Gaussian 09 GINC-KIMIK2019 CBGUSER 000013304 EM64L-G09RevD.01 21-Apr-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 262.2642999999998 0 1 AuxInfo=1/0/N:20,17,16,18,19,10,12,11,14,8,15,13,7,5,4,3,6,9,2,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3/rA:39SNC3C3C3C3CC3C3CC3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s1s5;s3;s1s6;s8;s4;s5;s2s10;s6;s9;s11;s12s16;s14;s15s18;s2;s7;s7;s8;s10;s10;s11;s13;s13;s12;s14;s15;s16;s17;s18;s19;s2;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25774.inp" -scrdir="/scratch/" chk=000013304.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000013304 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 32 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 20 20 20 7 9 13 20 36 4 6 8 5 11 7 12 9 14 21 22 10 23 15 13 24 25 16 26 17 29 27 28 18 30 19 31 17 32 33 19 34 35 37 38 39 1.8156 1.8035 1.4587 1.4559 1.0196 1.4758 1.4863 1.3475 1.4046 1.4024 1.5029 1.402 1.4133 1.4145 1.0958 1.0962 1.4953 1.0883 1.4126 1.5282 1.0994 1.0922 1.3943 1.0873 1.3952 1.087 1.0976 1.0972 1.3937 1.0891 1.3941 1.0896 1.3927 1.0861 1.0861 1.3849 1.0858 1.0858 1.0949 1.0945 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 13 13 20 4 4 6 3 3 5 4 4 7 3 3 9 1 1 1 5 5 21 3 3 10 1 1 6 8 8 8 13 13 24 4 4 16 5 5 17 2 2 2 10 10 27 6 6 18 9 9 19 11 11 17 12 12 16 14 14 19 15 15 18 2 2 2 37 37 38 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 9 20 36 36 6 8 8 5 11 11 7 12 12 9 14 14 5 21 22 21 22 22 10 23 23 6 15 15 13 24 25 24 25 25 16 26 26 17 29 29 10 27 28 27 28 28 18 30 30 19 31 31 17 32 32 16 33 33 19 34 34 18 35 35 37 38 39 38 39 39 105.0576 110.8738 109.6078 109.4602 124.1122 116.2316 119.5285 119.3607 120.7117 119.9275 120.0888 119.272 120.6295 124.5398 116.93 118.4767 111.826 110.7155 107.1729 111.5968 109.7472 105.4883 123.7018 120.5393 115.7012 128.5599 112.829 118.6049 110.978 106.7243 115.7775 108.4806 110.0578 104.3373 120.2002 120.8148 118.9825 120.4903 120.437 119.0725 110.2783 110.1494 109.6453 109.7986 109.2499 107.6727 121.8168 120.6289 117.5506 121.786 120.7511 117.4627 120.0306 119.9641 120.005 120.0788 119.934 119.987 119.628 120.1018 120.269 119.6763 120.0804 120.2416 111.556 109.4241 111.2601 107.8839 109.1253 107.4476 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 7 7 20 20 20 36 36 36 13 13 13 36 36 36 6 6 8 8 4 4 8 8 4 4 6 6 3 3 11 11 3 3 5 5 4 4 4 12 12 12 4 4 7 7 3 3 14 14 3 3 9 9 3 3 3 23 23 23 1 1 6 6 8 8 8 24 24 24 25 25 25 4 4 26 26 5 5 29 29 6 6 30 30 9 9 31 31 11 11 32 32 14 14 34 34 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 7 7 7 9 9 13 13 13 13 13 13 20 20 20 20 20 20 4 4 4 4 6 6 6 6 8 8 8 8 5 5 5 5 11 11 11 11 7 7 7 7 7 7 12 12 12 12 9 9 9 9 14 14 14 14 10 10 10 10 10 10 15 15 15 15 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 19 19 19 19 5 21 22 6 15 10 27 28 10 27 28 37 38 39 37 38 39 5 11 5 11 9 14 9 14 10 23 10 23 7 12 7 12 16 26 16 26 1 21 22 1 21 22 17 29 17 29 1 15 1 15 18 30 18 30 13 24 25 13 24 25 19 31 19 31 2 27 28 2 27 28 2 27 28 17 32 17 32 16 33 16 33 19 34 19 34 18 35 18 35 12 33 12 33 15 35 15 35 69.368 -55.7569 -170.3198 -14.1935 166.7333 -178.3923 60.2614 -58.0549 60.6536 -60.6926 -179.0089 -61.0183 179.6798 61.1022 60.0229 -59.2791 -177.8566 68.1592 -111.7503 -107.7011 72.3894 -44.6305 132.6592 131.1016 -51.6087 -0.0019 177.1154 -176.0632 1.0541 -0.8368 -179.7043 179.0734 0.2059 179.8961 0.479 -0.0128 -179.4299 -75.0009 49.6348 166.2026 103.8511 -131.5132 -14.9454 -0.3 179.5718 -179.1613 0.7105 -0.7642 178.2629 -178.0152 1.0118 -178.6942 0.5849 -1.2339 178.0452 -119.2004 122.7855 7.175 63.555 -54.4592 -170.0696 178.9925 -0.9027 -0.182 179.9228 179.1616 -59.2837 58.5868 -63.8956 57.659 175.5295 49.6813 171.236 -70.8935 -0.0897 -179.9022 179.338 -0.4745 0.2 -179.9612 -179.6736 0.1653 0.5788 -179.8156 -178.7216 0.884 -0.4859 179.9769 179.4126 -0.1246 -0.0032 -179.842 179.8092 -0.0296 0.2896 179.826 -179.3154 0.2211 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 219 234 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 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 66179 LenC2= 11757 LenP2D= 37383. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 5.93D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 219 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00284 0.00394 0.00728 0.00869 0.00913 0.01273 0.01399 0.01549 0.01661 0.01751 0.01821 0.01865 0.01963 0.02030 0.02044 0.02103 0.02106 0.02113 0.02163 0.02168 0.02174 0.02182 0.02207 0.02239 0.02277 0.02308 0.02963 0.03507 0.04288 0.04389 0.05588 0.05627 0.06172 0.06998 0.07597 0.07811 0.09153 0.09493 0.11357 0.11420 0.11895 0.12722 0.12797 0.15378 0.15870 0.15932 0.15997 0.15998 0.15999 0.16000 0.16001 0.16003 0.16010 0.16032 0.16102 0.16307 0.18584 0.21671 0.21969 0.21996 0.22004 0.22334 0.22519 0.22655 0.22836 0.22929 0.23779 0.24597 0.24719 0.25050 0.25805 0.27988 0.29726 0.30953 0.33245 0.33553 0.33860 0.33992 0.34018 0.34119 0.34158 0.34231 0.34284 0.34424 0.34587 0.34869 0.34907 0.35025 0.35122 0.35174 0.35266 0.35279 0.35298 0.35359 0.35458 0.37246 0.37635 0.39148 0.40630 0.41191 0.41735 0.43287 0.44359 0.44816 0.45523 0.45863 0.45932 0.46638 0.47406 0.48242 0.58919 RFO step: Lambda=-9.78806756D-08. 1 2 3 0.00145685 0.00000121 0.00000000 0.00000097 0.00000034 0.00000034 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 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 3.59976 3.48129 2.78800 2.78532 1.94427 2.84173 2.84499 2.58785 2.69148 2.67778 2.84068 2.67514 2.69983 2.69876 2.08178 2.08263 2.85684 2.08068 2.68549 2.92929 2.10250 2.08429 2.67006 2.07067 2.66889 2.07235 2.11961 2.09404 2.65983 2.07002 2.65939 2.07187 2.67160 2.07031 2.07036 2.67195 2.06954 2.06999 2.11390 2.08715 2.09031 1.83276 2.00175 1.94520 1.95896 2.06162 2.12589 2.09238 2.09947 2.10448 2.07911 2.06667 2.09079 2.12572 2.20034 2.03806 2.04443 1.95512 1.86772 1.79241 1.96416 1.96650 1.90793 2.21752 2.04921 2.01624 2.23138 1.95472 2.09668 1.96138 1.89723 1.95160 1.88292 1.89876 1.86841 2.10885 2.07739 2.09691 2.10619 2.08275 2.09424 1.93131 1.97056 1.88711 1.90770 1.90611 1.85875 2.14157 2.05349 2.08764 2.11740 2.07728 2.08842 2.09270 2.09292 2.09756 2.08872 2.09626 2.09821 2.08112 2.09700 2.10491 2.08510 2.09029 2.10779 1.99754 1.91524 1.91070 1.88723 1.87367 1.87532 1.09429 -1.06622 -3.07436 -0.05215 3.05830 -3.11358 1.02505 -1.02676 0.91951 -1.22505 3.00632 -0.98803 -3.11306 1.11599 1.25518 -0.86984 -2.92398 1.27808 -1.84672 -1.95077 1.20761 -0.87921 2.23284 2.34791 -0.82323 0.02960 -3.13527 3.08243 -0.08243 0.01349 -3.12392 3.13853 0.00113 3.12736 -0.00582 0.00236 -3.13082 -1.34218 0.76326 2.93024 1.79513 -2.38261 -0.21563 -0.00320 3.13857 -3.14046 0.00131 -0.06957 3.10542 3.10166 -0.00653 -3.11772 -0.00964 -0.00296 3.10512 -2.05881 2.14148 0.08251 1.10567 -0.97722 -3.03619 -3.10505 0.02272 0.00810 3.13587 -3.06007 -0.87941 1.14777 -0.96885 1.21181 -3.04419 1.05228 -3.05024 -1.02306 -0.00380 3.14004 3.12928 -0.01006 0.00177 -3.13910 -3.14000 0.00231 0.01099 3.13402 -3.09645 0.02658 0.00002 -3.14005 -3.12767 0.01545 0.00171 -3.14060 3.14105 -0.00126 -0.00935 3.13070 -3.13230 0.00775 -0.00006 0.00006 0.00002 0.00003 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 -0.00003 0.00002 0.00002 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00002 -0.00004 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00002 0.00001 0.00002 0.00001 0.00002 -0.00003 0.00003 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00002 -0.00004 0.00002 -0.00003 0.00001 0.00002 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00004 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00055 -0.00009 0.00009 0.00007 0.00003 0.00003 0.00011 0.00002 -0.00001 0.00002 0.00012 -0.00002 0.00008 -0.00004 0.00005 0.00003 0.00006 0.00003 0.00000 0.00000 -0.00002 0.00006 0.00002 0.00001 0.00004 0.00001 0.00004 0.00001 0.00005 0.00000 0.00003 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00004 0.00002 0.00003 0.00008 0.00004 0.00000 -0.00003 0.00015 -0.00012 -0.00004 0.00003 -0.00002 -0.00001 -0.00005 0.00002 0.00003 -0.00010 0.00010 0.00000 0.00015 0.00025 0.00009 -0.00020 -0.00013 -0.00013 0.00010 -0.00006 -0.00004 -0.00001 0.00006 -0.00005 0.00008 -0.00010 0.00000 0.00002 -0.00011 0.00011 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00006 -0.00008 -0.00001 0.00003 0.00004 -0.00005 0.00004 -0.00003 -0.00001 0.00004 -0.00004 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00004 0.00001 0.00002 0.00000 -0.00003 0.00003 -0.00002 0.00004 0.00000 -0.00002 -0.00002 0.00002 0.00035 0.00033 0.00033 -0.00060 -0.00044 0.00014 0.00010 0.00022 0.00014 0.00011 0.00023 0.00084 0.00085 0.00080 0.00085 0.00086 0.00080 0.00005 -0.00039 -0.00008 -0.00052 0.00000 -0.00011 0.00013 0.00002 -0.00032 -0.00015 -0.00044 -0.00027 -0.00039 -0.00037 0.00004 0.00006 0.00037 0.00035 -0.00006 -0.00008 0.00026 0.00055 0.00013 0.00024 0.00053 0.00011 -0.00001 0.00005 0.00001 0.00007 0.00043 0.00025 0.00053 0.00036 -0.00020 -0.00017 -0.00030 -0.00027 0.00070 0.00069 0.00061 0.00054 0.00053 0.00045 -0.00038 -0.00036 -0.00024 -0.00021 -0.00076 -0.00079 -0.00081 -0.00082 -0.00085 -0.00087 -0.00074 -0.00077 -0.00079 0.00002 0.00005 0.00004 0.00007 -0.00003 0.00007 -0.00009 0.00001 0.00010 0.00004 0.00007 0.00002 0.00003 0.00008 0.00000 0.00006 0.00003 -0.00007 -0.00001 -0.00011 0.00004 -0.00001 0.00010 0.00004 -0.00016 0.00015 -0.00008 -0.00005 -0.00003 -0.00002 -0.00004 0.00001 0.00006 0.00003 0.00006 -0.00004 0.00004 0.00001 0.00000 0.00001 -0.00008 0.00002 -0.00004 0.00002 -0.00008 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 -0.00002 0.00003 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00004 0.00002 -0.00003 -0.00005 0.00016 0.00012 0.00003 0.00005 -0.00007 0.00008 -0.00002 -0.00006 -0.00006 0.00002 0.00004 0.00013 -0.00005 -0.00008 0.00008 0.00005 -0.00007 -0.00008 -0.00002 0.00005 0.00003 -0.00015 0.00011 -0.00007 0.00001 0.00008 -0.00016 0.00019 -0.00011 -0.00004 -0.00011 0.00025 0.00003 -0.00005 0.00002 0.00002 -0.00004 0.00002 -0.00020 0.00006 -0.00003 0.00009 0.00009 0.00001 0.00003 -0.00010 0.00006 -0.00003 -0.00007 0.00010 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00002 0.00001 -0.00003 0.00002 -0.00001 -0.00003 0.00003 -0.00005 -0.00017 0.00009 0.00005 0.00000 0.00009 0.00022 0.00024 0.00020 -0.00045 0.00020 -0.00008 -0.00008 -0.00011 -0.00035 -0.00035 -0.00038 0.00121 0.00130 0.00124 0.00150 0.00159 0.00154 -0.00020 -0.00015 -0.00012 -0.00007 -0.00010 0.00010 -0.00019 0.00001 0.00016 -0.00013 0.00025 -0.00005 0.00004 -0.00009 -0.00001 -0.00014 0.00002 0.00015 0.00008 0.00021 -0.00006 0.00000 -0.00002 0.00008 0.00013 0.00012 0.00005 0.00001 -0.00009 -0.00013 0.00048 -0.00022 0.00028 -0.00042 0.00025 -0.00005 0.00043 0.00014 0.00102 0.00105 0.00068 0.00132 0.00134 0.00098 -0.00036 -0.00050 0.00024 0.00009 0.00040 0.00040 0.00051 0.00052 0.00052 0.00062 0.00073 0.00073 0.00084 0.00009 0.00001 -0.00005 -0.00012 0.00011 -0.00001 0.00015 0.00004 -0.00024 -0.00028 0.00007 0.00003 -0.00003 -0.00015 0.00012 0.00000 -0.00018 -0.00006 -0.00010 0.00001 0.00003 0.00015 0.00007 0.00019 -0.00071 0.00007 0.00001 0.00003 0.00000 0.00001 0.00007 0.00004 0.00005 0.00005 0.00018 -0.00006 0.00011 -0.00002 0.00004 0.00004 -0.00002 0.00005 -0.00004 0.00002 -0.00009 0.00005 0.00002 0.00002 0.00005 0.00001 0.00006 0.00003 0.00003 0.00003 0.00003 0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 0.00002 0.00005 -0.00003 0.00005 0.00005 -0.00001 0.00016 0.00009 0.00018 -0.00007 -0.00011 0.00011 -0.00004 -0.00007 -0.00011 0.00004 0.00007 0.00003 0.00005 -0.00008 0.00022 0.00030 0.00003 -0.00028 -0.00015 -0.00008 0.00013 -0.00020 0.00007 -0.00008 0.00007 0.00003 -0.00008 0.00010 -0.00011 -0.00002 -0.00022 0.00036 0.00003 -0.00007 0.00004 0.00001 -0.00005 0.00004 -0.00014 -0.00002 -0.00004 0.00012 0.00013 -0.00005 0.00007 -0.00013 0.00005 0.00001 -0.00010 0.00009 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00004 -0.00001 -0.00006 0.00006 -0.00007 -0.00013 0.00009 0.00003 -0.00002 0.00011 0.00058 0.00058 0.00053 -0.00105 -0.00024 0.00006 0.00002 0.00011 -0.00021 -0.00025 -0.00015 0.00204 0.00215 0.00204 0.00234 0.00245 0.00234 -0.00015 -0.00054 -0.00020 -0.00058 -0.00010 -0.00001 -0.00005 0.00004 -0.00016 -0.00029 -0.00019 -0.00032 -0.00035 -0.00046 0.00003 -0.00009 0.00039 0.00050 0.00001 0.00012 0.00020 0.00055 0.00011 0.00031 0.00066 0.00023 0.00004 0.00006 -0.00008 -0.00006 0.00090 0.00003 0.00081 -0.00006 0.00005 -0.00022 0.00013 -0.00014 0.00172 0.00173 0.00129 0.00185 0.00187 0.00143 -0.00074 -0.00087 0.00000 -0.00013 -0.00036 -0.00039 -0.00030 -0.00030 -0.00034 -0.00025 0.00000 -0.00004 0.00005 0.00011 0.00006 -0.00001 -0.00005 0.00008 0.00006 0.00006 0.00004 -0.00014 -0.00024 0.00014 0.00004 0.00000 -0.00006 0.00012 0.00006 -0.00015 -0.00013 -0.00011 -0.00009 0.00007 0.00013 0.00017 0.00023 3.59905 3.48135 2.78801 2.78534 1.94428 2.84174 2.84505 2.58789 2.69154 2.67783 2.84086 2.67508 2.69994 2.69874 2.08182 2.08267 2.85682 2.08073 2.68545 2.92931 2.10240 2.08433 2.67008 2.07068 2.66894 2.07236 2.11967 2.09407 2.65985 2.07004 2.65942 2.07188 2.67160 2.07032 2.07037 2.67196 2.06955 2.07001 2.11395 2.08712 2.09036 1.83281 2.00174 1.94536 1.95906 2.06180 2.12582 2.09226 2.09958 2.10444 2.07905 2.06656 2.09083 2.12579 2.20037 2.03811 2.04435 1.95534 1.86802 1.79244 1.96388 1.96635 1.90785 2.21765 2.04901 2.01631 2.23130 1.95479 2.09671 1.96130 1.89733 1.95150 1.88290 1.89854 1.86877 2.10888 2.07733 2.09695 2.10620 2.08270 2.09428 1.93117 1.97054 1.88707 1.90782 1.90624 1.85870 2.14164 2.05337 2.08769 2.11741 2.07718 2.08851 2.09271 2.09290 2.09757 2.08870 2.09627 2.09822 2.08110 2.09698 2.10496 2.08510 2.09024 2.10785 1.99747 1.91511 1.91078 1.88726 1.87365 1.87543 1.09487 -1.06565 -3.07383 -0.05320 3.05806 -3.11352 1.02507 -1.02665 0.91930 -1.22530 3.00617 -0.98599 -3.11091 1.11803 1.25753 -0.86739 -2.92164 1.27793 -1.84726 -1.95097 1.20703 -0.87931 2.23283 2.34785 -0.82319 0.02944 -3.13555 3.08224 -0.08276 0.01314 -3.12438 3.13856 0.00104 3.12775 -0.00532 0.00237 -3.13069 -1.34199 0.76381 2.93035 1.79545 -2.38194 -0.21540 -0.00315 3.13863 -3.14053 0.00125 -0.06866 3.10545 3.10247 -0.00660 -3.11767 -0.00986 -0.00282 3.10498 -2.05709 2.14322 0.08380 1.10752 -0.97535 -3.03476 -3.10579 0.02185 0.00810 3.13575 -3.06043 -0.87980 1.14747 -0.96915 1.21147 -3.04444 1.05228 -3.05028 -1.02301 -0.00369 3.14011 3.12928 -0.01011 0.00185 -3.13904 -3.13994 0.00236 0.01085 3.13379 -3.09631 0.02662 0.00002 -3.14011 -3.12754 0.01552 0.00156 -3.14073 3.14094 -0.00135 -0.00928 3.13083 -3.13213 0.00799 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000013 0.008483 0.001457 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.367066e-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 1 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 20 20 20 7 9 13 20 36 4 6 8 5 11 7 12 9 14 21 22 10 23 15 13 24 25 16 26 17 29 27 28 18 30 19 31 17 32 33 19 34 35 37 38 39 1.9049 1.8422 1.4753 1.4739 1.0289 1.5038 1.5055 1.3694 1.4243 1.417 1.5032 1.4156 1.4287 1.4281 1.1016 1.1021 1.5118 1.101 1.4211 1.5501 1.1126 1.103 1.4129 1.0958 1.4123 1.0966 1.1216 1.1081 1.4075 1.0954 1.4073 1.0964 1.4137 1.0956 1.0956 1.4139 1.0952 1.0954 1.1186 1.1045 1.1061 -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 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 7 13 13 20 4 4 6 3 3 5 4 4 7 3 3 9 1 1 1 5 5 21 3 3 10 1 1 6 8 8 8 13 13 24 4 4 16 5 5 17 2 2 2 10 10 27 6 6 18 9 9 19 11 11 17 12 12 16 14 14 19 15 15 18 2 2 2 37 37 38 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 9 20 36 36 6 8 8 5 11 11 7 12 12 9 14 14 5 21 22 21 22 22 10 23 23 6 15 15 13 24 25 24 25 25 16 26 26 17 29 29 10 27 28 27 28 28 18 30 30 19 31 31 17 32 32 16 33 33 19 34 34 18 35 35 37 38 39 38 39 39 105.0094 114.6919 111.4517 112.2404 118.1221 121.8048 119.8845 120.2908 120.5778 119.1245 118.4115 119.7933 121.7948 126.07 116.7725 117.1372 112.0201 107.0125 102.6978 112.5383 112.6722 109.3161 127.0545 117.4111 115.5222 127.8485 111.9971 120.1309 112.379 108.7033 111.8187 107.8836 108.7911 107.052 120.8281 119.0259 120.1443 120.6758 119.3328 119.9913 110.6559 112.9046 108.1235 109.303 109.2121 106.4986 122.7028 117.6565 119.6131 121.318 119.0195 119.6578 119.9032 119.9155 120.1812 119.6747 120.1068 120.2186 119.2395 120.1494 120.6025 119.4677 119.7649 120.7674 114.4507 109.7351 109.4748 108.1304 107.3531 107.4481 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 7 7 20 20 20 36 36 36 13 13 13 36 36 36 6 6 8 8 4 4 8 8 4 4 6 6 3 3 11 11 3 3 5 5 4 4 4 12 12 12 4 4 7 7 3 3 14 14 3 3 9 9 3 3 3 23 23 23 1 1 6 6 8 8 8 24 24 24 25 25 25 4 4 26 26 5 5 29 29 6 6 30 30 9 9 31 31 11 11 32 32 14 14 34 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 7 7 7 9 9 13 13 13 13 13 13 20 20 20 20 20 20 4 4 4 4 6 6 6 6 8 8 8 8 5 5 5 5 11 11 11 11 7 7 7 7 7 7 12 12 12 12 9 9 9 9 14 14 14 14 10 10 10 10 10 10 15 15 15 15 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 19 19 19 5 21 22 6 15 10 27 28 10 27 28 37 38 39 37 38 39 5 11 5 11 9 14 9 14 10 23 10 23 7 12 7 12 16 26 16 26 1 21 22 1 21 22 17 29 17 29 1 15 1 15 18 30 18 30 13 24 25 13 24 25 19 31 19 31 2 27 28 2 27 28 2 27 28 17 32 17 32 16 33 16 33 19 34 19 34 18 35 18 35 12 33 12 33 15 35 15 62.6984 -61.09 -176.1476 -2.9877 175.2275 -178.3949 58.731 -58.8293 52.6838 -70.1903 172.2494 -56.6102 -178.365 63.9414 71.9168 -49.838 -167.5316 73.2286 -105.8094 -111.7708 69.1912 -50.375 127.9324 134.5251 -47.1675 1.6959 -179.6375 176.6102 -4.7232 0.7727 -178.9874 179.8246 0.0645 179.1843 -0.3333 0.1351 -179.3825 -76.9015 43.7316 167.8902 102.8535 -136.5133 -12.3547 -0.1831 179.8271 -179.9349 0.0753 -3.9859 177.9275 177.7122 -0.3744 -178.6321 -0.5524 -0.1694 177.9103 -117.9613 122.6978 4.7274 63.3504 -55.9905 -173.9609 -177.9064 1.3017 0.4641 179.6722 -175.3292 -50.3868 65.7623 -55.5109 69.4315 -174.4194 60.2915 -174.7661 -58.6171 -0.2176 179.9112 179.2946 -0.5766 0.1016 -179.8571 -179.9087 0.1326 0.6298 179.5664 -177.4138 1.5229 0.0011 -179.9114 -179.202 0.8854 0.0982 -179.9432 179.9691 -0.0723 -0.5357 179.376 -179.4673 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 262.2642999999998 AuxInfo=1/0/N:20,17,16,18,19,10,12,11,14,8,15,13,7,5,4,3,6,9,2,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3/rA:39SNC3C3C3C3CC3C3CC3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s1s5;s3;s1s6;s8;s4;s5;s2s10;s6;s9;s11;s12s16;s14;s15s18;s2;s7;s7;s8;s10;s10;s11;s13;s13;s12;s14;s15;s16;s17;s18;s19;s2;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.835254 0.000000 3.385297 4.774467 0.000000 3.400596 4.823489 1.475844 0.000000 2.753935 5.724679 2.486713 1.404588 0.000000 2.903014 6.116981 1.486274 2.616760 3.298526 0.000000 1.815614 6.525722 2.881764 2.519561 1.502899 3.240286 0.000000 4.476569 3.773910 1.347507 2.398313 3.387874 2.449273 3.699148 0.000000 1.803493 7.314415 2.566762 3.244760 3.368877 1.413279 2.872347 3.638291 0.000000 5.459324 2.451196 2.507564 2.830671 3.697308 3.859612 4.252756 1.495330 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0.51558 0.94591 0.89348 0.79064 0.12054 0.04185 0.19071 1.17423 0.81437 0.73517 0.67151 0.89587 0.89139 0.91686 0.17614 0.16744 0.20513 0.50955 0.19792 0.51160 0.21075 0.52130 0.21438 0.51624 0.28635 0.51429 0.20973 0.51993 0.23136 0.52292 0.28284 0.52021 0.25790 0.52096 0.23913 0.51945 0.22779 0.51789 0.23811 0.52048 0.24453 0.52056 0.24790 0.52076 0.24586 0.52041 0.24380 0.51379 0.24156 0.52053 0.28814 0.51761 0.25267 0.51701 0.25558 -1.8215 1.5978 0.7171 2.5269 -122.6263 -113.9127 -122.2281 -1.3322 -1.7114 -2.4961 -3.0373 5.6764 -2.6391 -1.3322 -1.7114 -2.4961 1.7689 -1.9619 -20.7480 -25.3466 54.4463 -15.9929 -34.2600 2.8304 -8.8469 -22.7625 -5224.4630 -2674.9929 -726.8453 110.0476 -163.4790 234.3406 8.0585 -59.6865 50.0487 -1337.6542 -1032.8695 -572.4003 41.3999 -35.3033 48.2622 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.2642999999998 AuxInfo=1/0/N:20,17,16,18,19,10,12,11,14,8,15,13,7,5,4,3,6,9,2,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3/rA:39SNC3C3C3C3CC3C3CC3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s1s5;s3;s1s6;s8;s4;s5;s2s10;s6;s9;s11;s12s16;s14;s15s18;s2;s7;s7;s8;s10;s10;s11;s13;s13;s12;s14;s15;s16;s17;s18;s19;s2;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.139294 0.000000 3.454861 4.911445 0.000000 3.473734 5.167279 1.503780 0.000000 2.834714 6.158608 2.539783 1.424272 0.000000 2.943588 6.216178 1.505502 2.581109 3.305822 0.000000 1.904912 6.838232 2.898146 2.515074 1.503221 3.290928 0.000000 4.584449 3.835208 1.369431 2.511441 3.548964 2.489248 3.806198 0.000000 1.842217 7.492554 2.615427 3.236505 3.392650 1.428687 2.973230 3.720368 0.000000 5.689134 2.488565 2.579884 3.073974 4.019815 3.935439 4.484693 1.511777 5.106622 0.000000 4.721862 4.935900 2.537184 1.417020 2.449708 3.569838 3.815490 3.242686 4.359337 3.425063 0.000000 3.780577 6.826298 3.836018 2.456862 1.415626 4.599560 2.550698 4.789484 4.584270 5.000621 2.817349 0.000000 7.010161 1.475347 3.645009 4.150783 5.302373 4.840743 5.937188 2.544160 6.172888 1.550111 4.059007 6.166097 0.000000 4.211025 6.419115 2.498607 3.691830 4.642489 1.428123 4.716498 2.998711 2.437616 4.443951 4.349207 5.878136 4.953421 0.000000 2.715597 8.674544 3.892600 4.576770 4.741507 2.469617 4.263557 4.890010 1.421101 6.351023 5.566796 5.828658 7.289840 2.793772 0.000000 5.344893 5.750263 3.838602 2.460974 2.834473 4.796542 4.337425 4.569939 5.342134 4.538850 1.412933 2.443422 5.139836 5.653432 6.520257 0.000000 4.956132 6.651461 4.347610 2.843926 2.457367 5.219216 3.845251 5.209135 5.436835 5.223041 2.446783 1.412317 6.102993 6.310303 6.634869 1.413748 0.000000 4.669479 7.762357 3.822390 4.915249 5.707319 2.488513 5.623112 4.368545 2.841572 5.829817 5.565196 6.896546 6.289335 1.407520 2.436677 6.783068 7.372007 0.000000 4.067903 8.801801 4.370938 5.275706 5.745670 2.869971 5.435460 5.160433 2.465570 6.663175 6.085931 6.871946 7.350017 2.434039 1.407289 7.161901 7.510924 1.413937 0.000000 9.432510 1.473926 6.086046 6.362237 7.454309 7.288314 8.218534 5.024420 8.636199 3.839121 5.928292 8.063915 2.483122 7.273958 9.733248 6.682080 7.724216 8.544105 9.703377 0.000000 2.463786 6.275000 2.662365 2.745707 2.177785 3.187592 1.101630 3.225032 3.126798 3.876773 4.116705 3.375720 5.388988 4.532494 4.431889 4.857849 4.563889 5.515314 5.473284 7.688029 0.000000 2.401290 7.586778 3.982065 3.447351 2.179773 4.364635 1.102081 4.812063 3.876363 5.328477 4.621374 2.690921 6.817746 5.789217 5.040128 4.883248 4.095856 6.626780 6.307996 9.000987 1.797599 0.000000 4.975034 4.227448 2.115647 3.494230 4.473469 2.648469 4.486299 1.101049 3.876659 2.220844 4.249591 5.784524 2.898582 2.756035 4.828772 5.614964 6.266951 3.988223 4.885524 5.282799 3.783385 5.492841 0.000000 6.016708 2.681466 3.287178 3.856945 4.544559 4.541637 4.722645 2.145239 5.590177 1.112593 4.396968 5.545532 2.167932 5.095198 6.826007 5.425765 5.932123 6.422719 7.190039 4.084279 3.921456 5.447277 2.532959 0.000000 5.595715 2.729829 2.749150 2.655479 3.455443 4.243419 4.165271 2.177488 5.281414 1.102957 2.827797 4.205507 2.172744 4.968037 6.619159 3.710717 4.318265 6.370289 7.088366 4.106901 3.746605 4.903755 3.130589 1.781593 0.000000 5.442576 4.480707 2.734465 2.171491 3.439426 3.700663 4.684966 3.156122 4.735305 3.298909 1.095751 3.913051 3.524458 4.128207 5.830616 2.179913 3.440990 5.356578 6.101714 5.281769 4.834579 5.577831 4.041591 4.383667 2.924704 0.000000 7.302385 2.173212 3.952916 4.784303 5.973832 4.892318 6.437492 2.723983 6.264450 2.193271 4.837394 6.979157 1.121650 4.739515 7.238710 6.037907 7.012483 5.967000 7.124288 2.795228 5.794827 7.372973 2.628271 2.563844 3.097314 4.227284 0.000000 7.042054 2.102778 3.620478 3.944414 5.229227 4.751113 6.079968 2.837235 6.111913 2.182029 3.529746 5.983102 1.108119 4.771057 7.183052 4.578841 5.717599 6.084234 7.182549 2.715778 5.710958 7.002678 3.313933 3.084305 2.490049 2.774992 1.786612 0.000000 3.927708 7.716920 4.711995 3.447248 2.174311 5.355559 2.763641 5.660527 5.103226 5.869693 3.913978 1.096639 7.119861 6.699574 6.274238 3.438316 2.178452 7.632333 7.444015 8.997890 3.673698 2.452420 6.611483 6.282860 5.074195 5.009664 7.926860 7.012256 0.000000 5.101168 5.667844 2.641345 3.859176 5.031665 2.166038 5.297400 2.726587 3.423795 3.995021 4.269325 6.230492 4.193682 1.095406 3.888678 5.637370 6.490420 2.169047 3.426866 6.384342 5.019349 6.396478 2.406374 4.714670 4.625975 3.800330 3.879692 3.955660 7.147399 0.000000 2.747320 9.634215 4.784378 5.297973 5.204491 3.456137 4.560978 5.830360 2.175604 7.254555 6.324226 6.163980 8.282023 3.890124 1.096385 7.136649 7.066631 3.430247 2.170130 10.741034 4.846965 5.141060 5.805786 7.673564 7.452493 6.702666 8.268536 8.194971 6.437507 4.985047 0.000000 6.387917 5.953497 4.713217 3.450377 3.930023 5.652349 5.432909 5.325007 6.277201 5.156273 2.177298 3.438360 5.478957 6.343818 7.384763 1.095559 2.180884 7.447033 7.913453 6.684184 5.931539 5.961730 6.343189 6.091189 4.330875 2.509595 6.403101 4.770636 4.346665 6.207275 8.027075 0.000000 5.803509 7.437979 5.443188 3.939510 3.448622 6.283623 4.727351 6.282935 6.420476 6.202108 3.441235 2.178820 7.020134 7.364192 7.564590 2.181307 1.095587 8.384412 8.470086 8.448990 5.500049 4.791466 7.349675 6.879534 5.237442 4.348893 7.976606 6.604546 2.510055 7.546009 7.916467 2.515935 0.000000 5.763615 8.120176 4.672860 5.799775 6.701796 3.473519 6.683420 5.031895 3.936626 6.419278 6.304228 7.873445 6.652167 2.174601 3.434393 7.541763 8.249438 1.095155 2.185219 8.743688 6.530447 7.702303 4.525549 7.020615 7.044480 5.937543 6.193356 6.403896 8.653250 2.498987 4.342102 8.108421 9.254120 0.000000 4.878568 9.836001 5.466131 6.342145 6.760500 3.965260 6.398357 6.230118 3.452777 7.734881 7.115552 7.835853 8.375036 3.433859 2.170464 8.146999 8.472736 2.187170 1.095393 10.691858 6.464752 7.205895 5.891707 8.243505 8.180259 7.111234 8.091008 8.191612 8.355102 4.341700 2.493645 8.866992 9.394979 2.531822 0.000000 8.281062 1.028865 5.233595 5.563936 6.406464 6.540088 6.902951 4.063370 7.748510 2.662571 5.542953 7.119710 2.084582 6.823779 8.951715 6.355171 7.101324 8.158832 9.140783 2.092599 6.222479 7.576622 4.362872 2.410202 2.976859 5.227721 2.559218 2.974633 7.921890 6.142866 9.874073 6.662830 7.889821 8.555148 10.177100 0.000000 9.788915 2.188303 6.397547 6.900375 8.059297 7.451285 8.716252 5.241651 8.836718 4.248044 6.568509 8.801137 2.801862 7.251683 9.831015 7.463051 8.540280 8.431501 9.663597 1.118626 8.111865 9.556999 5.269748 4.419927 4.754712 5.844949 2.649174 3.108176 9.752544 6.294077 10.870064 7.507035 9.328647 8.512722 10.600345 2.598802 0.000000 10.239949 2.119365 6.980967 7.150655 8.138072 8.250877 8.901470 5.919228 9.563568 4.607912 6.696381 8.645743 3.425022 8.316911 10.709006 7.307746 8.272271 9.607174 10.738561 1.104470 8.360658 9.601930 6.215793 4.695699 4.746844 6.132768 3.793194 3.722356 9.523804 7.455146 11.694082 7.259134 8.912060 9.831207 11.741001 2.389905 1.800028 0.000000 9.502411 2.117337 6.125341 6.266929 7.430305 7.292724 8.355191 5.236329 8.652380 4.176075 5.609725 7.939712 2.775419 7.226469 9.719725 6.273861 7.430907 8.473508 9.651829 1.106142 7.952521 9.167432 5.588940 4.669536 4.306410 4.853834 3.195546 2.543513 8.923949 6.310699 10.737553 6.122542 8.105324 8.640783 10.625815 2.986013 1.792480 1.782144 0.000000 0.3917486 0.2152980 0.1607382 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= 238 238 238 238 238 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 66179 LenC2= 11678 LenP2D= 36954. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 6.59D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 239 239 239 239 239 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1148.59774592886 -1148.70315645693 -0.105410528073 -1148.93484233629 -0.231685879353 -1148.93841114463 -0.003568808347 -1148.96453382675 -0.026122682112 -1148.96602855470 -0.001494727956 -1148.96615791956 -0.000129364862 -1148.96618772257 -0.000029803005 -1148.96618971862 -0.000001996051 -1148.96618211153 0.000007607088 -1148.96618245038 -0.000000338849 -1148.96618236506 0.000000085318 -1148.96618264289 -0.000000277824 -1148.96618265130 -0.000000008417 -1148.96618265231 -0.000000001005 -1148.96618265238 -0.000000000075 -1148.96618265243 -0.000000000045 -1148.96618265 17 1.145090494659e+03 -5.891956928996e+03 1.996994378195e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255387. IVT= 203128 IEndB= 203128 NGot= 939524096 MDV= 477803198 LenX= 477803198 LenY= 477742241 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.16651278e-01 6.28619419e-01 2.82124000e-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 16 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.025141106 -0.009202289 0.001130930 -0.002174067 -0.008502816 -0.006861202 0.005554041 0.002317994 0.006986539 0.012976905 -0.000297309 -0.007368641 0.002721785 -0.007354182 0.005355704 -0.010054985 -0.006004526 -0.006865388 -0.027013910 -0.002820940 0.006768865 -0.011272287 0.004140846 0.004228447 0.008432901 0.006493718 -0.004744510 -0.001658025 0.009345205 0.009035667 -0.000548671 0.003569160 -0.005231452 0.001037535 -0.005266596 0.004195795 0.001218549 -0.008299951 0.003672135 -0.001951807 0.005201675 0.000368351 0.007276815 -0.005455252 0.002470187 -0.007859284 0.000516033 -0.009359401 -0.002904773 -0.012624963 -0.001142676 -0.007120660 0.014675559 -0.005504748 0.014084075 -0.004256753 0.000806902 -0.011781383 -0.002981383 0.001599125 0.000969590 0.006952855 0.001227154 0.005735662 -0.004771933 0.000915028 0.003750160 0.006507941 0.001584507 -0.003741248 0.003441336 0.009575152 0.001586097 -0.003992267 -0.006731388 0.000343984 0.006133897 -0.001143954 0.007705295 0.014109560 0.000446319 -0.000835694 -0.000723496 -0.005987610 0.002781037 -0.004259984 0.004591892 -0.006589242 -0.001795148 0.000069107 0.001366274 -0.005250762 0.003423546 -0.004251498 -0.000463308 -0.004885068 -0.002293072 -0.006145794 -0.001446024 0.000282332 0.005928614 -0.003109035 0.006607125 0.000865411 -0.000657453 -0.001731037 -0.004289428 0.009975596 -0.000587174 0.016317035 -0.001997000 -0.007398218 -0.000949750 0.000137321 0.002195769 -0.000808008 -0.005528719 0.027013910 0.006811141 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1148.98481444589 -1148.98482443655 -0.000009990666 -1148.98482438592 0.000000050630 -1148.98482447244 -0.000000086518 -1148.98482448447 -0.000000012025 -1148.98482448615 -0.000000001686 -1148.98482448625 -0.000000000099 -1148.98482448624 0.000000000009 -1148.98482449 8 1.143878559726e+03 -5.831540518690e+03 1.967497693521e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255387. IVT= 203128 IEndB= 203128 NGot= 939524096 MDV= 477803198 LenX= 477803198 LenY= 477742241 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= 30381 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -88.085197 -13.978109 -9.939532 -9.932595 -9.921793 -9.920055 -9.919631 -9.917592 -9.917428 -9.909926 -9.908322 -9.907878 -9.907384 -9.906620 -9.906065 -9.905580 -9.904655 -9.904610 -9.901936 -9.896995 -7.686294 -5.709704 -5.704544 -5.695461 -0.817153 -0.798192 -0.778640 -0.737620 -0.730894 -0.692163 -0.691037 -0.677055 -0.655488 -0.636459 -0.597842 -0.592735 -0.562952 -0.548880 -0.541555 -0.530673 -0.517866 -0.490080 -0.455911 -0.447274 -0.432979 -0.426715 -0.416604 -0.412806 -0.404061 -0.399351 -0.389127 -0.384094 -0.377930 -0.374077 -0.367060 -0.358321 -0.353919 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80.073140 495.364124 1.143878559726D+03 PT3020.900S 2017-04-21T00:14:48.000+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 S N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.213924 -0.256452 0.171231 0.248938 0.361437 0.466448 -0.949425 -0.351061 -0.431992 -0.474317 -0.401350 -0.422378 -0.394795 -0.406140 -0.280727 -0.245181 -0.240526 -0.254923 -0.242817 -0.648103 0.292523 0.277650 0.264323 0.197407 0.275980 0.248710 0.194233 0.221888 0.239911 0.252759 0.244000 0.234995 0.231544 0.233383 0.235790 0.244650 0.191327 0.229724 0.227411 0.00000 -9.92005 -9.91963 -9.91759 -9.91743 -9.90993 -9.90832 -9.90788 -9.90738 -9.90662 -9.90607 -9.90558 -9.90466 -9.90461 -9.90194 -9.89699 -7.68629 -5.70970 -5.70454 -5.69546 -0.81715 -0.79819 -0.77864 -0.73762 -0.73089 -0.69216 -0.69104 -0.67705 -0.65549 -0.63646 -0.59784 -0.59274 -0.56295 -0.54888 -0.54156 -0.53067 -0.51787 -0.49008 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.08520 -13.97811 -9.93953 -9.93259 -9.92179 -9.92005 -9.91963 -9.91759 -9.91743 -9.90993 -9.90832 -9.90788 -9.90738 -9.90662 -9.90607 -9.90558 -9.90466 -9.90461 -9.90194 -9.89699 -7.68629 -5.70970 -5.70454 -5.69546 -0.81715 -0.79819 -0.77864 -0.73762 -0.73089 -0.69216 -0.69104 -0.67705 -0.65549 -0.63646 -0.59784 -0.59274 -0.56295 -0.54888 -0.54156 -0.53067 -0.51787 -0.49008 -0.45591 -0.44727 -0.43298 -0.42671 -0.41660 -0.41281 -0.40406 -0.39935 -0.38913 -0.38409 -0.37793 -0.37408 -0.36706 -0.35832 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10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 0.74106 1.22731 0.97856 1.00658 1.08015 0.86645 1.79355 1.79594 1.80533 0.21205 0.21139 0.21002 0.63205 0.66647 0.78517 0.50213 0.54014 0.79207 1.15935 0.83106 0.83402 0.74334 0.90863 1.18794 0.94812 0.11190 0.43733 0.13144 1.17436 0.81381 0.74605 0.49057 0.89199 0.89169 0.80950 -0.06402 -0.11394 0.20937 1.17436 0.81373 0.74922 0.50052 0.82454 0.90062 0.87124 0.10936 -0.16144 -0.02062 1.17439 0.81384 0.75348 0.40207 0.81067 0.92039 0.85593 0.09379 -0.15809 -0.04193 1.17435 0.81380 0.74838 0.45842 0.89458 0.88037 0.81953 -0.17989 -0.15681 0.10578 1.17430 0.81407 0.70942 0.91560 0.79189 0.95544 0.90959 0.11680 0.33225 0.18719 1.17444 0.81396 0.74977 0.54833 0.89534 0.90349 0.78110 0.05620 0.17153 0.21671 1.17444 0.81378 0.73578 0.75818 0.93465 0.82095 0.80341 0.05393 0.07064 0.21666 1.17425 0.81414 0.72194 0.67584 0.86209 0.92113 0.89632 0.11026 0.17131 0.13520 1.17439 0.81395 0.75305 0.55162 0.81127 0.93450 0.86446 0.20097 0.14493 0.14744 1.17439 0.81402 0.75265 0.55021 0.81825 0.92430 0.86843 0.18831 0.15069 0.16621 1.17438 0.81426 0.73406 0.61377 0.79110 0.90548 0.91610 0.01732 0.18755 0.19868 1.17441 0.81397 0.75400 0.55344 0.94015 0.87071 0.79505 0.15457 0.13474 0.19943 1.17437 0.81406 0.75134 0.53322 0.91683 0.89192 0.80848 0.10197 0.08632 0.18674 1.17441 0.81414 0.75482 0.52921 0.81791 0.91163 0.87517 0.21730 -0.03284 0.17970 1.17441 0.81415 0.75478 0.53617 0.81137 0.93441 0.85888 0.16744 0.10511 0.07898 1.17439 0.81415 0.75235 0.52301 0.91035 0.89898 0.80353 -0.02398 0.17250 0.23076 1.17442 0.81415 0.75549 0.53333 0.93561 0.87925 0.78908 0.11319 0.05373 0.19128 1.17429 0.81443 0.73331 0.67921 0.88175 0.88683 0.90545 0.16688 0.18084 0.20108 0.50728 0.20099 0.50970 0.22235 0.51553 0.23813 0.51025 0.29743 0.51106 0.23173 0.51569 0.24347 0.51312 0.30362 0.51586 0.26834 0.51610 0.24850 0.51661 0.23552 0.51443 0.24511 0.51581 0.25452 0.51586 0.25584 0.51587 0.25563 0.51579 0.25371 0.50619 0.24244 0.51079 0.30009 0.51285 0.26470 0.51292 0.26104 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 S N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.153598 -0.293124 0.150617 0.238450 0.375455 0.441475 -0.906549 -0.310858 -0.382424 -0.482476 -0.396595 -0.407475 -0.352699 -0.390473 -0.265250 -0.241452 -0.235704 -0.256042 -0.239528 -0.624078 0.291733 0.267946 0.246336 0.192314 0.257211 0.240838 0.183261 0.215800 0.235403 0.247869 0.240457 0.229674 0.228307 0.228501 0.230493 0.251375 0.189123 0.222457 0.226032 0.00000 -7.15377146e-01 5.04781435e-01 1.19583944e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8183 1.2830 0.3040 2.2461 -123.6769 -113.2404 -122.5673 -1.6433 -1.9653 -2.1155 -3.8487 6.5878 -2.7391 -1.6433 -1.9653 -2.1155 -3.2385 -4.2538 -32.5451 -26.4602 58.3960 -21.8300 -37.4384 3.2005 -14.8562 -25.3833 -5274.2117 -2903.4625 -825.5765 229.8977 -178.4271 351.6305 -0.0715 -63.5087 38.5164 -1393.0829 -1056.7188 -620.6666 31.3734 -30.5899 99.8683 0 -1148.9848245 9.119E-9 2.986E-5 -2.861402,4.8978783,-2.0364763,-1.2217521,-1.461136,-1.5727979 C01 [X(C18H19N1S1)] -0.7153771 0.5047814 0.1195839 @ -0.000059633 -0.000076005 0.000028350 0.000014554 -0.000030790 0.000024555 0.000009388 -0.000001708 -0.000016608 0.000027899 0.000052802 0.000029076 -0.000024374 -0.000083019 -0.000020987 -0.000075986 -0.000018252 0.000006956 0.000091510 0.000041828 0.000000519 -0.000076014 -0.000009830 -0.000030840 0.000066971 0.000097854 -0.000008787 0.000006159 -0.000027739 0.000130292 -0.000027239 -0.000023700 -0.000000949 0.000006498 0.000032149 0.000013123 0.000033194 0.000016858 -0.000025428 0.000062099 0.000023604 -0.000006802 -0.000001537 -0.000001850 -0.000030543 0.000006021 -0.000014011 0.000013372 -0.000010228 0.000003416 -0.000008016 -0.000014813 0.000003704 -0.000001365 -0.000011367 0.000007698 -0.000023367 -0.000049970 0.000017681 -0.000009145 -0.000008997 0.000012593 -0.000009283 0.000016073 -0.000002666 -0.000002880 0.000033856 -0.000000923 0.000015994 -0.000001019 0.000028495 -0.000043162 0.000008908 -0.000003596 -0.000035574 0.000006774 0.000004386 0.000001373 -0.000000783 0.000008963 -0.000007472 -0.000016301 0.000000904 -0.000006884 0.000012128 0.000003722 0.000013117 -0.000019547 -0.000011191 -0.000010396 -0.000008179 -0.000003429 0.000012121 -0.000000760 -0.000002708 0.000003977 -0.000000330 -0.000005365 0.000011854 -0.000010250 -0.000003148 -0.000018134 0.000002372 0.000001673 -0.000006280 -0.000015019 -0.000015723 0.000011416 0.000011507 -0.000000916 -0.000008592 0.000015479 -0.000008283 0.000021775 0.000000954 -0.000013477 -0.000006376 262.2642999999998 AuxInfo=1/0/N:20,17,16,18,19,10,12,11,14,8,15,13,7,5,4,3,6,9,2,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3/rA:39SNC3C3C3C3CC3C3CC3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s1s5;s3;s1s6;s8;s4;s5;s2s10;s6;s9;s11;s12s16;s14;s15s18;s2;s7;s7;s8;s10;s10;s11;s13;s13;s12;s14;s15;s16;s17;s18;s19;s2;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000013304 EM64L-G09RevD.01 21-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C18H19NS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 262.2642999999998 0 1 AuxInfo=1/0/N:20,17,16,18,19,10,12,11,14,8,15,13,7,5,4,3,6,9,2,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3/rA:39SNC3C3C3C3CC3C3CC3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s1s5;s3;s1s6;s8;s4;s5;s2s10;s6;s9;s11;s12s16;s14;s15s18;s2;s7;s7;s8;s10;s10;s11;s13;s13;s12;s14;s15;s16;s17;s18;s19;s2;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26394.inp" -scrdir="/scratch/" chk=000013304-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000013304 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 32 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000162 0.000049 0.055745 0.013812 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.173953e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1571.1793961370 246 568 246 75 75 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 39 39 39 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 0 262.2642999999998 AuxInfo=1/0/N:20,17,16,18,19,10,12,11,14,8,15,13,7,5,4,3,6,9,2,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3/rA:39SNC3C3C3C3CC3C3CC3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s1s5;s3;s1s6;s8;s4;s5;s2s10;s6;s9;s11;s12s16;s14;s15s18;s2;s7;s7;s8;s10;s10;s11;s13;s13;s12;s14;s15;s16;s17;s18;s19;s2;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.139294 0.000000 3.454861 4.911445 0.000000 3.473734 5.167279 1.503781 0.000000 2.834714 6.158608 2.539784 1.424272 0.000000 2.943589 6.216177 1.505501 2.581109 3.305822 0.000000 1.904912 6.838232 2.898147 2.515074 1.503221 3.290928 0.000000 4.584449 3.835208 1.369431 2.511441 3.548963 2.489248 3.806198 0.000000 1.842218 7.492554 2.615426 3.236506 3.392651 1.428687 2.973230 3.720367 0.000000 5.689134 2.488565 2.579884 3.073974 4.019814 3.935438 4.484693 1.511777 5.106622 0.000000 4.721862 4.935900 2.537184 1.417020 2.449708 3.569838 3.815490 3.242686 4.359338 3.425063 0.000000 3.780577 6.826298 3.836019 2.456862 1.415626 4.599560 2.550698 4.789484 4.584270 5.000621 2.817350 0.000000 7.010162 1.475347 3.645010 4.150783 5.302372 4.840743 5.937188 2.544160 6.172888 1.550112 4.059007 6.166097 0.000000 4.211026 6.419115 2.498607 3.691830 4.642490 1.428123 4.716499 2.998711 2.437616 4.443951 4.349207 5.878137 4.953421 0.000000 2.715597 8.674544 3.892600 4.576771 4.741508 2.469617 4.263556 4.890010 1.421100 6.351023 5.566797 5.828658 7.289841 2.793772 0.000000 5.344893 5.750263 3.838603 2.460973 2.834474 4.796542 4.337426 4.569939 5.342135 4.538850 1.412933 2.443423 5.139836 5.653432 6.520257 0.000000 4.956132 6.651461 4.347611 2.843925 2.457368 5.219216 3.845252 5.209134 5.436835 5.223041 2.446782 1.412318 6.102993 6.310303 6.634869 1.413747 0.000000 4.669480 7.762357 3.822390 4.915250 5.707320 2.488514 5.623112 4.368545 2.841571 5.829817 5.565197 6.896547 6.289335 1.407520 2.436677 6.783068 7.372007 0.000000 4.067903 8.801801 4.370938 5.275707 5.745671 2.869971 5.435460 5.160433 2.465569 6.663174 6.085931 6.871946 7.350018 2.434040 1.407289 7.161901 7.510924 1.413938 0.000000 9.432510 1.473926 6.086046 6.362237 7.454309 7.288313 8.218535 5.024421 8.636199 3.839121 5.928291 8.063915 2.483122 7.273958 9.733248 6.682080 7.724216 8.544104 9.703377 0.000000 2.463786 6.275000 2.662365 2.745708 2.177785 3.187592 1.101630 3.225032 3.126799 3.876773 4.116705 3.375720 5.388988 4.532495 4.431889 4.857850 4.563890 5.515315 5.473285 7.688028 0.000000 2.401290 7.586778 3.982066 3.447351 2.179773 4.364635 1.102081 4.812063 3.876364 5.328477 4.621375 2.690921 6.817746 5.789218 5.040128 4.883249 4.095857 6.626781 6.307996 9.000987 1.797599 0.000000 4.975034 4.227449 2.115646 3.494230 4.473469 2.648468 4.486299 1.101050 3.876658 2.220844 4.249590 5.784524 2.898583 2.756034 4.828772 5.614964 6.266951 3.988222 4.885523 5.282799 3.783385 5.492841 0.000000 6.016709 2.681466 3.287179 3.856946 4.544559 4.541637 4.722646 2.145240 5.590178 1.112593 4.396968 5.545533 2.167933 5.095198 6.826008 5.425766 5.932124 6.422719 7.190039 4.084278 3.921456 5.447277 2.532960 0.000000 5.595715 2.729829 2.749150 2.655479 3.455443 4.243419 4.165272 2.177488 5.281414 1.102957 2.827797 4.205507 2.172744 4.968038 6.619159 3.710717 4.318265 6.370290 7.088366 4.106900 3.746605 4.903755 3.130589 1.781593 0.000000 5.442575 4.480707 2.734465 2.171490 3.439425 3.700663 4.684966 3.156121 4.735304 3.298909 1.095751 3.913052 3.524458 4.128207 5.830616 2.179913 3.440989 5.356578 6.101714 5.281769 4.834579 5.577831 4.041591 4.383667 2.924704 0.000000 7.302385 2.173213 3.952916 4.784304 5.973832 4.892318 6.437492 2.723984 6.264450 2.193271 4.837394 6.979158 1.121650 4.739515 7.238710 6.037908 7.012483 5.967000 7.124288 2.795228 5.794828 7.372973 2.628271 2.563844 3.097314 4.227284 0.000000 7.042054 2.102778 3.620478 3.944414 5.229227 4.751112 6.079968 2.837235 6.111913 2.182028 3.529746 5.983103 1.108118 4.771056 7.183052 4.578842 5.717599 6.084234 7.182549 2.715778 5.710958 7.002678 3.313933 3.084305 2.490049 2.774993 1.786612 0.000000 3.927708 7.716920 4.711995 3.447247 2.174311 5.355559 2.763642 5.660527 5.103226 5.869693 3.913977 1.096638 7.119861 6.699574 6.274238 3.438316 2.178452 7.632334 7.444015 8.997890 3.673698 2.452420 6.611483 6.282860 5.074195 5.009663 7.926860 7.012256 0.000000 5.101169 5.667844 2.641344 3.859177 5.031665 2.166037 5.297400 2.726587 3.423795 3.995021 4.269325 6.230493 4.193682 1.095406 3.888679 5.637370 6.490420 2.169048 3.426867 6.384341 5.019349 6.396479 2.406374 4.714670 4.625975 3.800329 3.879691 3.955659 7.147399 0.000000 2.747320 9.634214 4.784377 5.297973 5.204491 3.456138 4.560977 5.830360 2.175603 7.254555 6.324226 6.163979 8.282023 3.890124 1.096385 7.136649 7.066631 3.430247 2.170130 10.741034 4.846965 5.141059 5.805785 7.673564 7.452493 6.702666 8.268536 8.194971 6.437507 4.985047 0.000000 6.387917 5.953496 4.713218 3.450377 3.930023 5.652348 5.432910 5.325007 6.277201 5.156273 2.177298 3.438361 5.478957 6.343818 7.384763 1.095560 2.180885 7.447033 7.913453 6.684183 5.931539 5.961731 6.343188 6.091190 4.330875 2.509594 6.403101 4.770636 4.346665 6.207275 8.027075 0.000000 5.803508 7.437979 5.443188 3.939509 3.448621 6.283623 4.727351 6.282934 6.420475 6.202108 3.441234 2.178819 7.020133 7.364192 7.564590 2.181306 1.095586 8.384412 8.470086 8.448989 5.500049 4.791465 7.349675 6.879534 5.237442 4.348893 7.976606 6.604546 2.510054 7.546009 7.916466 2.515936 0.000000 5.763616 8.120177 4.672859 5.799776 6.701796 3.473519 6.683420 5.031896 3.936625 6.419278 6.304229 7.873446 6.652167 2.174601 3.434393 7.541764 8.249438 1.095155 2.185219 8.743688 6.530447 7.702303 4.525548 7.020616 7.044480 5.937543 6.193357 6.403896 8.653250 2.498988 4.342102 8.108421 9.254120 0.000000 4.878569 9.836001 5.466131 6.342146 6.760501 3.965261 6.398357 6.230118 3.452777 7.734882 7.115553 7.835853 8.375037 3.433859 2.170465 8.147000 8.472737 2.187171 1.095394 10.691858 6.464753 7.205896 5.891706 8.243506 8.180260 7.111235 8.091008 8.191613 8.355102 4.341701 2.493645 8.866993 9.394979 2.531822 0.000000 8.281062 1.028865 5.233595 5.563936 6.406463 6.540087 6.902951 4.063370 7.748510 2.662571 5.542953 7.119711 2.084581 6.823779 8.951715 6.355171 7.101323 8.158832 9.140783 2.092599 6.222478 7.576621 4.362872 2.410201 2.976859 5.227721 2.559218 2.974633 7.921890 6.142866 9.874073 6.662830 7.889821 8.555148 10.177100 0.000000 9.788915 2.188303 6.397547 6.900376 8.059297 7.451285 8.716252 5.241651 8.836718 4.248045 6.568509 8.801138 2.801862 7.251683 9.831016 7.463052 8.540280 8.431501 9.663597 1.118627 8.111865 9.556999 5.269748 4.419927 4.754712 5.844950 2.649174 3.108176 9.752544 6.294077 10.870064 7.507035 9.328647 8.512722 10.600346 2.598802 0.000000 10.239949 2.119366 6.980967 7.150655 8.138072 8.250876 8.901471 5.919229 9.563568 4.607912 6.696380 8.645743 3.425022 8.316911 10.709006 7.307746 8.272270 9.607174 10.738561 1.104470 8.360658 9.601930 6.215794 4.695699 4.746844 6.132768 3.793194 3.722356 9.523804 7.455146 11.694081 7.259133 8.912060 9.831208 11.741001 2.389906 1.800028 0.000000 9.502411 2.117337 6.125342 6.266928 7.430305 7.292723 8.355191 5.236329 8.652380 4.176075 5.609725 7.939713 2.775418 7.226468 9.719725 6.273862 7.430907 8.473508 9.651829 1.106142 7.952521 9.167432 5.588940 4.669535 4.306410 4.853834 3.195546 2.543513 8.923948 6.310699 10.737553 6.122541 8.105324 8.640783 10.625816 2.986013 1.792481 1.782143 0.000000 C18H19NS 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 0 262.2642999999998 AuxInfo=1/0/N:20,17,16,18,19,10,12,11,14,8,15,13,7,5,4,3,6,9,2,1/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3/rA:39SNC3C3C3C3CC3C3CC3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s1s5;s3;s1s6;s8;s4;s5;s2s10;s6;s9;s11;s12s16;s14;s15s18;s2;s7;s7;s8;s10;s10;s11;s13;s13;s12;s14;s15;s16;s17;s18;s19;s2;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3917486 0.2152980 0.1607382 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13203 NPrTT= 66179 LenC2= 11678 LenP2D= 36954. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 6.59D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 238 239 239 239 239 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1148.64568591269 -1148.73197175648 -0.086285843788 -1148.95044202586 -0.218470269386 -1148.95550961359 -0.005067587725 -1148.98269118839 -0.027181574799 -1148.98479087014 -0.002099681751 -1148.98497361653 -0.000182746388 -1148.98501061480 -0.000036998271 -1148.98501290295 -0.000002288152 -1148.98478535587 0.000227547077 -1148.98478569520 -0.000000339327 -1148.98478567074 0.000000024459 -1148.98478598348 -0.000000312735 -1148.98478599304 -0.000000009563 -1148.98478599445 -0.000000001413 -1148.98478599467 -0.000000000219 -1148.98478599472 -0.000000000045 -1148.98478599470 0.000000000021 -1148.98478599 18 1.143878852449e+03 -5.831540822228e+03 1.967497787648e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469255795. IVT= 203536 IEndB= 203536 NGot= 939524096 MDV= 477802790 LenX= 477802790 LenY= 477741833 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= 30381 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523456 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469063787. 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.28D-14 1.00D-09 XBig12= 4.91D+02 1.10D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.28D-14 1.00D-09 XBig12= 1.32D+02 1.33D+00. 117 vectors produced by pass 2 Test12= 1.28D-14 1.00D-09 XBig12= 5.93D-01 5.67D-02. 117 vectors produced by pass 3 Test12= 1.28D-14 1.00D-09 XBig12= 2.29D-04 1.34D-03. 75 vectors produced by pass 4 Test12= 1.28D-14 1.00D-09 XBig12= 3.47D-08 1.70D-05. 9 vectors produced by pass 5 Test12= 1.28D-14 1.00D-09 XBig12= 3.99D-12 1.14D-07. 3 vectors produced by pass 6 Test12= 1.28D-14 1.00D-09 XBig12= 1.87D-15 3.15D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 555 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 219.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 256.482 -9.689 246.682 -11.412 -14.775 156.546 455.014 10.174 462.659 -38.338 -49.605 302.555 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3685S 2017-04-21T00:30:44.000+02:00 -88.08519 -13.97811 -9.93953 -9.93259 -9.92180 -9.92006 -9.91961 -9.91758 -9.91742 -9.90993 -9.90832 -9.90788 -9.90738 -9.90661 -9.90606 -9.90558 -9.90465 -9.90462 -9.90193 -9.89700 -7.68629 -5.70970 -5.70454 -5.69546 -0.81715 -0.79819 -0.77864 -0.73762 -0.73089 -0.69216 -0.69104 -0.67705 -0.65549 -0.63646 -0.59784 -0.59273 -0.56295 -0.54888 -0.54156 -0.53067 -0.51787 -0.49008 -0.45591 -0.44727 -0.43298 -0.42671 -0.41660 -0.41281 -0.40406 -0.39935 -0.38913 -0.38409 -0.37793 -0.37407 -0.36706 -0.35832 -0.35392 -0.33698 -0.33227 -0.32841 -0.31965 -0.31893 -0.31656 -0.30898 -0.30299 -0.29625 -0.28950 -0.27823 -0.25190 -0.24705 -0.22430 -0.21667 -0.20762 -0.17699 -0.16390 -0.05954 -0.04460 -0.03794 -0.03390 -0.00666 0.01581 0.02896 0.06446 0.08543 0.08939 0.09756 0.10273 0.11395 0.11511 0.11837 0.12246 0.12866 0.13783 0.13870 0.13894 0.14571 0.15043 0.15132 0.15709 0.16015 0.16936 0.17606 0.17725 0.18656 0.19254 0.19486 0.20366 0.20851 0.21386 0.22542 0.23034 0.23533 0.24213 0.24682 0.25001 0.26007 0.26464 0.26727 0.27328 0.27512 0.28242 0.28927 0.29300 0.30767 0.31138 0.31744 0.33033 0.33347 0.34235 0.34808 0.35088 0.35328 0.35584 0.36496 0.36605 0.36985 0.37512 0.37975 0.38494 0.39103 0.39815 0.40264 0.40564 0.41149 0.42298 0.42420 0.42868 0.44008 0.44493 0.44995 0.45166 0.46091 0.46557 0.47799 0.48688 0.50475 0.51596 0.52530 0.53065 0.54284 0.55131 0.56526 0.57211 0.57562 0.59231 0.59651 0.60240 0.61657 0.62322 0.62457 0.63837 0.64567 0.65836 0.67289 0.68989 0.70393 0.72592 0.74987 0.76292 0.77904 0.78663 0.79754 0.82771 0.85382 0.86047 0.89005 0.90219 0.91782 0.93133 0.94444 0.94632 0.96964 0.98452 0.99017 0.99708 1.00053 1.01220 1.03763 1.05252 1.06401 1.07306 1.08018 1.09569 1.10772 1.12110 1.12957 1.14673 1.16294 1.18807 1.20119 1.20640 1.21667 1.23392 1.24064 1.28288 1.29880 1.33123 1.33628 1.41981 1.48691 1.49326 1.51230 5.14451 5.16926 5.29164 7.54236 22.29754 22.42436 22.51473 22.52829 22.56788 22.57672 22.58115 22.58571 22.60561 22.62602 22.65621 22.67736 22.67890 22.69526 22.71156 22.75884 22.78318 22.80521 31.50150 191.80712 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 S N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.153679 -0.293103 0.150714 0.238693 0.375670 0.441312 -0.906838 -0.310841 -0.382363 -0.482470 -0.396738 -0.407652 -0.352768 -0.390495 -0.265281 -0.241511 -0.235707 -0.256019 -0.239446 -0.624096 0.291746 0.267975 0.246325 0.192308 0.257197 0.240836 0.183293 0.215829 0.235438 0.247881 0.240488 0.229691 0.228292 0.228493 0.230470 0.251372 0.189128 0.222455 0.226043 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 N C C C C C C C C C C C C C C C C C C 0.153679 -0.041731 0.150714 0.238693 0.375670 0.441312 -0.347117 -0.064516 -0.382363 -0.032965 -0.155902 -0.172214 0.046354 -0.142613 -0.024793 -0.011821 -0.007415 -0.027526 -0.008976 0.013530 0.00000 -8.14008720e-01 -3.11198605e-01 -1.45900108e-01 2.56481574e+02 -9.68869754e+00 2.46682070e+02 -1.14117921e+01 -1.47753482e+01 1.56546357e+02 -10.5661 -0.0017 -0.0016 0.0016 0.9165 6.9746 25.1169 34.1091 45.5867 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.0389 33.9738 45.5793 69.7183 82.3874 95.5277 97.6080 127.8828 146.0594 178.6390 216.7057 232.6612 241.6804 254.5860 285.3363 309.3380 329.6446 370.1079 388.9750 430.9831 446.1867 450.0707 467.6584 483.1952 516.0462 572.4679 585.5938 625.6051 645.3136 648.4226 657.3238 663.8679 712.8260 728.4324 752.9358 769.3334 771.7795 794.5182 823.5775 860.3397 878.8133 882.8993 884.4224 910.2485 947.2055 952.3831 957.0196 978.5709 988.8631 995.6814 1026.3812 1034.0418 1037.9506 1059.7776 1079.3043 1096.6966 1118.8672 1123.3194 1135.3062 1154.2950 1162.7245 1165.6247 1173.7443 1175.6732 1210.4437 1219.1785 1244.7217 1250.8589 1273.0745 1274.2919 1284.8750 1290.2859 1351.8566 1357.8272 1363.3894 1374.3668 1413.6448 1435.6754 1435.9026 1444.5137 1447.3541 1459.5899 1464.0376 1467.1131 1480.9630 1486.5484 1496.7312 1564.5075 1581.8462 1592.9024 1608.8610 1639.7889 2836.7750 2868.4312 2943.7011 3000.1835 3012.3988 3035.0828 3065.1999 3075.0520 3086.9015 3107.3050 3121.3402 3123.4173 3129.8123 3132.6129 3143.8608 3146.7037 3163.0136 3165.3654 3445.4302 4.1640 5.0143 4.5331 1.7806 4.0958 4.2076 3.0714 3.7124 4.0847 3.4330 3.1637 2.2797 1.6162 4.0382 3.7079 5.0577 3.9387 3.9455 3.7983 4.1600 3.4686 3.2228 3.4670 3.8759 4.2413 4.9064 4.1478 5.4251 5.4051 1.3609 4.5847 5.1701 5.2226 3.6450 1.3488 1.5426 2.5194 1.3553 3.0306 1.3311 1.7107 1.8353 1.4638 2.7233 1.4856 1.4755 1.9767 1.3268 1.3300 1.9247 5.8802 3.0593 2.3909 2.1962 2.0021 1.5484 1.7410 1.7681 1.8685 1.1346 2.2998 2.7148 1.0584 1.0888 1.6361 1.7379 1.3376 1.6737 1.1836 1.4191 1.4976 1.5470 3.3260 1.4715 2.1035 7.3237 2.0557 1.4488 1.3213 1.3651 1.2073 2.2114 1.1117 1.0820 2.8344 1.0694 1.0632 6.4343 6.7738 6.0870 6.4908 8.1246 1.0713 1.0568 1.0685 1.0857 1.0747 1.0583 1.0910 1.0993 1.0899 1.1067 1.0863 1.0860 1.0886 1.0881 1.0943 1.0939 1.1007 1.1011 1.0745 0.0015 0.0034 0.0055 0.0051 0.0164 0.0226 0.0172 0.0358 0.0513 0.0645 0.0875 0.0727 0.0556 0.1542 0.1779 0.2851 0.2522 0.3184 0.3386 0.4553 0.4069 0.3846 0.4467 0.5332 0.6655 0.9474 0.8380 1.2510 1.3261 0.3371 1.1671 1.3425 1.5635 1.1395 0.4505 0.5379 0.8842 0.5041 1.2111 0.5805 0.7784 0.8429 0.6746 1.3294 0.7853 0.7885 1.0667 0.7486 0.7663 1.1242 3.6497 1.9273 1.5176 1.4533 1.3741 1.0973 1.2841 1.3145 1.4189 0.8907 1.8319 2.1732 0.8591 0.8867 1.4123 1.5220 1.2210 1.5429 1.1302 1.3577 1.4567 1.5174 3.5812 1.5985 2.3038 8.1505 2.4204 1.7594 1.6050 1.6782 1.4901 2.7757 1.4039 1.3722 3.6627 1.3923 1.4033 9.2791 9.9864 9.0998 9.8989 12.8714 5.0795 5.1231 5.4554 5.7580 5.7462 5.7437 6.0396 6.1245 6.1188 6.2956 6.2355 6.2420 6.2828 6.2910 6.3723 6.3819 6.4884 6.4999 7.5151 0.1344 0.4552 0.6937 2.2782 1.2657 0.2833 1.2940 2.6541 0.6386 1.1482 0.2736 0.3899 1.1504 1.7141 1.5589 1.2062 1.7612 0.4342 3.9128 5.2920 1.4233 9.1711 1.7971 7.1706 1.5471 2.2756 15.6787 9.6217 19.3409 96.7675 6.1949 8.5446 4.6335 9.4657 55.4429 51.4146 35.4615 2.7857 2.2902 1.8430 3.9573 5.2221 7.5535 2.1141 1.3477 1.8829 2.5324 0.1184 0.7530 22.7522 30.4656 9.7537 7.2673 2.2152 4.4630 8.3285 7.8036 9.1280 11.6822 3.7959 24.8999 14.1236 0.3691 0.6556 0.7039 4.5742 4.3443 4.3554 4.3537 3.7948 1.1448 3.2180 1.3491 18.7094 4.5550 0.1332 20.8770 1.2985 3.4224 12.4829 20.3371 38.3756 4.1977 8.4997 11.8073 15.5944 8.0675 9.1531 0.5006 11.2158 0.1883 2.1055 83.7868 184.1077 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