.503759 4.002643 9.089618 4.867015 7.816773 7.007765 2.402549 0.000000 6.951810 6.023227 10.543178 5.316635 6.132211 2.581728 3.443033 4.616901 2.193334 3.873451 2.731371 5.923185 7.563706 5.352795 4.887820 4.118667 1.085085 3.368534 8.310934 2.110421 3.933920 4.401690 9.790110 4.335990 7.822819 8.104249 5.955190 4.854993 0.000000 6.152109 2.485966 7.745275 9.498902 4.106253 6.154924 3.427548 4.622703 3.891440 2.174822 5.294392 4.934235 5.073358 2.716163 5.851137 6.126147 3.387472 1.086666 5.732461 2.136630 7.563570 8.444904 6.953076 8.430714 4.852063 5.955138 6.784577 7.200310 4.241323 0.000000 4.084450 2.995634 2.623868 12.778450 2.723436 8.570033 5.005816 4.779287 6.326379 4.332877 7.232376 3.690349 2.162759 3.077640 5.938351 7.067900 6.947088 5.214026 1.097647 6.472886 9.611704 10.953760 2.150502 11.491373 2.523577 3.066512 6.159197 7.958610 7.999136 5.167610 0.000000 2.934672 4.141938 2.616547 12.600847 2.731566 8.322477 5.019465 4.322728 6.340794 4.812369 6.947180 3.054610 2.160474 3.727671 5.188313 6.455846 7.260575 5.983901 1.097598 7.109210 9.162263 10.598761 2.153434 11.265761 3.065272 2.509691 5.122853 7.191160 8.289110 6.216148 1.741923 0.000000 7.051498 7.319835 11.258862 3.954080 6.861169 1.010413 4.067981 4.794178 2.663259 5.003394 2.098642 6.259883 8.317567 6.425325 4.498172 3.310791 2.537821 4.929494 9.036472 3.875082 2.099421 2.544329 10.540859 2.833108 8.771028 8.684142 5.424536 3.665058 1.911184 5.922862 8.872237 8.805846 0.000000 7.392084 4.815351 9.878267 7.491466 5.836774 4.896026 3.899076 5.300677 3.411956 3.403068 4.590084 6.191342 7.077862 4.635881 6.118758 5.822643 2.152653 2.150822 7.773828 1.086202 6.298858 6.811399 9.131679 6.624258 7.041031 7.835274 7.191791 6.763525 2.415881 2.453855 7.254771 8.034977 4.320811 0.000000 6.852547 8.699259 11.496032 4.520823 7.538955 2.079050 5.140481 5.126884 4.129400 6.434312 2.811296 6.501534 8.886389 7.595843 4.138800 2.824170 4.789475 6.866618 9.444151 6.157408 1.096956 2.127990 10.897891 3.460730 9.605395 9.022945 4.603878 2.307416 4.536983 7.937096 9.482199 8.917648 2.769532 6.826481 0.000000 6.830312 8.696311 11.854607 4.059036 7.510713 2.083357 5.127171 5.103311 4.123747 6.425925 2.799157 6.475763 8.842338 7.582626 4.107409 2.793304 4.796362 6.867210 9.656521 6.165011 1.097231 2.132132 11.066957 2.767561 9.463622 8.860656 4.566768 2.266566 4.549535 7.938880 9.806147 9.248038 2.877691 6.839410 1.775076 0.000000 9.059137 10.603028 13.835368 2.629924 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8.041290 10.163213 8.292380 6.142310 4.890815 4.443304 6.759881 11.042344 5.632180 2.827963 2.193311 12.515078 1.111860 10.533652 10.368144 6.963791 4.906597 3.663160 7.714803 11.006821 10.802208 2.503085 5.879508 3.874892 3.077425 3.090773 2.553160 12.699255 12.908012 0.000000 9.150352 10.334388 14.111696 2.140890 9.452334 3.544434 6.858766 7.181920 5.648949 7.986651 4.613260 8.569590 10.853962 9.279276 6.401177 5.111115 5.841682 8.099532 11.741363 7.119485 2.835076 2.178467 13.170827 1.111725 11.332894 10.895910 6.998083 4.761691 5.218082 9.108714 11.847240 11.386760 3.704989 7.509257 3.780163 2.574228 2.489625 3.087602 13.225880 13.660147 1.798729 0.000000 5.085343 6.042726 0.990903 15.069271 5.101439 10.695874 7.479448 6.750335 8.794011 7.161252 9.384052 5.493867 4.098329 5.983612 7.504076 8.782198 9.653112 8.204155 2.677486 9.399441 11.543222 12.990437 2.018786 13.729019 4.641353 4.292099 7.233477 9.440029 10.678126 8.209461 3.028026 2.507516 11.171260 10.254267 11.241925 11.585875 13.611664 13.089987 2.423601 2.875546 13.273368 13.843316 0.000000 11.168611 11.616933 15.858875 0.989935 11.128506 5.024729 8.379638 9.000642 7.023583 9.294188 6.275458 10.429956 12.578936 10.703128 8.419565 7.107002 6.739961 9.061144 13.458648 7.843609 4.571044 3.278706 14.931726 2.032026 12.942334 12.754571 9.149777 6.904025 5.832757 9.962065 13.418931 13.191745 4.692130 7.904198 5.427331 4.742860 3.522890 3.515345 15.098250 15.331074 2.423885 2.413747 15.652845 0.000000 0.5927148 0.0907248 0.0814169 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= 257 257 259 259 259 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 17020 NPrTT= 87300 LenC2= 13547 LenP2D= 42252. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 2.10D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 257 257 257 257 257 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1106.43688083453 -1106.57489192545 -0.138011090922 -1106.71050934300 -0.135617417555 -1105.93757126007 0.772938082932 -1106.86327613470 -0.925704874625 -1106.91909205719 -0.055815922495 -1106.92120721513 -0.002115157934 -1106.92146989291 -0.000262677784 -1106.92149794206 -0.000028049145 -1106.92150588913 -0.000007947077 -1106.92151620830 -0.000010319165 -1106.92151650016 -0.000000291864 -1106.92151645824 0.000000041920 -1106.92151670279 -0.000000244552 -1106.92151672175 -0.000000018959 -1106.92151672226 -0.000000000507 -1106.92151672239 -0.000000000127 -1106.92151672244 -0.000000000056 -1106.92151672 18 1.103257058617e+03 -6.533855559673e+03 2.348561241032e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188548. IVT= 257198 IEndB= 257198 NGot= 939524096 MDV= 165429429 LenX= 165429429 LenY= 165350588 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.07340099e+00 -1.59580950e-03 -4.70069272e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.036431307 -0.047004654 -0.008826407 0.047169680 0.033258132 -0.004502759 0.026827343 0.010195503 0.018999154 -0.025167252 -0.000903376 0.017986375 0.010283394 0.002661104 -0.006714373 0.036314687 0.015395162 -0.005742975 -0.011695705 -0.001189287 0.001441605 0.019333047 -0.011001385 -0.003818276 -0.003637732 0.015943377 0.002154245 0.009235024 0.008964588 -0.000726969 -0.057499613 -0.018916576 0.007919927 -0.044198592 0.030375245 0.009524612 0.012676059 -0.002652724 -0.005816479 -0.042667790 -0.020269498 0.005734861 0.006090150 0.001210622 -0.001141554 0.002110134 -0.015651484 -0.002609218 -0.001176550 0.017664828 0.001391105 0.013802606 0.000661847 -0.001840745 -0.004144819 0.002714910 0.001571138 -0.014637322 0.004319479 0.002494747 -0.013733306 -0.014010454 0.002210502 -0.003458592 0.006299898 0.000828278 -0.013018372 0.001386036 -0.009788419 0.010713141 -0.005523461 -0.001472721 -0.000992813 0.006646307 -0.000524031 -0.003104132 -0.005705134 -0.002111253 0.007218111 -0.002090889 -0.000948381 -0.006233813 -0.000219492 0.001015606 -0.007577558 -0.001893089 0.000585166 0.008222663 -0.000251596 -0.001060410 0.001933920 0.006562771 0.001170271 -0.002887391 -0.008207695 0.000547725 -0.002126679 0.006003078 0.001573671 -0.002175969 0.005308990 0.000697062 0.002767085 -0.008907177 0.004811526 0.003086216 -0.005889042 -0.006288751 -0.002303567 -0.004394899 -0.001547015 -0.000967055 0.004594243 0.005438965 -0.001952261 -0.006405865 -0.012578381 0.004231471 0.004995772 0.000114655 0.013602126 0.005874971 -0.001968479 0.008483350 -0.007362090 -0.009591840 -0.003374153 -0.012313801 0.009850094 -0.011800480 0.009726807 -0.008441852 0.057499613 0.013783069 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1106.95045022743 -1106.95045904640 -0.000008818967 -1106.95045896413 0.000000082272 -1106.95045912294 -0.000000158814 -1106.95045914015 -0.000000017205 -1106.95045915037 -0.000000010220 -1106.95045915045 -0.000000000084 -1106.95045915049 -0.000000000039 -1106.95045915054 -0.000000000048 -1106.95045915 9 1.101625976367e+03 -6.475777800954e+03 2.320579028524e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188548. IVT= 257198 IEndB= 257198 NGot= 939524096 MDV= 165429429 LenX= 165429429 LenY= 165350588 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.777683 -18.747582 -18.744275 -18.740395 -14.049643 -14.047619 -10.011771 -10.008074 -9.979915 -9.967502 -9.963070 -9.942037 -9.940293 -9.937033 -9.934082 -9.933206 -9.927407 -9.927051 -9.925659 -9.925339 -9.924477 -9.920581 -9.918531 -9.889927 -0.964590 -0.944582 -0.943633 -0.913015 -0.892055 -0.855078 -0.814858 -0.767491 -0.748220 -0.722912 -0.700188 -0.693681 -0.680610 -0.644442 -0.625368 -0.612852 -0.584076 -0.575120 -0.572249 -0.557255 -0.539564 -0.519796 -0.495318 -0.483945 -0.476169 -0.471823 -0.454158 -0.443840 -0.439849 -0.433557 -0.423987 -0.420243 -0.416299 -0.412273 -0.393332 -0.391836 -0.379151 -0.378238 -0.371446 -0.366217 -0.361163 -0.355949 -0.352782 -0.348184 -0.347423 -0.344457 -0.335667 -0.326315 -0.318541 -0.312249 -0.310701 -0.297265 -0.293162 -0.285069 -0.265109 -0.245474 -0.243192 -0.236619 -0.230382 -0.222866 -0.206257 -0.205605 -0.190456 -0.111979 -0.059605 -0.055932 -0.029841 0.016533 0.023843 0.039024 0.048205 0.048618 0.065072 0.078827 0.081282 0.088912 0.098140 0.104143 0.109223 0.117750 0.118438 0.125638 0.133463 0.134619 0.137143 0.142474 0.145120 0.147928 0.155262 0.160087 0.164120 0.173225 0.176431 0.178245 0.183347 0.194033 0.198884 0.199483 0.200372 0.202509 0.208700 0.210317 0.220603 0.227889 0.236781 0.237994 0.241792 0.244648 0.252634 0.256981 0.263385 0.266610 0.277220 0.279421 0.283622 0.284839 0.289474 0.301906 0.305534 0.308002 0.310843 0.315833 0.320699 0.326218 0.336927 0.341761 0.343927 0.345930 0.349860 0.355500 0.361227 0.368945 0.371423 0.379080 0.382393 0.383038 0.390529 0.397026 0.405331 0.410373 0.412244 0.423251 0.425605 0.427842 0.441745 0.452545 0.457279 0.469274 0.472792 0.477095 0.483255 0.496047 0.509608 0.516384 0.536815 0.538396 0.550640 0.559349 0.573162 0.583184 0.595846 0.613235 0.618812 0.627482 0.632445 0.636024 0.652904 0.669770 0.674577 0.684278 0.700915 0.715407 0.723136 0.735879 0.769113 0.773219 0.781795 0.793530 0.809724 0.825359 0.835194 0.836300 0.854165 0.859444 0.866207 0.879919 0.890809 0.908707 0.914366 0.922565 0.930658 0.944296 0.952001 0.962704 0.974422 0.981998 1.001590 1.003720 1.006210 1.026068 1.029199 1.033052 1.053788 1.064034 1.067250 1.074874 1.079130 1.091078 1.128709 1.135786 1.145499 1.151574 1.153087 1.170817 1.188790 1.202669 1.223216 1.250402 1.254338 1.281294 1.283714 1.306769 1.348846 1.376321 1.420187 1.467338 1.505962 1.555030 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13251 0.85918 0.97137 0.86372 1.26867 1.07640 1.03144 0.40666 0.26482 0.38316 1.13252 0.85917 0.97288 0.86333 1.19850 1.14437 1.03136 0.34587 0.31776 0.38360 1.13238 0.85947 0.94899 0.90545 1.21036 1.13998 1.07989 0.47551 0.34495 0.33867 1.13237 0.85949 0.94564 0.91802 1.02966 1.27322 1.13001 0.30038 0.46371 0.39819 1.15929 0.83088 0.82685 0.74509 0.97548 0.97160 1.11515 0.14045 0.02530 0.42450 1.15907 0.83120 0.81328 0.74203 0.96564 0.97410 1.18329 0.11652 0.16752 0.45692 1.17431 0.81364 0.74756 0.50491 0.91306 0.92809 0.77471 -0.15894 -0.09969 0.19522 1.17421 0.81380 0.74147 0.47769 0.89419 0.91808 0.84045 -0.02215 -0.22037 0.22901 1.17427 0.81381 0.74496 0.47450 0.90677 0.90483 0.81528 -0.23810 -0.09091 0.21002 1.17429 0.81374 0.74837 0.49093 0.89224 0.93252 0.80127 -0.07950 -0.14760 0.22710 1.17440 0.81387 0.76547 0.34421 0.83865 0.95191 0.77402 -0.05560 -0.07507 0.18286 1.17451 0.81380 0.78559 0.27633 0.90848 0.83345 0.75193 0.14525 0.08813 0.17751 1.17429 0.81423 0.73285 0.64728 0.74190 0.98554 0.91398 0.03632 0.15233 0.14227 1.17450 0.81381 0.78629 0.27965 0.91266 0.83237 0.75006 0.11838 0.11716 0.17645 1.17440 0.81391 0.75378 0.60053 0.92173 0.95924 0.72053 0.10368 0.15592 0.20756 1.17427 0.81410 0.74089 0.56098 0.92405 0.90815 0.81906 0.09311 0.11490 0.26910 1.17437 0.81399 0.75144 0.55470 0.93111 0.91988 0.76058 0.17801 0.05657 0.25056 1.17440 0.81396 0.75588 0.58318 0.93301 0.94524 0.72695 0.09359 0.14095 0.20572 1.17429 0.81422 0.72879 0.60427 0.86261 0.93179 0.87327 0.04914 0.21214 0.15168 1.17438 0.81411 0.75135 0.54680 0.91200 0.93821 0.76480 0.00227 0.12562 0.23669 1.17430 0.81429 0.72976 0.64043 0.83692 0.84408 0.95684 0.06294 0.09373 0.19829 1.17426 0.81420 0.72329 0.63666 0.86923 0.91905 0.88570 0.10285 0.20461 0.11893 1.17442 0.81425 0.74154 0.61212 0.85409 0.94759 0.77534 0.09759 0.23724 0.07259 1.17443 0.81429 0.74434 0.60152 0.74001 0.91954 0.91496 0.05496 0.18627 0.15252 0.50851 0.24702 0.50920 0.25277 0.50951 0.21772 0.51732 0.23464 0.51990 0.27961 0.50862 0.21005 0.51116 0.24713 0.51181 0.26383 0.49976 0.19249 0.51526 0.24893 0.51288 0.24679 0.51266 0.27275 0.50993 0.24856 0.50974 0.26699 0.51487 0.29867 0.51650 0.26216 0.51598 0.29226 0.51491 0.28838 0.49086 0.17851 0.48867 0.16243 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 41 42 43 44 O O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.257942 -0.249367 -0.435660 -0.450684 -0.214585 -0.409572 0.207126 0.153624 0.284577 0.146625 0.285287 0.045017 -0.340985 0.038657 -0.411293 -0.418603 -0.391204 -0.372889 -0.402213 -0.266242 -0.351570 -0.448773 -0.326767 -0.302820 0.244472 0.238027 0.272772 0.248037 0.200496 0.281332 0.241708 0.224361 0.307755 0.235816 0.240327 0.214585 0.241510 0.223272 0.186462 0.221337 0.191762 0.196702 0.330630 0.348893 0.00000 -3.73654461e+00 -1.26915855e-01 -3.07401103e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -9.4973 -0.3226 -0.7813 9.5349 -154.4536 -137.9078 -141.1262 -6.8819 3.6582 -3.1628 -9.9577 6.5881 3.3697 -6.8819 3.6582 -3.1628 -283.5452 14.8184 -2.0970 -49.2610 -22.4168 -159.6740 -17.7444 -4.1451 21.1775 -4.5007 -16286.0645 -1957.8814 -423.7660 -256.9501 303.8802 -38.0785 -4.7369 25.7055 -16.7721 -2488.0954 -2235.4433 -421.8913 -154.2261 70.0971 -29.6144 0 -1106.9504592 4.586E-9 2.134E-5 -7.4033337,4.8980747,2.505259,-5.116509,2.719783,-2.3514405 C01 [X(C18H20N2O4)] -3.7365446 -0.1269159 -0.3074011 @ -0.000019289 -0.000002956 0.000029628 -0.000016338 0.000009014 0.000005707 -0.000023744 -0.000005759 0.000033473 -0.000007771 0.000019814 -0.000007721 -0.000048054 0.000013280 0.000036514 0.000002377 0.000016933 -0.000060525 -0.000020997 -0.000008606 0.000008460 0.000012245 -0.000007874 0.000010393 0.000032941 0.000000233 -0.000013286 0.000014677 0.000011195 -0.000001609 0.000032383 0.000033227 0.000008392 0.000030992 0.000047547 -0.000074476 -0.000006492 0.000022593 -0.000039422 0.000029237 -0.000067837 -0.000002464 -0.000019271 -0.000008736 0.000007220 0.000000443 0.000017747 0.000000731 -0.000043933 -0.000046477 0.000005287 -0.000036922 -0.000002218 0.000002388 0.000029317 0.000002332 0.000026163 0.000042627 0.000012479 -0.000005600 -0.000029677 -0.000046451 0.000019945 0.000028632 -0.000017013 -0.000033063 -0.000002946 0.000010118 -0.000042659 0.000028169 -0.000019603 -0.000030828 0.000003256 -0.000003216 0.000000848 -0.000008497 0.000000617 0.000017594 -0.000000488 0.000002478 0.000000311 0.000003877 -0.000005810 -0.000000653 0.000012017 0.000001356 -0.000010862 -0.000004997 0.000002076 0.000000597 -0.000006374 -0.000001217 -0.000006064 0.000000565 0.000010792 0.000001540 0.000002835 -0.000007800 0.000041348 -0.000000352 -0.000002054 -0.000003319 -0.000000383 0.000011356 -0.000006226 0.000008062 0.000008240 0.000011938 -0.000012783 0.000016721 0.000007790 -0.000000460 -0.000004752 0.000018699 -0.000006350 0.000010960 0.000017942 -0.000004302 -0.000001952 0.000001859 -0.000023148 -0.000008062 0.000021306 -0.000003855 0.000005924 0.000009612 0.000020504 0.000011567 -0.000017999 0.000012265 -0.000030206 0.000011090 308.20359999999977 AuxInfo=1/0/N:20,22,19,17,18,15,16,21,13,24,23,9,10,8,11,7,14,12,6,5,4,3,2,1/CRV:1.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.1,24.1/rA:44O1O1OONNC3C3C3C3C3C3CC3C3C3C3C3CC3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s6s9;s1s5s8;s5;s2s5s10;s8;s11s15;s9;s10;s13;s17s18;s6;s21;s3s19;s4s22;s13;s13;s15;s16;s17;s18;s19;s19;s6;s20;s21;s21;s22;s22;s23;s23;s24;s24;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000065422 EM64L-G09RevD.01 29-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C18H20N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 308.20359999999977 0 1 AuxInfo=1/0/N:20,22,19,17,18,15,16,21,13,24,23,9,10,8,11,7,14,12,6,5,4,3,2,1/CRV:1.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.1,24.1/rA:44O1O1OONNC3C3C3C3C3C3CC3C3C3C3C3CC3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s6s9;s1s5s8;s5;s2s5s10;s8;s11s15;s9;s10;s13;s17s18;s6;s21;s3s19;s4s22;s13;s13;s15;s16;s17;s18;s19;s19;s6;s20;s21;s21;s22;s22;s23;s23;s24;s24;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20924.inp" -scrdir="/scratch/" chk=000065422-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 000065422 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000074 0.000022 0.013117 0.003125 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.333176e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1946.6223343807 280 656 280 87 87 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 44 44 44 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 0 0 0 0 308.20359999999977 AuxInfo=1/0/N:20,22,19,17,18,15,16,21,13,24,23,9,10,8,11,7,14,12,6,5,4,3,2,1/CRV:1.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.1,24.1/rA:44O1O1OONNC3C3C3C3C3C3CC3C3C3C3C3CC3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s6s9;s1s5s8;s5;s2s5s10;s8;s11s15;s9;s10;s13;s17s18;s6;s21;s3s19;s4s22;s13;s13;s15;s16;s17;s18;s19;s19;s6;s20;s21;s21;s22;s22;s23;s23;s24;s24;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.672823 0.000000 5.374736 5.633405 0.000000 10.679828 11.273913 15.316429 0.000000 2.336595 2.336617 5.014406 10.706559 0.000000 6.503738 7.369084 10.958818 4.376869 6.525648 0.000000 3.707072 3.706169 7.552436 7.921164 2.857361 3.766672 0.000000 2.422137 4.175722 6.945390 8.505600 2.471067 4.259648 1.432155 0.000000 4.918901 4.906270 8.911010 6.538644 4.301250 2.465903 1.443931 2.498558 0.000000 4.181069 2.422834 7.057722 8.900686 2.475890 4.949983 1.433233 2.480422 2.484928 0.000000 5.149031 6.188804 9.631319 5.696855 5.171629 1.382741 2.500056 2.876946 1.461168 3.811589 0.000000 1.271228 3.666859 5.646747 9.959501 1.430005 5.732770 2.531709 1.473615 3.854433 2.910479 4.350196 0.000000 2.747481 2.768856 3.862666 12.168703 1.486021 7.985826 4.343298 3.826032 5.787211 3.838478 6.620190 2.489563 0.000000 3.657928 1.269726 5.768836 10.319107 1.418059 6.283864 2.539194 2.906211 3.856085 1.489700 5.039163 2.525068 2.487613 0.000000 2.879348 5.582696 7.842388 7.869179 3.762214 3.727097 2.448478 1.407023 2.853496 3.758896 2.462925 2.490187 4.979074 4.313226 0.000000 4.288662 6.438666 9.128498 6.510621 4.928857 2.437914 2.842482 2.457790 2.481419 4.275702 1.419998 3.796599 6.254491 5.191911 1.409616 0.000000 6.158950 5.098590 9.674277 6.328229 5.128740 2.934386 2.465976 3.785195 1.428745 2.825807 2.539264 4.997418 6.580743 4.315234 4.281223 3.810209 0.000000 5.584342 2.852938 8.016475 8.724352 3.753462 5.176672 2.465362 3.767869 2.860176 1.403778 4.320904 4.314074 4.976800 2.489783 4.913762 5.138739 2.445656 0.000000 3.319426 3.498669 2.502501 12.961853 2.513447 8.648554 5.117986 4.566825 6.516737 4.641911 7.299612 3.275435 1.545389 3.361553 5.614770 6.887209 7.305715 5.715212 0.000000 6.437346 4.271001 9.287057 7.511947 4.920291 4.337061 2.844771 4.276811 2.469545 2.444467 3.821503 5.185202 6.253436 3.798596 5.122559 4.950187 1.403088 1.418608 6.974337 0.000000 7.231262 8.704561 11.898805 3.806652 7.634287 1.471830 5.025227 5.228183 3.851612 6.306919 2.525329 6.661462 9.047094 7.564303 4.352535 2.942950 4.403337 6.630314 9.664123 5.806319 0.000000 8.727965 9.830030 13.320901 2.398261 8.977075 2.481470 6.245616 6.636477 4.925355 7.407436 3.806891 8.094016 10.421852 8.761345 5.855578 4.449712 5.098780 7.496687 11.063618 6.457014 1.539959 0.000000 4.407853 4.587042 1.471876 14.452785 3.870958 10.151429 6.607291 6.000218 8.023456 6.075370 8.791167 4.619280 2.545670 4.698845 6.984491 8.308316 8.799791 7.088495 1.539689 8.401900 11.137508 12.557163 0.000000 9.243914 10.059909 13.980487 1.469791 9.350541 3.105875 6.616600 7.112736 5.287250 7.675591 4.355956 8.554368 10.797802 9.049612 6.445027 5.104079 5.281841 7.648429 11.616143 6.550456 2.570484 1.534508 13.090046 0.000000 3.758804 2.335839 4.181346 12.591593 2.094180 8.524621 4.791937 4.537251 6.207475 4.001978 7.193994 3.348662 1.102465 2.538712 5.787974 6.986794 6.812018 4.919993 2.187383 6.281278 9.676477 10.983647 2.812889 11.251955 0.000000 2.392664 3.728017 4.155514 12.364847 2.097122 8.241181 4.787303 4.011543 6.205003 4.523603 6.864028 2.579077 1.103367 3.314566 4.962962 6.312225 7.135248 5.748766 2.185175 6.951402 9.189640 10.608722 2.789641 10.950914 1.808009 0.000000 2.533808 6.167449 7.660845 8.592371 4.083829 4.615299 3.431502 2.150274 3.948566 4.627830 3.455976 2.667264 5.059438 4.921956 1.095179 2.180507 5.375965 5.874137 5.608061 6.184477 4.998125 6.529704 6.846635 7.159624 5.974098 4.843752 0.000000 4.926152 7.505208 9.863854 6.264791 5.886138 2.685959 3.934790 3.435236 3.477532 5.367931 2.181696 4.652139 7.140151 6.249777 2.162305 1.092641 4.711681 6.211669 7.720452 5.937100 2.594055 4.117213 9.094484 4.882817 7.927919 7.099566 2.496076 0.000000 7.106235 6.163891 10.727157 5.420301 6.208140 2.644282 3.472810 4.693813 2.203836 3.921887 2.802603 5.992378 7.668078 5.410891 4.960518 4.208483 1.096860 3.423620 8.376921 2.144690 4.018140 4.408053 9.879829 4.518788 7.905723 8.197520 6.044861 4.937627 0.000000 6.159237 2.498659 7.899551 9.666982 4.066920 6.253838 3.445353 4.630417 3.954595 2.151259 5.415046 4.917635 5.050245 2.661340 5.870956 6.198037 3.446644 1.094637 5.740205 2.199966 7.713236 8.537291 6.986407 8.642129 4.776169 5.916292 6.774441 7.278701 4.334495 0.000000 4.050464 3.098669 2.748425 12.906541 2.775919 8.608416 5.066018 4.788786 6.399659 4.400457 7.312538 3.719209 2.185472 3.174184 5.932582 7.084593 7.018644 5.284352 1.105133 6.552794 9.706898 11.039782 2.169216 11.619435 2.520126 3.098659 6.091047 7.978158 8.077528 5.197064 0.000000 2.807487 4.214982 2.752606 12.639217 2.741677 8.281769 5.014759 4.251569 6.349420 4.833733 6.942617 3.008146 2.172230 3.783040 5.092737 6.379453 7.283808 6.017778 1.107968 7.149732 9.178176 10.621962 2.176805 11.282863 3.091051 2.515015 4.956672 7.117838 8.314054 6.218674 1.792657 0.000000 7.188208 7.447823 11.378245 4.070165 6.916499 1.019247 4.068216 4.838234 2.638574 5.040666 2.075456 6.298099 8.399343 6.470546 4.533450 3.348705 2.569495 4.986062 9.057165 3.925895 2.128983 2.545447 10.579128 3.004932 8.845161 8.756169 5.493539 3.694498 1.942716 6.011613 8.908262 8.772094 0.000000 7.510409 4.927825 10.090390 7.635860 5.889968 4.990364 3.939298 5.371320 3.457714 3.434338 4.704465 6.251013 7.155513 4.670083 6.192159 5.927706 2.167763 2.181467 7.848382 1.094533 6.425356 6.858770 9.234341 6.846817 7.078375 7.899332 7.262629 6.867990 2.458194 2.538610 7.342292 8.089150 4.392159 0.000000 7.171704 8.940982 11.673999 4.573800 7.745244 2.128772 5.279159 5.327492 4.235028 6.595501 2.884128 6.701589 9.112680 7.776129 4.349122 3.009327 4.908208 7.016535 9.567176 6.283204 1.110625 2.179635 11.029969 3.511981 9.829783 9.261323 4.873478 2.494323 4.615087 8.097410 9.603265 8.978603 2.791279 6.947636 0.000000 6.998990 8.878918 11.950804 4.113984 7.624916 2.116325 5.195358 5.188065 4.187132 6.537547 2.796287 6.554439 8.985331 7.696659 4.165813 2.823571 4.921830 7.002493 9.699246 6.302492 1.109325 2.180981 11.119411 2.764162 9.634573 8.997881 4.663818 2.256997 4.663850 8.090108 9.863256 9.201321 2.924886 6.994958 1.783226 0.000000 9.347066 10.785562 14.002497 2.617656 9.798877 3.419673 7.145956 7.395388 5.885248 8.368569 4.658509 8.823180 11.214754 9.680387 6.471819 5.069019 6.155962 8.531160 11.807477 7.525521 2.167918 1.104687 13.283081 2.154796 11.836347 11.347565 7.014311 4.525139 5.491362 9.583312 11.823938 11.291398 3.601567 7.943243 2.427092 2.562778 0.000000 9.106174 9.813787 13.401635 2.584381 9.155417 2.698929 6.358474 6.912915 4.975576 7.407254 4.056180 8.379965 10.620106 8.812651 6.277222 4.904230 4.917724 7.343082 11.179086 6.205663 2.187860 1.108051 12.700419 2.164695 11.148947 10.914724 7.036885 4.723060 4.106311 8.341022 11.046519 10.763670 2.406811 6.487983 2.578966 3.101679 1.772547 0.000000 4.218651 5.205879 2.135258 14.640339 4.145261 10.378637 6.921241 6.140038 8.346905 6.533757 9.000174 4.684324 2.759316 5.179934 7.000495 8.380341 9.234170 7.650230 2.188531 8.938497 11.283430 12.741231 1.112295 13.238197 3.120961 2.542815 6.720197 9.094937 10.310322 7.628741 3.094993 2.553636 10.887419 9.824387 11.188875 11.157500 13.427317 12.977215 0.000000 5.164228 4.404160 2.044386 14.898273 4.216882 10.659133 6.987992 6.552667 8.409861 6.255377 9.309064 5.206129 2.841865 4.799317 7.656246 8.948511 9.051324 7.121009 2.190069 8.496709 11.732265 13.106830 1.103378 13.555440 2.662733 3.207881 7.617111 9.799484 10.143094 6.857708 2.496813 3.098457 11.014469 9.246433 11.699190 11.732765 13.889729 13.220920 1.796985 0.000000 8.837099 9.237436 13.454193 2.136410 8.708090 2.799275 5.958545 6.613464 4.619061 6.895179 3.938781 8.041290 10.163213 8.292380 6.142310 4.890815 4.443303 6.759881 11.042344 5.632180 2.827963 2.193311 12.515078 1.111859 10.533652 10.368143 6.963791 4.906598 3.663160 7.714803 11.006821 10.802208 2.503085 5.879507 3.874891 3.077424 3.090773 2.553160 12.699255 12.908012 0.000000 9.150352 10.334388 14.111696 2.140890 9.452334 3.544434 6.858766 7.181920 5.648950 7.986650 4.613260 8.569589 10.853962 9.279276 6.401177 5.111115 5.841682 8.099532 11.741363 7.119485 2.835076 2.178467 13.170827 1.111725 11.332894 10.895910 6.998083 4.761691 5.218082 9.108714 11.847240 11.386760 3.704989 7.509256 3.780162 2.574228 2.489624 3.087602 13.225880 13.660147 1.798729 0.000000 5.085344 6.042727 0.990903 15.069271 5.101440 10.695875 7.479448 6.750335 8.794011 7.161253 9.384052 5.493867 4.098329 5.983612 7.504076 8.782198 9.653113 8.204155 2.677486 9.399441 11.543221 12.990437 2.018786 13.729018 4.641353 4.292099 7.233477 9.440029 10.678126 8.209462 3.028026 2.507516 11.171260 10.254267 11.241926 11.585875 13.611665 13.089986 2.423601 2.875546 13.273368 13.843316 0.000000 11.168611 11.616933 15.858875 0.989935 11.128506 5.024728 8.379638 9.000642 7.023584 9.294188 6.275458 10.429956 12.578937 10.703128 8.419565 7.107003 6.739961 9.061145 13.458648 7.843609 4.571044 3.278706 14.931727 2.032027 12.942335 12.754571 9.149778 6.904025 5.832758 9.962066 13.418931 13.191746 4.692130 7.904198 5.427330 4.742860 3.522890 3.515345 15.098251 15.331074 2.423885 2.413747 15.652846 0.000000 C18H20N2O4 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 0 0 0 0 308.20359999999977 AuxInfo=1/0/N:20,22,19,17,18,15,16,21,13,24,23,9,10,8,11,7,14,12,6,5,4,3,2,1/CRV:1.3,4.3,5.3,6.3,7.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.1,24.1/rA:44O1O1OONNC3C3C3C3C3C3CC3C3C3C3C3CC3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s6s9;s1s5s8;s5;s2s5s10;s8;s11s15;s9;s10;s13;s17s18;s6;s21;s3s19;s4s22;s13;s13;s15;s16;s17;s18;s19;s19;s6;s20;s21;s21;s22;s22;s23;s23;s24;s24;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5927148 0.0907248 0.0814169 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= 17020 NPrTT= 87300 LenC2= 13547 LenP2D= 42252. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 2.10D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 257 257 257 257 257 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1106.48189196540 -1106.60005668343 -0.118164718022 -1106.72265290211 -0.122596218685 -1105.92653179114 0.796121110971 -1106.89869919154 -0.972167400399 -1106.94715453565 -0.048455344115 -1106.95021308650 -0.003058550846 -1106.95063231608 -0.000419229585 -1106.95066874987 -0.000036433791 -1106.95067944409 -0.000010694211 -1106.95046690007 0.000212544020 -1106.95046573949 0.000001160579 -1106.95046751156 -0.000001772070 -1106.95046756704 -0.000000055482 -1106.95046759520 -0.000000028163 -1106.95046759703 -0.000000001825 -1106.95046759740 -0.000000000372 -1106.95046759739 0.000000000005 -1106.95046760 18 1.101625955743e+03 -6.475777733332e+03 2.320578975610e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=785189012. IVT= 257662 IEndB= 257662 NGot= 939524096 MDV= 165428965 LenX= 165428965 LenY= 165350124 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= 39340 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523372 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=784944464. 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.68D-14 1.00D-09 XBig12= 1.31D+03 3.03D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.68D-14 1.00D-09 XBig12= 5.00D+02 2.94D+00. 132 vectors produced by pass 2 Test12= 1.68D-14 1.00D-09 XBig12= 1.49D+00 9.08D-02. 132 vectors produced by pass 3 Test12= 1.68D-14 1.00D-09 XBig12= 7.13D-04 2.10D-03. 90 vectors produced by pass 4 Test12= 1.68D-14 1.00D-09 XBig12= 1.38D-07 3.69D-05. 15 vectors produced by pass 5 Test12= 1.68D-14 1.00D-09 XBig12= 1.69D-11 3.60D-07. 2 vectors produced by pass 6 Test12= 1.68D-14 1.00D-09 XBig12= 3.91D-15 5.02D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 635 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 247.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 370.403 5.495 247.509 -22.848 6.201 125.870 707.294 13.311 577.193 -79.041 32.145 210.421 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4506.600S 2017-05-29T21:55:30.000+02:00 -18.77768 -18.74758 -18.74427 -18.74039 -14.04964 -14.04762 -10.01177 -10.00807 -9.97992 -9.96750 -9.96307 -9.94204 -9.94029 -9.93703 -9.93408 -9.93321 -9.92741 -9.92705 -9.92566 -9.92534 -9.92448 -9.92058 -9.91853 -9.88993 -0.96459 -0.94458 -0.94363 -0.91302 -0.89206 -0.85508 -0.81486 -0.76749 -0.74822 -0.72291 -0.70019 -0.69368 -0.68061 -0.64444 -0.62537 -0.61285 -0.58408 -0.57512 -0.57225 -0.55726 -0.53956 -0.51980 -0.49532 -0.48395 -0.47617 -0.47182 -0.45416 -0.44384 -0.43985 -0.43356 -0.42399 -0.42024 -0.41630 -0.41227 -0.39333 -0.39184 -0.37915 -0.37824 -0.37145 -0.36622 -0.36116 -0.35595 -0.35278 -0.34818 -0.34742 -0.34446 -0.33567 -0.32631 -0.31854 -0.31225 -0.31070 -0.29727 -0.29316 -0.28507 -0.26511 -0.24547 -0.24319 -0.23662 -0.23038 -0.22287 -0.20626 -0.20561 -0.19046 -0.11198 -0.05960 -0.05593 -0.02984 0.01653 0.02384 0.03902 0.04820 0.04862 0.06507 0.07883 0.08128 0.08891 0.09814 0.10414 0.10922 0.11775 0.11844 0.12564 0.13346 0.13462 0.13714 0.14247 0.14512 0.14793 0.15526 0.16009 0.16412 0.17322 0.17643 0.17825 0.18335 0.19403 0.19888 0.19948 0.20037 0.20251 0.20870 0.21032 0.22060 0.22789 0.23679 0.23799 0.24179 0.24465 0.25263 0.25698 0.26339 0.26661 0.27722 0.27942 0.28362 0.28484 0.28948 0.30191 0.30553 0.30800 0.31085 0.31583 0.32070 0.32622 0.33693 0.34176 0.34393 0.34593 0.34986 0.35550 0.36123 0.36894 0.37143 0.37908 0.38239 0.38304 0.39053 0.39703 0.40533 0.41037 0.41224 0.42325 0.42560 0.42784 0.44174 0.45255 0.45728 0.46927 0.47279 0.47710 0.48326 0.49605 0.50961 0.51639 0.53682 0.53840 0.55064 0.55936 0.57316 0.58318 0.59585 0.61323 0.61881 0.62748 0.63244 0.63603 0.65290 0.66977 0.67458 0.68428 0.70092 0.71541 0.72313 0.73588 0.76912 0.77322 0.78179 0.79353 0.80972 0.82535 0.83519 0.83630 0.85417 0.85944 0.86621 0.87992 0.89081 0.90870 0.91436 0.92257 0.93066 0.94430 0.95200 0.96270 0.97442 0.98200 1.00159 1.00372 1.00621 1.02606 1.02920 1.03305 1.05379 1.06403 1.06725 1.07487 1.07913 1.09108 1.12870 1.13579 1.14550 1.15158 1.15309 1.17082 1.18878 1.20267 1.22322 1.25040 1.25434 1.28129 1.28372 1.30677 1.34885 1.37632 1.42019 1.46733 1.50596 1.55503 1.62802 1.64602 1.73072 1.73852 22.24515 22.45841 22.48353 22.49621 22.52217 22.55689 22.58460 22.58852 22.59150 22.60027 22.62305 22.62770 22.66256 22.68314 22.71371 22.72231 22.77272 22.80226 31.51505 31.52223 41.46091 41.49409 41.56468 41.57865 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 41 42 43 44 O O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.257946 -0.249365 -0.435660 -0.450682 -0.214605 -0.409558 0.207161 0.153585 0.284565 0.146611 0.285287 0.045058 -0.340976 0.038660 -0.411272 -0.418618 -0.391198 -0.372886 -0.402212 -0.266241 -0.351602 -0.448760 -0.326774 -0.302828 0.244467 0.238025 0.272763 0.248041 0.200498 0.281332 0.241710 0.224358 0.307750 0.235815 0.240335 0.214588 0.241510 0.223271 0.186463 0.221339 0.191763 0.196703 0.330631 0.348893 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O N N C C C C C C C C C C C C C C C C C C -0.257946 -0.249365 -0.105029 -0.101789 -0.214605 -0.101808 0.207161 0.153585 0.284565 0.146611 0.285287 0.045058 0.141516 0.038660 -0.138509 -0.170577 -0.190700 -0.091554 0.063856 -0.030426 0.103321 0.016021 0.081028 0.085639 0.00000 -3.73660627e+00 -1.56022259e-01 -2.93358641e-01 3.70403235e+02 5.49531427e+00 2.47509317e+02 -2.28480961e+01 6.20099425e+00 1.25870307e+02 -6.9767 -2.3857 -0.0007 -0.0005 -0.0005 6.3025 17.7864 26.8272 38.1348 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.7633 26.2700 38.1126 40.7844 55.0558 66.5819 72.4853 94.1007 113.0315 121.0932 124.9090 151.4688 173.1990 197.6615 210.0573 245.6556 268.0754 276.0213 289.0768 302.0227 318.5072 329.8271 340.0782 365.7591 373.6526 403.8457 410.7394 441.5781 452.3684 470.3305 481.5877 492.6138 504.4806 548.0909 580.9153 598.9730 646.0027 652.4503 676.6279 716.4282 744.0825 754.8472 770.0779 779.1808 794.3363 818.9666 822.7812 837.0925 850.7222 874.7074 889.3032 932.1304 932.7398 959.6387 976.6739 987.0077 991.8449 995.6957 1024.1498 1044.3743 1054.3461 1060.2814 1065.1755 1081.8074 1096.5061 1107.8553 1132.0435 1159.1130 1189.1587 1190.6885 1193.5722 1209.7388 1222.5129 1231.3846 1253.6472 1257.9124 1266.5879 1284.8044 1292.4545 1315.3663 1326.1460 1334.1390 1337.5598 1347.9911 1353.9179 1370.6071 1386.2069 1387.4796 1392.9739 1418.3333 1420.2133 1442.0539 1447.4341 1457.8626 1467.1414 1468.7953 1482.8349 1488.0730 1491.6166 1502.0214 1544.3182 1561.2495 1573.7699 1589.5010 1608.4003 1627.9085 2933.4701 2948.9959 2949.5999 2980.1601 2990.1898 2990.8957 3008.0965 3034.1464 3053.0457 3071.2651 3076.2190 3104.0276 3116.1878 3150.8569 3151.2185 3169.6480 3175.3101 3557.5810 3568.5399 3573.2016 5.8853 6.3288 5.5512 6.0446 3.2178 2.5678 2.1231 5.1359 3.7384 5.8464 3.1602 3.7195 4.9954 4.1767 3.8112 3.1480 3.6732 3.0164 1.1069 3.8396 2.2993 1.7996 3.6453 3.3853 7.2293 3.1101 1.9459 4.0783 4.9939 4.0461 5.9123 4.7725 4.2638 6.1221 4.2212 5.6427 4.8467 6.0347 5.1527 3.5685 5.9550 1.3604 2.1326 2.7405 1.7790 1.9330 3.2861 1.5572 2.4114 1.8430 2.3841 1.6732 2.1227 3.9573 3.9620 1.4172 3.0745 1.3750 4.1219 3.1969 2.8640 2.2920 2.3541 1.8430 2.3117 1.5339 1.9145 1.8942 1.3172 1.2660 1.7273 1.3018 2.0841 2.1968 2.4206 1.2648 1.3907 1.1859 1.1028 1.7342 1.9914 1.3541 1.4158 1.5766 1.8179 2.1679 1.6581 1.2692 2.7272 1.4858 4.7361 1.2540 1.9904 2.7821 1.0799 1.1847 1.0908 1.0858 1.0922 2.7526 4.5787 7.0802 6.0663 7.2044 7.7189 7.4517 1.0552 1.0596 1.0688 1.1044 1.0892 1.0614 1.0782 1.0594 1.0945 1.1003 1.0997 1.1059 1.0876 1.0906 1.0889 1.0978 1.0942 1.0661 1.0760 1.0666 0.0011 0.0026 0.0048 0.0059 0.0057 0.0067 0.0066 0.0268 0.0281 0.0505 0.0291 0.0503 0.0883 0.0961 0.0991 0.1119 0.1555 0.1354 0.0545 0.2064 0.1374 0.1153 0.2484 0.2668 0.5947 0.2988 0.1934 0.4685 0.6021 0.5273 0.8079 0.6824 0.6393 1.0836 0.8393 1.1928 1.1917 1.5136 1.3899 1.0792 1.9426 0.4567 0.7451 0.9803 0.6614 0.7639 1.3107 0.6429 1.0282 0.8308 1.1109 0.8566 1.0881 2.1472 2.2267 0.8135 1.7820 0.8032 2.5473 2.0544 1.8758 1.5182 1.5737 1.2708 1.6376 1.1092 1.4456 1.4994 1.0974 1.0575 1.4498 1.1225 1.8351 1.9626 2.2414 1.1792 1.3145 1.1534 1.0854 1.7679 2.0635 1.4200 1.4924 1.6879 1.9634 2.3995 1.8772 1.4395 3.1178 1.7611 5.6283 1.5364 2.4568 3.4838 1.3695 1.5058 1.4131 1.4166 1.4317 3.6588 6.4338 10.1681 8.8523 10.7243 11.7650 11.6349 5.3500 5.4292 5.4787 5.7789 5.7377 5.5941 5.7482 5.7461 6.0110 6.1149 6.1312 6.2780 6.2224 6.3795 6.3709 6.4982 6.5000 7.9502 8.0732 8.0234 0.1421 0.3242 2.6143 0.4098 5.9432 6.3096 3.3424 3.2837 3.8574 4.7095 1.7306 5.0287 1.5546 1.7360 4.1161 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