Gaussian 09 GINC-KIMIK2125 CBGUSER 000043697 EM64L-G09RevD.01 10-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 306.25079999999986 0 1 AuxInfo=1/0/N:19,20,10,12,11,14,16,13,15,17,18,9,5,6,7,8,3,4,1,2/E:(13,14)(15,16)/CRV:13.1,14.1,15.1,16.1/rA:45SSOOO1O1O1O1NCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;;s10;s10;s9s11;s12;s9;s15;s3s14;s4s16;s1;s2;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10716.inp" -scrdir="/scratch/" chk=000043697.chk nprocshared=8 mem=31GB #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 000043697 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 32 32 16 16 16 16 16 16 14 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 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 0 0 0 0 0 0 0 0 2 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 2 3 4 9 9 9 10 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 19 20 20 20 3 5 6 19 4 7 8 20 17 18 13 15 31 11 12 21 22 13 23 24 14 25 26 27 28 17 29 30 16 32 33 18 34 35 36 37 38 39 40 41 42 43 44 45 1.633 1.4488 1.4488 1.7747 1.6329 1.4487 1.4489 1.7746 1.4209 1.4209 1.4579 1.4562 1.0195 1.5317 1.5302 1.0967 1.0966 1.5297 1.0977 1.0977 1.5271 1.0968 1.0968 1.097 1.0969 1.5222 1.0972 1.0972 1.5253 1.0967 1.0969 1.5228 1.0977 1.0979 1.0955 1.0955 1.0956 1.0955 1.0916 1.0919 1.0916 1.0915 1.092 1.0916 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A81 A82 A83 3 3 3 5 5 6 4 4 4 7 7 8 1 2 13 13 15 11 11 11 12 12 21 10 10 10 13 13 23 10 10 10 14 14 25 9 9 9 11 11 27 12 12 12 17 17 29 9 9 9 16 16 32 15 15 15 18 18 34 3 3 3 14 14 36 4 4 4 16 16 38 1 1 1 40 40 41 2 2 2 43 43 44 1 1 1 1 1 1 2 2 2 2 2 2 3 4 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 5 6 19 6 19 19 7 8 20 8 20 20 17 18 15 31 31 12 21 22 21 22 22 13 23 24 23 24 24 14 25 26 25 26 26 11 27 28 27 28 28 17 29 30 29 30 30 16 32 33 32 33 33 18 34 35 34 35 35 14 36 37 36 37 37 16 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 109.401 109.4178 96.6973 122.0245 108.1516 108.1568 109.4052 109.4136 96.7024 122.0209 108.1562 108.153 118.6835 118.689 110.9007 109.7472 109.915 111.2275 109.5446 109.4288 109.6555 109.7 107.1959 113.1171 109.0394 109.1649 109.272 109.2837 106.7657 111.3548 109.6626 109.4648 109.4844 109.6371 107.142 111.9676 110.0808 109.6653 108.8691 108.5868 107.5565 111.663 110.2373 110.2821 109.4053 109.218 105.863 110.3132 110.0694 110.2009 109.0394 109.3324 107.8368 111.5277 110.4977 110.5072 109.2728 109.0462 105.8157 108.8607 109.2118 109.2544 110.3586 110.3786 108.7553 108.8633 109.1827 109.2537 110.3823 110.3696 108.7673 108.9152 108.1131 108.92 109.9858 110.8534 109.9937 108.9201 108.1263 108.9192 109.9849 110.8519 109.9793 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 19 3 3 3 5 5 5 6 6 6 7 8 20 4 4 4 7 7 7 8 8 8 1 1 1 2 2 2 15 15 15 31 31 31 13 13 13 31 31 31 12 12 12 21 21 21 22 22 22 11 11 11 21 21 21 22 22 22 10 10 10 23 23 23 24 24 24 10 10 10 25 25 25 26 26 26 12 12 12 29 29 29 30 30 30 9 9 9 32 32 32 33 33 33 15 15 15 34 34 34 35 35 35 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 3 3 3 19 19 19 19 19 19 19 19 19 4 4 4 20 20 20 20 20 20 20 20 20 17 17 17 18 18 18 13 13 13 13 13 13 15 15 15 15 15 15 11 11 11 11 11 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 14 14 14 14 14 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 17 17 17 40 41 42 40 41 42 40 41 42 18 18 18 43 44 45 43 44 45 43 44 45 14 36 37 16 38 39 11 27 28 11 27 28 16 32 33 16 32 33 13 23 24 13 23 24 13 23 24 14 25 26 14 25 26 14 25 26 9 27 28 9 27 28 9 27 28 17 29 30 17 29 30 17 29 30 3 36 37 3 36 37 3 36 37 18 34 35 18 34 35 18 34 35 4 38 39 4 38 39 4 38 39 68.0455 -68.0302 -179.9975 60.5176 -179.9956 -60.4964 173.5015 -67.0116 52.4876 -52.4861 67.0008 -173.5 68.0374 -68.0333 -179.9973 60.5088 -179.995 -60.5059 173.5006 -67.0031 52.4859 -52.4913 67.005 -173.506 179.9963 59.442 -59.3992 -179.9968 -59.4296 59.4086 179.572 -59.1792 58.9658 -58.7944 62.4544 -179.4006 -179.6447 -59.2749 59.5353 58.8201 179.1899 -61.9999 -179.3928 58.8073 -57.4878 -58.0068 -179.8067 63.8982 59.2431 -62.5568 -178.8519 -178.6362 -57.3026 59.9716 60.0427 -178.6238 -61.3496 -57.4307 63.9029 -178.8229 -178.3336 59.7209 -57.103 -56.6644 -178.6098 64.5663 59.828 -62.1174 -178.9414 -178.2501 59.9163 -56.6237 60.3125 -61.5211 -178.0611 -56.9583 -178.7919 64.668 -179.3684 -59.5229 60.7216 -57.0562 62.7893 -176.9662 58.3922 178.2377 -61.5178 -179.1099 59.1364 -57.638 59.9036 -61.8501 -178.6246 -57.7721 -179.5258 63.6998 179.3637 59.5379 -60.731 -58.1764 -178.0022 61.7288 57.0477 -62.7781 176.9529 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 242 270 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 45 45 45 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= 15931 NPrTT= 77521 LenC2= 10235 LenP2D= 31012. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 1.74D-03 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 242 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00345 0.00365 0.00374 0.00408 0.00421 0.00463 0.00472 0.00650 0.00706 0.00845 0.00944 0.01226 0.01416 0.01532 0.02180 0.02269 0.03503 0.03516 0.03557 0.03735 0.03736 0.04324 0.04428 0.04824 0.04834 0.04859 0.04933 0.04950 0.05536 0.05588 0.05668 0.05699 0.05712 0.05771 0.06602 0.06644 0.06648 0.06653 0.07913 0.08151 0.08173 0.08201 0.08335 0.08352 0.08384 0.09090 0.09154 0.10701 0.11026 0.11218 0.11234 0.11850 0.12014 0.12054 0.12095 0.12198 0.12212 0.12271 0.12676 0.12749 0.13413 0.13435 0.15326 0.15577 0.16000 0.16000 0.16000 0.16000 0.16226 0.17004 0.19169 0.19383 0.21282 0.21787 0.21891 0.21905 0.21911 0.21924 0.21979 0.22014 0.22273 0.23228 0.24631 0.24993 0.25008 0.25843 0.26281 0.28221 0.29334 0.29420 0.29543 0.29771 0.30091 0.30306 0.30747 0.33923 0.33932 0.33940 0.33959 0.33983 0.33993 0.34018 0.34026 0.34038 0.34040 0.34047 0.34054 0.34108 0.34128 0.34175 0.34184 0.34186 0.34424 0.34586 0.34609 0.34625 0.34631 0.34634 0.34972 0.36587 0.37353 0.41279 0.42323 0.44311 0.45359 0.49219 0.96384 0.96472 0.96503 RFO step: Lambda=-1.22909207D-07. 1 2 3 0.00168144 0.00000157 0.00000000 0.00000083 0.00000020 0.00000020 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 A81 A82 A83 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 3.53155 3.06061 3.06116 3.58238 3.53638 3.06096 3.06108 3.58263 2.80606 2.80351 2.79581 2.78944 1.94752 2.91949 2.92039 2.09713 2.09699 2.91221 2.09221 2.09986 2.92590 2.09614 2.09673 2.11811 2.09503 2.90040 2.09119 2.09108 2.92053 2.09433 2.11829 2.90012 2.08627 2.09309 2.09251 2.09306 2.09345 2.09271 2.07354 2.07595 2.07366 2.07357 2.07588 2.07364 1.91635 1.91667 1.63166 2.08726 1.92834 1.92954 1.91605 1.91618 1.63032 2.08703 1.92915 1.93082 1.97693 1.97715 2.00926 1.94103 1.94302 1.96661 1.91256 1.90894 1.90768 1.90748 1.85738 1.97087 1.92327 1.90475 1.89416 1.90742 1.86006 1.96386 1.90665 1.90670 1.91247 1.91253 1.85864 1.93569 1.96830 1.88319 1.90647 1.90880 1.85906 1.94308 1.91830 1.91988 1.90447 1.90431 1.87234 1.92355 1.88242 1.97357 1.91183 1.91088 1.85972 1.94612 1.90311 1.91804 1.91940 1.90012 1.87575 1.84234 1.91375 1.91495 1.93906 1.93727 1.91522 1.83533 1.91502 1.91471 1.94150 1.94123 1.91459 1.84949 1.84932 1.84955 1.96897 1.96523 1.96871 1.84975 1.84916 1.84940 1.96923 1.96494 1.96878 1.19422 -1.13476 -3.11255 1.04922 -3.13808 -1.04247 3.01525 -1.17205 0.92356 -0.91742 1.17846 -3.00912 1.19488 -1.13312 -3.11164 1.05095 -3.13601 -1.04047 3.01625 -1.17070 0.92484 -0.91487 1.18136 -3.00628 -3.11626 1.07690 -1.02773 -3.11255 -1.02296 1.08154 3.11975 -1.01885 1.02950 -0.93295 1.21164 -3.02320 -3.06300 -0.97663 1.07511 0.99070 3.07707 -1.15438 -3.13892 1.02292 -1.01388 -1.01086 -3.13220 1.11419 1.01903 -1.10232 -3.13912 -3.13409 -1.00595 1.02085 1.01827 -3.13677 -1.10997 -1.00803 1.12012 -3.13627 3.13975 0.95981 -1.06856 -1.00573 3.09752 1.06915 1.01622 -1.16373 3.09109 -3.13288 1.03806 -1.01975 1.02547 -1.08678 3.13859 -1.00793 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-0.00018 -0.00032 -0.00034 -0.00029 -0.00007 -0.00006 -0.00008 -0.00006 -0.00005 -0.00008 -0.00009 -0.00009 -0.00011 0.00022 0.00018 0.00026 -0.00044 0.00039 0.00020 0.00025 -0.00042 -0.00037 -0.00040 0.00024 0.00022 0.00004 -0.00004 -0.00006 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00005 0.00000 -0.00001 -0.00013 -0.00003 0.00016 -0.00002 -0.00004 -0.00002 -0.00002 -0.00013 0.00017 -0.00002 -0.00004 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00003 0.00000 -0.00001 -0.00004 -0.00001 0.00011 -0.00014 -0.00005 -0.00004 -0.00005 0.00016 0.00005 -0.00006 -0.00012 -0.00004 0.00004 0.00012 -0.00013 -0.00009 -0.00028 -0.00018 -0.00024 0.00001 0.00004 0.00004 0.00002 -0.00002 -0.00009 0.00010 0.00004 0.00001 -0.00008 -0.00003 -0.00005 0.00003 0.00000 -0.00001 0.00002 0.00001 -0.00006 -0.00002 -0.00004 -0.00019 0.00017 0.00003 0.00006 0.00001 -0.00002 0.00000 -0.00004 -0.00004 0.00010 -0.00007 -0.00013 -0.00005 0.00000 0.00017 0.00008 0.00011 -0.00014 0.00001 -0.00004 -0.00008 0.00013 0.00008 0.00008 0.00013 -0.00011 -0.00018 0.00001 0.00005 0.00012 0.00008 -0.00015 -0.00010 0.00001 0.00003 0.00021 -0.00005 0.00000 -0.00010 -0.00006 -0.00002 0.00023 -0.00003 -0.00001 -0.00011 -0.00004 0.00265 0.00273 0.00260 0.00051 0.00062 0.00063 0.00059 0.00071 0.00072 0.00065 0.00076 0.00077 0.00186 0.00193 0.00187 0.00057 0.00066 0.00072 0.00057 0.00067 0.00073 0.00066 0.00076 0.00082 -0.00010 -0.00006 -0.00020 0.00024 0.00015 0.00029 -0.00064 -0.00047 -0.00054 -0.00137 -0.00120 -0.00127 -0.00026 -0.00037 -0.00038 0.00045 0.00034 0.00032 0.00005 0.00004 0.00008 0.00011 0.00010 0.00014 0.00004 0.00003 0.00007 -0.00024 -0.00018 -0.00026 -0.00031 -0.00026 -0.00033 -0.00019 -0.00014 -0.00022 -0.00022 -0.00027 -0.00045 -0.00015 -0.00020 -0.00038 -0.00027 -0.00032 -0.00051 -0.00050 -0.00044 -0.00055 -0.00054 -0.00048 -0.00059 -0.00049 -0.00043 -0.00054 -0.00002 0.00006 -0.00012 -0.00007 0.00001 -0.00017 0.00000 0.00008 -0.00010 -0.00074 -0.00067 -0.00075 -0.00054 -0.00047 -0.00056 -0.00074 -0.00067 -0.00075 -0.00015 -0.00025 -0.00007 -0.00028 -0.00038 -0.00021 -0.00018 -0.00028 -0.00011 3.53177 3.06079 3.06142 3.58194 3.53677 3.06116 3.06134 3.58221 2.80570 2.80311 2.79606 2.78965 1.94756 2.91945 2.92033 2.09713 2.09699 2.91220 2.09219 2.09983 2.92585 2.09614 2.09672 2.11799 2.09500 2.90056 2.09117 2.09104 2.92051 2.09432 2.11817 2.90029 2.08625 2.09305 2.09248 2.09305 2.09345 2.09269 2.07353 2.07592 2.07366 2.07356 2.07584 2.07363 1.91646 1.91653 1.63160 2.08723 1.92829 1.92970 1.91610 1.91612 1.63019 2.08699 1.92919 1.93094 1.97679 1.97706 2.00898 1.94085 1.94278 1.96662 1.91259 1.90898 1.90770 1.90745 1.85729 1.97097 1.92331 1.90475 1.89409 1.90738 1.86001 1.96389 1.90665 1.90669 1.91249 1.91253 1.85858 1.93566 1.96826 1.88300 1.90663 1.90883 1.85912 1.94308 1.91828 1.91988 1.90442 1.90427 1.87244 1.92348 1.88229 1.97352 1.91184 1.91105 1.85980 1.94623 1.90297 1.91806 1.91936 1.90004 1.87588 1.84242 1.91382 1.91508 1.93895 1.93709 1.91523 1.83538 1.91514 1.91478 1.94135 1.94113 1.91459 1.84952 1.84953 1.84951 1.96897 1.96513 1.96864 1.84973 1.84940 1.84937 1.96922 1.96483 1.96874 1.19687 -1.13203 -3.10995 1.04973 -3.13746 -1.04184 3.01584 -1.17134 0.92427 -0.91678 1.17922 -3.00835 1.19674 -1.13119 -3.10977 1.05151 -3.13534 -1.03975 3.01682 -1.17003 0.92556 -0.91421 1.18212 -3.00546 -3.11636 1.07685 -1.02793 -3.11231 -1.02281 1.08183 3.11911 -1.01932 1.02896 -0.93432 1.21044 -3.02447 -3.06325 -0.97700 1.07473 0.99115 3.07740 -1.15406 -3.13888 1.02296 -1.01380 -1.01075 -3.13209 1.11433 1.01906 -1.10228 -3.13905 -3.13432 -1.00613 1.02059 1.01797 -3.13703 -1.11030 -1.00822 1.11997 -3.13649 3.13954 0.95954 -1.06901 -1.00588 3.09732 1.06876 1.01594 -1.16405 3.09059 -3.13338 1.03761 -1.02030 1.02493 -1.08726 3.13800 -1.00842 -3.12061 1.10466 -3.12934 -1.05601 1.08000 -1.00905 1.06427 -3.08290 1.03166 3.10499 -1.04218 -3.12591 1.03458 -1.01732 1.08904 -1.03365 -3.08555 -0.94454 -3.06724 1.16405 -3.13371 1.07748 -1.06225 -1.02055 -3.09255 1.05091 1.03039 -1.04161 3.10184 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000015 0.007870 0.001682 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.441258e-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 1 1 2 2 2 2 3 4 9 9 9 10 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 19 20 20 20 3 5 6 19 4 7 8 20 17 18 13 15 31 11 12 21 22 13 23 24 14 25 26 27 28 17 29 30 16 32 33 18 34 35 36 37 38 39 40 41 42 43 44 45 1.8688 1.6196 1.6199 1.8957 1.8714 1.6198 1.6199 1.8958 1.4849 1.4836 1.4795 1.4761 1.0306 1.5449 1.5454 1.1098 1.1097 1.5411 1.1071 1.1112 1.5483 1.1092 1.1095 1.1209 1.1086 1.5348 1.1066 1.1066 1.5455 1.1083 1.121 1.5347 1.104 1.1076 1.1073 1.1076 1.1078 1.1074 1.0973 1.0985 1.0973 1.0973 1.0985 1.0973 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A81 A82 A83 3 3 3 5 5 6 4 4 4 7 7 8 1 2 13 13 15 11 11 11 12 12 21 10 10 10 13 13 23 10 10 10 14 14 25 9 9 9 11 11 27 12 12 12 17 17 29 9 9 9 16 16 32 15 15 15 18 18 34 3 3 3 14 14 36 4 4 4 16 16 38 1 1 1 40 40 41 2 2 2 43 43 44 1 1 1 1 1 1 2 2 2 2 2 2 3 4 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 5 6 19 6 19 19 7 8 20 8 20 20 17 18 15 31 31 12 21 22 21 22 22 13 23 24 23 24 24 14 25 26 25 26 26 11 27 28 27 28 28 17 29 30 29 30 30 16 32 33 32 33 33 18 34 35 34 35 35 14 36 37 36 37 37 16 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 109.7987 109.8173 93.4871 119.5914 110.4857 110.5545 109.7816 109.7891 93.4103 119.578 110.5321 110.628 113.2695 113.2823 115.1219 111.2127 111.327 112.6782 109.5814 109.3741 109.3017 109.2903 106.4202 112.9226 110.1952 109.1339 108.5274 109.2869 106.5735 112.5209 109.2431 109.2459 109.5765 109.5797 106.4922 110.9067 112.7754 107.8991 109.2325 109.3661 106.516 111.3302 109.9102 110.0011 109.1179 109.1089 107.2773 110.2114 107.8546 113.0773 109.5399 109.4853 106.5541 111.5046 109.04 109.8958 109.9733 108.8686 107.4725 105.5585 109.6495 109.7187 111.0997 110.9972 109.7338 105.1568 109.7225 109.7046 111.2398 111.224 109.6978 105.9681 105.9583 105.9717 112.8137 112.5996 112.7985 105.9831 105.9493 105.9631 112.8285 112.583 112.8027 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 6 19 3 3 3 5 5 5 6 6 6 7 8 20 4 4 4 7 7 7 8 8 8 1 1 1 2 2 2 15 15 15 31 31 31 13 13 13 31 31 31 12 12 12 21 21 21 22 22 22 11 11 11 21 21 21 22 22 22 10 10 10 23 23 23 24 24 24 10 10 10 25 25 25 26 26 26 12 12 12 29 29 29 30 30 30 9 9 9 32 32 32 33 33 33 15 15 15 34 34 34 35 35 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 3 3 3 19 19 19 19 19 19 19 19 19 4 4 4 20 20 20 20 20 20 20 20 20 17 17 17 18 18 18 13 13 13 13 13 13 15 15 15 15 15 15 11 11 11 11 11 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 14 14 14 14 14 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 17 17 17 40 41 42 40 41 42 40 41 42 18 18 18 43 44 45 43 44 45 43 44 45 14 36 37 16 38 39 11 27 28 11 27 28 16 32 33 16 32 33 13 23 24 13 23 24 13 23 24 14 25 26 14 25 26 14 25 26 9 27 28 9 27 28 9 27 28 17 29 30 17 29 30 17 29 30 3 36 37 3 36 37 3 36 37 18 34 35 18 34 35 18 34 35 4 38 39 4 38 39 4 38 68.4237 -65.0169 -178.336 60.1161 -179.7987 -59.7291 172.7611 -67.1537 52.9158 -52.5645 67.5207 -172.4097 68.4616 -64.9231 -178.2836 60.2148 -179.68 -59.6144 172.8184 -67.0764 52.9892 -52.4181 67.6871 -172.2473 -178.5487 61.7021 -58.8845 -178.3358 -58.6114 61.9677 178.7483 -58.3759 58.9859 -53.454 69.4218 -173.2164 -175.497 -55.9569 61.5993 56.7628 176.3029 -66.141 -179.8471 58.609 -58.091 -57.9178 -179.4617 63.8382 58.3859 -63.158 -179.8581 -179.5701 -57.6366 58.4903 58.3428 -179.7237 -63.5968 -57.7556 64.1779 -179.6952 179.8946 54.9932 -61.2237 -57.624 177.4746 61.2576 58.2248 -66.6766 177.1065 -179.5005 59.4763 -58.4274 58.7551 -62.268 179.8282 -57.7503 -178.7735 63.3228 -179.2966 -60.5083 61.8867 -57.8108 60.9775 -176.6275 59.1098 177.8981 -59.7069 -179.0591 59.3156 -58.245 62.4286 -59.1967 -176.7572 -54.0763 -175.7016 66.7379 -179.5399 61.749 -60.8584 -58.4572 -177.1683 60.2243 59.0472 -59.6639 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.25079999999986 AuxInfo=1/0/N:19,20,10,12,11,14,16,13,15,17,18,9,5,6,7,8,3,4,1,2/E:(13,14)(15,16)/CRV:13.1,14.1,15.1,16.1/rA:45SSOOO1O1O1O1NCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;;s10;s10;s9s11;s12;s9;s15;s3s14;s4s16;s1;s2;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 16.498083 0.000000 1.632985 15.013511 0.000000 14.992996 1.632925 13.540191 0.000000 1.448809 16.803715 2.517434 15.283121 0.000000 1.448791 16.791891 2.517681 15.261978 2.534599 0.000000 16.815163 1.448709 15.312873 2.517370 17.041615 17.225263 0.000000 16.818869 1.448864 15.308157 2.517622 17.240527 17.050885 2.534529 0.000000 10.151174 6.364003 8.705288 4.842251 10.471056 10.458182 6.801783 6.815697 0.000000 6.443332 10.097441 4.919471 8.644866 6.882543 6.893028 10.414174 10.419556 3.844955 0.000000 7.674812 8.834708 6.243535 7.318442 8.019639 8.012907 9.217869 9.233183 2.476693 1.531716 0.000000 5.149151 11.359114 3.757192 9.844534 5.545568 5.538578 11.714014 11.724859 5.003408 1.530190 2.526836 0.000000 8.984468 7.544229 7.473818 6.110890 9.363191 9.372664 7.882899 7.897094 1.457905 2.554599 1.529703 3.904283 0.000000 3.940414 12.619937 2.394650 11.154106 4.504403 4.504620 12.927658 12.924307 6.327355 2.524902 3.885280 1.527050 5.079238 0.000000 11.377158 5.146216 9.873408 3.754660 11.727910 11.726286 5.535297 5.542745 1.456179 4.954487 3.771388 6.265249 2.400142 7.478833 0.000000 12.597878 3.940950 11.148190 2.395166 12.901434 12.879909 4.504913 4.505194 2.447250 6.263510 4.923418 7.449621 3.751849 8.765003 1.525278 0.000000 2.629247 13.880274 1.420896 12.367141 3.156974 3.157146 14.215776 14.225301 7.526306 3.881339 5.049726 2.522903 6.391786 1.522181 8.773460 9.972337 0.000000 13.889550 2.629267 12.392540 1.420894 14.218207 14.210624 3.156962 3.157170 3.800759 7.474130 6.247183 8.762674 4.919860 9.998114 2.519891 1.522760 11.278898 0.000000 1.774715 17.455852 2.547985 16.014183 2.617384 2.617455 17.722581 17.705989 11.197236 7.370343 8.754678 6.296173 9.915701 4.871802 12.310092 13.629906 3.926209 14.827829 0.000000 17.412185 1.774577 15.996645 2.547935 17.665616 17.633850 2.617264 2.617330 7.296306 11.132445 9.754864 12.268458 8.621547 13.623164 6.293694 4.872201 14.783216 3.926165 18.492701 0.000000 6.604682 10.188527 5.048543 8.799580 6.924879 7.262435 10.355254 10.568597 4.144907 1.096710 2.161684 2.161761 2.784359 2.765889 5.087507 6.467111 4.168498 7.572642 7.389068 11.309033 0.000000 6.604290 10.176380 5.036286 8.781950 7.248518 6.956567 10.561079 10.346861 4.132512 1.096643 2.160154 2.162279 2.792150 2.745782 5.078897 6.446017 4.173696 7.560529 7.368980 11.288864 1.765369 0.000000 7.760322 8.935898 6.413470 7.381942 8.195896 7.899038 9.478875 9.260218 2.702357 2.155935 1.097692 2.747817 2.157158 4.158181 4.057128 5.024654 5.162481 6.415030 8.930994 9.740080 3.063067 2.498055 0.000000 7.753178 8.957728 6.417775 7.409432 7.902695 8.160181 9.258664 9.516002 2.726750 2.157521 1.097654 2.739196 2.157281 4.167638 4.077556 5.057936 5.150225 6.438128 8.943486 9.768451 2.510603 3.063009 1.762070 0.000000 5.298214 11.422169 4.059769 9.874936 5.812224 5.396430 11.904101 11.733704 5.104332 2.161897 2.744693 1.096772 4.182087 2.156865 6.429128 7.500801 2.765406 8.868866 6.565422 12.237790 3.067669 2.518424 2.508449 3.047034 0.000000 5.280019 11.449802 4.051648 9.909437 5.388113 5.771701 11.736987 11.944075 5.132486 2.159396 2.762974 1.096805 4.187019 2.158839 6.449480 7.537573 2.741231 8.894478 6.562497 12.277668 2.498037 3.066283 3.093665 2.519106 1.764937 0.000000 9.109039 7.651757 7.569465 6.311051 9.398088 9.656014 7.789678 8.084561 2.104113 2.786927 2.151502 4.194669 1.097049 5.212554 2.649064 4.063790 6.576047 5.054421 9.942485 8.830542 2.566830 3.133438 3.057786 2.488790 4.716406 4.365637 0.000000 9.092284 7.652598 7.540597 6.307695 9.626585 9.415059 8.074891 7.804700 2.098844 2.761964 2.147783 4.183137 1.096944 5.180001 2.641017 4.051868 6.564980 5.050338 9.903320 8.829718 3.083866 2.548217 2.500858 3.055229 4.374502 4.710647 1.769973 0.000000 4.185856 12.697779 2.620968 11.273665 5.036782 4.579197 13.064055 12.879971 6.518974 2.773128 4.185178 2.166767 5.220294 1.097206 7.578115 8.909231 2.151907 10.078354 4.864544 13.762431 3.122244 2.539550 4.348651 4.711146 2.505521 3.070802 5.429228 5.087422 0.000000 4.190658 12.699899 2.628545 11.283736 4.577216 5.042432 12.888665 13.045676 6.522990 2.747845 4.183045 2.167332 5.200546 1.097204 7.571676 8.920801 2.149510 10.077404 4.875951 13.779961 2.534300 3.049594 4.700737 4.384004 3.069662 2.529159 5.100928 5.348607 1.750954 0.000000 10.213690 6.494818 8.829244 4.936363 10.396310 10.568396 6.830476 7.142317 1.019519 4.111236 2.676092 5.104791 2.041887 6.496016 2.042367 2.643457 7.593519 4.053850 11.344836 7.283913 4.325490 4.629370 2.989125 2.495023 5.255941 5.013375 2.411669 2.947127 6.847790 6.651422 0.000000 11.475294 5.289563 9.936899 4.053354 11.951813 11.772792 5.792129 5.395724 2.102226 5.076599 4.072163 6.454681 2.649038 7.560239 1.096733 2.149583 8.912916 2.751558 12.313203 6.562404 5.269298 4.961386 4.259677 4.625271 6.567446 6.812417 3.000444 2.413662 7.499962 7.686727 2.950633 0.000000 11.499727 5.271247 9.969911 4.040787 11.779257 11.977413 5.369691 5.777910 2.104001 5.099051 4.080402 6.471314 2.653174 7.592941 1.096915 2.153474 8.931460 2.739129 12.356472 6.547304 4.993299 5.295166 4.614416 4.277366 6.808691 6.586938 2.426971 2.998155 7.746617 7.526936 2.411261 1.772861 0.000000 12.649700 4.191026 11.243419 2.628472 13.013701 12.808554 5.042494 4.578932 2.704562 6.449290 5.055954 7.532625 4.061041 8.890431 2.168903 1.097744 10.031816 2.151120 13.740359 4.874964 6.825813 6.567277 4.915342 5.258940 7.423041 7.673668 4.619374 4.254978 8.985173 9.175764 2.995114 2.503513 3.069659 0.000000 12.659922 4.180529 11.262183 2.616184 12.844518 12.981518 4.572838 5.032692 2.693170 6.458147 5.050085 7.534449 4.057103 8.908332 2.169112 1.097864 10.035962 2.148303 13.769959 4.859481 6.611858 6.814061 5.206766 4.943509 7.620326 7.462211 4.271254 4.605297 9.181910 9.036526 2.452337 3.066921 2.520354 1.751363 0.000000 2.862810 13.967126 2.059985 12.425585 3.556499 2.851919 14.407001 14.269666 7.625773 4.198518 5.191137 2.770658 6.597219 2.162744 8.925084 10.044058 1.095515 11.396390 4.310812 14.791687 4.726477 4.400203 5.069240 5.344149 2.560815 3.080595 6.950571 6.723307 2.509372 3.063224 7.724832 9.030894 9.211473 9.983676 10.131519 0.000000 2.863124 13.977051 2.060489 12.443719 2.852165 3.556382 14.252688 14.428891 7.638094 4.186621 5.198380 2.780472 6.587836 2.162970 8.926601 10.063348 1.095479 11.403012 4.311422 14.818109 4.356326 4.720090 5.390041 5.064727 3.135472 2.545689 6.697718 6.930783 3.064754 2.498515 7.558779 9.194749 9.030226 10.168221 10.007882 1.781001 0.000000 14.002865 2.862361 12.483352 2.059704 14.271795 14.431020 2.851184 3.556208 4.106504 7.585762 6.451623 8.924027 5.064556 10.098002 2.768030 2.163636 11.414884 1.095625 14.880784 4.310345 7.525198 7.724619 6.793365 6.576626 9.159908 9.005368 4.958830 5.265289 10.221526 10.058535 4.260645 3.107603 2.532160 3.064886 2.505207 11.634171 11.495360 0.000000 14.004910 2.863249 12.478164 2.060494 14.437675 14.283697 3.556444 2.852444 4.121686 7.589804 6.465943 8.932966 5.078901 10.093854 2.777277 2.163383 11.422151 1.095500 14.865743 4.311381 7.729649 7.516901 6.577041 6.828959 9.003063 9.193745 5.278921 4.969424 10.054825 10.198628 4.605204 2.555943 3.098790 2.501392 3.062417 11.513583 11.647801 1.781242 0.000000 2.365815 17.273067 2.725069 15.858391 3.527398 2.808331 17.589042 17.435539 11.082357 7.266889 8.681833 6.298057 9.776008 4.843151 12.146447 13.489739 4.091519 14.649667 1.091561 18.348784 7.351763 7.104767 8.804308 9.001687 6.496187 6.738597 9.855223 9.644975 4.590598 4.934444 11.326156 12.054317 12.235103 13.563633 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0.96167 1.15235 1.34603 0.19654 0.42540 0.50087 1.13232 0.85935 0.93191 0.95685 0.96133 1.15194 1.34707 0.19761 0.42304 0.50099 1.13256 0.85903 0.96024 1.01362 1.19613 1.21654 0.99118 0.45260 0.43294 0.29245 1.13256 0.85903 0.96030 1.01370 1.19718 1.19037 1.01618 0.45312 0.41285 0.31159 1.13256 0.85903 0.96028 1.01343 1.19494 1.21177 0.99715 0.45115 0.42994 0.29703 1.13256 0.85903 0.96044 1.01349 1.19469 1.19974 1.00903 0.45063 0.42057 0.30594 1.15935 0.83093 0.83838 0.76274 0.90488 1.00538 1.14640 0.06187 0.21775 0.31043 1.17426 0.81422 0.72510 0.60379 0.86401 0.88539 0.92616 0.04655 0.13412 0.20527 1.17426 0.81417 0.72475 0.60755 0.86293 0.88545 0.92855 0.06225 0.14692 0.18922 1.17425 0.81423 0.72468 0.60713 0.86149 0.88780 0.92899 0.05409 0.13458 0.19752 1.17428 0.81421 0.73214 0.60956 0.83242 0.87590 0.94592 0.03125 0.12486 0.26510 1.17424 0.81419 0.72597 0.60324 0.85384 0.88976 0.94014 0.04181 0.12943 0.21536 1.17427 0.81425 0.73166 0.60953 0.82631 0.88187 0.95102 0.02917 0.11674 0.23935 1.17424 0.81417 0.72609 0.60707 0.84935 0.89063 0.94606 0.05885 0.13400 0.20370 1.17433 0.81416 0.74573 0.60212 0.76117 0.87018 0.98979 0.01067 0.10876 0.20257 1.17432 0.81420 0.74522 0.59743 0.76988 0.86211 0.99091 0.01317 0.10240 0.18628 1.17410 0.81425 0.73450 0.75806 0.93564 0.86207 0.98755 0.18386 0.11203 0.20983 1.17410 0.81425 0.73453 0.75834 0.94002 0.85693 0.98842 0.18658 0.10820 0.21044 0.51873 0.28214 0.51854 0.28042 0.51593 0.26281 0.51906 0.29416 0.51811 0.27647 0.51825 0.28042 0.52296 0.29145 0.52076 0.26399 0.51606 0.26305 0.51627 0.26453 0.51342 0.25143 0.51994 0.26618 0.52219 0.29512 0.51287 0.24517 0.51582 0.27881 0.51888 0.24682 0.51887 0.24755 0.51872 0.25339 0.51848 0.25085 0.50211 0.21982 0.50213 0.21979 0.50211 0.22001 0.50198 0.21882 0.50203 0.21958 0.50206 0.21999 -0.0574 -0.6151 -0.7520 0.9732 -169.9809 -138.2287 -148.4981 58.5602 -2.9273 -2.1970 -17.7450 14.0072 3.7378 58.5602 -2.9273 -2.1970 -1.0847 1.4406 2.6097 8.3704 -0.2948 25.9245 0.6920 -0.2949 -1.4616 1.7343 -35582.3298 -586.7769 -451.9909 5287.5218 -90.1881 46.7022 -1.3263 -2.0905 -0.4343 -6036.4911 -6948.1536 -164.9844 -22.5186 3.7397 127.9967 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.25079999999986 AuxInfo=1/0/N:19,20,10,12,11,14,16,13,15,17,18,9,5,6,7,8,3,4,1,2/E:(13,14)(15,16)/CRV:13.1,14.1,15.1,16.1/rA:45SSOOO1O1O1O1NCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;;s10;s10;s9s11;s12;s9;s15;s3s14;s4s16;s1;s2;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 17.003263 0.000000 1.868816 15.369602 0.000000 15.258803 1.871372 13.670191 0.000000 1.619606 17.313497 2.857624 15.553309 0.000000 1.619899 17.260960 2.858179 15.484186 2.799699 0.000000 17.407073 1.619792 15.751177 2.859636 17.616562 17.803210 0.000000 17.362285 1.619856 15.683163 2.859817 17.811999 17.563950 2.799634 0.000000 10.413842 6.591852 8.801326 4.875008 10.749510 10.733183 7.075745 7.088439 0.000000 6.684731 10.402301 4.977036 8.735518 7.166130 7.168158 10.794861 10.744541 3.873110 0.000000 7.925719 9.078676 6.331105 7.347206 8.298815 8.278894 9.529801 9.514586 2.488171 1.544930 0.000000 5.353749 11.650197 3.805772 9.910491 5.795760 5.771634 12.081455 12.051221 5.060332 1.545404 2.572186 0.000000 9.243687 7.842713 7.549128 6.218378 9.654886 9.654679 8.245456 8.207917 1.479481 2.572226 1.541076 3.950796 0.000000 4.141424 12.967009 2.404834 11.277463 4.767852 4.770199 13.354018 13.294464 6.406778 2.572650 3.953523 1.548318 5.144871 0.000000 11.718632 5.354715 10.041337 3.798879 12.085397 12.075535 5.797001 5.777641 1.476106 5.064687 3.841946 6.387869 2.494406 7.636626 0.000000 12.878550 4.138549 11.276665 2.397237 13.192259 13.144411 4.765131 4.769808 2.478646 6.339963 4.957437 7.525988 3.838110 8.882096 1.545476 0.000000 2.808914 14.195666 1.484905 12.450434 3.417352 3.384525 14.614510 14.575319 7.606196 3.930099 5.118095 2.545932 6.462435 1.534825 8.923810 10.069696 0.000000 14.234057 2.810281 12.576989 1.483553 14.573307 14.537631 3.419206 3.384773 3.842763 7.603493 6.319158 8.886923 5.037758 10.172722 2.546101 1.534678 11.430973 0.000000 1.895712 18.051477 2.741746 16.377109 2.892387 2.893811 18.409090 18.314984 11.509049 7.653175 9.053903 6.546048 10.214000 5.103726 12.707348 13.982440 4.148514 15.249513 0.000000 17.842303 1.895847 16.307182 2.741963 18.099878 17.994895 2.893454 2.895166 7.547347 11.415209 9.982817 12.520499 8.931974 13.930482 6.538989 5.095049 15.042087 4.147519 19.028902 0.000000 6.845924 10.540399 5.091371 8.947939 7.202435 7.557817 10.772295 10.928942 4.171917 1.109754 2.183477 2.180276 2.804838 2.801165 5.210431 6.574981 4.220453 7.740227 7.666997 11.658396 0.000000 6.854191 10.498881 5.083882 8.894894 7.559074 7.242615 10.972488 10.673419 4.171831 1.109682 2.180743 2.180074 2.805230 2.796302 5.201632 6.537567 4.222461 7.707166 7.648596 11.584984 1.777407 0.000000 8.029985 9.102954 6.536007 7.322356 8.497318 8.164628 9.727318 9.478906 2.705323 2.189421 1.107150 2.816888 2.164490 4.256541 4.092681 5.000096 5.252545 6.422387 9.253217 9.867675 3.103453 2.541944 0.000000 8.002618 9.170855 6.522777 7.406242 8.160657 8.425285 9.521188 9.785662 2.723579 2.178754 1.111197 2.797830 2.177362 4.241901 4.123095 5.068291 5.230715 6.482005 9.249625 9.972844 2.535890 3.095468 1.778312 0.000000 5.487593 11.677042 4.118095 9.898905 6.057291 5.586562 12.245784 12.031805 5.173449 2.179128 2.795313 1.109232 4.234679 2.185999 6.547088 7.559720 2.779928 8.967632 6.803485 12.436102 3.094487 2.534863 2.583893 3.116697 0.000000 5.472017 11.719610 4.121009 9.952275 5.601396 5.985694 12.071585 12.263648 5.178639 2.179393 2.802223 1.109541 4.237730 2.186271 6.558367 7.597556 2.772074 9.000888 6.817506 12.510718 2.531327 3.094615 3.143779 2.568730 1.777710 0.000000 9.340666 8.052986 7.600644 6.545265 9.667552 9.928979 8.244759 8.467816 2.174650 2.779783 2.183852 4.226369 1.120858 5.239337 2.803156 4.247490 6.625318 5.268585 10.196637 9.274345 2.548095 3.096315 3.091744 2.554856 4.761345 4.426418 0.000000 9.393909 7.932702 7.650219 6.398636 9.977151 9.729830 8.446933 8.076734 2.103844 2.826319 2.176486 4.257980 1.108641 5.289095 2.726436 4.113986 6.668194 5.155892 10.244049 9.104711 3.167148 2.604548 2.499979 3.092591 4.435151 4.789322 1.786596 0.000000 4.395805 13.058203 2.610649 11.413597 5.328496 4.861771 13.513490 13.251066 6.604671 2.819125 4.254410 2.188346 5.281447 1.106612 7.743402 9.036842 2.166290 10.264827 5.088127 14.080714 3.148984 2.587074 4.454556 4.787676 2.537375 3.102656 5.433838 5.191101 0.000000 4.385720 13.089874 2.621536 11.454550 4.813551 5.327132 13.348237 13.454984 6.603328 2.812239 4.254909 2.189467 5.276470 1.106552 7.745748 9.063056 2.166130 10.287083 5.111804 14.142179 2.584735 3.129343 4.800230 4.447856 3.103199 2.545913 5.132564 5.488685 1.782248 0.000000 10.436852 6.729379 8.904805 4.965673 10.622715 10.795104 7.102566 7.440700 1.030582 4.124883 2.668223 5.134877 2.086708 6.551025 2.085069 2.680726 7.643559 4.109168 11.630778 7.538845 4.354245 4.657867 2.951654 2.462715 5.289211 5.030064 2.553470 2.976361 6.910642 6.710050 0.000000 11.809178 5.524183 10.086257 4.131875 12.315491 12.113863 6.105691 5.629180 2.100077 5.167956 4.118208 6.557568 2.701525 7.703658 1.108274 2.182318 9.047236 2.809484 12.697758 6.819221 5.374857 5.064983 4.273243 4.654242 6.662290 6.904219 3.086797 2.460867 7.650925 7.854668 2.975714 0.000000 11.954872 5.445673 10.241375 4.101166 12.248515 12.451414 5.575459 5.951224 2.175448 5.313093 4.250936 6.701097 2.830835 7.854817 1.120953 2.191066 9.194144 2.746828 12.862029 6.797218 5.221402 5.509572 4.744759 4.426081 7.030315 6.810352 2.678124 3.167177 8.006845 7.805408 2.535681 1.786822 0.000000 12.836526 4.409034 11.286405 2.619365 13.220144 12.966082 5.339134 4.877519 2.714344 6.445889 5.021934 7.528505 4.085201 8.923377 2.172685 1.104007 10.041067 2.175212 13.996867 5.096316 6.856644 6.575138 4.819215 5.214655 7.400071 7.657207 4.736699 4.235175 9.027299 9.235364 3.003481 2.499045 3.098650 0.000000 12.908077 4.374870 11.371553 2.609034 13.089716 13.212458 4.801218 5.320058 2.720564 6.517452 5.071704 7.592034 4.140418 9.002890 2.186410 1.107615 10.110723 2.163676 14.096466 5.095199 6.703745 6.890275 5.169638 4.937194 7.662345 7.501210 4.468883 4.667138 9.288064 9.150908 2.482412 3.099348 2.570057 1.783237 0.000000 3.012359 14.260352 2.129995 12.484372 3.811275 3.012238 14.792917 14.600456 7.723636 4.254278 5.274280 2.813099 6.678625 2.192132 9.079169 10.137549 1.107307 11.535658 4.500612 15.015856 4.787631 4.446180 5.173349 5.449563 2.589461 3.137044 7.015056 6.819039 2.526545 3.096696 7.790895 9.162312 9.476197 9.988049 10.207149 0.000000 2.988038 14.299452 2.131092 12.532917 3.030238 3.723179 14.648611 14.797164 7.732025 4.254950 5.284095 2.822824 6.681730 2.191058 9.089332 10.171372 1.107597 11.564706 4.513359 15.086005 4.433512 4.789648 5.489700 5.160493 3.165659 2.591890 6.785734 7.057107 3.095829 2.516735 7.621827 9.342535 9.310733 10.190445 10.091805 1.811388 0.000000 14.440207 2.986623 12.755400 2.130120 14.710581 14.860651 3.029751 3.718956 4.177387 7.794483 6.589096 9.126566 5.243011 10.357212 2.826816 2.194149 11.654223 1.107808 15.400191 4.511903 7.773967 7.954590 6.865764 6.675870 9.335386 9.186322 5.239051 5.450464 10.494502 10.354060 4.346453 3.213002 2.565422 3.103779 2.516917 11.859636 11.741623 0.000000 14.388700 3.016585 12.690814 2.129596 14.842339 14.652678 3.817102 3.015423 4.182086 7.744621 6.561585 9.085413 5.207470 10.298988 2.819238 2.193653 11.605976 1.107415 15.319968 4.501307 7.917855 7.688802 6.614142 6.898700 9.131188 9.329077 5.479592 5.086878 10.272016 10.440959 4.678182 2.629176 3.102065 2.535142 3.096414 11.682325 11.841316 1.811248 0.000000 2.437666 17.820421 2.823715 16.171769 3.772550 3.020051 18.238387 17.990481 11.339111 7.493090 8.919999 6.480415 10.018172 5.014983 12.494049 13.789528 4.231876 15.023211 1.097272 18.829047 7.577897 7.333181 9.062931 9.244235 6.661225 6.922939 10.050659 9.932059 4.764184 5.127720 11.554512 12.391999 12.690536 13.763046 13.987174 4.460688 4.838518 15.214591 15.017467 0.000000 2.438373 19.086363 3.725341 17.393928 3.133032 3.137606 19.451308 19.365139 12.525654 8.687171 10.056177 7.519116 11.255415 6.122023 13.749529 15.000532 5.047460 16.289179 1.098546 20.028769 8.718258 8.706154 10.221569 10.212587 7.723336 7.730642 11.253061 11.302518 6.138363 6.153599 12.618663 13.755320 13.916240 14.995885 15.090791 5.302134 5.306743 16.449140 16.373455 1.829090 0.000000 2.437760 17.848410 2.819710 16.209899 3.021072 3.773438 18.114508 18.143509 11.344190 7.486806 8.927241 6.489997 10.013133 5.008858 12.495045 13.814241 4.245567 15.040506 1.097336 18.889583 7.343447 7.533416 9.255686 9.083514 6.920328 6.705830 9.877705 10.085525 5.074424 4.779972 11.445022 12.515616 12.555754 13.914878 13.906806 4.840095 4.509205 15.113858 15.133121 1.825810 1.828982 0.000000 17.548087 2.438012 16.042059 2.824455 17.868432 17.607386 3.773617 3.020900 7.390039 11.208562 9.764921 12.265477 8.782051 13.687525 6.473468 5.007126 14.762746 4.230905 18.759468 1.097286 11.551231 11.328227 9.533926 9.816311 12.089404 12.304988 9.247769 8.887094 13.795033 13.980713 7.444761 6.667269 6.904171 4.773475 5.114109 14.660554 14.850141 4.837182 4.459928 18.523560 19.747577 18.680988 0.000000 18.913872 2.438338 17.362392 3.725980 19.175199 19.075343 3.133401 3.140367 8.583350 12.450224 11.035760 13.583133 9.943650 14.978848 7.514280 6.114372 16.110774 5.047201 20.078479 1.098507 12.667432 12.598199 10.937269 11.036269 13.510890 13.581530 10.246729 10.086319 15.113308 15.171649 8.591857 7.746465 7.708048 6.147839 6.136839 16.093758 16.160743 5.305189 5.304632 19.868933 21.085315 19.926490 1.829224 0.000000 17.567847 2.437750 16.076526 2.817834 17.732381 17.754138 3.022690 3.774172 7.373602 11.231436 9.765772 12.275864 8.796716 13.716457 6.477146 4.996218 14.778893 4.242819 18.810564 1.097323 11.446526 11.504744 9.686724 9.636148 12.219581 12.171341 9.107541 9.100951 13.951457 13.905200 7.217281 6.928411 6.689533 5.077119 4.758836 14.776631 14.744561 4.507598 4.838926 18.672239 19.793759 18.653885 1.825633 1.828983 0.000000 1.4778408 0.0322508 0.0321434 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= 215 216 219 219 220 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 15931 NPrTT= 77521 LenC2= 10049 LenP2D= 30160. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 1.91D-03 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 216 217 219 219 221 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1733.52275225894 -1733.89298921576 -0.370236956826 -1734.23812249862 -0.345133282859 -1732.41609749533 1.822025003294 -1734.36209203650 -1.945994541173 -1734.54808958893 -0.185997552433 -1734.56169914728 -0.013609558349 -1734.56285574105 -0.001156593767 -1734.56310083961 -0.000245098556 -1734.56312123539 -0.000020395787 -1734.56342132729 -0.000300091896 -1734.56342101687 0.000000310423 -1734.56342167359 -0.000000656721 -1734.56342179672 -0.000000123136 -1734.56342182941 -0.000000032689 -1734.56342183126 -0.000000001846 -1734.56342183124 0.000000000019 -1734.56342183122 0.000000000018 -1734.56342183 18 1.731720883232e+03 -7.609070409614e+03 2.381089962257e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284896. IVT= 234632 IEndB= 234632 NGot= 4160749568 MDV= 3529981621 LenX= 3529981621 LenY= 3529910424 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.26002081e-02 -2.42000185e-01 -2.95848313e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 16 8 8 8 8 8 8 7 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 1 -0.014485508 -0.106029327 0.006620610 0.011951479 0.106249396 0.003474867 0.054141877 -0.061744985 0.003373355 -0.057304179 0.060217429 0.001763465 -0.027103901 0.081141113 -0.160144930 -0.025322828 0.100059084 0.149299532 0.028600799 -0.085567374 -0.157702394 0.028865638 -0.094233767 0.152118929 -0.001532827 0.003411681 0.012767717 0.003236317 0.006520810 -0.001272948 0.001433638 -0.002384074 0.002189918 -0.001697466 -0.005203157 0.000182674 -0.012556556 0.005276189 0.002151654 -0.006976624 -0.003076472 -0.000206859 0.010227475 0.007015027 0.001437178 0.008465619 0.004986884 0.002111197 0.025249817 0.017721000 -0.000801791 -0.024491549 -0.019126939 -0.001556320 -0.017103804 -0.036770537 0.002360408 0.015908614 0.037412028 0.000998897 -0.000794438 -0.005609537 -0.005800241 -0.000329428 -0.005141395 0.005979889 0.002048591 0.003930833 0.004677257 -0.000226375 0.005519374 -0.006367857 0.001002583 0.005330774 0.005507752 0.000533786 0.005152608 -0.005949922 -0.003179438 -0.012414871 -0.010105347 0.002336730 -0.003849141 0.005432379 -0.000411909 -0.002361311 0.006233347 -0.000276397 -0.003086097 -0.005994876 0.000149162 0.009157568 -0.005813773 -0.002843480 -0.003876563 0.005202987 0.003873434 -0.012461691 -0.009952933 -0.002012054 0.001140661 0.004900514 -0.000129278 0.003019569 -0.006356760 0.001509144 0.006288195 0.006556920 0.001425975 0.005436460 -0.007287564 -0.000866254 -0.006003677 -0.007063438 -0.001190961 -0.006094199 0.006797152 0.001267206 -0.002297937 0.003365020 -0.004357866 0.002920195 -0.000156542 0.001217194 -0.002708045 -0.003081961 -0.001327668 0.002396463 0.003294477 0.004370292 -0.002847226 -0.000077346 -0.001294582 0.002584979 -0.003104295 0.160144930 0.036120852 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1734.71644018917 -1734.71645738175 -0.000017192576 -1734.71644925129 0.000008130455 -1734.71645788057 -0.000008629281 -1734.71645818051 -0.000000299941 -1734.71645819205 -0.000000011536 -1734.71645819426 -0.000000002216 -1734.71645819487 -0.000000000601 -1734.71645819487 -0.000000000008 -1734.71645819483 0.000000000039 -1734.71645819 10 1.728160695619e+03 -7.444880476069e+03 2.302427691666e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284896. IVT= 234632 IEndB= 234632 NGot= 4160749568 MDV= 3529981621 LenX= 3529981621 LenY= 3529910424 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.314850 -88.314717 -18.807053 -18.806588 -18.784122 -18.784043 -18.783617 -18.783540 -13.984857 -9.964968 -9.964718 -9.959449 -9.957723 -9.930132 -9.922755 -9.908520 -9.908469 -9.905131 -9.900967 -9.897577 -7.905819 -7.905662 -5.925451 -5.925287 -5.924394 -5.924247 -5.922939 -5.922786 -0.999901 -0.999659 -0.922566 -0.921739 -0.897515 -0.897106 -0.827828 -0.743609 -0.738211 -0.731747 -0.712371 -0.690138 -0.644513 -0.615858 -0.597504 -0.578711 -0.560269 -0.545930 -0.535137 -0.525917 -0.480236 -0.478141 -0.450885 -0.449098 -0.448370 -0.447751 -0.442271 -0.439782 -0.428544 -0.419162 -0.417428 -0.414535 -0.410312 -0.396876 -0.396326 -0.385199 -0.380159 -0.373463 -0.365801 -0.353144 -0.343939 -0.340268 -0.333947 -0.321380 -0.319876 -0.309346 -0.299006 -0.298755 -0.292782 -0.287033 -0.268202 -0.265986 -0.264730 -0.264196 -0.261005 -0.259367 -0.256587 -0.256155 -0.241240 -0.240686 -0.173702 -0.121878 -0.121032 -0.063540 -0.062800 -0.017587 -0.017347 0.013274 0.013801 0.052569 0.053038 0.058613 0.075733 0.080376 0.083269 0.093117 0.093250 0.095675 0.106810 0.117470 0.124111 0.132759 0.136968 0.138605 0.138969 0.140097 0.141873 0.148107 0.155442 0.162087 0.166747 0.169008 0.175379 0.180103 0.184177 0.186411 0.193320 0.195480 0.208418 0.212487 0.215060 0.218371 0.220143 0.224096 0.225151 0.226604 0.229986 0.231632 0.236579 0.242253 0.249964 0.265146 0.271184 0.282005 0.285652 0.287491 0.295241 0.306827 0.308770 0.317695 0.327281 0.332570 0.342312 0.360860 0.365787 0.373000 0.385504 0.400199 0.419894 0.437804 0.444200 0.446692 0.456646 0.468424 0.480129 0.490782 0.492494 0.506506 0.519105 0.521045 0.541659 0.566937 0.574452 0.585375 0.614980 0.615593 0.629586 0.644673 0.646893 0.669521 0.677276 0.681472 0.683850 0.722407 0.738104 0.738769 0.752177 0.763149 0.763625 0.780967 0.798472 0.807891 0.819511 0.821580 0.823183 0.830660 0.839509 0.871331 0.894052 0.904725 0.911566 0.943125 0.958193 0.966013 0.972705 0.979733 0.990331 1.000312 1.002078 1.020507 1.025040 1.026466 1.030763 1.033600 1.037801 1.043472 1.072763 1.079746 1.087575 1.102001 1.112143 1.122979 1.129110 1.147846 1.155624 1.163464 1.173818 1.195295 1.210885 1.236489 1.284302 1.342123 1.354333 1.359467 1.419088 1.428737 1.469934 1.576175 1.652601 1.654374 5.031114 5.031573 5.034462 5.036544 5.116083 5.116508 7.208903 7.211106 22.464283 22.494015 22.494585 22.495021 22.540903 22.573080 22.592091 22.625618 22.637951 22.658762 22.672734 31.514529 41.388245 41.388936 41.397561 41.398841 41.474647 41.475833 191.426996 191.429838 121.098401 121.098408 29.118498 29.118490 29.118925 29.118931 29.118928 29.118922 22.048853 15.953768 15.953769 15.959199 15.958960 15.959326 15.959070 15.957370 15.956880 15.958314 15.958261 15.957564 18.407055 18.407088 17.470136 17.470175 17.475132 17.475159 17.476666 17.476681 2.576016 2.575849 2.671929 2.674544 2.874769 2.874564 1.737940 1.557946 1.843636 1.677615 1.507859 1.532099 1.643237 2.046461 2.420043 2.298162 1.735493 1.313879 1.336963 1.263142 1.798205 1.815279 1.069178 1.942482 1.784143 1.445989 1.454079 1.282588 1.054563 1.197919 1.260962 1.308662 1.218631 2.061261 2.030038 1.274062 1.509692 1.170036 1.556458 1.832955 1.538725 1.710378 1.363671 1.386458 1.311622 1.149422 1.265709 1.123892 1.657155 1.032584 2.273839 2.207972 2.125697 2.126966 2.191039 2.173327 2.315076 2.314549 2.397461 2.396472 1.640079 3.414683 3.417301 2.997246 2.995039 2.640155 2.641319 2.921762 2.922851 1.742452 1.646477 1.229798 0.950920 1.122728 1.166646 1.029835 1.165795 1.195878 1.343457 1.272577 1.224813 1.204767 1.193439 1.175641 1.097595 1.223706 1.272943 1.248863 1.484275 1.311756 1.244002 1.362154 1.491826 1.398924 1.229128 1.152497 1.353959 1.376703 1.458864 1.436055 1.476297 1.329432 1.397893 1.441742 1.455119 1.524626 1.378261 1.584917 1.555903 1.533591 1.578513 1.594752 1.707384 1.165784 1.078587 1.111368 1.057290 1.587764 1.500001 1.564243 1.481372 1.760912 1.984376 1.835627 2.038842 1.771326 1.980732 2.527175 2.362786 2.380300 2.159840 2.225201 2.707249 2.556869 2.736137 2.803734 2.297539 2.027793 2.403211 2.416149 1.723383 2.466663 2.698455 2.304968 2.491467 2.481968 2.234791 2.518196 2.516870 2.358715 2.486965 2.542706 2.610946 2.506054 2.726096 2.727662 2.615010 2.687702 2.698247 2.671313 2.556740 2.632467 2.707877 2.706119 2.814469 2.809812 3.021661 2.903357 3.003200 2.987234 2.946712 3.039822 3.153178 2.693606 2.854885 3.091076 3.037498 2.996815 2.873465 2.579216 2.692203 2.708623 2.629343 2.588910 2.855928 2.819734 2.749990 2.512723 2.878249 2.731695 2.678715 2.600882 2.650963 2.687240 2.591878 2.561809 2.650049 2.824287 2.840582 2.770446 3.029246 3.033570 4.831880 4.753603 4.583832 4.649338 3.246516 3.525467 4.945883 4.916218 13.843374 13.842842 13.879394 13.878915 13.801065 13.801382 29.679157 29.681333 57.409530 57.399934 57.395179 57.404499 57.408566 57.400309 57.405630 57.392168 57.381583 57.380920 57.371933 80.072770 105.857890 105.857860 105.856344 105.856288 105.847975 105.847844 495.192341 495.195398 1.728160695619D+03 PT3464.500S 2017-05-10T11:07:21.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 S S O O O O O O N 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 H 1.216194 1.215095 -0.463446 -0.462408 -0.547292 -0.546882 -0.547275 -0.546115 -0.238110 -0.378877 -0.396051 -0.384775 -0.405636 -0.387976 -0.374180 -0.404158 -0.279492 -0.255928 -0.771881 -0.771812 0.199137 0.201049 0.221268 0.186777 0.205428 0.201331 0.185597 0.215248 0.220886 0.219207 0.235151 0.213885 0.182691 0.241959 0.205377 0.234295 0.233579 0.227891 0.230671 0.278072 0.278089 0.277877 0.279196 0.278388 0.277956 0.00000 -18.78404 -18.78362 -18.78354 -13.98486 -9.96497 -9.96472 -9.95945 -9.95772 -9.93013 -9.92276 -9.90852 -9.90847 -9.90513 -9.90097 -9.89758 -7.90582 -7.90566 -5.92545 -5.92529 -5.92439 -5.92425 -5.92294 -5.92279 -0.99990 -0.99966 -0.92257 -0.92174 -0.89751 -0.89711 -0.82783 -0.74361 -0.73821 -0.73175 -0.71237 -0.69014 -0.64451 -0.61586 -0.59750 -0.57871 -0.56027 -0.54593 -0.53514 -0.52592 -0.48024 -0.47814 -0.45088 -0.44910 -0.44837 -0.44775 -0.44227 -0.43978 -0.42854 -0.41916 -0.41743 -0.41453 -0.41031 -0.39688 -0.39633 -0.38520 -0.38016 -0.37346 -0.36580 -0.35314 -0.34394 -0.34027 -0.33395 -0.32138 -0.31988 -0.30935 -0.29901 -0.29876 -0.29278 -0.28703 -0.26820 -0.26599 -0.26473 -0.26420 -0.26101 -0.25937 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 0.74109 1.22731 0.97802 1.00537 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0.49990 0.21155 0.50057 0.21805 0.49986 0.21140 0.49979 0.21072 0.50057 0.21800 0.49983 0.21122 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 S S O O O O O O N 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 H 1.054260 1.053514 -0.418227 -0.417043 -0.518057 -0.518960 -0.518240 -0.518478 -0.275372 -0.362997 -0.391729 -0.373274 -0.375028 -0.381919 -0.353695 -0.395189 -0.274725 -0.255525 -0.731427 -0.731399 0.192771 0.193780 0.220223 0.182109 0.199311 0.195582 0.179714 0.210554 0.217386 0.216973 0.240035 0.209464 0.178599 0.239886 0.205101 0.228683 0.226858 0.222744 0.225191 0.288550 0.281378 0.288739 0.289497 0.281430 0.288951 0.00000 -1.83341688e-01 -2.41664425e-01 -7.27349102e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4660 -0.6142 -0.1849 0.7929 -157.4148 -138.3843 -148.8698 68.1661 -1.6168 -1.3652 -9.1918 9.8387 -0.6469 68.1661 -1.6168 -1.3652 -115.8961 -12.5766 7.0336 36.7288 1.9034 73.8690 -1.1388 -7.0517 -1.0202 10.9543 -35541.1792 -681.0035 -505.9847 6435.0433 25.6650 145.1313 -4.7112 16.9342 -3.2341 -6359.6002 -7329.0448 -190.1579 17.2370 11.1738 150.5866 0 -1734.7164582 6.643E-9 2.556E-5 -6.8338865,7.314833,-0.4809466,50.6798137,-1.2020235,-1.0149916 C01 [X(C11H25N1O6S2)] -0.1833417 -0.2416644 -0.0727349 @ 0.000019425 -0.000118566 -0.000009572 -0.000003864 0.000101608 -0.000004518 0.000003724 0.000003804 -0.000043618 -0.000032755 0.000003234 -0.000029988 -0.000014277 0.000022712 -0.000057939 0.000013965 0.000067074 0.000075400 0.000012665 -0.000026938 -0.000061735 -0.000000660 -0.000063656 0.000072097 0.000000693 0.000037750 0.000008883 0.000002164 0.000038463 -0.000004397 -0.000021246 -0.000019559 0.000007510 0.000002864 -0.000026750 0.000001927 -0.000034767 -0.000037198 -0.000031792 0.000029791 -0.000014891 -0.000001960 0.000027490 -0.000029326 -0.000027658 -0.000017002 0.000016136 -0.000001642 -0.000064255 0.000028731 0.000037629 0.000063889 -0.000009994 0.000026436 -0.000014559 0.000037404 0.000004119 0.000020259 -0.000032740 0.000004810 -0.000001858 -0.000006758 0.000004048 -0.000003773 -0.000004597 -0.000003811 0.000004287 -0.000002021 -0.000003716 0.000004705 0.000002368 0.000006676 -0.000000267 0.000005039 -0.000003565 0.000002668 0.000001758 0.000003326 0.000005697 0.000017928 0.000020673 0.000009505 0.000006788 -0.000001456 0.000000720 0.000008885 -0.000002617 -0.000001975 0.000013631 0.000000080 0.000005911 -0.000006131 -0.000001213 -0.000002586 0.000004427 0.000001165 -0.000013476 0.000015537 0.000020778 -0.000006364 -0.000014062 0.000002563 0.000005403 -0.000014040 0.000001080 0.000001789 -0.000011418 -0.000002818 0.000007481 -0.000012582 0.000001481 -0.000005829 0.000009819 0.000002268 -0.000002422 0.000011538 -0.000002726 0.000002197 0.000002811 -0.000005552 0.000009337 -0.000010834 -0.000005959 0.000007919 0.000002445 0.000002712 -0.000003091 -0.000005320 -0.000002305 -0.000010967 0.000010163 -0.000002138 -0.000008555 -0.000002672 0.000007032 306.25079999999986 AuxInfo=1/0/N:19,20,10,12,11,14,16,13,15,17,18,9,5,6,7,8,3,4,1,2/E:(13,14)(15,16)/CRV:13.1,14.1,15.1,16.1/rA:45SSOOO1O1O1O1NCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;;s10;s10;s9s11;s12;s9;s15;s3s14;s4s16;s1;s2;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000043697 EM64L-G09RevD.01 10-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C11H25NO6S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 306.25079999999986 0 1 AuxInfo=1/0/N:19,20,10,12,11,14,16,13,15,17,18,9,5,6,7,8,3,4,1,2/E:(13,14)(15,16)/CRV:13.1,14.1,15.1,16.1/rA:45SSOOO1O1O1O1NCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;;s10;s10;s9s11;s12;s9;s15;s3s14;s4s16;s1;s2;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11929.inp" -scrdir="/scratch/" chk=000043697-Freq.chk nprocshared=8 mem=31GB #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 000043697 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 32 32 16 16 16 16 16 16 14 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 1 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 0 0 0 0 0 0 0 0 2 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000120 0.000026 0.100935 0.025735 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.709165e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1679.5756182454 266 604 266 89 89 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 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.25079999999986 AuxInfo=1/0/N:19,20,10,12,11,14,16,13,15,17,18,9,5,6,7,8,3,4,1,2/E:(13,14)(15,16)/CRV:13.1,14.1,15.1,16.1/rA:45SSOOO1O1O1O1NCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;;s10;s10;s9s11;s12;s9;s15;s3s14;s4s16;s1;s2;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 17.003263 0.000000 1.868816 15.369602 0.000000 15.258804 1.871372 13.670192 0.000000 1.619606 17.313497 2.857624 15.553309 0.000000 1.619899 17.260960 2.858178 15.484187 2.799699 0.000000 17.407073 1.619792 15.751177 2.859636 17.616562 17.803209 0.000000 17.362285 1.619856 15.683163 2.859817 17.812000 17.563951 2.799634 0.000000 10.413842 6.591853 8.801326 4.875009 10.749510 10.733183 7.075745 7.088440 0.000000 6.684731 10.402302 4.977037 8.735519 7.166130 7.168157 10.794860 10.744542 3.873110 0.000000 7.925720 9.078677 6.331105 7.347206 8.298815 8.278895 9.529800 9.514587 2.488171 1.544931 0.000000 5.353749 11.650197 3.805772 9.910491 5.795760 5.771633 12.081454 12.051222 5.060332 1.545404 2.572186 0.000000 9.243687 7.842713 7.549128 6.218379 9.654886 9.654679 8.245456 8.207917 1.479482 2.572226 1.541076 3.950796 0.000000 4.141423 12.967009 2.404834 11.277464 4.767852 4.770199 13.354018 13.294465 6.406778 2.572650 3.953524 1.548318 5.144871 0.000000 11.718633 5.354715 10.041338 3.798879 12.085397 12.075535 5.797000 5.777641 1.476106 5.064688 3.841946 6.387869 2.494406 7.636627 0.000000 12.878550 4.138550 11.276665 2.397237 13.192259 13.144411 4.765131 4.769809 2.478646 6.339963 4.957436 7.525988 3.838110 8.882096 1.545475 0.000000 2.808914 14.195666 1.484906 12.450434 3.417353 3.384525 14.614509 14.575319 7.606195 3.930099 5.118095 2.545931 6.462434 1.534825 8.923810 10.069696 0.000000 14.234057 2.810282 12.576990 1.483553 14.573307 14.537631 3.419206 3.384774 3.842763 7.603493 6.319158 8.886923 5.037758 10.172723 2.546100 1.534678 11.430973 0.000000 1.895712 18.051477 2.741745 16.377110 2.892387 2.893811 18.409089 18.314984 11.509049 7.653175 9.053903 6.546048 10.214000 5.103725 12.707348 13.982440 4.148515 15.249513 0.000000 17.842303 1.895847 16.307183 2.741962 18.099878 17.994895 2.893454 2.895166 7.547347 11.415209 9.982816 12.520498 8.931974 13.930482 6.538988 5.095049 15.042086 4.147518 19.028902 0.000000 6.845924 10.540399 5.091372 8.947939 7.202436 7.557817 10.772294 10.928942 4.171916 1.109753 2.183476 2.180276 2.804838 2.801165 5.210431 6.574980 4.220453 7.740226 7.666997 11.658395 0.000000 6.854191 10.498881 5.083882 8.894895 7.559074 7.242615 10.972487 10.673419 4.171831 1.109682 2.180743 2.180073 2.805230 2.796303 5.201632 6.537567 4.222461 7.707166 7.648596 11.584984 1.777406 0.000000 8.029985 9.102955 6.536008 7.322357 8.497318 8.164628 9.727317 9.478906 2.705323 2.189422 1.107150 2.816888 2.164490 4.256542 4.092681 5.000096 5.252544 6.422387 9.253217 9.867674 3.103453 2.541944 0.000000 8.002619 9.170855 6.522778 7.406242 8.160657 8.425285 9.521187 9.785662 2.723578 2.178755 1.111197 2.797831 2.177362 4.241902 4.123095 5.068291 5.230715 6.482005 9.249625 9.972844 2.535890 3.095468 1.778312 0.000000 5.487593 11.677042 4.118096 9.898905 6.057292 5.586563 12.245784 12.031805 5.173448 2.179128 2.795313 1.109232 4.234679 2.186000 6.547088 7.559719 2.779928 8.967632 6.803485 12.436101 3.094487 2.534863 2.583893 3.116697 0.000000 5.472018 11.719610 4.121010 9.952275 5.601396 5.985695 12.071585 12.263648 5.178638 2.179393 2.802223 1.109541 4.237730 2.186272 6.558367 7.597556 2.772074 9.000887 6.817506 12.510718 2.531327 3.094615 3.143779 2.568730 1.777710 0.000000 9.340667 8.052986 7.600645 6.545266 9.667553 9.928979 8.244758 8.467816 2.174649 2.779784 2.183852 4.226370 1.120859 5.239338 2.803156 4.247490 6.625318 5.268585 10.196638 9.274345 2.548095 3.096316 3.091744 2.554857 4.761346 4.426419 0.000000 9.393909 7.932702 7.650219 6.398637 9.977151 9.729830 8.446933 8.076734 2.103844 2.826319 2.176485 4.257980 1.108640 5.289095 2.726436 4.113986 6.668194 5.155892 10.244049 9.104710 3.167147 2.604547 2.499979 3.092590 4.435150 4.789321 1.786596 0.000000 4.395805 13.058203 2.610650 11.413598 5.328496 4.861771 13.513490 13.251066 6.604671 2.819124 4.254410 2.188346 5.281447 1.106613 7.743402 9.036841 2.166290 10.264827 5.088127 14.080714 3.148984 2.587074 4.454556 4.787676 2.537375 3.102657 5.433839 5.191100 0.000000 4.385719 13.089875 2.621536 11.454551 4.813551 5.327132 13.348237 13.454985 6.603328 2.812239 4.254909 2.189467 5.276470 1.106552 7.745748 9.063056 2.166130 10.287083 5.111804 14.142178 2.584735 3.129344 4.800230 4.447856 3.103199 2.545913 5.132564 5.488685 1.782248 0.000000 10.436852 6.729379 8.904805 4.965674 10.622715 10.795104 7.102566 7.440701 1.030582 4.124882 2.668222 5.134876 2.086709 6.551025 2.085070 2.680727 7.643558 4.109169 11.630778 7.538845 4.354244 4.657866 2.951654 2.462714 5.289211 5.030063 2.553469 2.976361 6.910642 6.710050 0.000000 11.809178 5.524183 10.086258 4.131876 12.315492 12.113863 6.105691 5.629181 2.100077 5.167956 4.118208 6.557568 2.701525 7.703658 1.108274 2.182318 9.047235 2.809483 12.697758 6.819220 5.374856 5.064983 4.273243 4.654242 6.662290 6.904219 3.086797 2.460867 7.650925 7.854669 2.975714 0.000000 11.954872 5.445673 10.241375 4.101167 12.248515 12.451413 5.575458 5.951225 2.175448 5.313093 4.250936 6.701097 2.830835 7.854817 1.120953 2.191065 9.194143 2.746828 12.862029 6.797218 5.221401 5.509572 4.744759 4.426080 7.030315 6.810351 2.678123 3.167177 8.006845 7.805408 2.535681 1.786822 0.000000 12.836526 4.409034 11.286405 2.619365 13.220144 12.966082 5.339133 4.877519 2.714345 6.445890 5.021934 7.528505 4.085201 8.923378 2.172684 1.104007 10.041067 2.175212 13.996868 5.096315 6.856644 6.575138 4.819215 5.214655 7.400071 7.657207 4.736699 4.235175 9.027299 9.235364 3.003481 2.499045 3.098650 0.000000 12.908078 4.374870 11.371554 2.609034 13.089716 13.212459 4.801217 5.320058 2.720565 6.517453 5.071705 7.592035 4.140418 9.002891 2.186410 1.107615 10.110723 2.163676 14.096467 5.095199 6.703745 6.890275 5.169638 4.937194 7.662346 7.501210 4.468883 4.667139 9.288065 9.150909 2.482413 3.099348 2.570057 1.783237 0.000000 3.012360 14.260352 2.129996 12.484372 3.811275 3.012238 14.792917 14.600457 7.723636 4.254279 5.274280 2.813099 6.678625 2.192132 9.079170 10.137549 1.107306 11.535658 4.500612 15.015855 4.787631 4.446181 5.173349 5.449564 2.589461 3.137044 7.015057 6.819038 2.526546 3.096696 7.790894 9.162313 9.476197 9.988050 10.207150 0.000000 2.988038 14.299452 2.131092 12.532918 3.030238 3.723179 14.648611 14.797165 7.732026 4.254950 5.284095 2.822825 6.681731 2.191058 9.089333 10.171372 1.107597 11.564706 4.513359 15.086005 4.433513 4.789648 5.489701 5.160494 3.165660 2.591891 6.785735 7.057106 3.095829 2.516734 7.621827 9.342535 9.310733 10.190446 10.091806 1.811387 0.000000 14.440207 2.986622 12.755401 2.130120 14.710582 14.860652 3.029751 3.718956 4.177388 7.794483 6.589096 9.126566 5.243012 10.357213 2.826816 2.194149 11.654223 1.107808 15.400191 4.511902 7.773967 7.954590 6.865765 6.675870 9.335386 9.186322 5.239052 5.450465 10.494502 10.354060 4.346453 3.213002 2.565422 3.103779 2.516916 11.859636 11.741624 0.000000 14.388699 3.016585 12.690814 2.129596 14.842339 14.652678 3.817102 3.015423 4.182086 7.744620 6.561585 9.085412 5.207470 10.298988 2.819237 2.193653 11.605975 1.107415 15.319968 4.501306 7.917854 7.688801 6.614141 6.898700 9.131187 9.329076 5.479592 5.086878 10.272016 10.440959 4.678182 2.629175 3.102066 2.535141 3.096414 11.682324 11.841316 1.811248 0.000000 2.437666 17.820421 2.823714 16.171769 3.772549 3.020050 18.238386 17.990481 11.339111 7.493089 8.919999 6.480414 10.018171 5.014982 12.494048 13.789527 4.231876 15.023211 1.097272 18.829046 7.577897 7.333180 9.062931 9.244235 6.661225 6.922938 10.050659 9.932058 4.764184 5.127720 11.554511 12.391999 12.690536 13.763046 13.987174 4.460687 4.838517 15.214591 15.017467 0.000000 2.438373 19.086363 3.725340 17.393929 3.133032 3.137605 19.451308 19.365140 12.525654 8.687172 10.056177 7.519116 11.255415 6.122023 13.749530 15.000532 5.047461 16.289179 1.098546 20.028769 8.718259 8.706154 10.221570 10.212588 7.723336 7.730643 11.253061 11.302518 6.138364 6.153599 12.618663 13.755320 13.916240 14.995885 15.090792 5.302135 5.306743 16.449141 16.373455 1.829090 0.000000 2.437760 17.848411 2.819710 16.209900 3.021072 3.773437 18.114507 18.143509 11.344190 7.486805 8.927241 6.489997 10.013133 5.008857 12.495045 13.814241 4.245567 15.040506 1.097336 18.889583 7.343447 7.533416 9.255686 9.083514 6.920328 6.705830 9.877705 10.085525 5.074424 4.779972 11.445021 12.515616 12.555754 13.914878 13.906807 4.840095 4.509204 15.113858 15.133120 1.825809 1.828982 0.000000 17.548088 2.438012 16.042059 2.824455 17.868433 17.607387 3.773617 3.020900 7.390039 11.208563 9.764921 12.265478 8.782052 13.687526 6.473468 5.007126 14.762746 4.230905 18.759468 1.097285 11.551231 11.328227 9.533927 9.816311 12.089404 12.304988 9.247769 8.887094 13.795033 13.980713 7.444762 6.667269 6.904171 4.773475 5.114109 14.660554 14.850142 4.837181 4.459929 18.523560 19.747577 18.680989 0.000000 18.913872 2.438339 17.362392 3.725979 19.175199 19.075343 3.133402 3.140367 8.583351 12.450224 11.035760 13.583133 9.943650 14.978848 7.514280 6.114373 16.110773 5.047201 20.078479 1.098507 12.667432 12.598199 10.937269 11.036268 13.510890 13.581530 10.246728 10.086319 15.113308 15.171649 8.591857 7.746465 7.708048 6.147839 6.136839 16.093758 16.160744 5.305189 5.304633 19.868933 21.085315 19.926490 1.829224 0.000000 17.567847 2.437750 16.076527 2.817833 17.732382 17.754138 3.022691 3.774172 7.373603 11.231437 9.765772 12.275865 8.796717 13.716458 6.477146 4.996218 14.778893 4.242819 18.810565 1.097323 11.446526 11.504744 9.686725 9.636148 12.219581 12.171341 9.107541 9.100952 13.951457 13.905201 7.217282 6.928411 6.689533 5.077119 4.758836 14.776632 14.744562 4.507598 4.838926 18.672239 19.793760 18.653886 1.825633 1.828982 0.000000 C11H25NO6S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.25079999999986 AuxInfo=1/0/N:19,20,10,12,11,14,16,13,15,17,18,9,5,6,7,8,3,4,1,2/E:(13,14)(15,16)/CRV:13.1,14.1,15.1,16.1/rA:45SSOOO1O1O1O1NCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s1;s2;s2;;;s10;s10;s9s11;s12;s9;s15;s3s14;s4s16;s1;s2;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s9;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4778408 0.0322508 0.0321434 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= 15931 NPrTT= 77521 LenC2= 10049 LenP2D= 30160. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 1.91D-03 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 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= 216 217 217 219 221 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1733.59756071628 -1733.88058285978 -0.283022143499 -1730.56600982982 3.314573029963 -1732.03619765231 -1.470187822488 -1728.07897023629 3.957227416015 -1734.66475061173 -6.585780375437 -1734.69526504681 -0.030514435081 -1734.71014825301 -0.014883206200 -1734.71281412132 -0.002665868310 -1734.71545222210 -0.002638100777 -1734.71598532043 -0.000533098329 -1734.71605227977 -0.000066959343 -1734.71606133352 -0.000009053752 -1734.71608398124 -0.000022647718 -1734.71644890720 -0.000364925957 -1734.71638631675 0.000062590446 -1734.71645013108 -0.000063814327 -1734.71645363782 -0.000003506743 -1734.71645362250 0.000000015325 -1734.71645375313 -0.000000130631 -1734.71645377098 -0.000000017855 -1734.71645377189 -0.000000000906 -1734.71645377192 -0.000000000029 -1734.71645377191 0.000000000011 -1734.71645377 24 1.728160712283e+03 -7.444880491254e+03 2.302427706954e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=640285340. IVT= 235076 IEndB= 235076 NGot= 4160749568 MDV= 3529981177 LenX= 3529981177 LenY= 3529909980 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= 35511 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 4160748848 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=640063697. 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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.58D-14 1.00D-09 XBig12= 5.16D+02 8.94D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.58D-14 1.00D-09 XBig12= 4.80D+02 3.87D+00. 135 vectors produced by pass 2 Test12= 1.58D-14 1.00D-09 XBig12= 1.58D+00 1.85D-01. 135 vectors produced by pass 3 Test12= 1.58D-14 1.00D-09 XBig12= 4.26D-04 1.63D-03. 69 vectors produced by pass 4 Test12= 1.58D-14 1.00D-09 XBig12= 7.24D-08 3.67D-05. 9 vectors produced by pass 5 Test12= 1.58D-14 1.00D-09 XBig12= 8.27D-12 2.37D-07. 3 vectors produced by pass 6 Test12= 1.58D-14 1.00D-09 XBig12= 1.37D-15 3.09D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 621 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 320.189 -4.300 173.070 0.319 0.844 168.227 432.935 46.401 355.536 1.038 1.665 423.690 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2137.800S 2017-05-10T11:12:02.000+02:00 -88.31485 -88.31472 -18.80705 -18.80659 -18.78412 -18.78404 -18.78362 -18.78354 -13.98486 -9.96497 -9.96472 -9.95945 -9.95772 -9.93013 -9.92275 -9.90852 -9.90847 -9.90513 -9.90097 -9.89758 -7.90582 -7.90566 -5.92545 -5.92529 -5.92439 -5.92425 -5.92294 -5.92279 -0.99990 -0.99966 -0.92257 -0.92174 -0.89751 -0.89711 -0.82783 -0.74361 -0.73821 -0.73175 -0.71237 -0.69014 -0.64451 -0.61586 -0.59750 -0.57871 -0.56027 -0.54593 -0.53514 -0.52592 -0.48024 -0.47814 -0.45088 -0.44910 -0.44837 -0.44775 -0.44227 -0.43978 -0.42854 -0.41916 -0.41743 -0.41453 -0.41031 -0.39688 -0.39633 -0.38520 -0.38016 -0.37346 -0.36580 -0.35314 -0.34394 -0.34027 -0.33395 -0.32138 -0.31988 -0.30935 -0.29901 -0.29876 -0.29278 -0.28703 -0.26820 -0.26599 -0.26473 -0.26420 -0.26100 -0.25937 -0.25659 -0.25615 -0.24124 -0.24069 -0.17370 -0.12188 -0.12103 -0.06354 -0.06280 -0.01759 -0.01735 0.01327 0.01380 0.05257 0.05304 0.05861 0.07573 0.08038 0.08327 0.09312 0.09325 0.09567 0.10681 0.11747 0.12411 0.13276 0.13697 0.13860 0.13897 0.14010 0.14187 0.14811 0.15544 0.16209 0.16675 0.16901 0.17538 0.18010 0.18418 0.18641 0.19332 0.19548 0.20842 0.21249 0.21506 0.21837 0.22014 0.22410 0.22515 0.22660 0.22999 0.23163 0.23658 0.24225 0.24996 0.26515 0.27118 0.28200 0.28565 0.28749 0.29524 0.30683 0.30877 0.31769 0.32728 0.33257 0.34231 0.36086 0.36579 0.37300 0.38550 0.40020 0.41989 0.43780 0.44420 0.44669 0.45664 0.46842 0.48013 0.49078 0.49250 0.50651 0.51910 0.52105 0.54166 0.56694 0.57445 0.58538 0.61498 0.61559 0.62958 0.64467 0.64689 0.66952 0.67728 0.68147 0.68385 0.72241 0.73810 0.73877 0.75218 0.76315 0.76362 0.78097 0.79847 0.80789 0.81951 0.82158 0.82318 0.83066 0.83951 0.87133 0.89405 0.90472 0.91157 0.94313 0.95819 0.96601 0.97271 0.97973 0.99033 1.00031 1.00208 1.02051 1.02504 1.02647 1.03076 1.03360 1.03780 1.04347 1.07276 1.07975 1.08757 1.10200 1.11214 1.12298 1.12911 1.14785 1.15562 1.16346 1.17382 1.19530 1.21088 1.23649 1.28430 1.34212 1.35433 1.35947 1.41909 1.42874 1.46994 1.57618 1.65260 1.65437 5.03111 5.03157 5.03447 5.03654 5.11609 5.11651 7.20890 7.21111 22.46428 22.49402 22.49459 22.49502 22.54090 22.57308 22.59209 22.62562 22.63795 22.65876 22.67273 31.51453 41.38825 41.38894 41.39756 41.39884 41.47465 41.47583 191.42700 191.42984 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 S S O O O O O O N 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 H 1.054252 1.053520 -0.418225 -0.417047 -0.518054 -0.518955 -0.518242 -0.518481 -0.275366 -0.362986 -0.391727 -0.373269 -0.375028 -0.381899 -0.353704 -0.395209 -0.274742 -0.255507 -0.731425 -0.731407 0.192768 0.193774 0.220221 0.182106 0.199308 0.195578 0.179714 0.210556 0.217381 0.216968 0.240036 0.209466 0.178602 0.239890 0.205105 0.228687 0.226863 0.222740 0.225188 0.288549 0.281378 0.288739 0.289500 0.281432 0.288954 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 S S O O O O O O N C C C C C C C C C C C 1.054252 1.053520 -0.418225 -0.417047 -0.518054 -0.518955 -0.518242 -0.518481 -0.035330 0.023556 0.010600 0.021617 0.015242 0.052450 0.034364 0.049786 0.180807 0.192421 0.127241 0.128479 0.00000 1.83098538e-01 -2.43075772e-01 6.85404999e-02 3.20189316e+02 -4.30013696e+00 1.73069703e+02 3.19401328e-01 8.44329140e-01 1.68226873e+02 -3.7423 -2.9264 -0.0027 -0.0025 -0.0023 1.9051 5.4208 10.0953 15.3184 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 2.5411 3.4485 13.7544 15.5705 20.1706 39.4852 43.4696 53.8962 64.3612 78.3648 90.4757 90.8562 94.8426 121.7634 124.4698 131.8007 150.3198 152.3056 155.5694 157.4182 165.3663 183.1794 216.8520 218.4954 226.9868 256.6551 288.2931 295.7598 297.3508 335.7523 339.7032 358.1176 385.6216 398.7458 431.4031 469.9605 505.1577 563.1214 569.8277 602.3957 603.7215 678.2858 735.0797 760.0676 783.0568 809.3395 837.2178 837.2718 880.8128 891.9936 911.2581 911.6686 914.7343 921.6767 983.2822 992.0250 996.3667 998.2872 1008.0489 1034.9822 1038.3688 1038.8833 1046.6185 1070.3339 1076.3132 1078.9802 1095.8660 1108.4144 1148.2133 1150.3220 1156.7537 1197.2706 1222.7748 1229.7912 1258.4940 1265.3981 1270.7815 1277.6252 1278.8225 1287.2149 1292.6347 1295.2606 1314.9965 1316.0515 1326.0505 1349.4887 1358.0396 1363.6790 1365.2471 1393.6904 1415.5754 1416.0278 1418.8180 1419.0618 1457.0701 1465.6706 1467.4792 1470.3922 1472.0278 1480.8911 1484.5022 1490.2932 1492.9980 1500.0317 2841.5543 2849.8631 2957.7225 2961.0754 2969.4170 2977.0854 2978.0992 2994.1445 2996.0379 2998.1054 2999.6314 3006.8219 3021.2647 3038.1096 3040.4671 3041.9073 3042.0059 3046.8651 3071.4046 3081.1985 3190.6156 3190.8595 3198.6703 3198.8343 3422.3828 6.8932 7.4998 6.6968 5.9020 6.4599 2.6530 5.1233 2.8676 1.9522 4.9990 2.5573 9.2143 2.1031 2.9656 2.0993 2.7592 1.8937 1.0671 1.0597 2.2956 5.1373 3.7110 4.7490 4.6907 4.4094 4.9161 5.1918 7.6746 7.6853 7.4772 6.3577 8.6326 5.3810 5.7764 4.2773 3.9230 3.6700 7.4066 6.3970 8.9487 9.0020 1.3089 1.0687 1.0963 1.0776 1.1515 11.2866 11.2467 1.1990 1.2528 2.8103 2.8208 6.7710 6.0428 1.4106 1.8439 1.4359 2.5743 2.5158 3.5341 2.0014 1.9751 3.2575 2.7178 3.1368 2.2651 1.8180 2.2500 3.2385 1.5593 1.2635 1.5074 1.3322 1.3219 1.2516 1.1856 1.1865 1.1069 1.0947 1.1740 1.2029 1.1169 1.1342 1.1348 1.3026 1.3505 1.5760 1.3304 1.4037 1.4689 1.0518 1.0517 1.0505 1.0504 1.2070 1.0747 1.0655 1.0761 1.0810 1.0906 1.0862 1.0913 1.0955 1.0849 1.0715 1.0712 1.0616 1.0612 1.0604 1.0548 1.0550 1.0838 1.0763 1.0600 1.0960 1.0723 1.1011 1.1058 1.1060 1.0248 1.0248 1.1041 1.1072 1.1035 1.1078 1.1078 1.1076 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