Gaussian 09 GINC-KIMIK2025 CBGUSER 000041823 EM64L-G09RevD.01 9-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 244.20269999999988 0 1 AuxInfo=1/0/N:20,6,7,18,19,12,13,8,9,10,11,15,16,3,14,4,5,17,2,1/E:(2,3)(6,7)(8,9)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3/rA:44OCCC3C3CCC3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s4;s4;s5;s5;s8;s9;s12s13;s10;s11;s1s15s16;s14;s1;s19;s2;s3;s6;s6;s6;s7;s7;s7;s8;s9;s10;s11;s12;s13;s15;s16;s18;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7492.inp" -scrdir="/scratch/" chk=000041823.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 000041823 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 12 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 1 1 1 1 15.9949146 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 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 1.0078250 1.0078250 0 0 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 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 1 1 2 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 18 18 18 19 19 19 20 20 20 17 19 3 4 5 21 6 7 22 8 9 10 11 23 24 25 26 27 28 12 29 13 30 15 31 16 32 14 33 14 34 18 17 35 17 36 37 38 39 20 40 41 42 43 44 1.3609 1.4268 1.5656 1.5279 1.5278 1.1018 1.5374 1.5374 1.0958 1.3771 1.377 1.3767 1.377 1.0957 1.0956 1.093 1.0942 1.0954 1.0957 1.3949 1.0856 1.3949 1.0832 1.3948 1.0855 1.3949 1.0845 1.3948 1.0868 1.395 1.0869 1.4913 1.3951 1.0866 1.395 1.0859 1.0946 1.0955 1.0953 1.5138 1.0972 1.0955 1.0937 1.0951 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 3 3 3 4 4 5 2 2 2 6 6 7 2 2 8 2 2 10 3 3 3 23 23 24 3 3 3 26 26 27 4 4 12 4 4 13 5 5 15 5 5 16 8 8 14 9 9 14 12 12 13 10 10 17 11 11 17 1 1 15 14 14 14 37 37 38 1 1 1 20 20 40 19 19 19 42 42 43 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 19 4 5 21 5 21 21 6 7 22 7 22 22 8 9 9 10 11 11 23 24 25 24 25 25 26 27 28 27 28 28 12 29 29 13 30 30 15 31 31 16 32 32 14 33 33 14 34 34 13 18 18 17 35 35 17 36 36 15 16 16 37 38 39 38 39 39 20 40 41 40 41 41 42 43 44 43 44 44 117.0771 114.2404 114.1965 104.5523 110.016 105.7625 107.3283 111.5663 111.5779 111.1008 108.0344 108.3905 105.9366 118.7055 118.6713 122.6232 118.6792 118.6749 122.646 110.5874 111.0879 112.3302 107.7209 106.9302 107.975 111.6552 111.2197 110.7413 108.2722 106.9141 107.854 118.691 121.8155 119.4934 118.6868 123.6533 117.6515 118.6859 121.9722 119.3418 118.6782 122.5458 118.7632 119.9967 119.3144 120.6888 119.9975 119.3419 120.6605 120.0047 119.9925 120.0028 119.9982 119.682 120.3198 119.9966 117.6651 122.3109 119.9812 120.0237 119.9951 110.0686 111.1462 111.1517 108.6961 108.6951 106.9819 109.0168 111.8426 109.1791 107.4288 109.772 109.5717 110.9906 110.6047 110.6361 108.7941 108.8339 106.8644 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 17 17 17 4 4 4 5 5 5 21 21 21 3 3 5 5 21 21 3 3 4 4 21 21 2 2 2 7 7 7 22 22 22 2 2 2 6 6 6 22 22 22 2 2 9 9 2 2 8 8 2 2 11 11 2 2 10 10 4 4 29 29 4 4 30 30 5 5 31 31 5 5 32 32 8 8 33 33 9 9 34 34 12 12 12 13 13 13 10 10 35 35 11 11 36 36 1 1 1 40 40 40 41 41 41 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 19 17 17 19 19 19 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 18 18 18 18 18 18 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 15 16 20 40 41 6 7 22 6 7 22 6 7 22 8 9 8 9 8 9 10 11 10 11 10 11 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 12 29 12 29 13 30 13 30 15 31 15 31 16 32 16 32 14 33 14 33 14 34 14 34 17 35 17 35 17 36 17 36 13 18 13 18 12 18 12 18 37 38 39 37 38 39 1 16 1 16 1 15 1 15 42 43 44 42 43 44 42 43 44 149.9956 -30.0273 -150.5967 -31.9463 89.4883 59.5284 -179.5213 -61.5455 -172.6026 -51.6523 66.3235 -55.6018 65.3485 -176.6756 -144.7924 35.2057 85.235 -94.7669 -30.3725 149.6256 114.7857 -65.22 -115.2182 64.7761 -0.6032 179.3911 177.9023 58.3424 -62.7192 54.907 -64.6528 174.2855 -59.458 -179.0179 59.9205 64.5711 -56.4958 -176.4111 -172.4408 66.4924 -53.4229 -56.4629 -177.5297 62.555 -179.9938 -0.0562 0.0081 179.9458 -179.9997 1.0782 -0.0017 -178.9238 -179.9918 -0.0404 0.0141 179.9654 179.9974 1.3169 -0.0085 -178.689 -0.0127 -179.9004 -179.9518 0.1604 -0.0003 -179.888 178.9868 -0.9009 -0.014 179.9879 -179.9667 0.0352 0.0029 -178.1355 178.734 0.5956 0.011 -179.9526 179.8972 -0.0664 -0.0044 179.9591 179.8818 -0.1546 90.0074 -149.5141 -30.4734 -89.9562 30.5223 149.563 179.986 0.0088 -0.0159 -179.993 -179.9803 -0.0032 -1.9312 178.0459 -179.3935 -58.5364 59.678 59.2292 -179.9137 -61.6994 -59.8456 61.0115 179.2258 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 241 264 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= 14196 NPrTT= 71368 LenC2= 12434 LenP2D= 39306. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 4.99D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 241 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00253 0.00270 0.00324 0.00361 0.00444 0.00548 0.00693 0.00875 0.01562 0.01618 0.01709 0.02021 0.02141 0.02154 0.02156 0.02157 0.02158 0.02167 0.02187 0.02202 0.02242 0.02255 0.02277 0.02285 0.02323 0.02347 0.02383 0.03506 0.03968 0.04772 0.04931 0.05341 0.05360 0.05501 0.05537 0.05559 0.05599 0.05718 0.05742 0.05795 0.06498 0.07147 0.07269 0.10979 0.13527 0.14916 0.15582 0.15995 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16010 0.16018 0.16024 0.16060 0.16109 0.16177 0.16777 0.17809 0.19192 0.20960 0.21980 0.22011 0.22398 0.22961 0.23295 0.23503 0.24203 0.24254 0.24993 0.25137 0.26166 0.27384 0.28546 0.28968 0.29166 0.30428 0.30986 0.31858 0.33444 0.33583 0.33956 0.34100 0.34161 0.34169 0.34177 0.34184 0.34191 0.34202 0.34228 0.34243 0.34277 0.34342 0.34444 0.34643 0.34864 0.35162 0.35183 0.35223 0.35277 0.35333 0.35465 0.35598 0.35830 0.37440 0.42336 0.42442 0.43475 0.43757 0.44848 0.46479 0.46505 0.46703 0.48559 0.49076 0.49288 0.52477 0.54048 RFO step: Lambda=-1.37177878D-07. 1 2 3 0.00188143 0.00000223 0.00000000 0.00000128 0.00000019 0.00000019 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 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 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 2.65651 2.78729 2.96764 2.90482 2.90788 2.09955 2.92479 2.92275 2.09873 2.67969 2.68066 2.68371 2.67512 2.08997 2.09320 2.08542 2.08499 2.09346 2.08973 2.66687 2.07403 2.66867 2.07222 2.66006 2.07321 2.67044 2.07097 2.68053 2.07369 2.67935 2.07390 2.87132 2.67636 2.06823 2.67902 2.06775 2.09326 2.08717 2.08729 2.88474 2.09740 2.09755 2.08873 2.08512 2.08502 2.05457 1.98741 1.95556 1.84721 1.93361 1.86788 1.86348 1.93966 1.94459 1.88677 1.91853 1.89636 1.87590 2.08452 2.14749 2.05025 2.10334 2.12622 2.05351 1.93084 1.92587 1.95659 1.87833 1.88830 1.88135 1.95382 1.93174 1.92603 1.88216 1.88865 1.87906 2.11951 2.07857 2.08505 2.11441 2.09422 2.07450 2.12229 2.08309 2.07780 2.12443 2.08803 2.07057 2.11271 2.08702 2.08345 2.11706 2.08455 2.08157 2.05243 2.11491 2.11561 2.09120 2.12086 2.07112 2.08594 2.08338 2.11382 2.01705 2.17716 2.08897 1.93995 1.94634 1.94611 1.87183 1.87141 1.88462 1.86456 1.91113 1.91103 1.94171 1.94176 1.89339 1.92284 1.93077 1.93060 1.89428 1.89436 1.89000 3.13490 -0.00317 -3.13640 -1.03175 1.04212 1.00274 -3.13437 -1.07688 -3.06876 -0.92268 1.13481 -1.04411 1.10197 -3.12372 -2.53899 0.65007 1.52110 -1.57303 -0.50415 2.68491 1.84729 -1.27724 -2.19545 0.96321 -0.16749 2.99117 -3.11764 1.08890 -1.00823 1.00456 -1.07209 3.11396 -1.04378 -3.12042 1.06563 1.05251 -1.04782 -3.12604 -3.07256 1.11030 -0.96792 -1.01153 -3.11185 1.09311 -3.09625 0.03356 0.00050 3.13030 3.09417 -0.05946 -0.00083 3.12872 -3.12130 0.01689 0.00392 -3.14108 3.11690 -0.04391 -0.00809 3.11428 -0.00172 3.13895 -3.13148 0.00919 0.00240 3.14147 -3.12729 0.01178 0.00168 -3.13953 -3.13652 0.00546 0.00660 3.13821 -3.11596 0.01566 0.00314 -3.11560 -3.13753 0.02691 -0.00348 3.11525 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0.00001 -0.00001 0.00002 -0.00001 -0.00003 0.00002 -0.00010 0.00021 -0.00008 -0.00010 0.00010 -0.00002 -0.00015 0.00008 -0.00001 0.00002 0.00002 0.00003 -0.00042 -0.00090 -0.00125 -0.00132 -0.00127 0.00113 0.00107 0.00093 0.00086 0.00080 0.00065 0.00078 0.00072 0.00058 -0.00204 -0.00185 -0.00186 -0.00167 -0.00180 -0.00161 0.00050 0.00054 0.00046 0.00050 0.00056 0.00060 0.00031 0.00034 0.00035 0.00053 0.00056 0.00057 0.00051 0.00054 0.00055 -0.00025 -0.00018 -0.00018 -0.00024 -0.00017 -0.00018 -0.00016 -0.00009 -0.00009 0.00026 0.00028 0.00008 0.00011 -0.00030 -0.00039 -0.00012 -0.00021 0.00004 -0.00037 0.00000 -0.00041 0.00021 0.00022 0.00025 0.00026 0.00001 0.00002 -0.00001 -0.00001 0.00007 0.00001 0.00016 0.00009 -0.00030 -0.00030 0.00012 0.00011 -0.00020 0.00031 -0.00021 0.00030 -0.00006 -0.00004 -0.00007 -0.00004 0.00002 0.00000 0.00009 0.00006 -0.00088 -0.00089 -0.00086 -0.00085 -0.00086 -0.00083 -0.00011 0.00034 -0.00011 0.00035 0.00040 -0.00010 -0.00012 -0.00062 -0.00123 -0.00124 -0.00115 -0.00136 -0.00137 -0.00128 -0.00133 -0.00134 -0.00125 0.00006 -0.00029 -0.00026 -0.00001 0.00000 0.00000 0.00002 -0.00003 0.00004 0.00012 0.00002 -0.00001 0.00013 0.00000 0.00002 0.00000 0.00002 0.00003 -0.00001 -0.00010 0.00003 -0.00004 0.00004 0.00000 0.00004 -0.00016 0.00005 0.00007 0.00002 -0.00001 0.00002 -0.00004 -0.00007 0.00001 0.00011 -0.00002 0.00003 -0.00001 0.00001 -0.00005 0.00008 0.00008 -0.00001 -0.00001 0.00002 -0.00011 0.00015 -0.00011 0.00005 -0.00024 0.00018 -0.00002 0.00011 -0.00032 -0.00007 0.00012 0.00010 0.00007 0.00001 0.00008 -0.00010 0.00018 -0.00011 -0.00008 0.00001 -0.00002 -0.00001 -0.00003 0.00007 -0.00002 -0.00005 -0.00010 0.00008 0.00000 0.00007 0.00001 0.00004 -0.00009 0.00005 0.00006 -0.00012 0.00006 0.00009 -0.00009 0.00000 0.00005 -0.00017 0.00012 0.00003 0.00000 -0.00003 0.00003 -0.00002 -0.00002 -0.00006 0.00003 0.00002 -0.00009 0.00008 0.00001 -0.00004 0.00017 -0.00012 -0.00013 0.00005 0.00007 -0.00002 0.00000 0.00002 -0.00003 -0.00005 0.00007 -0.00018 0.00014 0.00002 -0.00005 0.00017 -0.00010 -0.00019 0.00014 -0.00008 0.00004 -0.00001 0.00010 0.00157 0.00140 -0.00308 -0.00316 -0.00319 0.00085 0.00086 0.00071 0.00055 0.00056 0.00041 0.00050 0.00051 0.00036 -0.00239 -0.00221 -0.00216 -0.00198 -0.00212 -0.00194 0.00033 0.00051 0.00026 0.00043 0.00034 0.00052 0.00066 0.00071 0.00075 0.00090 0.00095 0.00100 0.00070 0.00075 0.00079 -0.00036 -0.00026 -0.00025 -0.00036 -0.00025 -0.00025 -0.00013 -0.00003 -0.00002 0.00037 0.00032 0.00020 0.00015 -0.00040 -0.00056 -0.00022 -0.00038 0.00003 -0.00021 -0.00014 -0.00038 0.00012 -0.00002 0.00029 0.00014 -0.00004 -0.00005 0.00001 0.00000 0.00008 0.00006 0.00025 0.00022 -0.00014 -0.00011 0.00011 0.00013 -0.00017 0.00010 -0.00002 0.00025 -0.00010 0.00004 -0.00009 0.00004 0.00008 -0.00006 0.00010 -0.00003 -0.00101 -0.00106 -0.00095 -0.00087 -0.00092 -0.00081 0.00010 0.00026 0.00008 0.00024 0.00006 -0.00011 -0.00022 -0.00039 -0.00168 -0.00167 -0.00151 -0.00172 -0.00170 -0.00154 -0.00168 -0.00166 -0.00150 2.65656 2.78699 2.96737 2.90481 2.90788 2.09955 2.92481 2.92272 2.09877 2.67981 2.68068 2.68369 2.67524 2.08997 2.09321 2.08542 2.08501 2.09349 2.08972 2.66677 2.07406 2.66862 2.07226 2.66005 2.07324 2.67028 2.07102 2.68060 2.07370 2.67934 2.07391 2.87128 2.67629 2.06824 2.67913 2.06773 2.09329 2.08716 2.08729 2.88469 2.09748 2.09763 2.08871 2.08511 2.08505 2.05446 1.98756 1.95545 1.84726 1.93338 1.86806 1.86346 1.93977 1.94427 1.88670 1.91866 1.89646 1.87596 2.08453 2.14757 2.05015 2.10353 2.12611 2.05343 1.93085 1.92584 1.95659 1.87830 1.88837 1.88133 1.95377 1.93164 1.92611 1.88216 1.88871 1.87906 2.11955 2.07847 2.08510 2.11447 2.09410 2.07456 2.12239 2.08299 2.07780 2.12447 2.08786 2.07069 2.11274 2.08703 2.08342 2.11710 2.08454 2.08155 2.05237 2.11494 2.11564 2.09111 2.12094 2.07113 2.08590 2.08355 2.11369 2.01692 2.17721 2.08905 1.93993 1.94634 1.94613 1.87181 1.87136 1.88468 1.86439 1.91127 1.91105 1.94167 1.94193 1.89329 1.92265 1.93091 1.93053 1.89432 1.89435 1.89010 3.13647 -0.00177 -3.13948 -1.03491 1.03894 1.00358 -3.13352 -1.07617 -3.06820 -0.92212 1.13522 -1.04360 1.10248 -3.12336 -2.54138 0.64786 1.51894 -1.57501 -0.50626 2.68298 1.84762 -1.27673 -2.19520 0.96364 -0.16714 2.99169 -3.11698 1.08961 -1.00748 1.00546 -1.07114 3.11496 -1.04308 -3.11967 1.06642 1.05215 -1.04807 -3.12629 -3.07292 1.11005 -0.96817 -1.01166 -3.11188 1.09309 -3.09588 0.03388 0.00070 3.13046 3.09377 -0.06002 -0.00105 3.12834 -3.12126 0.01668 0.00379 -3.14146 3.11702 -0.04394 -0.00780 3.11442 -0.00176 3.13889 -3.13147 0.00919 0.00248 3.14153 -3.12704 0.01200 0.00154 -3.13965 -3.13641 0.00559 0.00643 3.13832 -3.11598 0.01591 0.00304 -3.11556 -3.13762 0.02696 -0.00340 3.11520 3.14074 -0.02385 1.54847 -2.64696 -0.53858 -1.56930 0.51845 2.62683 -3.14147 -0.00305 -0.00027 3.13815 3.13726 -0.00085 0.00555 -3.13256 -3.14106 -1.04655 1.04781 1.05709 -3.13158 -1.03722 -1.05615 1.03837 3.13273 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000015 0.006691 0.001882 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.459002e-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 1 1 2 2 2 2 3 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 18 18 18 19 19 19 20 20 20 17 19 3 4 5 21 6 7 22 8 9 10 11 23 24 25 26 27 28 12 29 13 30 15 31 16 32 14 33 14 34 18 17 35 17 36 37 38 39 20 40 41 42 43 44 1.4058 1.475 1.5704 1.5372 1.5388 1.111 1.5477 1.5467 1.1106 1.418 1.4185 1.4202 1.4156 1.106 1.1077 1.1036 1.1033 1.1078 1.1058 1.4112 1.0975 1.4122 1.0966 1.4076 1.0971 1.4131 1.0959 1.4185 1.0973 1.4179 1.0975 1.5194 1.4163 1.0945 1.4177 1.0942 1.1077 1.1045 1.1045 1.5265 1.1099 1.11 1.1053 1.1034 1.1033 -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 = -0.0001|-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 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 17 3 3 3 4 4 5 2 2 2 6 6 7 2 2 8 2 2 10 3 3 3 23 23 24 3 3 3 26 26 27 4 4 12 4 4 13 5 5 15 5 5 16 8 8 14 9 9 14 12 12 13 10 10 17 11 11 17 1 1 15 14 14 14 37 37 38 1 1 1 20 20 40 19 19 19 42 42 43 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 19 4 5 21 5 21 21 6 7 22 7 22 22 8 9 9 10 11 11 23 24 25 24 25 25 26 27 28 27 28 28 12 29 29 13 30 30 15 31 31 16 32 32 14 33 33 14 34 34 13 18 18 17 35 35 17 36 36 15 16 16 37 38 39 38 39 39 20 40 41 40 41 41 42 43 44 43 44 44 117.7181 113.87 112.0454 105.8372 110.7878 107.0214 106.7694 111.1345 111.4168 108.104 109.9239 108.6535 107.4811 119.4342 123.042 117.4706 120.5126 121.8232 117.6572 110.6291 110.3441 112.1045 107.6204 108.1915 107.7935 111.9454 110.6805 110.3532 107.8396 108.2114 107.6621 121.4388 119.0931 119.4647 121.1469 119.9898 118.8598 121.5985 119.3521 119.0492 121.7207 119.6352 118.6351 121.0494 119.5776 119.373 121.2988 119.436 119.265 117.5953 121.1756 121.2158 119.817 121.5163 118.6667 119.5156 119.3691 121.1127 115.5684 124.7419 119.6894 111.1509 111.517 111.5038 107.2482 107.2239 107.9805 106.8316 109.4995 109.494 111.252 111.2547 108.4831 110.1703 110.6252 110.6155 108.5342 108.5387 108.2892 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 19 19 17 17 17 4 4 4 5 5 5 21 21 21 3 3 5 5 21 21 3 3 4 4 21 21 2 2 2 7 7 7 22 22 22 2 2 2 6 6 6 22 22 22 2 2 9 9 2 2 8 8 2 2 11 11 2 2 10 10 4 4 29 29 4 4 30 30 5 5 31 31 5 5 32 32 8 8 33 33 9 9 34 34 12 12 12 13 13 13 10 10 35 35 11 11 36 36 1 1 1 40 40 40 41 41 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 17 17 19 19 19 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 18 18 18 18 18 18 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 15 16 20 40 41 6 7 22 6 7 22 6 7 22 8 9 8 9 8 9 10 11 10 11 10 11 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 12 29 12 29 13 30 13 30 15 31 15 31 16 32 16 32 14 33 14 33 14 34 14 34 17 35 17 35 17 36 17 36 13 18 13 18 12 18 12 18 37 38 39 37 38 39 1 16 1 16 1 15 1 15 42 43 44 42 43 44 42 43 179.6164 -0.1817 -179.7027 -59.1147 59.7092 57.4526 -179.5865 -61.7007 -175.8269 -52.866 65.0198 -59.8228 63.1381 -178.9761 -145.4736 37.2461 87.1524 -90.1279 -28.8855 153.8342 105.8419 -73.1803 -125.7902 55.1876 -9.5962 171.3816 -178.6276 62.3893 -57.7675 57.5568 -61.4262 178.417 -59.8039 -178.7869 61.0562 60.3044 -60.0355 -179.1087 -176.0447 63.6154 -55.4578 -57.9562 -178.2961 62.6307 -177.4018 1.9227 0.0287 179.3532 177.2827 -3.4069 -0.0476 179.2627 -178.8371 0.9675 0.2249 -179.9705 178.5852 -2.5161 -0.4637 178.435 -0.0986 179.8484 -179.4206 0.5264 0.1374 179.9928 -179.1806 0.6749 0.0961 -179.882 -179.7091 0.3128 0.3781 179.8064 -178.5313 0.897 0.1797 -178.5108 -179.7673 1.5421 -0.1992 178.4908 179.9451 -1.3649 88.7787 -151.5992 -30.8038 -89.8644 29.7578 150.5531 -179.9985 -0.1896 -0.0198 179.7891 179.7484 -0.0419 0.3302 -179.46 -179.8732 -59.8673 60.1215 60.6652 -179.3289 -59.3401 -60.4168 59.5891 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 244.20269999999988 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3.387704 2.415959 0.000000 7.675687 3.782108 4.917344 2.384623 4.483144 5.012600 6.260854 1.394894 2.789855 5.136224 4.963604 0.000000 7.812877 3.781748 4.305810 2.384533 4.546623 4.439517 5.814149 2.789745 1.394877 5.691515 4.502022 2.416059 0.000000 8.166955 4.281193 5.126597 2.753327 5.014015 5.171165 6.600389 2.415886 2.416058 5.927253 5.181558 1.394777 1.394981 0.000000 2.386539 3.781435 4.774418 4.675431 2.384207 6.114446 4.606772 4.976803 5.595248 1.394849 2.789817 6.131267 6.643126 6.875565 0.000000 2.387001 3.781642 4.461429 4.347987 2.384449 5.952884 4.633556 5.072016 4.677716 2.789845 1.394919 5.987371 5.657280 6.244085 2.416206 0.000000 1.360868 4.280934 5.125558 5.013809 2.753171 6.592477 5.046016 5.494290 5.638883 2.416110 2.416102 6.505901 6.628514 7.014401 1.395060 1.395003 0.000000 9.352238 5.772533 6.571955 4.244667 6.457268 6.508989 8.065625 3.781632 3.781860 7.335275 6.529723 2.499824 2.500126 1.491341 8.208196 7.496930 8.280908 0.000000 1.426784 6.418707 7.214983 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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 1.13219 0.85949 0.93565 0.88714 1.09432 1.14342 1.24530 0.27231 0.30606 0.37081 1.17427 0.81385 0.71541 0.71642 0.86989 0.86762 0.90908 0.03875 0.07977 0.20013 1.17433 0.81412 0.72554 0.55184 0.86072 0.85684 0.89610 -0.00124 0.05482 0.14543 1.17433 0.81382 0.75474 0.37072 0.82370 0.86559 0.93216 0.06122 -0.03976 -0.30389 1.17431 0.81382 0.75321 0.36908 0.89698 0.81022 0.92031 -0.13777 0.12173 -0.31317 1.17422 0.81426 0.72514 0.69567 0.88384 0.91904 0.91838 0.15656 0.22028 0.22441 1.17422 0.81424 0.72432 0.70151 0.91199 0.88879 0.91927 0.19387 0.17799 0.22466 1.17432 0.81397 0.75114 0.53405 0.83469 0.87631 0.93861 0.19082 0.14469 0.19121 1.17429 0.81394 0.74983 0.52457 0.83601 0.88193 0.93837 0.17775 0.13463 0.17227 1.17433 0.81400 0.75113 0.53708 0.91789 0.80148 0.92754 0.12000 0.23786 0.19248 1.17430 0.81389 0.74857 0.54542 0.92198 0.79810 0.93109 0.10126 0.19607 0.16400 1.17435 0.81399 0.75111 0.53879 0.83035 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0.27038 0.52232 0.26986 0.51249 0.27937 0.51266 0.25679 0.51232 0.25854 0.3728 -1.3366 1.0235 1.7243 -119.4461 -117.7045 -110.9836 3.9698 -3.4161 -2.2755 -3.4014 -1.6598 5.0612 3.9698 -3.4161 -2.2755 -11.8292 -20.9482 -12.1150 2.6829 -58.9974 24.4951 -0.7246 -2.4568 -3.0252 11.7098 -6892.2378 -2666.4450 -666.3407 17.2020 -86.2956 -46.3703 15.3132 14.7359 -11.6021 -1507.4607 -1213.6643 -539.4237 -35.5152 -11.8243 -32.8988 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 0 244.20269999999988 AuxInfo=1/0/N:20,6,7,18,19,12,13,8,9,10,11,15,16,3,14,4,5,17,2,1/E:(2,3)(6,7)(8,9)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3/rA:44OCCC3C3CCC3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s4;s4;s5;s5;s8;s9;s12s13;s10;s11;s1s15s16;s14;s1;s19;s2;s3;s6;s6;s6;s7;s7;s7;s8;s9;s10;s11;s12;s13;s15;s16;s18;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.796464 0.000000 6.543567 1.570406 0.000000 6.537292 1.537165 2.604370 0.000000 4.258712 1.538784 2.578385 2.531740 0.000000 8.051111 2.571842 1.547732 3.072733 3.943095 0.000000 6.296569 2.575290 1.546654 3.962216 2.997817 2.533595 0.000000 7.005565 2.552656 3.839783 1.418032 3.338786 4.086827 5.068903 0.000000 7.126017 2.598662 3.072000 1.418546 3.413552 3.396654 4.566647 2.424647 0.000000 3.689347 2.569784 3.564596 3.672727 1.420156 4.854905 3.471952 4.125022 4.746025 0.000000 3.766277 2.582454 3.288773 3.090588 1.415611 4.720066 3.784221 4.010571 3.444920 2.426348 0.000000 7.942353 3.863668 5.015386 2.467797 4.575444 5.089831 6.359982 1.411246 2.809016 5.410010 4.979458 0.000000 8.048220 3.892987 4.453830 2.465540 4.629242 4.553152 5.966762 2.803549 1.412198 5.896752 4.534748 2.426032 0.000000 8.446382 4.418372 5.292233 2.882495 5.136599 5.310141 6.767664 2.463466 2.466777 6.205803 5.226915 1.418474 1.417852 0.000000 2.387577 3.874378 4.767117 4.851092 2.468436 6.158605 4.505650 5.255830 5.780785 1.407642 2.815347 6.420893 6.856833 7.164025 0.000000 2.501482 3.888144 4.566117 4.428965 2.470727 6.055922 4.754387 5.172727 4.766081 2.818387 1.413135 6.066329 5.722313 6.333492 2.450419 0.000000 1.405763 4.394575 5.180925 5.162287 2.856030 6.674649 5.060854 5.706130 5.793102 2.443326 2.445549 6.713157 6.786524 7.224321 1.416270 1.417674 0.000000 9.667663 5.937705 6.769781 4.401701 6.610472 6.679927 8.264920 3.859573 3.862266 7.649540 6.597932 2.559722 2.559691 1.519437 8.536481 7.605930 8.521379 0.000000 1.474969 6.684839 7.335919 7.257479 5.171973 8.863794 7.197242 7.801903 7.597837 4.908049 4.315380 8.590508 8.404799 8.892252 3.738953 2.903125 2.465871 10.004896 0.000000 2.410353 8.090011 8.752258 8.705341 6.557422 10.285298 8.489322 9.168348 9.101143 6.097717 5.806039 9.948041 9.885520 10.306960 4.787950 4.401244 3.732211 11.378863 1.526539 0.000000 6.182709 1.111035 2.157057 2.144096 2.142147 2.754670 2.787570 2.627933 3.429006 2.592367 3.449456 4.024633 4.587348 4.854012 3.997743 4.610604 4.827861 6.341691 7.240862 8.558126 0.000000 6.493663 2.187131 1.110602 2.850002 2.844721 2.174508 2.158136 4.242172 2.822465 4.039752 3.048666 5.249161 4.184447 5.253341 5.058329 4.303477 5.169064 6.672698 7.077830 8.540664 3.071776 0.000000 8.683426 3.537840 2.196540 4.083499 4.764956 1.105966 2.764841 5.161342 4.181309 5.662269 5.410231 6.100023 5.295563 6.181508 6.894616 6.690401 7.345501 7.487472 9.434542 10.846995 3.770517 2.517742 0.000000 8.341680 2.838895 2.194184 3.446161 4.237844 1.107672 2.792740 4.157320 4.091472 4.886091 5.261500 5.230355 5.177525 5.693446 6.250500 6.555205 6.978585 7.053333 9.296749 10.662244 2.563572 3.099396 1.786550 0.000000 8.478920 2.826720 2.213311 2.727323 4.283719 1.103555 3.511752 3.649684 2.773878 5.346697 4.927972 4.409148 3.715138 4.460257 6.657437 6.327656 7.079868 5.743647 9.211560 10.676800 3.117261 2.546651 1.789709 1.786577 0.000000 5.334452 2.848769 2.210196 4.285350 2.664118 3.509704 1.103328 5.392909 4.880151 2.974048 3.245932 6.694590 6.288235 7.104105 3.742910 3.964808 4.179072 8.608082 6.211365 7.464951 3.194487 2.505025 3.772705 3.825580 4.384343 0.000000 6.581474 2.829249 2.197631 4.268889 3.325209 2.815822 1.107811 5.137795 5.124500 3.439698 4.394444 6.493138 6.482320 7.098860 4.546079 5.314092 5.377646 8.600398 7.647744 8.860731 2.586649 3.090446 3.155916 2.619792 3.836454 1.787030 0.000000 7.110516 3.537937 2.191975 4.785617 4.027502 2.743465 1.105837 5.962008 5.178257 4.540277 4.635374 7.187289 6.551143 7.467449 5.482874 5.563537 5.938734 8.926609 7.916938 9.189336 3.783499 2.513359 2.511423 3.095443 3.766978 1.789646 1.787035 0.000000 6.869364 2.733846 4.139578 2.174594 3.382114 4.419846 5.121376 1.097530 3.421892 3.791775 4.316223 2.172544 3.900993 3.450988 4.931962 5.356398 5.617015 4.731237 7.828180 9.106347 2.391127 4.750533 5.525585 4.239232 4.186069 5.421029 4.969838 6.091435 0.000000 7.115764 2.825963 2.776580 2.183987 3.537286 3.206341 4.205956 3.426832 1.096571 4.945166 3.359110 3.905301 2.166026 3.448021 5.914954 4.662082 5.802096 4.724854 7.489308 9.013510 3.804955 2.167498 3.758009 4.120305 2.721199 4.487937 4.956981 4.646361 4.339996 0.000000 4.551451 2.764074 3.727288 3.934652 2.178965 4.780419 3.503700 4.196048 5.181452 1.097095 3.423882 5.544636 6.323089 6.504995 2.164438 3.915441 3.432263 7.951528 5.867327 6.951558 2.325431 4.452426 5.612932 4.562788 5.341647 3.236903 3.125093 4.574081 3.629596 5.468737 0.000000 4.657554 2.791999 3.260645 2.903424 2.176976 4.548339 4.061296 3.983504 2.791208 3.425261 1.095912 4.756259 3.811480 4.710897 3.910976 2.163865 3.431067 6.022736 4.959045 6.483392 3.834127 2.718198 5.168665 5.269628 4.577358 3.695211 4.827102 4.765056 4.549004 2.530457 4.338030 0.000000 8.486414 4.725757 5.958834 3.454491 5.362146 5.979168 7.230339 2.173615 3.906295 6.004651 5.835754 1.097348 3.424471 2.177890 6.957982 6.818734 7.329089 2.764886 9.177504 10.458914 4.703627 6.280029 7.010684 5.976248 5.318751 7.561965 7.247408 8.095541 2.492777 5.002633 6.033450 5.714599 0.000000 8.665709 4.769676 5.100025 3.452367 5.445963 5.147542 6.605053 3.900949 2.173028 6.776410 5.149551 3.423958 1.097458 2.176248 7.667849 6.267396 7.451562 2.763196 8.867843 10.355489 5.549368 4.636144 5.723501 5.893095 4.266583 6.911843 7.230926 7.065875 4.998413 2.480856 7.275968 4.267106 4.336693 0.000000 2.566530 4.757524 5.635385 5.774326 3.465587 6.962027 5.199311 6.041018 6.793551 2.188601 3.909673 7.210651 7.851733 8.063154 1.094459 3.433980 2.165831 9.414397 4.038281 4.777288 4.688312 6.024410 7.688220 6.926961 7.521068 4.441543 5.062481 6.149690 5.561946 6.967849 2.512607 5.005183 7.640694 8.699478 0.000000 2.792748 4.752260 5.306610 5.108453 3.451634 6.771405 5.559711 5.884592 5.181669 3.912399 2.170465 6.615283 5.997167 6.688069 3.450113 1.094207 2.193217 7.844130 2.597807 4.114027 5.574186 4.849045 7.333063 7.381344 6.966392 4.758301 6.231659 6.258424 6.194293 4.974609 5.009487 2.475025 7.387635 6.378016 4.346458 0.000000 10.591516 6.415239 7.112395 4.898177 7.280239 6.779137 8.628340 4.351377 4.359252 8.327789 7.385872 3.086634 3.094364 2.179517 9.317865 8.485123 9.393529 1.107703 10.984491 12.379913 6.733162 7.069887 7.523954 7.093539 5.766561 9.092619 8.918119 9.217734 5.180324 5.177011 8.532004 6.795690 3.193704 3.204482 10.186279 8.770319 0.000000 9.822204 6.434960 7.163485 4.921418 6.994681 7.159770 8.668600 4.615688 4.119752 8.118198 6.764379 3.433930 2.726724 2.181655 8.914535 7.695917 8.728839 1.104483 10.000044 11.375557 6.986431 6.897696 7.885190 7.669585 6.218266 8.946576 9.123180 9.276752 5.562988 4.806751 8.541816 6.064005 3.761545 2.520633 9.843654 7.782105 1.781128 0.000000 9.749023 6.421465 7.433195 4.921919 6.964680 7.425858 8.873037 4.120620 4.616518 7.860223 6.984839 2.730330 3.430412 2.181536 8.665652 7.879408 8.678736 1.104544 10.104801 11.404176 6.726849 7.414994 8.307572 7.701442 6.549312 9.160162 9.130428 9.619274 4.817816 5.556946 8.130988 6.531367 2.529188 3.754896 9.469008 8.133330 1.780898 1.786919 0.000000 2.121391 6.631531 7.407080 6.970606 5.172640 8.890383 7.497977 7.426946 7.212929 5.091174 4.189393 8.060599 7.862840 8.284431 4.067269 2.841032 2.748289 9.290566 1.109896 2.188711 7.247628 7.097063 9.522936 9.364784 9.107346 6.596099 7.987199 8.264412 7.533991 7.180471 6.093048 4.696831 8.614520 8.284446 4.502586 2.346375 10.310227 9.229373 9.342305 0.000000 2.121382 6.632359 7.058072 7.266345 5.180433 8.596181 6.862856 7.994339 7.474635 5.098761 4.198450 8.816660 8.347374 9.001143 4.073731 2.846856 2.752468 10.148001 1.109977 2.188807 7.289206 6.679540 9.055138 9.119703 8.977507 5.846865 7.433150 7.460311 8.118649 7.207716 6.099822 4.715118 9.509711 8.722902 4.508907 2.355436 11.094991 10.082878 10.362888 1.801401 0.000000 3.383807 8.853983 9.463769 9.380250 7.343481 10.998351 9.260830 9.881223 9.639941 7.024283 6.443413 10.575682 10.349861 10.817053 5.769268 5.032871 4.601407 11.813175 2.171549 1.105307 9.406341 9.146033 11.523487 11.451632 11.343775 8.233529 9.716756 9.908279 9.905991 9.499622 7.930534 6.986786 11.107238 10.723412 5.842491 4.525792 12.838714 11.712889 11.848401 2.535909 2.534395 0.000000 2.661239 8.341115 8.886873 9.124391 6.815953 10.425422 8.432060 9.650206 9.587984 6.230956 6.187294 10.541419 10.484011 10.955187 4.886671 4.824250 4.001393 12.106950 2.175883 1.103399 8.748454 8.724529 10.925266 10.759368 10.920508 7.367839 8.754101 9.070621 9.528699 9.444366 7.005033 6.932596 11.077694 10.982906 4.730972 4.662772 13.072917 12.147472 12.173442 3.105419 2.535014 1.792914 0.000000 2.663175 8.341578 9.165447 8.893105 6.811254 10.668512 8.954190 9.190060 9.387015 6.226740 6.181650 9.922987 10.105159 10.378773 4.883587 4.821182 3.999990 11.402976 2.175721 1.103347 8.715650 9.046344 11.314078 10.967692 11.027453 7.972496 9.227548 9.739137 9.040797 9.423678 7.001493 6.920197 10.325883 10.640052 4.727996 4.657710 12.418656 11.453601 11.323690 2.533179 3.105396 1.792922 1.788563 0.000000 0.4798846 0.1676795 0.1382893 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= 242 242 242 242 242 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 71368 LenC2= 12295 LenP2D= 38640. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 5.69D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 240 240 241 241 242 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -812.082687473676 -812.233647706156 -0.150960232480 -812.482838540362 -0.249190834206 -812.487492631535 -0.004654091173 -812.507416870169 -0.019924238634 -812.508087617781 -0.000670747611 -812.508110644141 -0.000023026360 -812.508123273763 -0.000012629622 -812.508224024946 -0.000100751183 -812.508224455416 -0.000000430470 -812.508224566283 -0.000000110867 -812.508224779904 -0.000000213622 -812.508224796626 -0.000000016722 -812.508224797127 -0.000000000500 -812.508224797332 -0.000000000206 -812.508224797321 0.000000000011 -812.508224797 16 8.095871701858e+02 -4.881824136969e+03 1.763142733577e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604252. IVT= 206126 IEndB= 206126 NGot= 939524096 MDV= 462638845 LenX= 462638845 LenY= 462576900 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.46674679e-01 -5.25876621e-01 4.02682203e-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 6 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 1 1 1 1 -0.025561056 0.004406177 -0.025175356 0.004138379 0.006681789 -0.002533097 -0.002039155 0.005304070 -0.006727888 -0.028858528 0.045270263 0.001282070 0.052807541 0.018958570 0.000223689 0.002144218 -0.003735621 0.003290238 -0.004197647 -0.002329746 0.001671529 0.008769070 -0.014117628 -0.014683578 0.013111333 -0.015634373 0.019305192 -0.019597988 -0.000827923 -0.011384264 -0.016574101 -0.008153052 0.014261268 -0.002445174 -0.000445962 -0.011282604 -0.000646031 0.002383071 0.009209008 0.007315883 -0.012908811 0.002390168 -0.009578795 0.004107104 -0.016366631 0.010376344 -0.001448860 0.017711888 0.011562200 0.002318569 0.005532190 0.002777858 -0.008550835 0.001308585 -0.011574666 -0.017624759 0.012092168 -0.006912297 0.004105756 -0.006192563 -0.001112921 0.003230121 -0.005489988 -0.000195495 -0.006259449 0.007389030 0.000430556 0.005803289 0.003567020 0.000182012 0.001946329 -0.007085087 0.005185172 -0.005911169 -0.000089200 -0.007001969 -0.002140201 -0.000247724 -0.000428058 0.002249372 -0.007111183 0.003057361 0.005104977 0.003373766 -0.004038163 0.003945685 -0.004984328 -0.003257935 0.007786749 0.002878179 0.003982823 0.002878011 -0.004201815 0.006312442 -0.000436105 0.003378221 0.002784469 -0.005448078 -0.004043289 0.003566801 -0.003760729 0.005158843 -0.006305419 -0.001193108 -0.002763513 -0.005546912 -0.003117636 0.003273890 0.008851926 -0.001528253 -0.000397712 0.002281480 -0.002164483 0.005668917 0.001469294 -0.004145225 -0.004850024 0.009446357 -0.000266008 0.002092487 0.000386105 0.001111811 0.010037859 -0.001455568 -0.005102169 0.004779788 -0.005776770 0.002944585 0.000612524 0.002165024 -0.003286114 -0.004878675 0.052807541 0.010098350 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -812.533611977021 -812.533695666389 -0.000083689368 -812.533695030806 0.000000635583 -812.533715962787 -0.000020931981 -812.533716092560 -0.000000129773 -812.533716265502 -0.000000172942 -812.533716461358 -0.000000195857 -812.533716468479 -0.000000007120 -812.533716469427 -0.000000000949 -812.533716469531 -0.000000000103 -812.533716469548 -0.000000000017 -812.533716470 11 8.081586963750e+02 -4.820306567845e+03 1.733260086377e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604252. IVT= 206126 IEndB= 206126 NGot= 939524096 MDV= 462638845 LenX= 462638845 LenY= 462576900 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.782242 -9.955404 -9.952436 -9.908055 -9.904597 -9.904219 -9.901379 -9.899749 -9.898970 -9.897873 -9.897651 -9.896237 -9.895796 -9.895700 -9.895261 -9.894803 -9.891029 -9.888122 -9.872817 -9.872203 -0.957823 -0.779690 -0.766851 -0.733050 -0.699865 -0.691437 -0.671133 -0.665479 -0.661520 -0.625863 -0.602722 -0.586320 -0.571008 -0.545813 -0.536158 -0.518142 -0.514535 -0.490145 -0.475139 -0.441775 -0.428127 -0.425412 -0.411173 -0.405521 -0.397780 -0.390455 -0.381997 -0.373732 -0.368837 -0.366963 -0.362970 -0.355069 -0.351691 -0.343574 -0.338795 -0.337066 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0.563065 0.595615 0.599668 0.612201 0.631475 0.636792 0.639198 0.643579 0.657191 0.675423 0.693714 0.728029 0.752025 0.762322 0.768989 0.775444 0.789437 0.826812 0.837084 0.850681 0.869608 0.881512 0.894637 0.909998 0.922674 0.932327 0.944513 0.961149 0.978315 0.986335 0.994368 1.000784 1.023175 1.038292 1.055619 1.058278 1.070208 1.071459 1.078867 1.080388 1.084961 1.087539 1.101682 1.109696 1.142663 1.151991 1.162131 1.172293 1.178755 1.190414 1.205435 1.237563 1.247724 1.277399 1.281139 1.301662 1.327455 1.349373 1.391820 1.440322 1.467802 1.510473 1.531817 1.810511 22.304930 22.388183 22.502617 22.532759 22.564856 22.577979 22.586302 22.590038 22.629031 22.630009 22.658156 22.663858 22.672828 22.690993 22.729019 22.735681 22.739192 22.791094 22.815730 41.575240 29.116122 15.956940 15.959628 15.956515 15.955148 15.956493 15.954728 15.954405 15.959589 15.954639 15.954109 15.954514 15.954246 15.954873 15.954393 15.954553 15.956373 15.956185 15.956682 15.956608 2.524072 1.451081 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1.613673 1.416551 1.678903 1.639539 1.522265 1.606553 1.810227 1.989734 1.945129 1.947243 1.936893 2.067684 2.210127 1.943503 2.209086 2.232161 2.192988 1.976890 1.981311 2.243444 1.682994 1.979176 1.885509 2.246708 1.936287 1.967946 2.098427 2.176388 1.928530 2.070973 2.045079 2.014977 1.835053 1.896694 2.339875 2.827382 2.370420 2.768074 3.215988 2.360518 2.104651 2.151083 2.031204 2.199260 2.270716 2.151507 2.320889 2.317683 2.768400 2.542879 2.323697 2.980009 3.025766 3.060636 2.905578 2.820182 2.909591 2.922268 2.936598 3.075092 2.873466 2.972363 3.051999 2.929407 2.911789 2.814227 2.806810 2.961281 2.493050 2.645411 2.688573 2.647556 2.660503 2.761086 2.758095 2.719813 2.676802 2.888185 2.657850 2.694211 2.853910 2.758917 2.755697 2.720812 2.650937 2.634441 2.716500 2.705995 2.732112 2.810823 2.840949 2.923477 3.006397 3.083017 5.390644 57.409717 57.406519 57.405064 57.415676 57.411742 57.404993 57.408455 57.408966 57.397786 57.385654 57.389331 57.398069 57.384771 57.392349 57.398943 57.389302 57.398690 57.383012 57.387121 105.841561 8.081586963750D+02 PT3986.700S Tue May 9 00:17:05 2017 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 C 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 H H H H -0.246671 -0.385193 -0.078495 0.547366 0.591284 -0.731803 -0.730859 -0.449807 -0.403586 -0.473806 -0.394672 -0.414621 -0.458179 0.459311 -0.383394 -0.411994 0.332022 -0.817242 -0.255768 -0.691640 0.185409 0.199146 0.211905 0.208635 0.246021 0.238648 0.205941 0.211145 0.240061 0.238518 0.243628 0.237441 0.234651 0.234979 0.248850 0.245971 0.234612 0.222843 0.223078 0.210610 0.207824 0.208145 0.230544 0.229141 0.00000 -9.90422 -9.90138 -9.89975 -9.89897 -9.89787 -9.89765 -9.89624 -9.89580 -9.89570 -9.89526 -9.89480 -9.89103 -9.88812 -9.87282 -9.87220 -0.95782 -0.77969 -0.76685 -0.73305 -0.69987 -0.69144 -0.67113 -0.66548 -0.66152 -0.62586 -0.60272 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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 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 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|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13234 0.85934 0.94469 0.90931 1.05602 1.21674 1.15476 0.27109 0.38481 0.33860 1.17430 0.81389 0.71509 0.72202 0.85743 0.86628 0.90901 0.03717 0.07815 0.21949 1.17437 0.81413 0.72501 0.55964 0.85795 0.85206 0.88670 -0.00259 0.04897 0.14346 1.17441 0.81390 0.75191 0.43291 0.81718 0.84445 0.91396 0.05720 -0.01680 -0.30266 1.17439 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-0.382390 -0.387388 -0.423131 0.431882 -0.377410 -0.372753 0.329051 -0.809904 -0.241285 -0.686545 0.195907 0.196680 0.209876 0.204325 0.244272 0.241721 0.198584 0.209587 0.227589 0.228353 0.230386 0.235828 0.225296 0.225959 0.245890 0.240133 0.233614 0.223223 0.223862 0.206643 0.205246 0.205576 0.231344 0.231779 0.00000 -2.20452569e-02 -3.76074699e-01 5.52222887e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0560 -0.9559 1.4036 1.6991 -113.5864 -117.6237 -112.8828 1.5154 -5.5968 -4.0185 1.1112 -2.9260 1.8148 1.5154 -5.5968 -4.0185 -53.9792 -6.4650 -4.5763 0.6550 -61.1422 35.4546 -1.0336 1.2972 0.7730 14.7967 -7391.7975 -2562.8883 -688.3930 8.1393 -141.8683 -21.9818 36.1493 12.5280 6.4781 -1592.2101 -1347.2343 -519.4889 -43.3685 -15.2079 -23.0615 0 -812.5337165 6.241E-9 2.193E-5 0.8261777,-2.1754365,1.3492588,1.1266315,-4.1610756,-2.9876623 C01 [X(C19H24O1)] -0.0220453 -0.3760747 0.5522229 @ -0.000085420 -0.000042939 -0.000033101 0.000023884 0.000038850 0.000038610 0.000023522 -0.000024021 -0.000028011 -0.000029840 0.000011586 0.000020955 -0.000004984 0.000022672 -0.000062657 0.000004434 0.000006567 0.000000025 -0.000011485 -0.000021837 -0.000014414 0.000035507 -0.000054687 -0.000014674 0.000013853 -0.000022329 0.000000159 0.000003199 -0.000026982 0.000031572 -0.000076618 -0.000020836 0.000033181 -0.000025851 0.000040805 -0.000007219 -0.000017019 0.000003346 -0.000011688 0.000018687 -0.000018847 0.000034031 -0.000044757 -0.000015900 0.000009290 0.000086486 -0.000002448 0.000034732 0.000047336 0.000019804 -0.000007285 -0.000023648 0.000009966 0.000010421 0.000002839 -0.000004421 0.000014695 0.000022737 0.000032636 -0.000024899 -0.000007150 0.000011811 0.000006493 -0.000009364 -0.000004792 0.000000281 -0.000004236 0.000004276 -0.000009102 0.000001988 0.000003901 -0.000006051 -0.000001160 0.000009511 -0.000011612 -0.000010860 -0.000007690 -0.000006562 0.000006664 -0.000000983 -0.000014229 -0.000006805 -0.000000207 -0.000012531 -0.000001175 0.000006076 0.000000423 0.000003834 0.000017351 -0.000003463 0.000000328 0.000003159 -0.000000439 0.000016648 0.000009850 -0.000000669 0.000004431 -0.000005231 0.000004491 0.000000498 0.000004133 0.000007066 -0.000003780 -0.000005529 -0.000004085 -0.000007858 0.000018699 -0.000005029 0.000008793 0.000001283 -0.000000611 0.000008693 0.000011797 0.000009870 0.000002858 -0.000002556 0.000012265 -0.000001902 -0.000016536 0.000001368 0.000022889 0.000016370 0.000004234 0.000019854 0.000000859 -0.000000835 -0.000006267 -0.000003924 0.000009616 0.000000218 -0.000002610 -0.000004611 244.20269999999988 AuxInfo=1/0/N:20,6,7,18,19,12,13,8,9,10,11,15,16,3,14,4,5,17,2,1/E:(2,3)(6,7)(8,9)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3/rA:44OCCC3C3CCC3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s4;s4;s5;s5;s8;s9;s12s13;s10;s11;s1s15s16;s14;s1;s19;s2;s3;s6;s6;s6;s7;s7;s7;s8;s9;s10;s11;s12;s13;s15;s16;s18;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000041823 EM64L-G09RevD.01 9-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C19H24O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 244.20269999999988 0 1 AuxInfo=1/0/N:20,6,7,18,19,12,13,8,9,10,11,15,16,3,14,4,5,17,2,1/E:(2,3)(6,7)(8,9)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3/rA:44OCCC3C3CCC3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s4;s4;s5;s5;s8;s9;s12s13;s10;s11;s1s15s16;s14;s1;s19;s2;s3;s6;s6;s6;s7;s7;s7;s8;s9;s10;s11;s12;s13;s15;s16;s18;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8238.inp" -scrdir="/scratch/" chk=000041823-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 000041823 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 12 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 1 1 1 1 15.9949146 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 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 1.0078250 1.0078250 0 0 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 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| 0.000220 0.000038 0.099925 0.015433 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.440039e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1466.3540449226 248 576 248 73 73 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 0 244.20269999999988 AuxInfo=1/0/N:20,6,7,18,19,12,13,8,9,10,11,15,16,3,14,4,5,17,2,1/E:(2,3)(6,7)(8,9)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3/rA:44OCCC3C3CCC3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s4;s4;s5;s5;s8;s9;s12s13;s10;s11;s1s15s16;s14;s1;s19;s2;s3;s6;s6;s6;s7;s7;s7;s8;s9;s10;s11;s12;s13;s15;s16;s18;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.796464 0.000000 6.543567 1.570406 0.000000 6.537292 1.537165 2.604370 0.000000 4.258713 1.538784 2.578385 2.531739 0.000000 8.051111 2.571842 1.547733 3.072733 3.943095 0.000000 6.296569 2.575291 1.546654 3.962215 2.997818 2.533594 0.000000 7.005565 2.552657 3.839784 1.418032 3.338786 4.086828 5.068903 0.000000 7.126018 2.598663 3.072000 1.418546 3.413552 3.396654 4.566647 2.424647 0.000000 3.689347 2.569784 3.564596 3.672727 1.420156 4.854905 3.471953 4.125023 4.746026 0.000000 3.766277 2.582454 3.288773 3.090588 1.415611 4.720066 3.784221 4.010571 3.444920 2.426348 0.000000 7.942352 3.863668 5.015387 2.467797 4.575443 5.089831 6.359982 1.411246 2.809016 5.410010 4.979458 0.000000 8.048220 3.892987 4.453830 2.465540 4.629241 4.553151 5.966761 2.803549 1.412198 5.896752 4.534748 2.426032 0.000000 8.446381 4.418372 5.292234 2.882495 5.136599 5.310142 6.767664 2.463465 2.466777 6.205803 5.226915 1.418474 1.417853 0.000000 2.387577 3.874378 4.767116 4.851092 2.468436 6.158605 4.505650 5.255830 5.780786 1.407641 2.815347 6.420892 6.856832 7.164024 0.000000 2.501482 3.888143 4.566116 4.428964 2.470727 6.055921 4.754387 5.172728 4.766081 2.818387 1.413134 6.066329 5.722312 6.333491 2.450419 0.000000 1.405762 4.394575 5.180926 5.162286 2.856030 6.674649 5.060855 5.706130 5.793103 2.443326 2.445549 6.713156 6.786523 7.224321 1.416272 1.417674 0.000000 9.667663 5.937706 6.769782 4.401702 6.610471 6.679927 8.264920 3.859573 3.862267 7.649541 6.597932 2.559723 2.559692 1.519437 8.536481 7.605930 8.521379 0.000000 1.474969 6.684839 7.335919 7.257478 5.171973 8.863794 7.197243 7.801903 7.597837 4.908049 4.315380 8.590508 8.404799 8.892252 3.738954 2.903125 2.465871 10.004896 0.000000 2.410352 8.090010 8.752258 8.705340 6.557422 10.285297 8.489322 9.168348 9.101143 6.097716 5.806039 9.948040 9.885519 10.306959 4.787950 4.401243 3.732210 11.378863 1.526538 0.000000 6.182709 1.111036 2.157057 2.144096 2.142147 2.754670 2.787570 2.627934 3.429007 2.592367 3.449456 4.024632 4.587348 4.854012 3.997743 4.610604 4.827862 6.341692 7.240862 8.558125 0.000000 6.493663 2.187131 1.110602 2.850002 2.844721 2.174508 2.158136 4.242173 2.822465 4.039752 3.048667 5.249161 4.184446 5.253342 5.058329 4.303477 5.169065 6.672699 7.077830 8.540664 3.071777 0.000000 8.683427 3.537840 2.196540 4.083499 4.764957 1.105966 2.764840 5.161342 4.181309 5.662270 5.410232 6.100023 5.295562 6.181508 6.894616 6.690401 7.345501 7.487472 9.434542 10.846995 3.770518 2.517742 0.000000 8.341680 2.838895 2.194184 3.446160 4.237844 1.107671 2.792740 4.157320 4.091472 4.886091 5.261500 5.230354 5.177524 5.693446 6.250500 6.555205 6.978585 7.053333 9.296750 10.662244 2.563572 3.099397 1.786550 0.000000 8.478920 2.826720 2.213312 2.727323 4.283719 1.103555 3.511752 3.649684 2.773878 5.346698 4.927972 4.409147 3.715137 4.460257 6.657437 6.327656 7.079868 5.743648 9.211561 10.676800 3.117261 2.546652 1.789709 1.786576 0.000000 5.334452 2.848768 2.210195 4.285350 2.664119 3.509704 1.103329 5.392909 4.880151 2.974049 3.245932 6.694590 6.288235 7.104105 3.742910 3.964808 4.179073 8.608083 6.211366 7.464951 3.194487 2.505025 3.772705 3.825580 4.384343 0.000000 6.581474 2.829249 2.197631 4.268889 3.325209 2.815822 1.107811 5.137795 5.124500 3.439698 4.394445 6.493138 6.482320 7.098860 4.546079 5.314092 5.377646 8.600398 7.647744 8.860731 2.586649 3.090447 3.155916 2.619792 3.836454 1.787030 0.000000 7.110516 3.537937 2.191974 4.785616 4.027502 2.743465 1.105837 5.962008 5.178257 4.540277 4.635374 7.187289 6.551143 7.467449 5.482873 5.563537 5.938735 8.926609 7.916938 9.189335 3.783499 2.513359 2.511424 3.095443 3.766978 1.789646 1.787035 0.000000 6.869364 2.733846 4.139579 2.174594 3.382113 4.419846 5.121376 1.097530 3.421893 3.791776 4.316223 2.172543 3.900993 3.450988 4.931961 5.356398 5.617016 4.731237 7.828180 9.106347 2.391127 4.750534 5.525585 4.239232 4.186069 5.421029 4.969838 6.091435 0.000000 7.115764 2.825963 2.776580 2.183987 3.537286 3.206342 4.205956 3.426832 1.096571 4.945166 3.359110 3.905302 2.166025 3.448021 5.914954 4.662081 5.802096 4.724855 7.489308 9.013509 3.804956 2.167498 3.758010 4.120305 2.721200 4.487937 4.956981 4.646362 4.339996 0.000000 4.551452 2.764074 3.727288 3.934651 2.178965 4.780419 3.503700 4.196048 5.181452 1.097095 3.423882 5.544635 6.323088 6.504994 2.164437 3.915441 3.432264 7.951528 5.867328 6.951558 2.325431 4.452426 5.612932 4.562788 5.341647 3.236904 3.125093 4.574080 3.629596 5.468737 0.000000 4.657554 2.791999 3.260645 2.903424 2.176976 4.548340 4.061296 3.983505 2.791208 3.425261 1.095912 4.756259 3.811480 4.710897 3.910976 2.163865 3.431066 6.022737 4.959045 6.483392 3.834128 2.718198 5.168666 5.269628 4.577358 3.695211 4.827102 4.765056 4.549004 2.530457 4.338030 0.000000 8.486414 4.725758 5.958835 3.454492 5.362146 5.979169 7.230339 2.173615 3.906296 6.004651 5.835754 1.097348 3.424472 2.177890 6.957982 6.818734 7.329090 2.764886 9.177504 10.458914 4.703628 6.280030 7.010684 5.976248 5.318751 7.561966 7.247409 8.095542 2.492777 5.002633 6.033450 5.714600 0.000000 8.665709 4.769677 5.100026 3.452367 5.445963 5.147542 6.605053 3.900949 2.173028 6.776411 5.149551 3.423959 1.097459 2.176249 7.667850 6.267396 7.451563 2.763197 8.867844 10.355489 5.549369 4.636145 5.723501 5.893095 4.266583 6.911843 7.230927 7.065875 4.998413 2.480856 7.275968 4.267107 4.336694 0.000000 2.566531 4.757523 5.635385 5.774325 3.465587 6.962027 5.199312 6.041018 6.793551 2.188600 3.909673 7.210650 7.851732 8.063154 1.094459 3.433980 2.165832 9.414397 4.038281 4.777288 4.688311 6.024410 7.688220 6.926961 7.521068 4.441544 5.062481 6.149690 5.561946 6.967848 2.512607 5.005182 7.640694 8.699478 0.000000 2.792748 4.752260 5.306610 5.108453 3.451634 6.771406 5.559712 5.884592 5.181669 3.912399 2.170465 6.615283 5.997166 6.688069 3.450113 1.094207 2.193216 7.844131 2.597807 4.114027 5.574186 4.849045 7.333063 7.381344 6.966392 4.758301 6.231659 6.258423 6.194292 4.974608 5.009487 2.475024 7.387635 6.378016 4.346459 0.000000 10.591516 6.415239 7.112395 4.898177 7.280239 6.779138 8.628341 4.351377 4.359252 8.327789 7.385871 3.086634 3.094364 2.179517 9.317865 8.485123 9.393529 1.107703 10.984491 12.379913 6.733162 7.069887 7.523954 7.093539 5.766562 9.092619 8.918120 9.217734 5.180324 5.177011 8.532003 6.795691 3.193704 3.204483 10.186279 8.770319 0.000000 9.822203 6.434959 7.163485 4.921417 6.994680 7.159769 8.668599 4.615687 4.119752 8.118198 6.764378 3.433930 2.726724 2.181654 8.914535 7.695917 8.728838 1.104482 10.000043 11.375556 6.986430 6.897696 7.885190 7.669584 6.218266 8.946575 9.123179 9.276752 5.562987 4.806751 8.541815 6.064005 3.761545 2.520633 9.843653 7.782105 1.781127 0.000000 9.749023 6.421466 7.433196 4.921920 6.964680 7.425859 8.873037 4.120620 4.616518 7.860223 6.984839 2.730331 3.430413 2.181536 8.665651 7.879408 8.678736 1.104543 10.104801 11.404176 6.726850 7.414995 8.307572 7.701442 6.549312 9.160163 9.130429 9.619274 4.817817 5.556946 8.130988 6.531367 2.529189 3.754896 9.469008 8.133330 1.780898 1.786918 0.000000 2.121391 6.631531 7.407080 6.970606 5.172640 8.890383 7.497978 7.426946 7.212929 5.091174 4.189393 8.060599 7.862840 8.284431 4.067269 2.841032 2.748289 9.290567 1.109896 2.188710 7.247628 7.097062 9.522936 9.364783 9.107346 6.596099 7.987199 8.264411 7.533991 7.180470 6.093049 4.696831 8.614520 8.284447 4.502586 2.346375 10.310228 9.229373 9.342306 0.000000 2.121382 6.632359 7.058071 7.266345 5.180434 8.596181 6.862857 7.994339 7.474635 5.098761 4.198450 8.816659 8.347374 9.001143 4.073732 2.846856 2.752467 10.148001 1.109978 2.188807 7.289206 6.679540 9.055139 9.119703 8.977507 5.846865 7.433150 7.460311 8.118649 7.207715 6.099823 4.715118 9.509711 8.722902 4.508908 2.355436 11.094991 10.082877 10.362888 1.801401 0.000000 3.383807 8.853983 9.463768 9.380249 7.343481 10.998351 9.260830 9.881223 9.639941 7.024283 6.443413 10.575682 10.349861 10.817052 5.769269 5.032871 4.601407 11.813175 2.171549 1.105307 9.406341 9.146033 11.523487 11.451632 11.343775 8.233529 9.716756 9.908279 9.905991 9.499621 7.930535 6.986786 11.107238 10.723413 5.842491 4.525792 12.838714 11.712889 11.848401 2.535910 2.534395 0.000000 2.661239 8.341115 8.886873 9.124391 6.815954 10.425422 8.432061 9.650206 9.587985 6.230956 6.187294 10.541419 10.484011 10.955187 4.886672 4.824250 4.001393 12.106950 2.175883 1.103399 8.748454 8.724529 10.925267 10.759368 10.920509 7.367840 8.754102 9.070621 9.528699 9.444366 7.005034 6.932595 11.077695 10.982907 4.730973 4.662772 13.072917 12.147472 12.173443 3.105419 2.535014 1.792913 0.000000 2.663174 8.341578 9.165447 8.893104 6.811254 10.668512 8.954190 9.190060 9.387015 6.226739 6.181650 9.922986 10.105158 10.378772 4.883587 4.821182 3.999989 11.402976 2.175720 1.103346 8.715650 9.046344 11.314078 10.967692 11.027453 7.972496 9.227548 9.739137 9.040797 9.423677 7.001493 6.920196 10.325883 10.640053 4.727996 4.657710 12.418655 11.453600 11.323689 2.533179 3.105396 1.792922 1.788562 0.000000 C19H24O 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 0 244.20269999999988 AuxInfo=1/0/N:20,6,7,18,19,12,13,8,9,10,11,15,16,3,14,4,5,17,2,1/E:(2,3)(6,7)(8,9)(10,11)(12,13)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3/rA:44OCCC3C3CCC3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s3;s4;s4;s5;s5;s8;s9;s12s13;s10;s11;s1s15s16;s14;s1;s19;s2;s3;s6;s6;s6;s7;s7;s7;s8;s9;s10;s11;s12;s13;s15;s16;s18;s18;s18;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4798846 0.1676795 0.1382893 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 14196 NPrTT= 71368 LenC2= 12295 LenP2D= 38640. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 5.69D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 240 240 241 241 242 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -812.145996239040 -812.281858234147 -0.135861995107 -812.511119761524 -0.229261527376 -812.508074854262 0.003044907262 -812.532337870166 -0.024263015904 -812.533756566189 -0.001418696023 -812.533798514998 -0.000041948809 -812.533818633083 -0.000020118085 -812.533685242439 0.000133390643 -812.533685290992 -0.000000048553 -812.533685681248 -0.000000390256 -812.533685824525 -0.000000143277 -812.533685847620 -0.000000023095 -812.533685848522 -0.000000000902 -812.533685848694 -0.000000000172 -812.533685848738 -0.000000000044 -812.533685849 16 8.081588433483e+02 -4.820306751354e+03 1.733260177235e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604668. IVT= 206542 IEndB= 206542 NGot= 939524096 MDV= 462638429 LenX= 462638429 LenY= 462576484 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= 30876 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= 939523404 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484411008. 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= 30876 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= 1.28D-14 1.00D-09 XBig12= 3.74D+02 8.62D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.28D-14 1.00D-09 XBig12= 9.93D+01 2.15D+00. 132 vectors produced by pass 2 Test12= 1.28D-14 1.00D-09 XBig12= 3.68D-01 5.38D-02. 132 vectors produced by pass 3 Test12= 1.28D-14 1.00D-09 XBig12= 1.15D-04 8.72D-04. 70 vectors produced by pass 4 Test12= 1.28D-14 1.00D-09 XBig12= 8.63D-09 8.83D-06. 3 vectors produced by pass 5 Test12= 1.28D-14 1.00D-09 XBig12= 3.87D-13 6.38D-08. 2 vectors produced by pass 6 Test12= 1.28D-14 1.00D-09 XBig12= 3.85D-16 1.72D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 603 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 264.090 9.885 193.032 5.147 10.712 178.723 396.095 23.016 312.217 22.143 39.153 383.367 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3957S Tue May 9 00:33:58 2017 -18.78224 -9.95540 -9.95244 -9.90805 -9.90459 -9.90421 -9.90138 -9.89975 -9.89897 -9.89787 -9.89765 -9.89623 -9.89579 -9.89570 -9.89526 -9.89480 -9.89103 -9.88812 -9.87282 -9.87220 -0.95782 -0.77969 -0.76685 -0.73305 -0.69986 -0.69144 -0.67113 -0.66548 -0.66152 -0.62586 -0.60272 -0.58632 -0.57101 -0.54581 -0.53616 -0.51814 -0.51453 -0.49014 -0.47514 -0.44177 -0.42813 -0.42541 -0.41117 -0.40552 -0.39778 -0.39045 -0.38200 -0.37373 -0.36884 -0.36696 -0.36297 -0.35507 -0.35169 -0.34357 -0.33879 -0.33707 -0.32841 -0.32665 -0.31823 -0.31375 -0.30577 -0.29879 -0.29605 -0.29043 -0.28315 -0.27447 -0.27299 -0.26812 -0.25651 -0.22042 -0.21729 -0.20388 -0.18049 -0.03452 -0.03183 -0.02748 -0.01249 0.06047 0.08229 0.08951 0.09257 0.09404 0.09618 0.10132 0.10769 0.10997 0.11547 0.12145 0.12658 0.13909 0.14692 0.15043 0.15521 0.15625 0.16078 0.16429 0.16496 0.16715 0.16865 0.17045 0.17586 0.18103 0.18390 0.18637 0.18747 0.19973 0.20141 0.20311 0.20763 0.21133 0.21707 0.22039 0.22683 0.23426 0.25192 0.25497 0.25949 0.26370 0.26838 0.27167 0.27399 0.28146 0.28780 0.29357 0.29603 0.30382 0.31237 0.31725 0.32028 0.32725 0.33311 0.34000 0.34069 0.35055 0.35696 0.35919 0.36915 0.37168 0.37601 0.37893 0.38895 0.39061 0.39561 0.40310 0.40749 0.42004 0.42468 0.42734 0.43490 0.43948 0.44314 0.45123 0.45956 0.46405 0.46889 0.47959 0.48576 0.49102 0.50666 0.50917 0.51070 0.53654 0.54518 0.55398 0.56307 0.59562 0.59968 0.61221 0.63148 0.63680 0.63921 0.64358 0.65721 0.67542 0.69371 0.72803 0.75204 0.76233 0.76899 0.77544 0.78944 0.82681 0.83709 0.85069 0.86961 0.88151 0.89464 0.91000 0.92267 0.93233 0.94451 0.96115 0.97831 0.98634 0.99437 1.00079 1.02317 1.03829 1.05562 1.05828 1.07022 1.07146 1.07887 1.08039 1.08496 1.08754 1.10168 1.10969 1.14267 1.15200 1.16213 1.17229 1.17875 1.19042 1.20543 1.23757 1.24773 1.27740 1.28114 1.30167 1.32746 1.34938 1.39182 1.44033 1.46779 1.51047 1.53182 1.81052 22.30493 22.38818 22.50262 22.53276 22.56486 22.57798 22.58630 22.59004 22.62903 22.63001 22.65816 22.66386 22.67283 22.69099 22.72902 22.73568 22.73919 22.79110 22.81573 41.57524 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 C 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 H H H H -0.267683 -0.392701 -0.059676 0.513528 0.529400 -0.720570 -0.720910 -0.432423 -0.405076 -0.445592 -0.382434 -0.387399 -0.423123 0.431919 -0.377388 -0.372768 0.329003 -0.809930 -0.241312 -0.686530 0.195866 0.196666 0.209868 0.204316 0.244259 0.241721 0.198583 0.209600 0.227592 0.228363 0.230394 0.235856 0.225292 0.225956 0.245890 0.240153 0.233615 0.223225 0.223862 0.206653 0.205251 0.205573 0.231338 0.231775 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 O C C C C C C C C C C C C C C C C C C C -0.267683 -0.196835 0.136990 0.513528 0.529400 -0.062128 -0.071006 -0.204831 -0.176713 -0.215198 -0.146578 -0.162107 -0.197168 0.431919 -0.131498 -0.132615 0.329003 -0.129227 0.170591 -0.017845 0.00000 2.84965229e-02 -3.91010643e-01 -5.41412607e-01 2.64090049e+02 9.88504963e+00 1.93031858e+02 5.14677773e+00 1.07117745e+01 1.78723408e+02 -38.4788 -12.0177 -9.3833 -4.4063 -0.0007 -0.0004 -0.0002 23.9331 31.1894 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 -38.4408 23.8131 31.0708 41.8868 54.2966 70.8407 83.8879 101.7667 117.8035 141.5709 160.0911 175.3914 190.1937 222.7523 245.3341 246.5079 248.6350 303.1798 318.9145 344.8791 359.3898 363.7376 405.0446 409.3744 411.7763 423.0829 449.2249 506.9662 534.4978 556.9667 595.9211 629.5278 638.2298 717.6767 731.2124 757.8723 768.6691 798.2497 806.5828 826.6646 830.1119 832.5016 850.1020 855.0107 867.6846 904.1852 917.9668 933.0716 943.2082 956.2309 957.9933 961.6021 972.7139 984.8948 1003.1501 1013.0314 1038.5298 1046.8717 1095.6339 1111.6666 1118.0627 1125.5477 1134.0477 1136.1299 1169.6817 1178.7319 1187.6972 1194.6380 1202.1273 1222.8738 1223.6331 1249.9891 1261.1910 1267.4551 1303.8985 1307.0477 1315.9610 1335.7924 1362.7993 1371.6306 1377.8607 1384.0425 1394.8783 1396.7120 1399.4548 1407.7520 1416.9375 1461.2378 1465.5139 1468.7447 1471.3005 1473.0388 1476.7792 1478.0881 1487.2559 1488.0046 1499.7041 1506.3333 1580.9583 1581.6180 1619.8723 1624.4962 2949.9835 2953.8867 2969.4285 2970.8993 2972.5672 2975.2079 2996.1071 3007.2093 3053.3794 3056.7529 3065.0962 3081.8746 3082.7469 3086.9090 3093.3572 3104.9300 3107.6716 3109.0398 3118.5176 3129.3449 3130.5025 3136.8146 3158.8361 3162.9598 1.0117 4.0055 3.3559 3.6064 3.6503 2.4573 4.0964 3.4470 1.7615 3.4394 3.7329 3.9325 1.1524 1.2604 2.6500 1.7203 1.9480 3.7130 3.3463 2.6719 3.3853 3.9394 2.8521 2.4106 2.9249 3.4126 3.4004 2.8037 3.1126 3.4124 4.6617 6.8221 6.8045 3.4752 3.7251 3.2044 3.2326 2.4079 1.5078 1.6295 1.9520 1.1728 1.2551 3.0021 2.3703 3.2409 1.1819 1.6422 1.5173 1.4686 1.4083 1.4304 1.3800 1.4057 2.7255 2.9201 2.8679 1.5547 1.6933 1.5991 1.9072 2.1320 1.4290 1.4347 1.8168 1.3366 2.2997 1.2591 2.0439 3.1766 2.7319 1.6214 1.1442 1.6080 1.3691 1.3502 1.3963 1.3632 1.5736 3.4475 1.2157 2.8921 1.2296 1.2256 1.3079 2.7312 3.2199 1.0401 1.0492 1.0484 1.0821 1.0639 1.1036 1.0492 1.2064 1.0637 1.8441 2.6434 6.1552 6.6493 6.4045 6.4505 1.0553 1.0808 1.0376 1.0642 1.0387 1.0559 1.0362 1.1074 1.0950 1.0987 1.0980 1.0996 1.0989 1.0985 1.0989 1.1013 1.0867 1.0868 1.0892 1.0901 1.0935 1.0967 1.0942 1.0951 0.0009 0.0013 0.0019 0.0037 0.0063 0.0073 0.0170 0.0210 0.0144 0.0406 0.0564 0.0713 0.0246 0.0368 0.0940 0.0616 0.0710 0.2011 0.2005 0.1872 0.2576 0.3071 0.2757 0.2380 0.2922 0.3599 0.4043 0.4246 0.5239 0.6237 0.9754 1.5929 1.6331 1.0546 1.1735 1.0844 1.1253 0.9040 0.5780 0.6561 0.7925 0.4789 0.5344 1.2931 1.0514 1.5611 0.5868 0.8424 0.7953 0.7912 0.7615 0.7793 0.7693 0.8034 1.6159 1.7656 1.8225 1.0039 1.1976 1.1643 1.4047 1.5913 1.0828 1.0911 1.4645 1.0941 1.9113 1.0587 1.7402 2.7989 2.4100 1.4927 1.0723 1.5220 1.3714 1.3590 1.4247 1.4332 1.7219 3.8214 1.3598 3.2640 1.4096 1.4087 1.5092 3.1890 3.8089 1.3085 1.3276 1.3326 1.3801 1.3602 1.4180 1.3505 1.5722 1.3877 2.4437 3.5338 9.0643 9.8001 9.9015 10.0296 5.4111 5.5565 5.3904 5.5344 5.4074 5.5067 5.4801 5.9005 6.0151 6.0486 6.0778 6.1536 6.1530 6.1675 6.1954 6.2553 6.1837 6.1893 6.2409 6.2898 6.3137 6.3577 6.4326 6.4549 0.5131 0.2876 0.6632 0.5429 0.1318 0.0496 0.4319 1.2753 2.4348 0.8735 0.6013 0.5235 0.0964 0.0207 0.7076 0.1156 0.2438 0.1077 0.9130 0.3550 1.2184 1.2915 0.0743 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