Gaussian 09 GINC-KIMIK2034 CBGUSER 000040369 EM64L-G09RevD.01 7-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 240.17269999999985 0 1 AuxInfo=1/0/N:16,17,9,12,13,18,19,14,15,7,8,6,10,11,5,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)(13,14)(18,19)/CRV:6.3,7.3,8.3,9.3,13.3,14.3/rA:43OONNCCCCCC3C3CCC3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s3s5;s3;s4s7;s5;s1;s2s10;s4;s4;s10;s11;s12;s13;s14;s15s18;s6;s6;s7;s7;s8;s8;s3;s9;s9;s9;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23686.inp" -scrdir="/scratch/" chk=000040369.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 000040369 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 16 16 14 14 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 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 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 2 2 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 (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 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 17 18 18 19 5 10 5 11 6 7 26 8 12 13 6 9 20 21 8 22 23 24 25 27 28 29 11 14 15 16 30 31 17 32 33 18 34 19 35 36 37 38 39 40 41 19 42 43 1.449 1.3619 1.4491 1.3619 1.4544 1.4575 1.0197 1.4588 1.4637 1.4635 1.5282 1.5281 1.0981 1.0976 1.5259 1.0929 1.0971 1.0985 1.0956 1.0948 1.0952 1.0968 1.3761 1.3794 1.3795 1.5194 1.0973 1.0949 1.5194 1.0971 1.0926 1.3968 1.084 1.3968 1.084 1.0961 1.0955 1.0944 1.0961 1.0955 1.0944 1.4061 1.0866 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 7 8 8 12 1 1 1 2 2 6 3 3 3 5 5 20 3 3 3 8 8 22 4 4 4 7 7 24 5 5 5 27 27 28 1 1 11 2 2 10 4 4 4 16 16 30 4 4 4 17 17 32 10 10 18 11 11 19 12 12 12 36 36 37 13 13 13 39 39 40 14 14 19 15 15 18 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 10 11 7 26 26 12 13 13 2 6 9 6 9 9 5 20 21 20 21 21 8 22 23 22 23 23 7 24 25 24 25 25 27 28 29 28 29 29 11 14 14 10 15 15 16 30 31 30 31 31 17 32 33 32 33 33 18 34 34 19 35 35 36 37 38 37 38 38 39 40 41 40 41 41 19 42 42 18 43 43 101.4065 101.4021 111.024 109.749 109.9855 110.5839 110.5994 110.3138 112.5574 108.3991 108.3962 108.3907 108.397 110.7152 110.8458 109.9011 110.8459 108.973 109.4532 106.7173 110.1688 106.1674 110.1558 111.7974 109.8931 108.5855 110.1651 111.1845 111.2462 110.2962 106.2598 107.5463 112.4275 111.3355 110.0832 109.4454 106.5365 106.7467 112.3133 125.9183 121.7684 112.3206 125.9164 121.763 111.1874 111.9565 110.5979 109.5835 105.6521 107.6117 111.1873 112.161 111.5671 109.97 103.7637 107.8212 117.6268 121.5308 120.8424 117.628 121.5303 120.8418 109.4483 111.8742 112.537 107.2043 106.3594 109.1342 109.5993 111.7946 112.4816 107.2758 106.4299 108.9905 120.6077 119.7996 119.5927 120.6062 119.8068 119.5871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 5 5 11 11 11 5 5 7 7 7 26 26 26 6 6 6 26 26 26 12 12 12 13 13 13 8 8 8 13 13 13 8 8 8 12 12 12 1 1 1 2 2 2 9 9 9 1 1 1 2 2 2 6 6 6 3 3 3 22 22 22 23 23 23 1 1 14 14 1 1 11 11 2 2 10 10 4 4 4 30 30 30 31 31 31 4 4 4 32 32 32 33 33 33 10 10 34 34 11 11 35 35 14 14 42 42 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 5 5 5 10 10 5 5 5 11 11 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 2 6 9 11 14 1 6 9 10 15 5 20 21 5 20 21 8 22 23 8 22 23 7 24 25 7 24 25 16 30 31 16 30 31 17 32 33 17 32 33 3 20 21 3 20 21 3 20 21 27 28 29 27 28 29 27 28 29 4 24 25 4 24 25 4 24 25 2 15 2 15 18 34 18 34 19 35 19 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 19 42 19 42 18 43 18 43 15 43 15 43 0.044 119.9256 -119.8436 -0.0351 179.982 -0.0358 -119.9222 119.8514 0.0128 -179.9855 179.5721 -59.9079 57.815 -58.6231 61.8968 179.6197 178.8722 57.65 -59.7308 57.2057 -64.0165 178.6027 -178.4485 58.9608 -60.8799 59.0499 -63.5407 176.6186 57.3334 -65.6133 174.3854 -179.9983 57.055 -62.9463 -177.3393 59.0614 -62.0248 60.0014 -63.5978 175.316 59.7933 -61.2762 -177.6369 -177.7524 61.1781 -55.1826 -58.9816 179.9488 63.5882 -53.0522 -176.2725 65.5518 -175.5086 61.2711 -56.9047 65.7245 -57.4958 -175.6716 179.2499 -57.6386 58.6372 -62.9512 60.1604 176.4362 57.6965 -179.1919 -62.9161 0.0153 -179.9863 179.999 -0.0026 -179.9979 -0.012 0.0207 -179.9934 179.9797 -0.0082 -0.0184 179.9936 166.3385 47.6678 -75.6317 -69.3612 171.9681 48.6686 46.3088 -72.362 164.3386 166.9858 48.1774 -74.8313 -68.1739 173.0176 50.0089 46.9301 -71.8783 165.113 -0.0177 179.987 179.9964 0.001 0.021 -179.9901 -179.991 -0.0021 -0.0031 -179.992 179.9923 0.0034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 243 258 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 43 43 43 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= 13203 NPrTT= 66174 LenC2= 11038 LenP2D= 34488. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 6.82D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 243 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00203 0.00269 0.00408 0.00493 0.00504 0.00593 0.00671 0.00877 0.00938 0.00994 0.01267 0.02054 0.02086 0.02088 0.02175 0.02236 0.02246 0.02252 0.02330 0.02339 0.02347 0.02553 0.04173 0.04386 0.04505 0.04532 0.04624 0.04721 0.05521 0.05566 0.05589 0.05599 0.05643 0.05678 0.05701 0.05722 0.05723 0.05761 0.05775 0.08541 0.09021 0.09097 0.09227 0.09552 0.09578 0.09834 0.12009 0.12563 0.12842 0.12875 0.12949 0.13192 0.14862 0.15646 0.15897 0.15965 0.16000 0.16000 0.16001 0.16004 0.16008 0.16025 0.16042 0.16056 0.16125 0.16241 0.18427 0.19948 0.20118 0.21740 0.21983 0.22004 0.22629 0.22763 0.23126 0.24355 0.24657 0.24921 0.26012 0.28469 0.29612 0.30300 0.30425 0.31120 0.31453 0.33505 0.33865 0.33940 0.33978 0.34005 0.34031 0.34103 0.34128 0.34185 0.34188 0.34223 0.34254 0.34277 0.34280 0.34343 0.34359 0.34555 0.34653 0.34919 0.35199 0.35219 0.35518 0.35586 0.36088 0.36662 0.37570 0.37897 0.39721 0.40498 0.42567 0.43071 0.44445 0.45045 0.46468 0.48093 0.49250 0.49484 0.52877 RFO step: Lambda=-1.67690369D-07. 1 2 3 0.00156603 0.00000294 0.00000000 0.00000124 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 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 2.87037 2.67236 2.84556 2.67211 2.77911 2.79369 1.94650 2.80418 2.81148 2.81293 2.90908 2.86665 2.11201 2.09062 2.91445 2.11338 2.08979 2.11866 2.08566 2.08230 2.08543 2.08184 2.67105 2.64061 2.64050 2.91126 2.11692 2.08860 2.91170 2.11761 2.09015 2.69104 2.06606 2.69109 2.06584 2.09051 2.08602 2.08844 2.09042 2.08602 2.08827 2.67208 2.06913 2.06913 1.84906 1.85591 2.00721 1.93222 1.95952 1.97539 1.96517 1.97286 1.84165 1.87710 1.90649 1.88305 1.91739 2.02874 1.92636 1.99459 1.90256 1.87848 1.88781 1.87062 1.92416 1.97139 1.89929 1.91376 1.89279 1.85986 1.95323 1.94773 1.91123 1.91025 1.88243 1.85526 1.90600 1.91118 1.92435 1.89784 1.92161 1.90262 1.93039 2.22484 2.12761 1.92989 2.22527 2.12764 1.96976 1.94499 1.87963 1.91628 1.89230 1.85624 1.97340 1.94305 1.87882 1.91591 1.89221 1.85558 2.03992 2.11741 2.12585 2.03966 2.11664 2.12688 1.92830 1.92017 1.95316 1.89896 1.87799 1.88365 1.92821 1.91990 1.95452 1.89942 1.87722 1.88294 2.11548 2.07842 2.08928 2.11603 2.07792 2.08923 -0.16929 1.83739 -2.22969 0.10817 -3.06136 0.17014 -1.83244 2.22321 -0.11064 3.06063 2.99945 -1.16382 0.92840 -1.03985 1.08007 -3.11090 -3.07058 1.06490 -0.99676 0.98239 -1.16532 3.05621 -2.55696 1.57877 -0.47052 1.46185 -0.68561 -2.73490 1.30469 -0.86096 -2.89050 -2.71802 1.39951 -0.63003 -2.69100 1.42577 -0.60143 1.32651 -0.83991 -2.86711 1.08036 -1.10706 -3.12281 3.05937 0.87196 -1.14380 -1.06216 3.03361 1.01786 -1.20840 2.99847 0.90513 3.06248 0.98617 -1.10718 0.91867 -1.15765 3.03219 -3.08637 -0.91783 1.09352 -0.90536 1.26319 -3.00865 1.11904 -2.99561 -0.98426 0.00084 3.11470 -3.11463 -0.00077 -3.11561 0.02288 -0.00482 3.13366 3.11471 -0.02655 0.00586 -3.13541 3.11459 1.01756 -1.07634 -0.98725 -3.08428 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0.00027 0.00003 0.00003 0.00000 0.00000 -0.00006 -0.00004 0.00000 0.00002 0.00004 0.00002 0.00004 0.00002 0.00008 -0.00002 0.00057 -0.00021 0.00019 0.00007 0.00003 -0.00036 -0.00011 -0.00010 -0.00025 -0.00012 0.00004 -0.00003 0.00009 -0.00002 -0.00005 -0.00002 0.00009 0.00000 -0.00006 0.00008 -0.00017 0.00000 0.00007 0.00001 -0.00013 -0.00001 -0.00001 -0.00013 -0.00004 -0.00008 0.00001 -0.00010 0.00002 0.00003 -0.00001 0.00004 0.00005 0.00000 0.00003 0.00010 -0.00002 -0.00001 -0.00010 -0.00022 -0.00039 -0.00026 -0.00025 -0.00026 0.00066 -0.00003 -0.00008 0.00013 0.00002 -0.00016 -0.00014 0.00020 0.00005 -0.00018 0.00009 0.00017 -0.00005 -0.00007 -0.00005 -0.00013 0.00002 0.00018 -0.00012 0.00010 0.00025 0.00024 -0.00015 -0.00004 -0.00035 0.00002 0.00020 0.00014 -0.00002 0.00013 -0.00038 -0.00008 0.00007 -0.00012 0.00005 0.00018 -0.00006 -0.00013 -0.00029 -0.00012 0.00027 -0.00021 0.00036 0.00003 -0.00044 0.00006 0.00030 -0.00001 0.00000 0.00013 0.00008 0.00000 -0.00008 0.00014 -0.00003 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0.00000 -0.00001 0.00000 -0.00003 -0.00002 0.00001 0.00000 -0.00002 -0.00003 2.87045 2.67234 2.84612 2.67190 2.77930 2.79376 1.94653 2.80382 2.81137 2.81284 2.90883 2.86653 2.11205 2.09059 2.91454 2.11337 2.08974 2.11864 2.08575 2.08230 2.08537 2.08192 2.67087 2.64062 2.64057 2.91127 2.11680 2.08859 2.91170 2.11747 2.09010 2.69097 2.06607 2.69099 2.06586 2.09053 2.08601 2.08849 2.09046 2.08602 2.08830 2.67218 2.06911 2.06912 1.84896 1.85569 2.00682 1.93196 1.95927 1.97513 1.96583 1.97283 1.84158 1.87723 1.90651 1.88290 1.91725 2.02894 1.92641 1.99441 1.90265 1.87865 1.88776 1.87055 1.92411 1.97125 1.89931 1.91394 1.89267 1.85996 1.95348 1.94797 1.91109 1.91020 1.88208 1.85528 1.90621 1.91132 1.92433 1.89798 1.92124 1.90254 1.93046 2.22472 2.12766 1.93007 2.22522 2.12751 1.96947 1.94487 1.87990 1.91607 1.89266 1.85627 1.97296 1.94312 1.87912 1.91590 1.89221 1.85570 2.04000 2.11741 2.12577 2.03980 2.11661 2.12677 1.92852 1.92026 1.95287 1.89896 1.87801 1.88360 1.92846 1.91986 1.95443 1.89937 1.87722 1.88287 2.11540 2.07842 2.08937 2.11598 2.07789 2.08932 -0.16996 1.83656 -2.23017 0.10866 -3.06098 0.17077 -1.83185 2.22375 -0.11101 3.06033 3.00106 -1.16208 0.93000 -1.03915 1.08089 -3.11021 -3.06890 1.06648 -0.99524 0.98501 -1.16280 3.05866 -2.55885 1.57658 -0.47278 1.45963 -0.68812 -2.73748 1.30563 -0.85943 -2.88910 -2.71641 1.40172 -0.62795 -2.68996 1.42710 -0.60047 1.32734 -0.83878 -2.86635 1.08049 -1.10684 -3.12258 3.05940 0.87207 -1.14366 -1.06229 3.03356 1.01783 -1.20790 2.99861 0.90528 3.06314 0.98646 -1.10687 0.91950 -1.15718 3.03268 -3.08791 -0.91892 1.09225 -0.90697 1.26202 -3.01000 1.11758 -2.99662 -0.98546 0.00077 3.11457 -3.11460 -0.00080 -3.11547 0.02302 -0.00480 3.13369 3.11467 -0.02658 0.00588 -3.13537 3.11486 1.01764 -1.07608 -0.98751 -3.08473 1.10473 1.03378 -1.06344 3.12603 3.10470 1.00727 -1.08626 -0.99754 -3.09496 1.09469 1.02274 -1.07469 3.11497 0.00523 -3.13689 -3.13325 0.00782 -0.00538 3.13647 3.13587 -0.00547 -0.00015 3.14118 -3.14122 0.00012 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000017 0.008777 0.001567 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.963984e-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 1 1 2 2 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 12 12 12 13 13 13 14 14 15 15 16 16 16 17 17 17 18 18 19 5 10 5 11 6 7 26 8 12 13 6 9 20 21 8 22 23 24 25 27 28 29 11 14 15 16 30 31 17 32 33 18 34 19 35 36 37 38 39 40 41 19 42 43 1.5189 1.4141 1.5058 1.414 1.4706 1.4784 1.03 1.4839 1.4878 1.4885 1.5394 1.517 1.1176 1.1063 1.5423 1.1184 1.1059 1.1211 1.1037 1.1019 1.1036 1.1017 1.4135 1.3974 1.3973 1.5406 1.1202 1.1052 1.5408 1.1206 1.1061 1.424 1.0933 1.4241 1.0932 1.1062 1.1039 1.1052 1.1062 1.1039 1.1051 1.414 1.0949 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 5 5 6 6 7 8 8 12 1 1 1 2 2 6 3 3 3 5 5 20 3 3 3 8 8 22 4 4 4 7 7 24 5 5 5 27 27 28 1 1 11 2 2 10 4 4 4 16 16 30 4 4 4 17 17 32 10 10 18 11 11 19 12 12 12 36 36 37 13 13 13 39 39 40 14 14 19 15 15 18 1 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 10 11 7 26 26 12 13 13 2 6 9 6 9 9 5 20 21 20 21 21 8 22 23 22 23 23 7 24 25 24 25 25 27 28 29 28 29 29 11 14 14 10 15 15 16 30 31 30 31 31 17 32 33 32 33 33 18 34 34 19 35 35 36 37 38 37 38 38 39 40 41 40 41 41 19 42 42 18 43 43 105.9433 106.3357 115.0045 110.7083 112.2721 113.1816 112.5961 113.0364 105.519 107.5501 109.2338 107.891 109.8584 116.2383 110.3723 114.2815 109.0087 107.6292 108.1637 107.1787 110.2461 112.952 108.8212 109.6504 108.449 106.562 111.912 111.5968 109.5056 109.4491 107.8553 106.2987 109.206 109.5023 110.2571 108.7384 110.1003 109.0122 110.6034 127.4739 121.9031 110.5745 127.4988 121.9046 112.8588 111.4398 107.6948 109.7949 108.4206 106.3544 113.0677 111.3287 107.6484 109.7735 108.4156 106.3167 116.879 121.3184 121.8024 116.864 121.2748 121.8612 110.4834 110.0178 111.908 108.8024 107.6008 107.9251 110.4782 110.0021 111.9858 108.8287 107.5566 107.8843 121.2082 119.0849 119.7069 121.2396 119.056 119.7043 -DE/DX = 0.0|-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 = -0.0001|-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 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 10 10 10 5 5 11 11 11 5 5 7 7 7 26 26 26 6 6 6 26 26 26 12 12 12 13 13 13 8 8 8 13 13 13 8 8 8 12 12 12 1 1 1 2 2 2 9 9 9 1 1 1 2 2 2 6 6 6 3 3 3 22 22 22 23 23 23 1 1 14 14 1 1 11 11 2 2 10 10 4 4 4 30 30 30 31 31 31 4 4 4 32 32 32 33 33 33 10 10 34 34 11 11 35 35 14 14 42 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 5 5 5 10 10 5 5 5 11 11 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 2 6 9 11 14 1 6 9 10 15 5 20 21 5 20 21 8 22 23 8 22 23 7 24 25 7 24 25 16 30 31 16 30 31 17 32 33 17 32 33 3 20 21 3 20 21 3 20 21 27 28 29 27 28 29 27 28 29 4 24 25 4 24 25 4 24 25 2 15 2 15 18 34 18 34 19 35 19 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 19 42 19 42 18 43 18 43 15 43 15 -9.6999 105.2747 -127.7519 6.1977 -175.4032 9.7484 -104.991 127.3807 -6.3394 175.3612 171.8556 -66.6819 53.1937 -59.5793 61.8832 -178.2412 -175.9311 61.014 -57.1104 56.287 -66.7679 175.1077 -146.5031 90.4567 -26.9587 83.7576 -39.2826 -156.698 74.7531 -49.3295 -165.6135 -155.7313 80.1861 -36.0979 -154.1828 81.6905 -34.4595 76.0035 -48.1232 -164.2733 61.8999 -63.4297 -178.9239 175.289 49.9594 -65.5348 -60.8571 173.8133 58.3191 -69.2361 171.7998 51.8601 175.4673 56.5032 -63.4365 52.6358 -66.3283 173.7319 -176.8362 -52.5878 62.654 -51.873 72.3753 -172.3828 64.1161 -171.6356 -56.3937 0.0484 178.4591 -178.455 -0.0443 -178.511 1.3107 -0.2763 179.5455 178.4599 -1.5213 0.3355 -179.6457 178.4526 58.3019 -61.6699 -56.5654 -176.7161 63.3121 59.2387 -60.912 179.1162 177.8437 57.6738 -62.2868 -57.1829 -177.3528 62.6867 58.5619 -61.6081 178.4314 0.3 -179.7313 -179.5208 0.4479 -0.3073 179.7068 179.6738 -0.3122 -0.0092 179.9767 -179.9777 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 240.17269999999985 AuxInfo=1/0/N:16,17,9,12,13,18,19,14,15,7,8,6,10,11,5,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)(13,14)(18,19)/CRV:6.3,7.3,8.3,9.3,13.3,14.3/rA:43OONNCCCCCC3C3CCC3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s3s5;s3;s4s7;s5;s1;s2s10;s4;s4;s10;s11;s12;s13;s14;s15s18;s6;s6;s7;s7;s8;s8;s3;s9;s9;s9;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.410414 0.000000 2.850059 3.706464 0.000000 6.417414 7.261834 3.728337 0.000000 1.448956 1.449055 2.456126 6.158031 0.000000 2.415099 2.415051 1.454400 4.847359 1.528206 0.000000 4.192067 4.814719 1.457469 2.447622 3.759284 2.400093 0.000000 5.088605 6.123314 2.446625 1.458768 4.901639 3.749581 1.525852 0.000000 2.414969 2.415060 2.928652 6.483230 1.528099 2.514472 4.268563 5.161039 0.000000 1.361940 2.274178 4.043268 7.561104 2.175984 3.264896 5.282995 6.304370 3.264039 0.000000 2.274126 1.361886 4.421832 7.985138 2.175953 3.264738 5.577641 6.809285 3.264088 1.376095 0.000000 7.429645 8.508434 4.848561 1.463706 7.303784 6.112473 3.754986 2.402463 7.480737 8.637807 9.188318 0.000000 6.625159 7.433456 4.196529 1.463537 6.468675 5.076438 2.856304 2.402548 7.101083 7.602341 8.017502 2.402445 0.000000 2.441709 3.574889 5.146082 8.459016 3.532589 4.521454 6.325557 7.219199 4.520379 1.379437 2.407338 9.452913 8.386517 0.000000 3.574872 2.441678 5.750652 9.225324 3.532611 4.521302 6.825796 8.107286 4.520504 2.407312 1.379479 10.465693 9.146832 2.828518 0.000000 7.663584 8.730004 5.092329 2.461378 7.459753 6.429672 4.253252 2.857027 7.322868 8.963912 9.504227 1.519353 3.759578 9.849351 10.840775 0.000000 8.106188 8.758015 5.638255 2.461249 7.878493 6.431131 4.232511 3.757186 8.500281 9.040849 9.381327 2.881160 1.519366 9.820255 10.456196 4.277767 0.000000 3.669480 4.105409 6.328217 9.646866 4.494696 5.500709 7.455944 8.461099 5.499366 2.375071 2.752487 10.707122 9.478146 1.396828 2.434835 11.154749 10.859658 0.000000 4.105422 3.669479 6.581916 9.989967 4.494721 5.500671 7.672157 8.851957 5.499426 2.752453 2.375140 11.165646 9.821556 2.434836 1.396849 11.602859 11.150925 1.406130 0.000000 2.661555 2.660653 2.099585 4.989939 2.152278 1.098060 2.652501 4.055628 3.460317 3.204700 3.204093 6.315809 4.895230 4.304525 4.303678 6.870193 6.204549 5.174695 5.174373 0.000000 3.366354 2.619840 2.110942 4.991500 2.158082 1.097579 2.650115 4.072756 2.779147 4.083921 3.758486 6.318125 5.289045 5.402260 4.892784 6.565465 6.503789 6.252236 6.040139 1.761752 0.000000 4.285753 4.882954 2.050761 2.751003 3.995058 2.575737 1.092874 2.181976 4.835214 5.191750 5.484378 4.113596 2.559111 6.123237 6.626974 4.921582 3.921824 7.168735 7.388106 2.347852 2.929477 0.000000 4.814911 4.943841 2.104692 2.683142 4.069891 2.655358 1.097082 2.161254 4.430204 5.844500 5.905489 4.040303 3.202153 7.002438 7.106933 4.406349 4.327160 8.051621 8.097034 3.016027 2.430548 1.778267 0.000000 4.881261 6.309033 2.688782 2.119652 5.014012 4.042333 2.167442 1.098517 5.359998 6.087743 6.795609 2.664194 2.701024 6.831211 8.087765 3.215579 4.117125 8.120660 8.675535 4.241744 4.612865 2.529712 3.074192 0.000000 5.246151 6.242828 2.633038 2.118148 4.961688 3.990292 2.112961 1.095566 4.887024 6.545533 7.027074 2.679027 3.366379 7.527308 8.372327 2.499437 4.572403 8.804734 9.176213 4.551051 4.214707 3.045771 2.459355 1.769931 0.000000 2.481670 3.984263 1.019696 3.985189 2.649912 2.038946 2.044479 2.630882 3.235005 3.721370 4.403895 4.948350 4.338256 4.629269 5.729741 5.262036 5.846975 5.903726 6.365641 2.402980 2.955679 2.364749 2.953336 2.434142 2.921663 0.000000 2.648850 3.385838 2.676152 5.989664 2.193194 2.838968 4.011526 4.603689 1.094772 3.775326 4.097826 6.828583 6.748568 4.904374 5.410405 6.551638 8.171139 6.047146 6.258026 3.828484 3.240255 4.719865 4.294758 4.724458 4.196325 2.850491 0.000000 3.378349 2.695525 3.268598 6.545955 2.180015 2.757452 4.385062 5.346585 1.095238 4.129452 3.832054 7.589638 7.232956 5.447110 4.980443 7.360153 8.536362 6.315483 6.120975 3.763572 2.572190 5.029359 4.270586 5.751244 4.993998 3.846503 1.787850 0.000000 2.712584 2.642751 3.950123 7.535805 2.165410 3.466996 5.332528 6.180808 1.096771 3.241597 3.208574 8.487107 8.144066 4.349630 4.299035 8.278589 9.563651 5.205679 5.184744 4.292932 3.753261 5.852368 5.525369 6.292116 5.878514 4.106177 1.756400 1.759175 0.000000 7.405841 8.749238 5.081962 2.132526 7.493580 6.393984 4.136551 2.729504 7.747086 8.590989 9.284002 1.097330 2.659808 9.266601 10.551492 2.151793 3.235543 10.541794 11.126044 6.518358 6.769526 4.362504 4.660634 2.527790 3.127762 4.958427 7.045325 8.002221 8.701199 0.000000 8.412412 9.363983 5.773621 2.113931 8.224276 6.951984 4.555426 3.358412 8.433614 9.586592 10.077545 1.094850 2.685120 10.411083 11.324161 2.098743 2.534844 11.631579 12.048246 7.092391 7.062986 4.807772 4.685354 3.693849 3.656377 5.937577 7.826882 8.469807 9.464115 1.769135 0.000000 6.476146 7.579237 4.358356 2.134699 6.561535 5.289424 3.241914 2.680564 7.279837 7.417655 7.991895 2.714211 1.097112 8.044891 9.105505 4.119000 2.156554 9.154880 9.636135 5.016054 5.706541 2.810061 3.872802 2.513254 3.707081 4.240967 6.879794 7.568777 8.264533 2.506425 3.121314 0.000000 6.187681 6.728264 3.856918 2.123970 5.917771 4.457432 2.512393 2.692975 6.691711 7.051781 7.328785 3.365918 1.092581 7.884691 8.387958 4.578130 2.071741 8.883936 9.110220 4.145257 4.592654 1.933863 2.742017 3.111734 3.683819 4.117768 6.502699 6.776857 7.737334 3.693230 3.664930 1.769490 0.000000 2.751090 4.428535 5.306028 8.398493 4.085491 4.964697 6.456023 7.147135 4.963666 2.154466 3.393728 9.262395 8.330969 1.083960 3.912472 9.659536 9.781000 2.163007 3.421147 4.768807 5.949231 6.263173 7.256190 6.608154 7.462389 4.611167 5.123676 5.977825 4.826731 8.960006 10.244218 7.869915 7.950811 0.000000 4.428544 2.751069 6.308031 9.719730 4.085553 4.964469 7.300791 8.667487 4.963903 3.393745 2.154527 11.019395 9.641234 3.912505 1.083994 11.381633 10.883273 3.421177 2.163046 4.767465 5.111587 7.111461 7.433491 8.762573 8.911829 6.434305 5.955891 5.209495 4.746028 11.192094 11.832204 9.698827 8.813722 4.996453 0.000000 8.671340 9.807644 6.163573 3.390579 8.518815 7.517209 5.335146 3.910340 8.336683 9.979935 10.563352 2.149125 4.538206 10.820770 11.904899 1.096064 4.807779 12.144278 12.638513 7.947947 7.659528 5.958041 5.485762 4.141297 3.566035 6.278555 7.519974 8.379429 9.262460 2.540811 2.329229 4.821647 5.450280 10.573458 12.462720 0.000000 7.786330 8.570851 5.091478 2.657420 7.379885 6.315993 4.220913 3.076497 7.146204 9.079396 9.474147 2.179177 4.045117 10.079552 10.800635 1.095503 4.483772 11.347894 11.673051 6.837472 6.271660 4.991350 4.101783 3.736021 2.554039 5.462242 6.446295 7.022205 8.125822 3.074460 2.537069 4.639185 4.693124 9.999056 11.250676 1.764027 0.000000 7.035773 8.281458 4.675537 2.879195 6.937497 6.083412 4.130115 2.710716 6.699676 8.368895 8.996095 2.186479 4.195797 9.213373 10.357352 1.094378 4.998332 10.555282 11.069974 6.609017 6.333971 4.891500 4.441596 2.856444 2.126179 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2.475167 2.473973 3.055243 6.598428 1.516968 2.595352 4.381741 5.222976 0.000000 1.414150 2.324235 4.040515 7.639314 2.342441 3.267906 5.331036 6.345673 3.475532 0.000000 2.324747 1.414020 4.441604 8.102866 2.337659 3.265468 5.645996 6.877156 3.475398 1.413456 0.000000 7.641971 8.594566 4.906063 1.487771 7.321121 6.179458 3.765390 2.480637 7.417122 8.826004 9.325936 0.000000 6.978583 8.004289 4.479679 1.488541 6.890481 5.582148 3.229950 2.472886 7.483042 7.894618 8.446296 2.482426 0.000000 2.521287 3.649097 5.108403 8.465289 3.712472 4.508201 6.320045 7.212246 4.772093 1.397352 2.457248 9.667421 8.528960 0.000000 3.649478 2.521387 5.749378 9.305413 3.706263 4.504836 6.856949 8.148156 4.771630 2.457213 1.397293 10.584087 9.549197 2.890413 0.000000 8.003833 8.660898 5.216483 2.523399 7.433714 6.360843 4.170071 3.160428 7.289801 9.243485 9.584691 1.540571 3.815653 10.240711 10.863459 0.000000 8.251915 9.018755 5.699516 2.527282 8.041606 6.620129 4.316831 3.804149 8.691213 9.071005 9.489435 3.177725 1.540808 9.712970 10.499281 4.310439 0.000000 3.760590 4.188890 6.277997 9.627840 4.688442 5.467849 7.423138 8.437225 5.785357 2.404113 2.789051 10.894716 9.624020 1.424038 2.473048 11.457859 10.703524 0.000000 4.188779 3.760419 6.543353 9.999807 4.685801 5.466295 7.652551 8.844025 5.784926 2.788710 2.403890 11.303674 10.081785 2.472646 1.424062 11.734910 11.060663 1.414004 0.000000 2.703412 2.588821 2.182582 5.303702 2.158938 1.117625 2.877670 4.295602 3.516074 3.076010 3.017276 6.634622 5.618899 4.153389 4.064784 6.982334 6.545548 4.954623 4.918370 0.000000 3.425340 2.723717 2.108689 5.100148 2.157669 1.106308 2.690953 4.098828 2.825210 4.140176 3.821999 6.220206 5.845821 5.443735 4.945307 6.171479 6.722241 6.282188 6.077031 1.789797 0.000000 4.617722 5.192631 2.173874 2.706563 4.265600 2.817522 1.118355 2.188452 5.112608 5.411335 5.708696 4.156062 2.915362 6.269761 6.788102 4.786159 3.829127 7.263881 7.488195 2.759062 3.090204 0.000000 4.900094 5.062240 2.112666 2.778082 4.086159 2.718921 1.105869 2.163559 4.476136 5.890116 5.969841 3.868880 3.735722 7.006278 7.143266 3.897150 4.551014 8.033458 8.092094 3.215962 2.450776 1.782903 0.000000 4.929365 6.375434 2.674105 2.164176 5.017562 4.093283 2.187926 1.121146 5.380433 6.079767 6.823249 3.023462 2.617465 6.773350 8.093215 3.969160 4.132562 8.053378 8.628640 4.468181 4.623414 2.608506 3.089522 0.000000 5.340996 6.346215 2.722435 2.124570 4.978732 4.076484 2.154185 1.103684 4.938054 6.625338 7.126679 2.522024 3.387436 7.580010 8.459220 2.744323 4.637531 8.851926 9.233205 4.777714 4.233213 3.082068 2.441285 1.780343 0.000000 2.530944 4.035544 1.030042 4.064805 2.687644 2.072461 2.097810 2.691291 3.361984 3.695886 4.411113 5.157262 4.522180 4.563304 5.716934 5.688654 5.870142 5.831307 6.309015 2.511095 2.975904 2.550900 2.990886 2.438190 3.036049 0.000000 2.782993 3.426891 2.679330 5.912602 2.148292 2.792717 3.944290 4.501866 1.101906 4.047770 4.328269 6.597371 6.874443 5.246535 5.685798 6.475081 8.155263 6.416366 6.596661 3.823740 3.094745 4.821358 4.114626 4.623445 4.082382 2.929845 0.000000 3.432780 2.684565 3.521947 6.823190 2.153321 2.901644 4.631195 5.561655 1.103560 4.275722 3.949396 7.596869 7.816520 5.631420 5.120704 7.272361 8.906046 6.510033 6.300089 3.843868 2.691878 5.387400 4.456130 5.919052 5.208503 4.077434 1.792576 0.000000 2.654857 2.751821 4.007073 7.582312 2.161501 3.530305 5.399437 6.164993 1.101661 3.439830 3.484811 8.364725 8.428569 4.599589 4.667865 8.254942 9.687799 5.548883 5.576453 4.314685 3.845326 6.097132 5.561743 6.201812 5.854285 4.123767 1.806162 1.795441 0.000000 7.614506 8.835669 5.091428 2.164893 7.466162 6.482622 4.186653 2.692825 7.479198 8.851805 9.494350 1.120227 2.936979 9.611963 10.793588 2.190241 3.883014 10.905922 11.433778 6.987477 6.665607 4.658288 4.486631 2.866781 2.582355 5.159664 6.564721 7.779207 8.337681 0.000000 8.574177 9.500375 5.830938 2.105849 8.274882 7.054156 4.582337 3.398491 8.455693 9.700375 10.194036 1.105240 2.538509 10.491221 11.408667 2.161246 2.728727 11.683223 12.096427 7.402301 7.075842 4.768132 4.661878 3.856616 3.600548 6.060382 7.666926 8.620317 9.418948 1.781494 0.000000 7.329050 8.629633 5.029550 2.164456 7.430677 6.250752 3.971928 2.938658 7.972470 8.274584 8.980320 2.682932 1.120591 8.788910 10.107219 4.195450 2.190445 9.939128 10.534255 6.312942 6.639799 3.752928 4.613758 2.705873 3.740020 4.875504 7.278455 8.413187 8.845135 2.727571 2.649184 0.000000 6.232742 7.258619 3.949483 2.106520 6.228602 4.915438 2.825493 2.517543 7.003890 7.028543 7.584114 3.398919 1.106059 7.603037 8.626509 4.618277 2.161992 8.641292 9.099227 4.790153 5.291586 2.221935 3.511543 2.503378 3.594686 3.909066 6.509552 7.398216 7.922926 3.785827 3.613115 1.781999 0.000000 2.832380 4.499599 5.266779 8.383230 4.252098 4.962385 6.445585 7.130157 5.197581 2.176266 3.451387 9.522084 8.370582 1.093310 3.983662 10.202966 9.625111 2.205487 3.470146 4.673980 5.989161 6.407584 7.253909 6.536656 7.506911 4.541405 5.471448 6.165846 5.015327 9.353857 10.329913 8.492430 7.472874 0.000000 4.499519 2.831940 6.320304 9.821827 4.241797 4.955583 7.344932 8.721449 5.196547 3.450960 2.175663 11.101416 10.120549 3.983554 1.093198 11.276129 10.977882 3.470726 2.206030 4.533323 5.172931 7.274503 7.483225 8.784549 9.005523 6.437362 6.194068 5.326232 5.125157 11.393552 11.914576 10.762858 9.218719 5.076758 0.000000 8.938960 9.656174 6.220779 3.474465 8.398075 7.397176 5.241993 4.134006 8.142505 10.217481 10.593508 2.188585 4.626571 11.199969 11.893152 1.106248 5.015854 12.449439 12.759914 8.055084 7.208351 5.868175 4.986212 4.815034 3.627588 6.642572 7.271750 8.116353 9.061882 2.510725 2.499268 4.829569 5.526384 11.115811 12.314334 0.000000 8.306475 8.689266 5.439657 2.773601 7.591766 6.405034 4.259576 3.580437 7.529719 9.468699 9.668051 2.180865 3.984367 10.519654 10.884435 1.103877 4.160495 11.658593 11.821110 6.957167 6.062450 4.754658 3.759728 4.539188 3.335871 6.046633 6.834119 7.388048 8.553233 3.106372 2.502050 4.589095 4.738417 10.579059 11.206876 1.797082 0.000000 7.294626 7.922655 4.615438 2.828768 6.669387 5.739575 3.811465 2.915846 6.371496 8.582201 8.902930 2.205730 4.277295 9.636574 10.214452 1.105155 5.020861 10.871791 11.126716 6.492673 5.535805 4.637428 3.500570 3.748628 2.173161 5.134398 5.528588 6.333353 7.306329 2.575095 3.098550 4.674677 4.894586 9.628814 10.622369 1.784525 1.786295 0.000000 8.690919 9.535183 6.346283 3.477256 8.613824 7.207968 5.048704 4.611506 9.387958 9.398514 9.866894 4.150245 2.188691 9.906496 10.798349 5.376239 1.106200 10.833834 11.242940 6.989784 7.402978 4.394343 5.401771 4.744448 5.529624 6.397229 8.892781 9.669952 10.350796 4.707639 3.639460 2.514609 2.495296 9.772072 11.308429 6.036042 5.260106 6.081575 0.000000 8.163780 8.636839 5.564508 2.773160 7.785919 6.293242 4.125693 3.963401 8.472967 8.922280 9.179568 3.596406 2.180871 9.652682 10.134603 4.422630 1.103874 10.566683 10.785068 6.177155 6.249221 3.566362 4.147437 4.503473 4.779829 5.896429 8.039563 8.575437 9.511069 4.485018 3.275394 3.106733 2.506986 9.689276 10.516037 5.228001 4.021159 5.069174 1.797336 0.000000 9.074484 9.853869 6.415349 2.839112 8.817389 7.418115 5.012323 4.279215 9.331035 9.977928 10.402433 2.943393 2.206841 10.658405 11.458859 3.985143 1.105064 11.695986 12.060448 7.452868 7.453832 4.702439 5.136312 4.662863 4.925805 6.621187 8.717004 9.501563 10.336293 3.662968 2.157381 2.572185 3.099880 10.545068 11.926742 4.486915 3.835487 4.874260 1.783908 1.785757 0.000000 4.678896 5.282947 7.175392 10.378439 5.724295 6.461581 8.280790 9.217427 6.796356 3.398862 3.883915 11.644138 10.265309 2.177766 3.459299 12.295888 11.339241 1.094935 2.175498 5.907313 7.315388 8.063472 8.956482 8.743604 9.674040 6.638768 7.370904 7.563150 6.513991 11.606377 12.398886 10.504106 9.261933 2.532618 4.370991 13.275432 12.529806 11.743347 11.384917 11.259100 12.346191 0.000000 5.282834 4.678639 7.582831 10.982489 5.720486 6.459241 8.641978 9.868418 6.795748 3.883581 3.398494 12.313835 11.014488 3.458996 2.177475 12.749325 11.929585 2.175474 1.094939 5.853486 7.002372 8.418282 9.049270 9.664965 10.284661 7.370443 7.647060 7.242128 6.555529 12.471947 13.080447 11.483475 10.007050 4.370409 2.533061 13.786598 12.796084 12.158034 12.065561 11.619262 12.951065 2.499182 0.000000 0.8064138 0.1226267 0.1143012 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= 227 227 227 227 227 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 13203 NPrTT= 66174 LenC2= 10941 LenP2D= 34007. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 7.53D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 227 227 227 227 227 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -844.340797644341 -844.454338631842 -0.113540987501 -844.710902572903 -0.256563941060 -844.720707923143 -0.009805350241 -844.750665224642 -0.029957301498 -844.751709313935 -0.001044089293 -844.751746358280 -0.000037044345 -844.751756603872 -0.000010245592 -844.751629275446 0.000127328426 -844.751629457736 -0.000000182290 -844.751629541918 -0.000000084182 -844.751629663184 -0.000000121267 -844.751629672814 -0.000000009630 -844.751629673035 -0.000000000221 -844.751629673065 -0.000000000030 -844.751629673066 -0.000000000001 -844.751629673 16 8.421165429433e+02 -4.846885269763e+03 1.720526239053e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476725. IVT= 191424 IEndB= 191424 NGot= 939524096 MDV= 534873212 LenX= 534873212 LenY= 534816127 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.27053029e-01 -5.22265580e-01 -2.87790447e-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 8 8 7 7 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 0.013671371 0.002333017 -0.010778371 0.007008747 0.005730978 0.013896797 -0.000555319 0.019325206 -0.000024869 0.001369743 -0.000698222 0.002423240 0.072305001 0.056268810 0.019852446 -0.003842071 -0.003780964 -0.001449291 -0.003890031 0.001375576 -0.007353317 -0.008798348 0.006738104 0.015598544 -0.008181566 0.007270736 -0.004524845 -0.023332507 -0.022936197 -0.028049827 -0.036535027 -0.014881233 0.013743424 0.009891273 0.014822217 0.007838798 0.010576575 -0.005600808 0.019527916 0.001540890 -0.004019840 -0.013936806 -0.007935189 0.000474521 0.012395887 0.005781995 0.007972797 -0.009419084 0.008291018 -0.011889504 -0.001050890 -0.012775156 -0.006398562 0.001054164 -0.010029124 -0.007676481 -0.006565219 -0.007404012 -0.013765326 0.005273147 0.000918799 0.004393956 0.002644379 0.005734891 -0.015166741 0.006706219 0.002270823 0.002365037 0.003839859 -0.005541655 -0.006083044 -0.014368573 0.002261007 0.003527693 -0.000806782 -0.002823004 -0.000761218 -0.009658992 0.006005610 -0.003439071 -0.000078754 0.003480984 -0.000145544 0.004545542 -0.007397580 0.000252491 -0.001267986 -0.001574146 -0.008190397 -0.013140130 0.001913046 -0.006670220 0.004327464 -0.004519100 -0.007143544 -0.012964872 -0.009009094 0.004191232 0.000695574 0.003579970 -0.000136108 -0.005867656 -0.000572264 0.001957142 0.006483198 0.006110942 0.001612047 -0.003336973 -0.001733963 0.001078604 0.005637620 -0.004575506 0.003914220 -0.002541679 -0.000900506 -0.006652323 0.002211704 0.000564000 0.005172043 0.002995411 0.006373265 0.000021941 -0.002552156 -0.002927141 -0.002873635 -0.003829385 -0.004797643 -0.001889381 0.001875124 0.072305001 0.011921156 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -844.786777422092 -844.786789220601 -0.000011798509 -844.786789046779 0.000000173822 -844.786789310751 -0.000000263972 -844.786789315816 -0.000000005065 -844.786789318158 -0.000000002342 -844.786789318358 -0.000000000200 -844.786789318339 0.000000000019 -844.786789318 8 8.405200235868e+02 -4.784924876330e+03 1.690742405677e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476725. IVT= 191424 IEndB= 191424 NGot= 939524096 MDV= 534873212 LenX= 534873212 LenY= 534816127 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= 28441 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 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 -18.800742 -18.800702 -13.982735 -13.981872 -10.022199 -9.963929 -9.963625 -9.928822 -9.915800 -9.914994 -9.914603 -9.914200 -9.911160 -9.910740 -9.906621 -9.906307 -9.890476 -9.879835 -9.878780 -1.016854 -0.934878 -0.835297 -0.822236 -0.781229 -0.719756 -0.682549 -0.681662 -0.677435 -0.650851 -0.638226 -0.604936 -0.558727 -0.558181 -0.555742 -0.547405 -0.539992 -0.501514 -0.472690 -0.454199 -0.451420 -0.435236 -0.427601 -0.422541 -0.406797 -0.398192 -0.396017 -0.391623 -0.387265 -0.376992 -0.367860 -0.362599 -0.355210 -0.347818 -0.340690 -0.337730 -0.331402 -0.328567 -0.326715 -0.321630 -0.312053 -0.309870 -0.303857 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1.190922 1.174392 1.134647 1.257966 1.243778 1.136642 1.166485 1.322822 1.138058 1.240076 1.732279 1.146565 1.167386 1.295571 1.189264 1.310344 1.162264 1.450017 1.290789 2.119924 1.256004 1.320580 1.220770 1.687783 2.014412 1.287654 1.253668 1.428380 1.427255 1.838965 1.746715 1.697640 1.517449 1.637042 2.285269 2.173590 2.024742 1.377626 1.205046 1.025933 1.324684 1.106674 1.850687 1.231932 1.551143 1.189145 1.149337 1.237526 1.166517 1.274393 1.539611 1.163180 1.252965 1.355111 1.422864 1.140285 1.362753 1.334214 1.255357 1.157883 1.241842 1.109882 1.776190 1.196218 1.079882 1.282906 1.365175 1.397242 1.345877 1.201167 1.376951 1.187078 1.403211 1.520820 1.570146 1.522045 1.384235 1.307889 1.343922 1.363307 1.365632 1.961602 1.631165 1.623316 1.543580 1.227041 1.465795 1.509152 1.580416 1.881318 2.004037 1.528637 1.749150 2.031353 2.022754 2.098393 2.216188 2.344690 1.840066 2.052604 1.589056 1.983500 1.945737 2.150044 1.900115 1.939575 2.314808 1.788617 2.063207 2.232770 2.369059 1.861930 2.017334 2.257500 1.880867 2.072665 1.938822 1.731884 2.099361 2.368753 2.866222 1.861600 2.149404 2.392209 2.160015 2.978910 2.237439 2.356118 2.439766 2.556077 2.685744 2.712476 2.564086 2.747626 2.673014 2.961997 3.019545 2.977278 2.941713 2.900817 2.876115 2.863929 2.929583 2.944046 2.903347 2.933615 2.804360 2.957916 2.617228 2.750895 2.645352 2.647665 2.656534 2.701325 2.704038 2.751103 2.668351 2.622824 2.556175 2.629873 2.639467 2.758221 2.713731 2.826393 2.582298 2.659636 2.812818 2.999512 3.015205 2.918640 2.722921 2.829299 2.715085 2.880065 2.878614 3.983883 3.546039 5.547084 5.448713 57.407615 57.411299 57.404278 57.407418 57.410824 57.410030 57.406708 57.387730 57.394513 57.384771 57.382684 57.382582 57.386875 57.396395 57.382634 80.072996 80.072298 105.838100 105.842990 8.405200235868D+02 PT4828.900S Sun May 7 06:24:50 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 O O N N 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 -0.233857 -0.217658 -0.264418 -0.041299 0.192253 -0.393302 -0.418587 -0.377599 -0.693923 0.196584 0.188763 -0.322565 -0.319209 -0.370397 -0.373267 -0.746685 -0.745874 -0.223802 -0.223570 0.210847 0.236747 0.197322 0.232381 0.161124 0.254210 0.257978 0.254143 0.224019 0.226646 0.177450 0.229839 0.179585 0.220235 0.251733 0.253911 0.218452 0.235018 0.226715 0.215547 0.235471 0.222393 0.233122 0.233523 0.00000 -9.96393 -9.96363 -9.92882 -9.91580 -9.91499 -9.91460 -9.91420 -9.91116 -9.91074 -9.90662 -9.90631 -9.89048 -9.87984 -9.87878 -1.01685 -0.93488 -0.83530 -0.82224 -0.78123 -0.71976 -0.68255 -0.68166 -0.67744 -0.65085 -0.63823 -0.60494 -0.55873 -0.55818 -0.55574 -0.54741 -0.53999 -0.50151 -0.47269 -0.45420 -0.45142 -0.43524 -0.42760 -0.42254 -0.40680 -0.39819 -0.39602 -0.39162 -0.38726 -0.37699 -0.36786 -0.36260 -0.35521 -0.34782 -0.34069 -0.33773 -0.33140 -0.32857 -0.32672 -0.32163 -0.31205 -0.30987 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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 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 -18.80074 -18.80070 -13.98273 -13.98187 -10.02220 -9.96393 -9.96363 -9.92882 -9.91580 -9.91499 -9.91460 -9.91420 -9.91116 -9.91074 -9.90662 -9.90631 -9.89048 -9.87984 -9.87878 -1.01685 -0.93488 -0.83530 -0.82224 -0.78123 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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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13242 0.85924 0.94944 0.93170 1.10499 1.16073 1.13730 0.31912 0.34445 0.34737 1.13241 0.85924 0.94992 0.93122 1.03992 1.18596 1.17949 0.24549 0.36605 0.38275 1.15931 0.83106 0.82903 0.76149 0.90549 1.19801 0.95238 0.09023 0.41285 0.15727 1.15940 0.83092 0.82795 0.76164 0.89064 0.90918 1.20816 0.04856 0.05676 0.41246 1.17477 0.81357 0.76975 0.51196 0.80641 0.88697 0.69422 -0.01098 0.06361 0.05818 1.17431 0.81418 0.73427 0.60731 0.83363 0.93363 0.87547 0.02591 0.23514 0.12291 1.17435 0.81421 0.73489 0.61268 0.80313 0.92698 0.89375 0.02875 0.23977 0.13139 1.17434 0.81416 0.73143 0.64177 0.81529 0.93191 0.88029 0.05166 0.18832 0.14913 1.17419 0.81429 0.72760 0.68917 0.94987 0.85527 0.93250 0.21499 0.13001 0.20673 1.17439 0.81398 0.77277 0.30021 0.78768 0.87759 0.89678 0.04111 0.06461 0.06335 1.17439 0.81398 0.77282 0.30214 0.87607 0.79316 0.89267 0.01432 0.09976 0.05923 1.17436 0.81426 0.73432 0.61307 0.84154 0.87961 0.89928 0.11871 0.07839 0.16833 1.17436 0.81425 0.73439 0.61589 0.92614 0.78479 0.90821 0.15494 0.05463 0.15918 1.17433 0.81416 0.74719 0.54107 0.87508 0.84366 0.91307 0.09916 0.16447 0.18556 1.17433 0.81416 0.74723 0.54260 0.86500 0.85383 0.91307 0.10749 0.15430 0.18627 1.17426 0.81434 0.72736 0.67679 0.91429 0.87260 0.91669 0.21763 0.13951 0.21897 1.17426 0.81434 0.72729 0.67543 0.89986 0.90767 0.89619 0.18881 0.20254 0.18726 1.17440 0.81421 0.75313 0.51863 0.86736 0.85295 0.88451 0.09946 0.20036 0.05128 1.17440 0.81421 0.75323 0.51857 0.88613 0.83679 0.88179 0.17612 0.13443 0.04009 0.51048 0.27375 0.51239 0.25903 0.51432 0.30107 0.51507 0.25905 0.51260 0.30773 0.51609 0.26014 0.50146 0.23252 0.50317 0.24353 0.50627 0.27172 0.50736 0.25542 0.51287 0.30098 0.51812 0.27849 0.51246 0.30045 0.51810 0.27604 0.51174 0.24180 0.51157 0.23984 0.50955 0.28481 0.50909 0.26405 0.51239 0.27678 0.50955 0.28453 0.50895 0.26360 0.51242 0.27984 0.51546 0.25716 0.51543 0.25688 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 O O N N 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 -0.286770 -0.272443 -0.297111 -0.105684 0.231543 -0.356760 -0.359899 -0.378314 -0.694617 0.207527 0.201452 -0.321866 -0.326787 -0.357753 -0.358258 -0.672436 -0.673666 -0.216304 -0.215772 0.215775 0.228575 0.184613 0.225886 0.179669 0.223775 0.266015 0.253303 0.222015 0.237225 0.186147 0.203399 0.187083 0.205867 0.246465 0.248588 0.205650 0.226862 0.210831 0.205925 0.227447 0.207741 0.227379 0.227683 0.00000 4.39260982e-01 -4.01302111e-01 -1.82437005e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1165 -1.0200 -0.4637 1.5818 -109.7953 -113.0719 -115.6698 3.2426 -4.0926 2.2452 3.0503 -0.2262 -2.8242 3.2426 -4.0926 2.2452 -71.5208 4.8849 6.5565 -25.0966 -38.1135 -2.9152 -34.2309 -4.8714 -5.5204 -4.8730 -10405.6310 -1425.4030 -566.6901 251.9193 -135.1152 26.2052 6.6862 78.4371 19.5007 -2003.9413 -1886.6439 -333.2307 21.8200 63.5832 42.9708 0 -844.7867893 7.654E-9 2.801E-5 2.2678508,-0.1681626,-2.0996882,2.4107949,-3.0427197,1.6692186 C01 [X(C15H24N2O2)] 0.439261 -0.4013021 -0.182437 @ -0.000035991 -0.000036849 -0.000038730 -0.000115649 -0.000034344 0.000044876 0.000028504 0.000016406 -0.000048585 -0.000038026 0.000019380 -0.000010883 0.000103502 0.000011171 -0.000019738 -0.000045488 0.000035317 0.000003564 -0.000022872 -0.000014416 0.000033407 0.000077595 -0.000024309 -0.000001331 0.000041967 -0.000026859 0.000061180 0.000003672 0.000038171 0.000063954 0.000101111 0.000041659 -0.000044959 0.000004773 -0.000041414 -0.000025158 -0.000011340 -0.000006203 -0.000034382 -0.000024714 -0.000005084 0.000018569 -0.000024183 -0.000039670 -0.000032018 -0.000006967 -0.000014432 0.000013409 -0.000011959 0.000027948 -0.000003155 0.000029009 -0.000009947 -0.000058067 -0.000005232 0.000031415 0.000053188 0.000012787 -0.000011733 0.000006098 -0.000013155 -0.000004886 0.000000556 -0.000004218 -0.000005715 -0.000015421 -0.000001431 -0.000009418 -0.000006926 0.000003238 0.000015882 0.000013478 0.000001368 0.000031555 0.000004761 -0.000003040 -0.000014641 0.000010903 -0.000016242 0.000009267 -0.000018849 -0.000022826 -0.000005130 -0.000006471 -0.000005429 0.000016336 -0.000022006 -0.000008803 0.000012322 0.000033126 0.000002780 -0.000014444 -0.000011488 0.000000963 0.000011159 0.000031136 0.000008467 -0.000005962 0.000008001 0.000000594 -0.000002079 -0.000005212 -0.000004050 -0.000001720 0.000000980 0.000004533 0.000008909 0.000006626 -0.000002274 0.000005781 0.000000753 -0.000020901 -0.000004493 -0.000003795 0.000006284 -0.000011276 0.000006539 -0.000000384 -0.000002263 -0.000000976 0.000006658 0.000009543 0.000000806 0.000004374 0.000002816 -0.000004630 0.000002997 0.000002246 -0.000003128 240.17269999999985 AuxInfo=1/0/N:16,17,9,12,13,18,19,14,15,7,8,6,10,11,5,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)(13,14)(18,19)/CRV:6.3,7.3,8.3,9.3,13.3,14.3/rA:43OONNCCCCCC3C3CCC3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s3s5;s3;s4s7;s5;s1;s2s10;s4;s4;s10;s11;s12;s13;s14;s15s18;s6;s6;s7;s7;s8;s8;s3;s9;s9;s9;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000040369 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C15H24N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 240.17269999999985 0 1 AuxInfo=1/0/N:16,17,9,12,13,18,19,14,15,7,8,6,10,11,5,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)(13,14)(18,19)/CRV:6.3,7.3,8.3,9.3,13.3,14.3/rA:43OONNCCCCCC3C3CCC3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s3s5;s3;s4s7;s5;s1;s2s10;s4;s4;s10;s11;s12;s13;s14;s15s18;s6;s6;s7;s7;s8;s8;s3;s9;s9;s9;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24572.inp" -scrdir="/scratch/" chk=000040369-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 000040369 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 16 16 14 14 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 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 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 2 2 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 (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| 0.000155 0.000035 0.028342 0.008595 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.053987e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1408.8756288800 238 552 238 72 72 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 43 43 43 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 0 240.17269999999985 AuxInfo=1/0/N:16,17,9,12,13,18,19,14,15,7,8,6,10,11,5,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)(13,14)(18,19)/CRV:6.3,7.3,8.3,9.3,13.3,14.3/rA:43OONNCCCCCC3C3CCC3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s3s5;s3;s4s7;s5;s1;s2s10;s4;s4;s10;s11;s12;s13;s14;s15s18;s6;s6;s7;s7;s8;s8;s3;s9;s9;s9;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.408014 0.000000 2.900736 3.769884 0.000000 6.561218 7.449088 3.798953 0.000000 1.518934 1.505803 2.471606 6.255048 0.000000 2.467213 2.462011 1.470644 4.991626 1.539419 0.000000 4.311544 4.948131 1.478359 2.507721 3.824932 2.487229 0.000000 5.181970 6.231375 2.478333 1.483907 4.933378 3.828025 1.542263 0.000000 2.475167 2.473972 3.055242 6.598429 1.516967 2.595352 4.381741 5.222976 0.000000 1.414150 2.324235 4.040515 7.639314 2.342441 3.267906 5.331036 6.345674 3.475532 0.000000 2.324747 1.414020 4.441604 8.102866 2.337659 3.265468 5.645996 6.877156 3.475398 1.413456 0.000000 7.641970 8.594565 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8.844025 5.784926 2.788710 2.403890 11.303674 10.081785 2.472646 1.424062 11.734909 11.060663 1.414004 0.000000 2.703412 2.588821 2.182582 5.303702 2.158938 1.117624 2.877670 4.295602 3.516073 3.076009 3.017276 6.634622 5.618899 4.153389 4.064784 6.982333 6.545549 4.954623 4.918369 0.000000 3.425340 2.723717 2.108689 5.100148 2.157669 1.106308 2.690953 4.098829 2.825209 4.140176 3.822000 6.220205 5.845821 5.443736 4.945308 6.171478 6.722242 6.282188 6.077031 1.789798 0.000000 4.617723 5.192631 2.173874 2.706563 4.265600 2.817522 1.118355 2.188453 5.112608 5.411335 5.708696 4.156062 2.915362 6.269762 6.788102 4.786159 3.829128 7.263881 7.488195 2.759062 3.090204 0.000000 4.900093 5.062240 2.112666 2.778082 4.086160 2.718921 1.105869 2.163560 4.476136 5.890116 5.969841 3.868880 3.735722 7.006278 7.143266 3.897150 4.551015 8.033458 8.092094 3.215961 2.450776 1.782902 0.000000 4.929365 6.375433 2.674105 2.164175 5.017562 4.093283 2.187925 1.121146 5.380432 6.079766 6.823249 3.023462 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8.788910 10.107218 4.195450 2.190444 9.939128 10.534254 6.312941 6.639799 3.752928 4.613758 2.705873 3.740020 4.875504 7.278455 8.413187 8.845135 2.727572 2.649183 0.000000 6.232742 7.258619 3.949484 2.106519 6.228602 4.915438 2.825493 2.517543 7.003890 7.028543 7.584114 3.398919 1.106059 7.603037 8.626509 4.618277 2.161993 8.641292 9.099227 4.790153 5.291586 2.221936 3.511544 2.503378 3.594686 3.909066 6.509552 7.398216 7.922925 3.785827 3.613114 1.781998 0.000000 2.832380 4.499600 5.266780 8.383231 4.252098 4.962386 6.445585 7.130158 5.197582 2.176267 3.451387 9.522085 8.370583 1.093310 3.983662 10.202966 9.625112 2.205487 3.470146 4.673980 5.989162 6.407585 7.253910 6.536657 7.506911 4.541405 5.471448 6.165847 5.015327 9.353858 10.329913 8.492430 7.472874 0.000000 4.499520 2.831941 6.320304 9.821827 4.241797 4.955583 7.344933 8.721450 5.196547 3.450960 2.175663 11.101416 10.120550 3.983554 1.093198 11.276129 10.977883 3.470726 2.206030 4.533324 5.172932 7.274503 7.483226 8.784549 9.005523 6.437362 6.194068 5.326232 5.125157 11.393553 11.914576 10.762858 9.218720 5.076758 0.000000 8.938959 9.656173 6.220779 3.474466 8.398076 7.397176 5.241992 4.134005 8.142505 10.217480 10.593508 2.188585 4.626571 11.199969 11.893152 1.106249 5.015854 12.449439 12.759914 8.055083 7.208351 5.868175 4.986212 4.815034 3.627588 6.642572 7.271750 8.116352 9.061882 2.510725 2.499268 4.829570 5.526384 11.115811 12.314335 0.000000 8.306475 8.689266 5.439657 2.773601 7.591767 6.405034 4.259576 3.580437 7.529719 9.468698 9.668051 2.180865 3.984366 10.519654 10.884435 1.103877 4.160495 11.658593 11.821110 6.957166 6.062450 4.754657 3.759728 4.539187 3.335871 6.046632 6.834119 7.388048 8.553232 3.106372 2.502049 4.589095 4.738416 10.579060 11.206876 1.797082 0.000000 7.294625 7.922654 4.615438 2.828768 6.669387 5.739574 3.811464 2.915846 6.371496 8.582201 8.902930 2.205729 4.277295 9.636574 10.214452 1.105155 5.020861 10.871791 11.126716 6.492672 5.535804 4.637428 3.500570 3.748628 2.173160 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11.695986 12.060447 7.452868 7.453832 4.702439 5.136312 4.662863 4.925805 6.621187 8.717004 9.501563 10.336292 3.662968 2.157381 2.572185 3.099880 10.545068 11.926743 4.486916 3.835487 4.874260 1.783908 1.785757 0.000000 4.678896 5.282947 7.175392 10.378440 5.724294 6.461581 8.280790 9.217428 6.796357 3.398863 3.883915 11.644138 10.265309 2.177766 3.459299 12.295888 11.339242 1.094935 2.175498 5.907313 7.315389 8.063472 8.956483 8.743604 9.674040 6.638768 7.370905 7.563151 6.513991 11.606377 12.398886 10.504106 9.261933 2.532618 4.370991 13.275432 12.529807 11.743347 11.384918 11.259101 12.346192 0.000000 5.282835 4.678640 7.582831 10.982490 5.720486 6.459242 8.641979 9.868419 6.795748 3.883581 3.398494 12.313835 11.014488 3.458996 2.177475 12.749325 11.929585 2.175474 1.094939 5.853487 7.002373 8.418282 9.049270 9.664965 10.284661 7.370443 7.647061 7.242129 6.555530 12.471948 13.080447 11.483475 10.007051 4.370409 2.533061 13.786598 12.796085 12.158034 12.065561 11.619262 12.951065 2.499182 0.000000 C15H24N2O2 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 0 240.17269999999985 AuxInfo=1/0/N:16,17,9,12,13,18,19,14,15,7,8,6,10,11,5,3,4,1,2/E:(1,2)(4,5)(6,7)(8,9)(13,14)(18,19)/CRV:6.3,7.3,8.3,9.3,13.3,14.3/rA:43OONNCCCCCC3C3CCC3C3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s3s5;s3;s4s7;s5;s1;s2s10;s4;s4;s10;s11;s12;s13;s14;s15s18;s6;s6;s7;s7;s8;s8;s3;s9;s9;s9;s12;s12;s13;s13;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8064137 0.1226267 0.1143012 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= 13203 NPrTT= 66174 LenC2= 10941 LenP2D= 34007. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 7.53D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 227 227 227 227 227 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -844.406454813879 -844.505224481664 -0.098769667785 -844.745099731993 -0.239875250330 -844.755099616954 -0.009999884961 -844.785359020772 -0.030259403818 -844.786750634501 -0.001391613729 -844.786808416661 -0.000057782160 -844.786823616722 -0.000015200061 -844.786801267620 0.000022349102 -844.786801730836 -0.000000463216 -844.786801717439 0.000000013397 -844.786801846306 -0.000000128867 -844.786801852077 -0.000000005771 -844.786801852306 -0.000000000229 -844.786801852360 -0.000000000054 -844.786801852398 -0.000000000038 -844.786801852 16 8.405199572707e+02 -4.784924768327e+03 1.690742380324e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477125. IVT= 191824 IEndB= 191824 NGot= 939524096 MDV= 534872812 LenX= 534872812 LenY= 534815727 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= 28441 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523424 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411297893. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.20D-14 1.00D-09 XBig12= 2.71D+02 6.88D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 7.74D+01 2.17D+00. 129 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 2.48D-01 6.92D-02. 129 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 8.18D-05 1.01D-03. 66 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 1.03D-08 1.35D-05. 3 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 1.30D-12 8.47D-08. 2 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 5.49D-16 1.86D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 587 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 230.317 30.572 170.841 -8.843 10.270 152.637 333.049 65.390 284.294 -29.541 39.513 296.332 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3108.400S Sun May 7 06:37:58 2017 -18.80074 -18.80070 -13.98273 -13.98188 -10.02220 -9.96393 -9.96362 -9.92882 -9.91580 -9.91500 -9.91461 -9.91420 -9.91116 -9.91074 -9.90662 -9.90631 -9.89048 -9.87984 -9.87878 -1.01685 -0.93488 -0.83530 -0.82224 -0.78123 -0.71976 -0.68255 -0.68166 -0.67744 -0.65085 -0.63823 -0.60494 -0.55872 -0.55818 -0.55574 -0.54741 -0.53999 -0.50152 -0.47269 -0.45420 -0.45142 -0.43524 -0.42760 -0.42254 -0.40680 -0.39819 -0.39602 -0.39162 -0.38727 -0.37699 -0.36786 -0.36260 -0.35521 -0.34782 -0.34069 -0.33773 -0.33140 -0.32857 -0.32671 -0.32163 -0.31205 -0.30987 -0.30386 -0.30336 -0.30178 -0.30060 -0.28563 -0.28361 -0.27211 -0.21737 -0.18327 -0.17091 -0.15590 -0.03485 -0.02523 0.03497 0.05885 0.06638 0.07854 0.08485 0.08816 0.10092 0.10509 0.10693 0.11408 0.11791 0.12016 0.12445 0.13011 0.13385 0.13694 0.14452 0.14875 0.15101 0.15224 0.15554 0.16320 0.16621 0.16953 0.17321 0.17663 0.18209 0.18618 0.18987 0.19038 0.19212 0.19637 0.20233 0.20930 0.21520 0.22011 0.22375 0.22660 0.23311 0.24333 0.24889 0.25768 0.26193 0.27124 0.27344 0.27788 0.27968 0.28688 0.29172 0.30387 0.31034 0.31575 0.32434 0.33393 0.33826 0.34868 0.35249 0.35326 0.35908 0.36723 0.37397 0.37945 0.38763 0.39092 0.39355 0.40130 0.40304 0.40981 0.41450 0.41987 0.43192 0.43483 0.44109 0.45233 0.45453 0.46332 0.47571 0.48901 0.49588 0.50406 0.50966 0.52345 0.54485 0.56112 0.58585 0.60363 0.62153 0.62786 0.62952 0.64566 0.68640 0.70102 0.73166 0.77166 0.78506 0.81421 0.82446 0.83186 0.84382 0.84940 0.86647 0.89372 0.89859 0.90702 0.91128 0.92173 0.93725 0.95379 0.96558 0.97273 0.97800 1.00176 1.00845 1.01309 1.04759 1.05177 1.05572 1.06161 1.07734 1.08858 1.09334 1.09708 1.10938 1.11117 1.12130 1.12762 1.13820 1.15055 1.16138 1.17142 1.19474 1.19797 1.20386 1.23648 1.24028 1.26604 1.29376 1.31361 1.37218 1.40304 1.45189 1.51529 1.58749 1.76218 1.82919 22.27571 22.47879 22.51053 22.52177 22.55809 22.56043 22.56317 22.61142 22.62032 22.63228 22.63694 22.64888 22.65846 22.66565 22.76573 31.51362 31.54624 41.56148 41.57679 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 O O N N 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 -0.286791 -0.272466 -0.297095 -0.105725 0.231583 -0.356824 -0.359903 -0.378291 -0.694628 0.207537 0.201434 -0.321857 -0.326797 -0.357738 -0.358219 -0.672420 -0.673659 -0.216301 -0.215781 0.215779 0.228591 0.184615 0.225891 0.179675 0.223767 0.266016 0.253305 0.222015 0.237222 0.186155 0.203398 0.187092 0.205868 0.246465 0.248584 0.205644 0.226860 0.210827 0.205924 0.227447 0.207737 0.227375 0.227687 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 O O N N C C C C C C C C C C C C C C C -0.286791 -0.272466 -0.031079 -0.105725 0.231583 0.087545 0.050604 0.025151 0.017914 0.207537 0.201434 0.067695 0.066162 -0.111273 -0.109635 -0.029087 -0.032550 0.011074 0.011906 0.00000 4.47954142e-01 -3.95744809e-01 -1.73438430e-01 2.30317059e+02 3.05719685e+01 1.70841161e+02 -8.84326663e+00 1.02696618e+01 1.52636852e+02 -4.9644 -1.4096 -0.0005 0.0006 0.0008 7.9384 14.7341 19.8156 35.4663 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.4145 19.6833 35.4606 41.8955 66.7555 71.9891 85.2815 118.7217 136.6365 151.8887 168.4829 176.9860 191.0207 220.3080 234.8011 258.0899 279.7833 284.2105 301.0125 315.8543 327.2617 387.0084 413.3521 418.2021 453.3530 473.3867 480.9697 514.2526 549.4590 562.4943 596.3017 652.7530 706.8008 718.1465 732.0918 742.1954 747.5098 767.7840 791.4004 796.3333 802.9756 803.8279 836.2544 841.1330 911.1029 913.6441 929.3501 949.3583 957.5285 985.2232 1007.7965 1025.3750 1040.6479 1053.0951 1073.8150 1076.8340 1083.3867 1085.0652 1105.0490 1113.0897 1144.6127 1155.4267 1160.8161 1162.5881 1191.0767 1207.0666 1217.3765 1235.4988 1243.5594 1270.7872 1274.6012 1283.4390 1289.5447 1294.3571 1313.3794 1351.6080 1362.3398 1369.2799 1384.2236 1386.3618 1387.5647 1393.8569 1411.6739 1444.2062 1449.3851 1452.6025 1459.3745 1463.1747 1463.7560 1466.4844 1468.9834 1470.7512 1476.2889 1480.0915 1485.7909 1489.9949 1492.3924 1604.2644 1625.4010 2841.8525 2846.2712 2860.5456 2870.8689 2885.3200 2981.9450 2983.9094 3008.3590 3024.3746 3025.8595 3032.1869 3033.7795 3057.7782 3074.4273 3076.4013 3091.3343 3091.7728 3110.5872 3124.5534 3139.3131 3157.2940 3174.2917 3181.7641 3435.7911 4.6873 3.5578 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