Gaussian 09 GINC-KIMIK2066 CBGUSER 000103852 EM64L-G09RevD.01 29-Jul-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 212.15929999999992 0 1 AuxInfo=1/0/N:15,16,17,11,12,10,8,5,6,4,9,13,14,7,3,2,1/E:(1,2)/CRV:5.3,7.3,12.3,13.3,14.3,16.1/rA:41OO1CCCCC3C3CCCC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s6s7;s1s3;s7;s10;s11;s12;s1s2;s13;s13;s14;s3;s4;s4;s5;s5;s6;s6;s8;s9;s9;s10;s10;s11;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26754.inp" -scrdir="/scratch/" chk=000103852.chk nprocshared=4 mem=3GB #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 000103852 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 16 16 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 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 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 (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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 15 16 16 16 17 17 17 9 14 14 4 6 9 18 5 19 20 7 21 22 8 23 24 8 10 25 26 27 11 28 29 12 30 31 13 32 15 16 17 33 34 35 36 37 38 39 40 41 1.4155 1.3701 1.2236 1.532 1.5371 1.5271 1.0995 1.5319 1.0981 1.0965 1.5082 1.0963 1.0972 1.5007 1.0967 1.0971 1.3441 1.5001 1.0869 1.0966 1.0969 1.5258 1.0988 1.0976 1.5031 1.0952 1.0982 1.3463 1.0892 1.5025 1.5054 1.4986 1.0946 1.095 1.0947 1.095 1.0961 1.0921 1.0928 1.0929 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 4 4 4 6 6 9 3 3 3 5 5 19 4 4 4 7 7 21 3 3 3 8 8 23 5 5 8 6 6 7 1 1 1 3 3 26 7 7 7 11 11 28 10 10 10 12 12 30 11 11 13 12 12 15 1 1 2 13 13 13 33 33 34 13 13 13 36 36 37 14 14 14 39 39 40 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 14 6 9 18 9 18 18 5 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 8 10 10 7 25 25 3 26 27 26 27 27 11 28 29 28 29 29 12 30 31 30 31 31 13 32 32 15 16 16 2 17 17 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 116.0319 110.2164 111.1831 108.691 110.7787 107.7186 108.1413 111.2026 109.712 110.5388 109.3338 109.2025 106.741 113.7246 108.2726 109.186 110.1509 108.323 106.968 113.2177 109.3027 110.6538 108.4532 108.0748 106.9219 121.9356 116.1404 121.9239 123.6743 116.5923 119.7333 108.5078 109.3151 109.8289 109.8165 110.5986 108.759 111.5537 109.5467 109.7116 109.5417 110.7779 105.5287 110.9084 111.2909 110.0475 111.7034 107.5546 105.1057 127.7258 114.684 117.5823 125.0808 120.4585 114.458 125.8303 110.1219 124.0477 110.4492 111.5908 110.3865 107.7973 108.7088 107.8016 109.9759 109.7968 114.5276 108.0295 108.1558 106.1076 109.7883 109.7863 109.3959 110.6457 108.5852 108.6081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 9 9 6 6 6 9 9 9 18 18 18 4 4 4 9 9 9 18 18 18 4 4 4 6 6 6 18 18 18 3 3 3 19 19 19 20 20 20 4 4 21 21 22 22 3 3 23 23 24 24 5 5 10 10 5 5 5 8 8 8 7 7 7 28 28 28 29 29 29 10 10 30 30 31 31 11 11 32 32 12 12 12 16 16 16 12 12 12 15 15 15 1 1 1 2 2 2 1 1 1 1 1 3 3 3 3 3 3 3 3 3 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 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 9 9 9 14 14 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 3 26 27 2 17 5 19 20 5 19 20 5 19 20 8 23 24 8 23 24 8 23 24 1 26 27 1 26 27 1 26 27 7 21 22 7 21 22 7 21 22 8 10 8 10 8 10 7 25 7 25 7 25 6 25 6 25 11 28 29 11 28 29 12 30 31 12 30 31 12 30 31 13 32 13 32 13 32 15 16 15 16 33 34 35 33 34 35 36 37 38 36 37 38 39 40 41 39 40 41 179.9971 -60.2576 58.9931 0.0105 179.9729 58.9745 -62.1035 -179.5538 -177.7849 61.1371 -56.3132 -58.8627 -179.9407 62.609 -44.214 -165.2237 77.2851 -167.6902 71.3002 -46.1911 74.2213 -46.7884 -164.2796 176.6071 57.1756 -62.865 -60.475 -179.9065 60.0529 57.3559 -62.0756 177.8838 -43.2207 -165.9989 77.8779 78.0788 -44.6994 -160.8226 -165.4695 71.7523 -44.3709 13.1126 -166.9755 134.8538 -45.2343 -108.4672 71.4447 14.7117 -165.1773 136.2001 -43.6889 -108.2259 71.8851 1.5007 -178.6135 -178.406 1.4797 88.0043 -150.5379 -35.1351 -92.0839 29.374 144.7767 175.4428 -59.5455 56.5543 53.982 178.9938 -64.9064 -62.0273 62.9845 179.0842 93.831 -85.1116 -30.9478 150.1096 -145.7884 35.269 -179.9941 0.6369 -1.0781 179.553 119.2773 -0.6159 -120.4725 -61.3202 178.7866 58.93 108.7237 -132.5355 -13.3021 -70.709 48.0317 167.2652 60.6712 -61.1764 179.734 -119.3656 118.7868 -0.3028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 227 246 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 41 41 41 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= 11325 NPrTT= 56374 LenC2= 9362 LenP2D= 29714. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.47D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 227 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00099 0.00106 0.00215 0.00406 0.00449 0.00571 0.00628 0.00740 0.00788 0.01159 0.01238 0.01315 0.01482 0.01586 0.01641 0.02092 0.02885 0.02936 0.03033 0.03881 0.04110 0.04131 0.04302 0.04458 0.04629 0.04932 0.05268 0.05322 0.05376 0.05508 0.05563 0.05763 0.06032 0.06843 0.07071 0.07160 0.07304 0.07376 0.07443 0.08007 0.08081 0.08994 0.09387 0.09417 0.09480 0.09969 0.11288 0.11935 0.12858 0.12928 0.13641 0.14627 0.15865 0.15978 0.15992 0.16006 0.16009 0.16017 0.16072 0.16107 0.16183 0.16288 0.16604 0.17472 0.19507 0.21317 0.21733 0.22176 0.22652 0.22951 0.23841 0.24849 0.25100 0.25228 0.25437 0.27439 0.28075 0.28467 0.28652 0.28870 0.29757 0.30890 0.31779 0.31882 0.32120 0.32204 0.32474 0.33049 0.33748 0.33805 0.33855 0.33907 0.33917 0.33967 0.34014 0.34032 0.34046 0.34058 0.34089 0.34131 0.34173 0.34226 0.34265 0.34284 0.34352 0.34397 0.34477 0.34516 0.34744 0.34851 0.35139 0.36237 0.38609 0.50380 0.54573 0.57589 0.91043 RFO step: Lambda=-1.00185008D-08. 1 2 0.00089825 0.00000052 0.00000044 0.00000001 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 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 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 2.82560 2.64260 2.36626 2.92865 2.92696 2.89071 2.09639 2.92036 2.09598 2.09398 2.88344 2.09477 2.10011 2.86966 2.09116 2.10362 2.57436 2.87498 2.07931 2.09014 2.09191 2.95750 2.09268 2.09692 2.86216 2.08837 2.09625 2.57981 2.08346 2.87542 2.87084 2.86148 2.09501 2.08609 2.09487 2.09463 2.09443 2.08248 2.08613 2.08556 2.07744 2.02587 1.91817 1.92273 1.88649 1.95742 1.88962 1.88751 1.93452 1.90315 1.92928 1.90846 1.91802 1.86911 1.97066 1.91280 1.91623 1.91709 1.89996 1.84270 1.96218 1.91165 1.90859 1.92131 1.91342 1.84287 2.11481 2.03904 2.12934 2.17454 2.03485 2.07379 1.87868 1.88869 1.89262 1.95805 1.95509 1.88867 1.97754 1.92014 1.92346 1.89252 1.88299 1.86321 1.95743 1.91222 1.87820 1.94078 1.91328 1.85824 2.24075 1.99699 2.04532 2.10768 2.17783 1.99767 2.14676 1.92795 2.20848 1.93825 1.95145 1.93820 1.88687 1.85949 1.88606 1.93053 1.92916 1.97530 1.85879 1.88221 1.88325 1.92185 1.92331 1.91408 1.87240 1.91478 1.91704 3.12079 -1.04261 1.00230 -0.00173 3.14062 1.07023 -1.03155 -3.08186 -3.04759 1.13381 -0.91649 -0.98867 -3.09045 1.14243 -0.77276 -2.91461 1.35682 -2.91783 1.22350 -0.78825 1.28420 -0.85766 -2.86941 3.07614 1.00021 -1.12805 -1.06456 -3.14048 1.01444 1.01784 -1.05808 3.09684 -0.81108 -2.95420 1.31249 1.28754 -0.85558 -2.87207 -2.94874 1.19133 -0.82517 0.27865 -2.86464 2.41938 -0.72392 -1.85408 1.28581 0.25306 -2.88504 2.38947 -0.74864 -1.87378 1.27130 0.00520 -3.13996 -3.13460 0.00343 1.30972 -2.85190 -0.80199 -1.83359 0.28798 2.33789 3.12183 -0.99738 1.01622 0.98484 -3.13436 -1.12076 -1.02698 1.13700 -3.13258 2.02891 -1.09451 -0.11906 3.04071 -2.16909 0.99067 -3.13245 0.01302 -0.00945 3.13602 2.10776 -0.00147 -2.10963 -1.03733 3.13662 1.02847 2.08680 -2.14207 -0.02745 -1.05113 1.00319 3.11780 1.05206 -1.01008 -3.12247 -2.08874 2.13231 0.01992 -0.00004 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 -0.00059 -0.00055 -0.00055 -0.00053 -0.00048 -0.00048 0.00023 0.00023 0.00022 0.00019 0.00019 0.00018 0.00020 0.00020 0.00019 0.00027 0.00034 0.00024 0.00031 0.00023 0.00031 0.00009 0.00006 0.00002 -0.00001 -0.00023 -0.00024 -0.00023 -0.00021 -0.00022 -0.00020 -0.00080 -0.00082 -0.00080 -0.00082 -0.00084 -0.00082 0.00034 0.00036 0.00032 0.00034 0.00035 0.00031 -0.00011 0.00000 0.00004 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00005 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00003 -0.00002 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00002 -0.00003 0.00003 0.00001 -0.00005 -0.00001 0.00002 0.00001 0.00003 0.00000 0.00002 -0.00002 0.00005 -0.00004 0.00004 -0.00005 -0.00002 0.00005 -0.00003 0.00004 -0.00002 -0.00002 0.00003 0.00001 0.00003 -0.00001 -0.00003 -0.00004 0.00011 -0.00004 -0.00004 0.00001 -0.00003 -0.00001 0.00001 0.00003 0.00001 -0.00007 0.00001 0.00001 -0.00008 0.00006 0.00002 -0.00003 0.00003 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00005 -0.00001 0.00002 0.00001 -0.00006 -0.00001 0.00005 -0.00018 -0.00016 -0.00018 0.00005 0.00010 0.00002 0.00004 0.00004 0.00002 0.00005 0.00004 0.00001 0.00004 0.00004 0.00020 0.00026 0.00030 0.00022 0.00028 0.00032 0.00019 0.00025 0.00029 0.00008 0.00004 0.00012 0.00009 0.00005 0.00013 0.00011 0.00007 0.00015 -0.00016 -0.00013 -0.00014 -0.00017 -0.00014 -0.00015 -0.00016 -0.00013 -0.00014 0.00011 0.00011 0.00007 0.00007 0.00009 0.00009 -0.00026 -0.00032 -0.00031 -0.00037 -0.00037 -0.00042 0.00011 0.00016 0.00011 0.00016 -0.00108 -0.00102 -0.00108 -0.00108 -0.00102 -0.00108 -0.00011 -0.00016 -0.00013 -0.00014 -0.00019 -0.00016 -0.00011 -0.00017 -0.00013 0.00003 0.00003 0.00003 0.00003 0.00005 0.00005 0.00006 0.00004 0.00006 0.00004 -0.00095 -0.00095 -0.00098 -0.00093 -0.00093 -0.00096 -0.00171 -0.00174 -0.00168 -0.00173 -0.00176 -0.00171 0.00049 0.00056 0.00048 0.00055 0.00062 0.00054 2.82549 2.64260 2.36630 2.92865 2.92695 2.89072 2.09640 2.92035 2.09598 2.09398 2.88345 2.09477 2.10011 2.86964 2.09117 2.10362 2.57437 2.87499 2.07931 2.09015 2.09192 2.95749 2.09268 2.09693 2.86217 2.08836 2.09625 2.57982 2.08344 2.87544 2.87083 2.86143 2.09502 2.08608 2.09488 2.09464 2.09440 2.08247 2.08615 2.08557 2.07742 2.02587 1.91818 1.92270 1.88647 1.95743 1.88962 1.88753 1.93451 1.90316 1.92926 1.90843 1.91804 1.86911 1.97061 1.91279 1.91625 1.91709 1.89999 1.84271 1.96220 1.91163 1.90864 1.92127 1.91346 1.84282 2.11479 2.03910 2.12930 2.17457 2.03483 2.07377 1.87872 1.88871 1.89265 1.95804 1.95506 1.88863 1.97765 1.92010 1.92342 1.89253 1.88296 1.86320 1.95745 1.91225 1.87821 1.94071 1.91329 1.85825 2.24067 1.99705 2.04534 2.10765 2.17786 1.99767 2.14674 1.92797 2.20848 1.93825 1.95145 1.93821 1.88687 1.85946 1.88607 1.93052 1.92914 1.97529 1.85878 1.88219 1.88331 1.92184 1.92333 1.91409 1.87234 1.91477 1.91709 3.12061 -1.04278 1.00212 -0.00169 3.14072 1.07024 -1.03151 -3.08182 -3.04757 1.13386 -0.91645 -0.98866 -3.09040 1.14247 -0.77256 -2.91435 1.35713 -2.91761 1.22378 -0.78792 1.28438 -0.85741 -2.86912 3.07621 1.00026 -1.12793 -1.06447 -3.14043 1.01457 1.01795 -1.05801 3.09699 -0.81124 -2.95433 1.31236 1.28737 -0.85571 -2.87222 -2.94890 1.19120 -0.82530 0.27876 -2.86453 2.41944 -0.72385 -1.85399 1.28590 0.25279 -2.88536 2.38915 -0.74900 -1.87415 1.27088 0.00531 -3.13979 -3.13450 0.00359 1.30864 -2.85292 -0.80307 -1.83467 0.28696 2.33681 3.12172 -0.99754 1.01609 0.98470 -3.13455 -1.12092 -1.02709 1.13684 -3.13272 2.02894 -1.09448 -0.11902 3.04074 -2.16904 0.99073 -3.13238 0.01306 -0.00939 3.13606 2.10681 -0.00243 -2.11061 -1.03826 3.13569 1.02751 2.08509 -2.14380 -0.02914 -1.05286 1.00143 3.11609 1.05255 -1.00951 -3.12199 -2.08819 2.13293 0.02046 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000004 0.005804 0.000898 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.701682e-08 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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 15 16 16 16 17 17 17 9 14 14 4 6 9 18 5 19 20 7 21 22 8 23 24 8 10 25 26 27 11 28 29 12 30 31 13 32 15 16 17 33 34 35 36 37 38 39 40 41 1.4952 1.3984 1.2522 1.5498 1.5489 1.5297 1.1094 1.5454 1.1091 1.1081 1.5259 1.1085 1.1113 1.5186 1.1066 1.1132 1.3623 1.5214 1.1003 1.1061 1.107 1.565 1.1074 1.1096 1.5146 1.1051 1.1093 1.3652 1.1025 1.5216 1.5192 1.5142 1.1086 1.1039 1.1086 1.1084 1.1083 1.102 1.1039 1.1036 1.0993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 4 4 4 6 6 9 3 3 3 5 5 19 4 4 4 7 7 21 3 3 3 8 8 23 5 5 8 6 6 7 1 1 1 3 3 26 7 7 7 11 11 28 10 10 10 12 12 30 11 11 13 12 12 15 1 1 2 13 13 13 33 33 34 13 13 13 36 36 37 14 14 14 39 39 40 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 14 6 9 18 9 18 18 5 19 20 19 20 20 7 21 22 21 22 22 8 23 24 23 24 24 8 10 10 7 25 25 3 26 27 26 27 27 11 28 29 28 29 29 12 30 31 30 31 31 13 32 32 15 16 16 2 17 17 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 116.0735 109.9028 110.1645 108.0882 112.1518 108.2673 108.1463 110.8395 109.0424 110.5396 109.3468 109.8942 107.0919 112.9102 109.5954 109.7921 109.8409 108.8596 105.5791 112.4247 109.5296 109.3539 110.0829 109.6307 105.5887 121.1695 116.8285 122.0019 124.5918 116.5884 118.8195 107.6406 108.2141 108.4389 112.1879 112.0185 108.213 113.3048 110.0158 110.2063 108.4336 107.8876 106.7541 112.1527 109.5621 107.6131 111.1985 109.6226 106.4693 128.3854 114.419 117.188 120.7612 124.7807 114.4578 123.0001 110.4633 126.5366 111.0536 111.8098 111.0508 108.1098 106.5408 108.0632 110.6111 110.5326 113.1762 106.5007 107.8424 107.9025 110.1141 110.1977 109.6687 107.2807 109.7089 109.8384 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 14 9 9 6 6 6 9 9 9 18 18 18 4 4 4 9 9 9 18 18 18 4 4 4 6 6 6 18 18 18 3 3 3 19 19 19 20 20 20 4 4 21 21 22 22 3 3 23 23 24 24 5 5 10 10 5 5 5 8 8 8 7 7 7 28 28 28 29 29 29 10 10 30 30 31 31 11 11 32 32 12 12 12 16 16 16 12 12 12 15 15 15 1 1 1 2 2 1 1 1 1 1 3 3 3 3 3 3 3 3 3 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 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 9 9 9 14 14 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 3 26 27 2 17 5 19 20 5 19 20 5 19 20 8 23 24 8 23 24 8 23 24 1 26 27 1 26 27 1 26 27 7 21 22 7 21 22 7 21 22 8 10 8 10 8 10 7 25 7 25 7 25 6 25 6 25 11 28 29 11 28 29 12 30 31 12 30 31 12 30 31 13 32 13 32 13 32 15 16 15 16 33 34 35 33 34 35 36 37 38 36 37 38 39 40 41 39 40 178.808 -59.7374 57.4275 -0.0993 179.9444 61.3194 -59.1036 -176.5776 -174.6142 64.9628 -52.5113 -56.6465 -177.0695 65.4564 -44.2759 -166.995 77.7403 -167.1794 70.1015 -45.1633 73.579 -49.1401 -164.4048 176.2496 57.308 -64.6323 -60.9948 -179.9363 58.1234 58.3178 -60.6238 177.4359 -46.4715 -169.263 75.2004 73.7704 -49.021 -164.5577 -168.9506 68.258 -47.2786 15.9655 -164.1319 138.62 -41.4774 -106.2312 73.6714 14.4992 -165.3007 136.9063 -42.8937 -107.3598 72.8402 0.298 -179.9062 -179.5995 0.1963 75.0411 -163.4017 -45.9505 -105.0572 16.5 133.9512 178.8675 -57.1455 58.2253 56.4272 -179.5858 -64.2149 -58.8416 65.1454 -179.4837 116.2481 -62.7109 -6.8214 174.2196 -124.2798 56.7613 -179.4759 0.7462 -0.5416 179.6806 120.7657 -0.0843 -120.8728 -59.4348 179.7152 58.9267 119.5651 -122.7314 -1.5729 -60.2252 57.4783 178.6368 60.2784 -57.8731 -178.9043 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= 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 212.15929999999992 AuxInfo=1/0/N:15,16,17,11,12,10,8,5,6,4,9,13,14,7,3,2,1/E:(1,2)/CRV:5.3,7.3,12.3,13.3,14.3,16.1/rA:41OO1CCCCC3C3CCCC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s6s7;s1s3;s7;s10;s11;s12;s1s2;s13;s13;s14;s3;s4;s4;s5;s5;s6;s6;s8;s9;s9;s10;s10;s11;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.310250 0.000000 2.389209 4.222395 0.000000 3.751272 5.157571 1.532017 0.000000 4.915439 6.589709 2.528112 1.531891 0.000000 2.885336 4.883564 1.537083 2.517381 2.974308 0.000000 5.102890 7.034723 2.885022 2.545686 1.508205 2.509062 0.000000 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4.294766 4.968643 8.602931 2.886318 2.211381 1.102519 2.110611 10.675807 2.667292 3.528334 11.460706 7.379535 6.597868 7.424579 5.056211 5.710467 7.052676 6.750683 4.657947 9.237652 8.714453 2.644055 3.205213 3.121607 2.537489 0.000000 11.936669 13.767802 9.582579 8.693473 7.225890 9.255056 6.763316 7.813331 11.029426 5.319885 4.621922 3.246971 2.180909 13.289481 1.108632 2.832714 14.176244 9.600308 8.821336 9.198351 6.660302 7.281634 9.923538 9.686357 7.753851 11.414369 11.252978 5.448453 4.920029 4.848907 5.381255 3.443836 0.000000 11.555579 13.432854 9.311420 8.586740 7.193333 8.708083 6.402794 7.218375 10.751227 4.921194 4.145883 2.634147 2.186784 12.897902 1.103909 3.514897 13.704484 9.430914 8.605179 9.276036 6.755329 7.435879 9.312033 9.032317 6.941275 11.295342 10.887152 4.770728 4.857136 4.704990 4.614998 2.313878 1.791230 0.000000 12.252178 13.943454 9.907791 8.943822 7.612518 9.473653 7.106498 8.066333 11.272349 5.741785 4.626501 3.247485 2.180818 13.553163 1.108559 2.828790 14.506966 10.119439 8.849216 9.509941 6.937521 7.910969 10.224254 9.707379 7.965020 11.717968 11.322677 5.889056 5.653041 4.811127 5.092307 3.449555 1.777005 1.790643 0.000000 11.036357 12.462032 8.622796 7.380602 6.196879 8.537021 6.192553 7.347784 9.848419 5.183250 3.925153 3.272247 2.173034 12.259273 2.831239 1.108431 13.398075 8.911681 7.226643 7.732672 5.270909 6.532953 9.461630 8.731826 7.601504 10.113270 9.856659 5.807688 5.048987 3.468599 4.510761 4.163241 3.203792 3.838883 2.651937 0.000000 10.727621 12.308434 8.288718 7.116187 5.754923 8.334478 5.833574 7.107516 9.611869 4.744638 3.949647 3.288038 2.171958 12.010276 2.809067 1.108322 13.082293 8.358259 7.233178 7.386339 4.938940 5.792832 9.176181 8.749190 7.415870 9.801948 9.818946 5.389869 4.242976 3.553381 4.864166 4.171236 2.631862 3.825075 3.163168 1.776190 0.000000 9.365962 10.817150 6.934802 5.674850 4.460723 6.984536 4.628649 5.872387 8.172776 3.808743 2.772449 2.733929 2.200013 10.597240 3.524407 1.101999 11.742108 7.181150 5.631238 5.999016 3.524814 4.766314 7.922716 7.269206 6.288673 8.398299 8.262048 4.645837 3.621157 2.038283 3.556240 3.824715 3.842997 4.369450 3.851270 1.786492 1.787085 0.000000 2.668689 3.175763 4.925158 6.382352 7.425163 4.811997 7.289486 6.202180 4.084635 8.661397 9.671718 11.019336 12.211671 2.158994 13.486081 12.540330 1.103933 5.037579 6.596350 6.749257 8.398994 7.666794 4.071413 4.782059 6.481660 4.655516 4.295366 8.671553 9.207481 9.853676 9.343780 11.101938 13.977659 13.376260 14.257494 13.316990 13.059638 11.718746 0.000000 2.651459 3.188767 4.914614 6.346720 7.361576 5.245710 7.465512 6.589906 4.072022 8.851841 9.997252 11.339598 12.441005 2.159828 13.733565 12.653796 1.103632 4.699774 6.805136 6.483705 8.369563 7.360372 4.553894 5.517487 7.035377 4.287272 4.640195 8.960013 9.199648 10.090664 9.858712 11.506438 14.099347 13.700652 14.563140 13.497927 13.038582 11.805604 1.777778 0.000000 3.336455 2.629944 5.776922 7.094593 8.318346 6.062736 8.468024 7.532641 4.595225 9.919267 10.891592 12.302096 13.419566 2.149881 14.763138 13.585709 1.099332 5.859535 7.312101 7.201639 9.234976 8.490973 5.498338 6.013513 7.976650 4.785454 4.781600 10.069263 10.387704 10.926830 10.614288 12.496724 15.218730 14.748527 15.514258 14.340860 14.064055 12.686541 1.801595 1.802781 0.000000 1.8642531 0.1138689 0.1097016 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= 204 205 205 205 205 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 11325 NPrTT= 56374 LenC2= 9258 LenP2D= 29265. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.48D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 201 202 202 203 203 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -734.966206517309 -735.032108016116 -0.065901498806 -735.290188427309 -0.258080411193 -734.199167139108 1.091021288201 -735.302776856962 -1.103609717855 -735.422973032184 -0.120196175222 -735.424701600164 -0.001728567980 -735.424979342408 -0.000277742244 -735.425015567519 -0.000036225111 -735.425023751417 -0.000008183898 -735.425104258877 -0.000080507460 -735.425104325851 -0.000000066973 -735.425104373349 -0.000000047498 -735.425104444267 -0.000000070918 -735.425104451848 -0.000000007582 -735.425104452672 -0.000000000824 -735.425104452705 -0.000000000033 -735.425104453 17 7.326535703435e+02 -4.026431778726e+03 1.401219505015e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339696. IVT= 163820 IEndB= 163820 NGot= 402653184 MDV= 117565109 LenX= 117565109 LenY= 117517144 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.15758871e-01 2.68744648e-01 -4.46009364e-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 8 8 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 0.007786312 0.023151109 -0.011947213 0.006328235 -0.036797335 0.023671690 0.001544186 0.003930846 0.004555089 0.000949625 -0.000559966 -0.000197526 0.004713264 -0.000319048 0.001474933 -0.000889537 0.002997764 -0.002821231 -0.002892846 -0.006185533 -0.004914383 0.006447719 0.002093363 0.000986390 -0.029315023 -0.023698005 0.003475883 0.008124520 0.005491002 -0.005954696 -0.011659666 0.001043098 0.007712532 -0.001444501 0.011889831 0.005563265 0.002951628 -0.013633879 -0.002693636 0.012098625 0.031635962 -0.016594681 0.005016743 0.008064023 0.002236529 -0.002378845 -0.003540869 -0.004240808 0.007258502 0.001118285 0.000856465 0.000119107 -0.000295044 -0.006444746 0.000383830 0.000328791 0.007162594 0.003007884 -0.006814636 -0.002088263 -0.007445500 -0.004314091 0.001142802 -0.002157197 -0.003229300 -0.008150313 0.005743387 0.004505753 -0.000419111 0.005847635 -0.000095090 0.008969875 -0.003279122 0.008345434 -0.000064171 0.002958292 -0.007812745 0.000171753 0.000269364 -0.002571124 0.007102965 -0.002343056 0.005614298 0.000004000 -0.005312191 -0.005259028 -0.002947185 0.000546187 -0.007381963 -0.000070270 0.005739366 0.003949632 0.001967833 -0.001384786 0.008799277 0.000705498 -0.004777979 -0.002654860 -0.006725947 -0.000938289 0.006358139 0.001280004 -0.006813189 -0.004559111 0.002922103 -0.004339585 -0.006793074 0.004500946 -0.005622810 -0.003973994 -0.005211092 0.006575494 0.000131581 0.002060439 -0.003173698 0.007453767 -0.001985964 -0.002156145 0.004670489 -0.006495153 0.003914059 -0.001083751 0.001442805 0.036797335 0.008150791 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -735.439562683250 -735.439571427081 -0.000008743831 -735.439571326995 0.000000100086 -735.439571445917 -0.000000118922 -735.439571451163 -0.000000005246 -735.439571451841 -0.000000000678 -735.439571451959 -0.000000000118 -735.439571451984 -0.000000000025 -735.439571452 8 7.315742311692e+02 -3.982948180642e+03 1.380199487305e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339696. IVT= 163820 IEndB= 163820 NGot= 402653184 MDV= 117565109 LenX= 117565109 LenY= 117517144 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= 23871 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.800124 -18.756607 -10.026618 -9.949055 -9.906588 -9.905867 -9.903875 -9.897864 -9.896669 -9.896048 -9.891813 -9.891648 -9.890885 -9.886780 -9.886174 -9.886122 -9.884035 -1.001965 -0.924808 -0.763813 -0.734059 -0.715954 -0.690535 -0.667923 -0.667383 -0.625117 -0.619337 -0.588843 -0.559983 -0.541014 -0.516090 -0.503063 -0.462995 -0.455984 -0.437571 -0.425120 -0.420857 -0.413342 -0.401240 -0.393199 -0.388124 -0.380349 -0.378778 -0.377788 -0.370000 -0.359877 -0.348344 -0.340391 -0.336905 -0.334967 -0.331863 -0.324637 -0.317935 -0.314296 -0.311805 -0.300450 -0.293315 -0.284259 -0.279219 -0.271947 -0.262228 -0.252078 -0.222903 -0.202256 -0.191459 -0.041753 -0.009717 0.000439 0.051978 0.077244 0.082042 0.091420 0.104802 0.106543 0.112231 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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 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 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 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 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13242 0.85928 0.95208 0.89499 1.00086 1.17827 1.23403 0.17022 0.39407 0.44585 1.13254 0.85916 0.97689 0.85803 1.28103 1.07290 1.02054 0.43154 0.28099 0.33645 1.17430 0.81411 0.72326 0.55909 0.85315 0.86380 0.90879 -0.00400 0.01226 0.14423 1.17429 0.81422 0.72010 0.64637 0.85954 0.88975 0.90838 0.08049 0.17599 0.19875 1.17426 0.81414 0.72154 0.66234 0.88277 0.88240 0.90812 0.14265 0.14423 0.20395 1.17426 0.81420 0.72328 0.65218 0.88266 0.88701 0.90475 0.10107 0.12924 0.18295 1.17445 0.81401 0.75230 0.38317 0.89703 0.88430 0.77352 -0.14184 -0.18444 0.16157 1.17441 0.81406 0.74226 0.58219 0.88638 0.91867 0.78748 0.09553 0.16831 0.25923 1.17445 0.81407 0.74672 0.64859 0.80707 0.82457 0.94363 0.05986 0.11971 0.20733 1.17430 0.81414 0.72266 0.70173 0.86402 0.91697 0.88227 0.09151 0.22970 0.17705 1.17429 0.81417 0.72577 0.64354 0.86481 0.91717 0.88105 0.09272 0.18232 0.15626 1.17444 0.81407 0.74917 0.50060 0.89024 0.91303 0.78061 0.05236 0.15984 0.26058 1.17449 0.81410 0.75631 0.37835 0.89665 0.88160 0.76093 -0.06227 -0.17730 0.20714 1.17469 0.81405 0.81348 0.21884 0.80888 0.85649 0.75834 0.06336 0.07002 0.12992 1.17423 0.81432 0.72576 0.72376 0.88626 0.91712 0.91506 0.17084 0.23450 0.22231 1.17422 0.81430 0.72368 0.72767 0.92883 0.87803 0.91671 0.24790 0.16204 0.21891 1.17417 0.81432 0.72677 0.71521 0.91757 0.89586 0.93129 0.19392 0.17832 0.20789 0.51443 0.25396 0.51271 0.27738 0.51435 0.28252 0.51359 0.27273 0.51088 0.27201 0.51132 0.25564 0.50965 0.28976 0.51611 0.27168 0.51355 0.25100 0.51198 0.26100 0.51407 0.27126 0.51163 0.27951 0.51691 0.28329 0.51104 0.27348 0.51649 0.27042 0.50791 0.27703 0.51166 0.26049 0.50772 0.27708 0.50744 0.27212 0.50779 0.27351 0.51326 0.26099 0.50332 0.25049 0.50342 0.24953 0.50561 0.24942 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 O O 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 -0.262066 -0.250074 -0.049012 -0.467882 -0.536398 -0.451609 0.485922 -0.428510 -0.345989 -0.574355 -0.452100 -0.294951 0.370012 0.291934 -0.784158 -0.792310 -0.755321 0.231601 0.209914 0.203132 0.213689 0.217112 0.233032 0.200588 0.212210 0.235458 0.227017 0.214673 0.208858 0.199795 0.215488 0.213087 0.215057 0.227850 0.215210 0.220443 0.218702 0.225748 0.246190 0.247041 0.244973 0.00000 -7.12529071e-01 3.03985081e-01 -4.46447921e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8111 0.7727 -1.1348 2.2726 -109.3648 -101.8105 -106.5316 13.5664 -6.6029 2.8302 -3.4625 4.0918 -0.6293 13.5664 -6.6029 2.8302 -60.7872 11.6693 0.7017 2.1922 77.5342 -60.5589 14.6070 -1.3582 0.3314 11.6159 -11634.7644 -739.5541 -265.1429 580.3455 -336.5685 -93.3699 21.3509 6.8241 17.1381 -2070.5091 -2053.0485 -175.8906 69.1556 -14.4350 -8.4481 0 -735.4395715 4.746E-9 9.188E-6 -2.5743116,3.042169,-0.4678574,10.0862933,-4.9090721,2.1042094 C01 [X(C15H24O2)] -0.7125291 0.3039851 -0.4464479 @ -0.000040044 -0.000030783 0.000005836 -0.000003787 -0.000003149 0.000008881 0.000012922 0.000004023 0.000002203 -0.000011107 -0.000003811 0.000002169 0.000005814 -0.000002430 0.000011434 -0.000007834 -0.000001155 0.000000879 -0.000009966 -0.000009150 -0.000009086 0.000013141 0.000006156 -0.000009791 0.000025974 0.000034964 -0.000011815 0.000013988 0.000004464 -0.000003170 -0.000017618 -0.000010637 0.000003300 0.000007694 0.000026644 0.000001747 0.000008966 -0.000024630 -0.000001733 0.000027361 0.000013286 -0.000002324 -0.000001389 0.000005984 -0.000009499 0.000000855 0.000010106 -0.000001103 -0.000005470 -0.000025200 0.000008526 -0.000002127 -0.000003408 0.000001332 -0.000001373 0.000002723 0.000002262 0.000000746 0.000000229 0.000005597 0.000002259 -0.000000841 0.000002911 -0.000002282 -0.000001599 0.000001323 -0.000000630 0.000000986 -0.000000374 0.000002548 -0.000000704 -0.000001344 -0.000002217 -0.000001310 -0.000004133 -0.000001945 -0.000004925 0.000004749 -0.000001726 -0.000002433 0.000003979 0.000001398 -0.000000143 0.000003946 0.000000944 0.000000924 -0.000002808 -0.000003502 0.000003181 0.000000071 0.000002101 0.000003871 -0.000004249 -0.000003679 -0.000004905 -0.000004573 -0.000001665 0.000002631 -0.000003771 0.000000308 0.000001691 -0.000005429 -0.000000400 0.000000738 -0.000002292 0.000000459 0.000002463 0.000003180 -0.000004478 -0.000000261 0.000005044 -0.000001815 0.000001817 -0.000001020 0.000001731 0.000002781 -0.000001262 -0.000002532 0.000001925 0.000000126 -0.000001625 -0.000000115 0.000000281 212.15929999999992 AuxInfo=1/0/N:15,16,17,11,12,10,8,5,6,4,9,13,14,7,3,2,1/E:(1,2)/CRV:5.3,7.3,12.3,13.3,14.3,16.1/rA:41OO1CCCCC3C3CCCC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s6s7;s1s3;s7;s10;s11;s12;s1s2;s13;s13;s14;s3;s4;s4;s5;s5;s6;s6;s8;s9;s9;s10;s10;s11;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000103852 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C15H24O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 212.15929999999992 0 1 AuxInfo=1/0/N:15,16,17,11,12,10,8,5,6,4,9,13,14,7,3,2,1/E:(1,2)/CRV:5.3,7.3,12.3,13.3,14.3,16.1/rA:41OO1CCCCC3C3CCCC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s6s7;s1s3;s7;s10;s11;s12;s1s2;s13;s13;s14;s3;s4;s4;s5;s5;s6;s6;s8;s9;s9;s10;s10;s11;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27356.inp" -scrdir="/scratch/" chk=000103852-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 000103852 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 16 16 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 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 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 (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| 0.000128 0.000032 0.090772 0.027087 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.354874e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1135.7348714509 218 504 218 65 65 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 41 41 41 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 0 212.15929999999992 AuxInfo=1/0/N:15,16,17,11,12,10,8,5,6,4,9,13,14,7,3,2,1/E:(1,2)/CRV:5.3,7.3,12.3,13.3,14.3,16.1/rA:41OO1CCCCC3C3CCCC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s6s7;s1s3;s7;s10;s11;s12;s1s2;s13;s13;s14;s3;s4;s4;s5;s5;s6;s6;s8;s9;s9;s10;s10;s11;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.330416 0.000000 2.441728 4.251112 0.000000 3.823546 5.193462 1.549777 0.000000 4.984863 6.633720 2.548352 1.545390 0.000000 2.948684 4.927673 1.548879 2.536761 3.014672 0.000000 5.191992 7.101830 2.917052 2.559758 1.525851 2.551626 0.000000 4.408723 6.418314 2.549417 2.866662 2.517095 1.518559 1.362292 0.000000 1.495245 2.753210 1.529700 2.525119 3.895875 2.554559 4.394116 3.895246 0.000000 6.676146 8.621489 4.429026 3.937803 2.595803 3.954474 1.521374 2.523314 5.914626 0.000000 7.638853 9.362928 5.335990 4.528855 3.303621 4.866412 2.578350 3.529472 6.698426 1.565040 0.000000 9.064349 10.853732 6.775242 5.992680 4.667111 6.250186 3.916165 4.821997 8.176778 2.555579 1.514592 0.000000 10.131687 11.850209 7.764560 6.812079 5.444477 7.414381 4.980049 6.030109 9.149969 3.651720 2.593367 1.365177 0.000000 1.398403 1.252171 3.739899 4.972188 6.262719 4.240755 6.542839 5.738964 2.455472 8.039028 8.933625 10.382621 11.444043 0.000000 11.501156 13.290562 9.167790 8.287132 6.885408 8.729532 6.314332 7.284828 10.585016 4.881976 3.966619 2.510751 1.521608 12.833255 0.000000 10.259960 11.801175 7.829587 6.651680 5.355715 7.758211 5.320137 6.526812 9.126997 4.250170 3.172874 2.556899 1.519180 11.524955 2.556817 0.000000 2.393534 2.473542 4.820027 6.213261 7.355830 5.054643 7.442275 6.497570 3.782777 8.874615 9.894132 11.283314 12.409440 1.514227 13.733771 12.615313 0.000000 2.642915 4.639561 1.109365 2.167970 2.737944 2.169540 3.128257 2.893821 2.151212 4.523606 5.659936 7.000128 7.949480 3.973059 9.298008 8.029375 4.858111 0.000000 4.170416 5.248811 2.180290 1.109143 2.180392 2.756905 2.921060 3.106492 2.799187 4.212879 4.468641 5.972144 6.802885 5.183419 8.299465 6.628456 6.497218 3.083765 0.000000 4.091014 5.135401 2.198794 1.108086 2.186666 3.506427 3.502601 3.931247 2.721303 4.767905 5.310842 6.720727 7.389715 5.082509 8.876308 7.027800 6.401489 2.547889 1.783392 0.000000 5.920453 7.371922 3.500575 2.183131 1.108504 3.940336 2.169140 3.326742 4.700081 2.740556 2.933360 4.237231 4.817868 7.133359 6.309536 4.504948 8.311128 3.790916 2.443721 2.575570 0.000000 5.213910 6.939609 2.921202 2.187775 1.111329 3.600623 2.158601 3.139900 4.254386 2.959735 3.908436 5.081594 5.740203 6.502886 7.104587 5.600697 7.514409 2.675230 3.088430 2.446435 1.767920 0.000000 2.685511 4.854399 2.183922 3.486769 3.924579 1.106592 3.343561 2.164397 2.883952 4.619992 5.688634 6.977894 8.189393 3.941324 9.426707 8.640439 4.444639 2.428400 3.811280 4.346412 4.924505 4.314977 0.000000 3.147486 4.740335 2.186552 2.925138 3.623783 1.113186 3.188410 2.163569 2.689786 4.517170 5.135095 6.548291 7.728208 4.216634 9.057998 8.061993 5.103507 3.078447 2.712742 3.885823 4.361852 4.404160 1.767992 0.000000 5.072879 7.123687 3.537412 3.959003 3.513782 2.238852 2.124077 1.100323 4.778073 2.718589 3.677604 4.756935 6.064798 6.357341 7.171749 6.797538 6.937202 3.817195 4.103563 5.030488 4.222866 4.078777 2.503381 2.673399 0.000000 2.119666 2.711655 2.200281 2.777463 4.188743 3.528926 4.995494 4.731229 1.106055 6.484284 7.246794 8.716186 9.578575 2.716872 11.039803 9.398386 4.105812 2.521581 3.165794 2.509261 4.896648 4.376622 3.880762 3.738881 5.692366 0.000000 2.123267 2.682223 2.198889 2.834702 4.283490 2.819706 4.711732 4.155285 1.106992 6.207667 6.774243 8.280740 9.265380 2.704061 10.717974 9.232044 4.100867 3.093734 2.656621 3.114258 4.930647 4.863720 3.282963 2.496988 4.974486 1.792808 0.000000 6.956659 9.019898 4.922317 4.724951 3.515021 4.155426 2.166619 2.643659 6.398706 1.107399 2.184429 2.761049 3.991690 8.323336 4.979072 4.899469 9.003214 4.966527 4.991124 5.633663 3.809374 3.821725 4.610981 4.717260 2.385569 7.080664 6.698545 0.000000 7.125711 9.095687 4.844889 4.278413 2.773426 4.637633 2.170734 3.314807 6.356464 1.109642 2.178868 2.772271 3.550872 8.505468 4.709766 4.001493 9.333916 4.726001 4.744771 4.919410 2.845557 2.732686 5.247544 5.340841 3.604716 6.784579 6.784086 1.779351 0.000000 7.631960 9.184202 5.248004 4.164944 2.991608 5.068720 2.809646 3.931354 6.526677 2.197462 1.105116 2.173882 2.765017 8.881797 4.274936 2.767007 9.967630 5.617803 4.051336 4.783618 2.286868 3.623643 6.008973 5.302758 4.338766 6.938694 6.572606 3.098112 2.540627 0.000000 7.463022 9.102280 5.307365 4.613500 3.676298 4.619613 2.788775 3.369240 6.558738 2.174971 1.109287 2.157071 3.312945 8.697961 4.570647 3.958887 9.647247 5.805476 4.334423 5.507030 3.403961 4.485281 5.447886 4.667763 3.378860 7.219288 6.479411 2.514278 3.080636 1.773946 0.000000 9.348350 11.237698 7.183520 6.603470 5.309025 6.454892 4.294765 4.968643 8.602931 2.886318 2.211381 1.102519 2.110611 10.675807 2.667292 3.528334 11.460706 7.379535 6.597867 7.424579 5.056211 5.710467 7.052675 6.750683 4.657947 9.237651 8.714453 2.644055 3.205212 3.121608 2.537489 0.000000 11.936669 13.767802 9.582579 8.693472 7.225891 9.255057 6.763316 7.813331 11.029426 5.319886 4.621922 3.246972 2.180909 13.289481 1.108632 2.832714 14.176245 9.600308 8.821336 9.198351 6.660302 7.281634 9.923538 9.686358 7.753851 11.414369 11.252978 5.448454 4.920029 4.848908 5.381256 3.443836 0.000000 11.555579 13.432854 9.311421 8.586740 7.193334 8.708083 6.402794 7.218376 10.751227 4.921195 4.145884 2.634147 2.186784 12.897902 1.103908 3.514897 13.704484 9.430914 8.605179 9.276037 6.755329 7.435879 9.312033 9.032317 6.941275 11.295342 10.887152 4.770728 4.857136 4.704990 4.614999 2.313878 1.791230 0.000000 12.252178 13.943454 9.907791 8.943821 7.612518 9.473653 7.106498 8.066333 11.272350 5.741785 4.626501 3.247485 2.180818 13.553163 1.108559 2.828790 14.506966 10.119439 8.849216 9.509941 6.937521 7.910969 10.224254 9.707379 7.965020 11.717968 11.322677 5.889056 5.653041 4.811128 5.092308 3.449556 1.777005 1.790642 0.000000 11.036357 12.462033 8.622797 7.380602 6.196879 8.537021 6.192553 7.347784 9.848419 5.183250 3.925153 3.272247 2.173034 12.259273 2.831240 1.108431 13.398075 8.911682 7.226643 7.732673 5.270909 6.532953 9.461630 8.731826 7.601504 10.113271 9.856658 5.807688 5.048987 3.468599 4.510762 4.163242 3.203792 3.838883 2.651938 0.000000 10.727620 12.308434 8.288718 7.116186 5.754923 8.334478 5.833574 7.107516 9.611869 4.744638 3.949647 3.288038 2.171958 12.010276 2.809067 1.108323 13.082293 8.358259 7.233177 7.386339 4.938939 5.792832 9.176180 8.749190 7.415870 9.801948 9.818945 5.389869 4.242975 3.553381 4.864166 4.171236 2.631862 3.825075 3.163169 1.776191 0.000000 9.365961 10.817149 6.934801 5.674849 4.460723 6.984536 4.628648 5.872387 8.172776 3.808743 2.772449 2.733929 2.200014 10.597239 3.524408 1.102000 11.742107 7.181149 5.631237 5.999015 3.524813 4.766313 7.922715 7.269206 6.288673 8.398298 8.262048 4.645836 3.621156 2.038282 3.556241 3.824715 3.842997 4.369451 3.851271 1.786493 1.787085 0.000000 2.668689 3.175763 4.925158 6.382352 7.425163 4.811997 7.289486 6.202180 4.084635 8.661396 9.671718 11.019335 12.211671 2.158993 13.486081 12.540330 1.103933 5.037579 6.596349 6.749257 8.398993 7.666794 4.071413 4.782059 6.481660 4.655515 4.295367 8.671552 9.207480 9.853676 9.343779 11.101938 13.977659 13.376260 14.257493 13.316990 13.059637 11.718746 0.000000 2.651459 3.188766 4.914614 6.346720 7.361576 5.245710 7.465513 6.589906 4.072021 8.851841 9.997251 11.339599 12.441006 2.159827 13.733565 12.653797 1.103632 4.699774 6.805136 6.483705 8.369563 7.360373 4.553894 5.517487 7.035377 4.287271 4.640195 8.960013 9.199649 10.090664 9.858713 11.506438 14.099348 13.700652 14.563140 13.497928 13.038582 11.805603 1.777779 0.000000 3.336455 2.629943 5.776922 7.094594 8.318346 6.062737 8.468024 7.532641 4.595225 9.919267 10.891592 12.302096 13.419566 2.149881 14.763138 13.585710 1.099332 5.859536 7.312101 7.201639 9.234976 8.490974 5.498338 6.013513 7.976650 4.785454 4.781601 10.069263 10.387704 10.926830 10.614288 12.496724 15.218731 14.748528 15.514258 14.340860 14.064055 12.686540 1.801596 1.802781 0.000000 C15H24O2 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 0 212.15929999999992 AuxInfo=1/0/N:15,16,17,11,12,10,8,5,6,4,9,13,14,7,3,2,1/E:(1,2)/CRV:5.3,7.3,12.3,13.3,14.3,16.1/rA:41OO1CCCCC3C3CCCC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s6s7;s1s3;s7;s10;s11;s12;s1s2;s13;s13;s14;s3;s4;s4;s5;s5;s6;s6;s8;s9;s9;s10;s10;s11;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8642530 0.1138689 0.1097016 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= 11325 NPrTT= 56374 LenC2= 9258 LenP2D= 29265. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.48D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 202 203 203 203 203 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -735.007292608391 -735.035940341431 -0.028647733041 -735.276002374394 -0.240062032963 -734.325585725076 0.950416649318 -735.348517352633 -1.022931627557 -735.436723834674 -0.088206482041 -735.439050100806 -0.002326266132 -735.439478153146 -0.000428052340 -735.439503228171 -0.000025075025 -735.439562906728 -0.000059678557 -735.439562379747 0.000000526980 -735.439563256310 -0.000000876562 -735.439563297096 -0.000000040787 -735.439563345401 -0.000000048304 -735.439563349816 -0.000000004415 -735.439563349871 -0.000000000055 -735.439563349914 -0.000000000043 -735.439563350 17 7.315743177877e+02 -3.982948298106e+03 1.380199545517e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340064. IVT= 164188 IEndB= 164188 NGot= 939524096 MDV= 654435653 LenX= 654435653 LenY= 654387688 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= 23871 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 939523464 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290187888. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 9.95D-15 1.00D-09 XBig12= 2.53D+02 8.73D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 9.95D-15 1.00D-09 XBig12= 7.95D+01 3.09D+00. 123 vectors produced by pass 2 Test12= 9.95D-15 1.00D-09 XBig12= 1.39D-01 4.24D-02. 123 vectors produced by pass 3 Test12= 9.95D-15 1.00D-09 XBig12= 3.31D-05 7.99D-04. 54 vectors produced by pass 4 Test12= 9.95D-15 1.00D-09 XBig12= 1.94D-09 5.74D-06. 3 vectors produced by pass 5 Test12= 9.95D-15 1.00D-09 XBig12= 1.89D-13 5.30D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 549 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 172.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 242.226 -15.488 154.458 -10.909 2.193 119.524 324.580 -36.939 279.193 -32.744 4.324 212.467 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2492.800S 2017-07-29T07:08:52.000+02:00 -18.80012 -18.75660 -10.02662 -9.94905 -9.90659 -9.90586 -9.90387 -9.89786 -9.89668 -9.89606 -9.89181 -9.89165 -9.89088 -9.88678 -9.88617 -9.88612 -9.88404 -1.00196 -0.92481 -0.76382 -0.73406 -0.71595 -0.69053 -0.66792 -0.66738 -0.62512 -0.61934 -0.58884 -0.55998 -0.54101 -0.51609 -0.50306 -0.46299 -0.45598 -0.43757 -0.42512 -0.42086 -0.41334 -0.40124 -0.39320 -0.38812 -0.38035 -0.37878 -0.37779 -0.37000 -0.35988 -0.34834 -0.34039 -0.33691 -0.33497 -0.33186 -0.32464 -0.31793 -0.31430 -0.31181 -0.30045 -0.29332 -0.28426 -0.27922 -0.27195 -0.26223 -0.25208 -0.22290 -0.20225 -0.19146 -0.04175 -0.00972 0.00044 0.05198 0.07724 0.08205 0.09143 0.10481 0.10654 0.11223 0.11478 0.12099 0.12659 0.13040 0.13397 0.13605 0.14204 0.14999 0.15392 0.15756 0.16404 0.16666 0.16915 0.17149 0.17238 0.17588 0.18300 0.18492 0.18877 0.19548 0.19708 0.19946 0.20594 0.21015 0.21390 0.22144 0.22698 0.23049 0.23727 0.24572 0.24923 0.25038 0.26078 0.26389 0.27007 0.28077 0.28598 0.29319 0.29902 0.30919 0.31717 0.32284 0.32924 0.33717 0.34299 0.34914 0.36272 0.36863 0.37397 0.37810 0.38032 0.38440 0.39513 0.39789 0.40703 0.41925 0.43300 0.44829 0.45582 0.46290 0.46642 0.48005 0.49265 0.50130 0.50251 0.50429 0.51186 0.51656 0.53933 0.55879 0.57593 0.58562 0.61052 0.62192 0.62642 0.63935 0.66771 0.67802 0.69689 0.71355 0.73160 0.77118 0.80077 0.84487 0.84882 0.85848 0.86440 0.86977 0.87229 0.90983 0.92377 0.95157 0.95659 0.96564 0.98623 0.99747 1.00726 1.02996 1.03698 1.04092 1.04920 1.06273 1.07476 1.08625 1.09586 1.10189 1.10361 1.12637 1.12996 1.14404 1.16726 1.18688 1.20880 1.23170 1.24029 1.26041 1.27286 1.30168 1.32495 1.35814 1.38784 1.43855 1.46651 1.49352 1.63419 1.72066 22.37428 22.38950 22.44817 22.53035 22.59817 22.60329 22.61248 22.61724 22.64162 22.65670 22.67452 22.68301 22.69928 22.75215 22.75722 41.50620 41.52428 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 O O 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 -0.262067 -0.250071 -0.048932 -0.468090 -0.536386 -0.451590 0.485952 -0.428498 -0.345990 -0.574343 -0.452042 -0.294940 0.370015 0.291913 -0.784152 -0.792297 -0.755301 0.231613 0.209967 0.203167 0.213683 0.217125 0.233019 0.200572 0.212202 0.235477 0.227002 0.214656 0.208857 0.199753 0.215487 0.213074 0.215055 0.227857 0.215213 0.220432 0.218693 0.225725 0.246181 0.247039 0.244970 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 O O C C C C C C C C C C C C C C C -0.262067 -0.250071 0.182681 -0.054957 -0.105578 -0.017999 0.485952 -0.216296 0.116490 -0.150829 -0.036803 -0.081866 0.370015 0.291913 -0.126028 -0.127446 -0.017110 0.00000 -7.07899118e-01 -3.44613617e-01 4.23711611e-01 2.42226420e+02 -1.54875902e+01 1.54458476e+02 -1.09091487e+01 2.19251732e+00 1.19523610e+02 -32.4744 -12.4561 -0.0005 0.0008 0.0011 2.6688 7.1126 16.4370 20.7160 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -32.4556 16.2799 20.6783 29.6021 36.6719 47.3986 66.7947 83.9042 105.3877 119.6666 144.7556 170.6026 185.2789 206.9814 226.5727 248.9399 270.3868 297.2013 330.1584 341.9773 383.7922 406.8283 439.6408 446.4583 470.7570 483.0820 517.3812 552.7165 566.6703 610.8562 677.5189 748.2517 760.5042 792.3047 806.7109 825.6148 845.0312 846.1105 889.3577 926.3660 934.4393 945.3828 948.0369 967.0809 993.3839 995.8087 999.6428 1005.0363 1041.2049 1041.7134 1058.0590 1076.2068 1082.0845 1105.4919 1109.6837 1131.1689 1136.9495 1154.8089 1170.2612 1190.6983 1207.0189 1218.9332 1228.5650 1255.6189 1260.5990 1269.1706 1285.9187 1302.5706 1311.9531 1324.5126 1340.9307 1351.7475 1358.1857 1368.1770 1377.9979 1382.0305 1386.9880 1397.0638 1453.1705 1454.6269 1454.8199 1455.2990 1458.4953 1461.1572 1465.8979 1468.0095 1471.0633 1473.5987 1475.0580 1480.4877 1648.3059 1688.1642 1694.7860 2935.8474 2949.5585 2956.1172 2962.7410 2964.1580 2969.6246 2976.2313 2982.8019 2992.1441 3005.6474 3007.2638 3021.7781 3022.7357 3027.1095 3030.9778 3032.6025 3047.1822 3060.2382 3067.2641 3079.5431 3088.8725 3092.8641 3095.4332 3142.7920 1.0441 3.6966 4.8117 3.6771 4.1422 3.1197 3.1974 2.4419 2.1254 1.3741 4.2112 3.3396 1.1899 2.2148 2.3572 2.8182 2.5902 2.8677 2.5368 2.6746 2.4244 1.9871 2.4805 2.9024 2.4139 3.5546 3.6490 2.8410 2.9928 4.7965 2.6004 1.6234 2.9691 1.7686 1.5927 1.7429 3.2054 1.6510 1.6648 1.5748 3.9890 1.4014 2.3549 1.8117 1.4049 1.8218 3.1944 2.2114 1.7988 1.7310 2.3448 1.8863 1.6641 2.1322 1.6857 1.2251 2.0387 1.9404 1.6616 1.2651 3.5424 1.3746 1.7746 1.3643 1.3687 1.1689 1.2295 1.4099 1.3178 1.3123 1.4189 1.6333 1.4165 1.7471 1.6457 1.2940 1.3182 1.2320 1.0637 1.0545 1.0541 1.0807 1.0801 1.0738 1.0855 1.0824 1.0472 1.0772 1.0875 1.0903 9.2080 6.8665 6.4961 1.0687 1.0642 1.0373 1.0443 1.0554 1.0630 1.0628 1.0783 1.0602 1.0917 1.0367 1.0965 1.0920 1.0970 1.0964 1.1021 1.0967 1.1069 1.0930 1.0970 1.0906 1.0955 1.0974 1.1009 0.0006 0.0006 0.0012 0.0019 0.0033 0.0041 0.0084 0.0101 0.0139 0.0116 0.0520 0.0573 0.0241 0.0559 0.0713 0.1029 0.1116 0.1492 0.1629 0.1843 0.2104 0.1938 0.2825 0.3409 0.3152 0.4887 0.5755 0.5114 0.5662 1.0545 0.7033 0.5355 1.0118 0.6541 0.6107 0.7000 1.3486 0.6964 0.7758 0.7963 2.0522 0.7380 1.2470 0.9983 0.8168 1.0644 1.8807 1.3161 1.1490 1.1067 1.5466 1.2872 1.1480 1.5353 1.2230 0.9236 1.5527 1.5246 1.3407 1.0567 3.0407 1.2033 1.5782 1.2673 1.2815 1.1094 1.1979 1.4094 1.3364 1.3564 1.5032 1.7583 1.5395 1.9268 1.8412 1.4562 1.4940 1.4167 1.3234 1.3146 1.3144 1.3485 1.3537 1.3508 1.3743 1.3743 1.3352 1.3782 1.3941 1.4080 14.7397 11.5297 10.9934 5.4270 5.4550 5.3407 5.4006 5.4634 5.5233 5.5467 5.6524 5.5922 5.8108 5.5240 5.8989 5.8787 5.9228 5.9346 5.9719 5.9997 6.1078 6.0589 6.1296 6.1306 6.1744 6.1952 6.4068 1.2596 0.0561 0.6167 0.5352 0.6396 0.2435 0.3427 1.2066 0.4601 0.0379 0.7919 4.2171 1.4359 4.7673 5.3230 1.9566 0.9869 0.1638 4.0407 0.5958 4.5724 3.8629 4.1828 3.5278 0.9787 1.9292 0.6476 17.0501 2.6388 2.5715 3.3720 3.5387 0.3887 7.8896 3.4069 7.4307 16.4400 17.8298 5.2053 7.5233 25.6038 0.2519 33.2882 1.6101 14.2337 23.9717 13.8558 72.4497 12.5769 10.1636 6.5458 0.3980 3.0102 15.0577 14.5339 11.3888 1.2038 1.3084 4.1287 4.9304 418.2263 4.4379 2.8654 6.2914 1.4117 2.8122 3.4455 1.7115 1.0596 0.7991 0.4770 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