Gaussian 09 GINC-KIMIK2035 CBGUSER 000269267 EM64L-G09RevD.01 28-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 320.23259999999976 0 1 AuxInfo=1/0/N:22,23,18,20,19,21,14,16,15,17,10,11,8,9,12,13,4,6,5,7,2,3,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,19)(18,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,15.3,16.3,18.1,20.1,21.1,22.1/rA:37SO1O1OOO1O1CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;;;;;s1;s1;s8;s9;s4s6s8;s5s7s9;s10;s11;s10;s11;s14;s15;s16;s17;s18s20;s19s21;s8;s9;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1466.inp" -scrdir="/scratch/" chk=000269267.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000269267 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 32 16 16 16 16 16 16 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 4 4 5 5 6 7 8 8 8 9 9 9 10 10 11 11 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 2 3 8 9 12 36 13 37 12 13 10 12 24 11 13 25 14 16 15 17 18 26 19 27 20 28 21 29 22 30 23 31 22 32 23 33 34 35 1.4404 1.4404 1.804 1.804 1.3615 1.0025 1.3615 1.0025 1.2166 1.2165 1.5063 1.4902 1.145 1.5063 1.4902 1.145 1.4026 1.404 1.4026 1.404 1.3981 1.0891 1.3981 1.0891 1.3964 1.0946 1.3964 1.0947 1.3979 1.0893 1.3979 1.0893 1.3992 1.0897 1.3991 1.0897 1.0886 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 8 12 13 1 1 1 10 10 12 1 1 1 11 11 13 8 8 14 9 9 15 4 4 6 5 5 7 10 10 18 11 11 19 10 10 20 11 11 21 14 14 22 15 15 23 16 16 22 17 17 23 18 18 20 19 19 21 1 1 1 1 1 1 4 5 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 3 8 9 8 9 9 36 37 10 12 24 12 24 24 11 13 25 13 25 25 14 16 16 15 17 17 6 8 8 7 9 9 18 26 26 19 27 27 20 28 28 21 29 29 22 30 30 23 31 31 22 32 32 23 33 33 20 34 34 21 35 35 120.9085 107.4005 107.663 107.6591 107.3984 104.7017 112.1516 112.1521 108.5277 112.5343 107.8719 113.3778 108.2026 106.0851 108.5361 112.5378 107.8668 113.3687 108.2014 106.0881 119.5748 120.3682 120.0564 119.5723 120.3703 120.0569 120.1625 113.1468 126.6326 120.162 113.1437 126.6361 119.7756 120.5009 119.7231 119.7755 120.5003 119.7237 119.7372 120.5377 119.7149 119.7368 120.541 119.712 120.2509 119.7045 120.0446 120.2509 119.7055 120.0435 120.3069 119.6532 120.0394 120.3074 119.6519 120.0402 119.8727 120.0863 120.0406 119.8724 120.0855 120.0418 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 3 9 9 9 2 2 2 3 3 3 8 8 8 36 36 37 37 1 1 12 12 24 24 1 1 10 10 24 24 1 1 13 13 25 25 1 1 11 11 25 25 8 8 16 16 8 8 14 14 9 9 17 17 9 9 15 15 10 10 26 26 11 11 27 27 10 10 28 28 11 11 29 29 14 14 30 30 15 15 31 31 16 16 32 32 17 17 33 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 5 5 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 13 13 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 10 12 24 10 12 24 10 12 24 11 13 25 11 13 25 11 13 25 6 8 7 9 14 16 14 16 14 16 4 6 4 6 4 6 15 17 15 17 15 17 5 7 5 7 5 7 18 26 18 26 20 28 20 28 19 27 19 27 21 29 21 29 22 30 22 30 23 31 23 31 22 32 22 32 23 33 23 33 20 34 20 34 21 35 21 35 18 34 18 34 19 35 19 35 65.8588 -167.8332 -51.156 -65.7999 60.5081 177.1853 -179.8762 -53.5682 63.109 -65.7779 60.5272 177.207 65.8821 -167.8128 -51.1331 -179.8582 -53.5531 63.1267 -1.8851 -179.2918 -1.8877 -179.2955 -118.1695 62.1016 116.0131 -63.7158 -1.3669 178.9042 -159.202 23.5922 -35.5493 147.2448 83.0596 -94.1463 -118.2154 62.0589 115.9628 -63.763 -1.4149 178.8594 -159.2436 23.5496 -35.5841 147.2092 83.0203 -94.1865 -179.7091 0.5497 0.0206 -179.7206 179.6296 -1.5366 -0.0979 178.7359 -179.709 0.5479 0.0176 -179.7256 179.6306 -1.5336 -0.0937 178.7421 0.1321 -179.7802 179.8753 -0.037 0.132 -179.7805 179.8771 -0.0353 0.0232 179.761 -178.8203 0.9175 0.0209 179.7587 -178.8246 0.9132 -0.2069 -179.978 179.7052 -0.0659 -0.2048 -179.976 179.7074 -0.0638 0.1288 179.9 -179.608 0.1632 0.128 179.8993 -179.6088 0.1625 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 222 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 37 37 37 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= 14535 NPrTT= 74444 LenC2= 12649 LenP2D= 39581. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 9.03D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00234 0.00319 0.00612 0.00683 0.00850 0.00900 0.01449 0.01497 0.01602 0.01964 0.02054 0.02081 0.02089 0.02099 0.02104 0.02105 0.02108 0.02110 0.02114 0.02116 0.02117 0.02120 0.02122 0.02138 0.02179 0.02201 0.02238 0.03046 0.04244 0.04440 0.04695 0.05692 0.06731 0.07016 0.07968 0.08209 0.08302 0.09028 0.11544 0.14096 0.15713 0.15974 0.15999 0.15999 0.15999 0.16000 0.16000 0.16000 0.16002 0.16007 0.16035 0.16057 0.16440 0.20054 0.20332 0.20511 0.21999 0.22000 0.22019 0.22066 0.23468 0.23693 0.24989 0.24999 0.25041 0.25268 0.25811 0.28335 0.29162 0.30564 0.31754 0.32472 0.33432 0.34162 0.34284 0.34564 0.34846 0.34860 0.34895 0.34917 0.34923 0.34961 0.34972 0.35017 0.40734 0.41589 0.41698 0.41872 0.44946 0.45265 0.45503 0.45688 0.45789 0.45903 0.46115 0.46477 0.47259 0.47638 0.49889 0.52202 0.52650 0.58080 0.96967 0.98659 1.00380 RFO step: Lambda=-5.83483641D-07. 1 2 3 0.00156741 0.00000124 0.00000000 0.00000084 0.00000028 0.00000028 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 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 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 3.08458 3.08461 4.42217 4.42179 2.63361 1.88173 2.63363 1.88174 2.38768 2.38769 2.75522 2.80383 2.07838 2.75523 2.80385 2.07840 2.70698 2.70279 2.70697 2.70277 2.65609 2.07188 2.65610 2.07187 2.65846 2.06293 2.65846 2.06291 2.67602 2.06906 2.67601 2.06906 2.67791 2.06998 2.67791 2.06998 2.07066 2.07066 2.05735 1.86997 1.95973 1.95974 1.86972 1.71856 1.89657 1.89657 1.85669 1.68006 1.55285 2.24783 2.01115 1.92651 1.85651 1.68013 1.55277 2.24780 2.01123 1.92656 2.03182 2.17794 2.07250 2.03184 2.17790 2.07252 2.11594 2.02470 2.14187 2.11590 2.02470 2.14193 2.10747 2.07736 2.09833 2.10746 2.07733 2.09837 2.09525 2.08371 2.10416 2.09524 2.08369 2.10418 2.09302 2.09391 2.09621 2.09301 2.09391 2.09621 2.10478 2.08788 2.09051 2.10477 2.08789 2.09051 2.09302 2.09535 2.09478 2.09303 2.09535 2.09477 0.54310 2.87422 -1.48228 -1.74217 0.58895 2.51564 2.57743 -1.37464 0.55205 -1.74161 0.58942 2.51616 0.54344 2.87448 -1.48197 2.57770 -1.37445 0.55229 -0.03715 3.06630 -0.03729 3.06635 -1.42172 1.67299 2.89862 -0.28985 0.26718 -2.92129 -1.87313 1.22970 0.16685 -3.01350 2.81776 -0.36259 -1.42090 1.67357 2.89953 -0.28918 0.26784 -2.92088 -1.87333 1.22970 0.16646 -3.01371 2.81762 -0.36254 3.12470 -0.01085 0.02703 -3.10853 -3.12099 0.03285 -0.02729 3.12655 3.12447 -0.01100 0.02701 -3.10845 -3.12080 0.03296 -0.02735 3.12641 -0.01135 3.14062 3.12413 -0.00708 -0.01128 3.14070 3.12411 -0.00710 0.01218 -3.13468 3.14138 -0.00548 0.01225 -3.13466 3.14153 -0.00538 -0.00435 -3.13690 3.12685 -0.00570 -0.00441 -3.13689 3.12679 -0.00570 0.00392 3.13647 -3.13241 0.00015 0.00390 3.13640 -3.13236 0.00013 0.00004 0.00004 0.00022 0.00022 -0.00001 0.00000 0.00000 0.00000 -0.00012 -0.00013 -0.00003 0.00000 0.00003 -0.00003 -0.00001 0.00003 -0.00007 0.00001 -0.00007 0.00001 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00003 -0.00001 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00004 0.00000 0.00004 0.00000 0.00000 0.00000 0.00005 -0.00005 -0.00002 -0.00002 -0.00005 0.00010 0.00003 0.00003 0.00001 0.00003 -0.00001 -0.00005 0.00002 0.00003 0.00001 0.00003 -0.00001 -0.00005 0.00002 0.00003 0.00009 -0.00013 0.00004 0.00009 -0.00013 0.00004 0.00007 -0.00011 0.00004 0.00008 -0.00011 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00001 0.00001 -0.00003 -0.00001 0.00003 -0.00002 0.00001 0.00001 -0.00003 -0.00001 0.00002 -0.00002 0.00001 0.00003 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -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 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00029 -0.00029 0.00153 0.00154 0.00008 0.00000 0.00008 0.00001 0.00025 0.00025 -0.00013 -0.00021 -0.00005 -0.00013 -0.00021 -0.00005 0.00012 0.00005 0.00012 0.00005 -0.00007 -0.00002 -0.00007 -0.00002 -0.00001 -0.00004 -0.00001 -0.00004 0.00005 -0.00001 0.00005 -0.00001 -0.00007 0.00000 -0.00007 0.00000 0.00000 0.00000 -0.00018 -0.00032 0.00040 0.00038 -0.00034 0.00015 -0.00027 -0.00027 -0.00026 0.00011 -0.00056 0.00010 0.00023 -0.00003 -0.00025 0.00014 -0.00056 0.00009 0.00022 -0.00003 0.00000 0.00008 -0.00011 0.00000 0.00008 -0.00011 -0.00044 0.00027 0.00019 -0.00044 0.00026 0.00020 0.00003 -0.00005 0.00002 0.00003 -0.00004 0.00001 0.00007 0.00006 -0.00012 0.00007 0.00006 -0.00012 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00002 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0.00064 0.00034 0.00124 -0.00136 -0.00046 -0.00003 -0.00022 -0.00048 -0.00066 0.00114 0.00095 0.00049 0.00081 -0.00028 0.00004 -0.00048 -0.00067 0.00038 0.00018 0.00053 0.00083 -0.00030 -0.00001 -0.00050 -0.00071 0.00042 0.00021 0.00005 0.00026 -0.00026 -0.00006 0.00005 0.00026 -0.00025 -0.00004 -0.00026 -0.00027 -0.00006 -0.00007 -0.00029 -0.00030 -0.00007 -0.00008 0.00007 -0.00009 -0.00013 -0.00029 0.00009 -0.00008 -0.00012 -0.00029 0.00003 0.00019 0.00004 0.00020 0.00003 0.00020 0.00004 0.00021 -0.00011 -0.00010 0.00509 0.00509 0.00012 0.00001 0.00012 0.00001 0.00029 0.00029 -0.00038 -0.00051 -0.00002 -0.00037 -0.00050 -0.00002 0.00008 0.00016 0.00008 0.00016 -0.00009 -0.00001 -0.00009 0.00000 -0.00005 0.00000 -0.00005 0.00000 0.00004 -0.00001 0.00003 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00012 -0.00080 0.00126 0.00122 -0.00083 -0.00077 -0.00017 -0.00018 -0.00035 -0.00034 -0.00151 0.00028 0.00041 0.00027 -0.00034 -0.00032 -0.00152 0.00032 0.00039 0.00024 0.00019 -0.00012 -0.00006 0.00018 -0.00010 -0.00007 -0.00044 0.00024 0.00022 -0.00046 0.00027 0.00021 0.00002 -0.00012 0.00009 0.00003 -0.00012 0.00008 0.00003 0.00002 -0.00005 0.00003 0.00002 -0.00005 0.00000 0.00005 -0.00005 0.00000 0.00005 -0.00005 -0.00003 0.00001 0.00002 -0.00003 0.00001 0.00002 0.00005 -0.00004 -0.00001 0.00005 -0.00004 0.00000 -0.00091 -0.00091 -0.00082 -0.00104 -0.00104 -0.00095 -0.00011 -0.00012 -0.00002 -0.00076 -0.00071 -0.00065 -0.00063 -0.00058 -0.00052 0.00012 0.00017 0.00023 0.00000 0.00051 0.00004 0.00063 0.00034 0.00053 0.00098 0.00117 -0.00144 -0.00125 -0.00166 -0.00115 -0.00232 -0.00181 0.00005 0.00056 0.00014 0.00035 0.00073 0.00094 -0.00166 -0.00145 -0.00192 -0.00133 -0.00253 -0.00194 -0.00020 0.00039 0.00012 0.00042 -0.00005 0.00024 -0.00009 -0.00036 0.00011 -0.00015 0.00013 0.00040 -0.00006 0.00021 -0.00008 -0.00035 0.00013 -0.00014 0.00001 0.00011 -0.00028 -0.00019 0.00000 0.00010 -0.00027 -0.00017 -0.00013 -0.00013 0.00014 0.00014 -0.00015 -0.00014 0.00012 0.00013 -0.00003 -0.00004 -0.00013 -0.00013 -0.00002 -0.00003 -0.00011 -0.00013 0.00009 0.00010 0.00009 0.00010 0.00009 0.00011 0.00009 0.00010 3.08448 3.08451 4.42727 4.42689 2.63373 1.88174 2.63376 1.88175 2.38797 2.38797 2.75483 2.80332 2.07836 2.75486 2.80336 2.07838 2.70706 2.70295 2.70705 2.70294 2.65600 2.07187 2.65601 2.07186 2.65841 2.06293 2.65842 2.06291 2.67606 2.06905 2.67605 2.06905 2.67791 2.06996 2.67791 2.06996 2.07066 2.07066 2.05724 1.86918 1.96099 1.96096 1.86889 1.71778 1.89639 1.89638 1.85634 1.67972 1.55134 2.24811 2.01156 1.92677 1.85616 1.67981 1.55125 2.24811 2.01162 1.92679 2.03201 2.17782 2.07244 2.03201 2.17780 2.07245 2.11550 2.02494 2.14210 2.11544 2.02497 2.14214 2.10749 2.07725 2.09843 2.10749 2.07722 2.09846 2.09528 2.08374 2.10411 2.09528 2.08371 2.10413 2.09301 2.09396 2.09616 2.09301 2.09397 2.09616 2.10475 2.08790 2.09053 2.10474 2.08790 2.09053 2.09307 2.09531 2.09477 2.09307 2.09531 2.09477 0.54220 2.87330 -1.48309 -1.74321 0.58790 2.51469 2.57732 -1.37476 0.55203 -1.74238 0.58871 2.51551 0.54281 2.87390 -1.48248 2.57782 -1.37429 0.55252 -0.03716 3.06681 -0.03726 3.06699 -1.42138 1.67352 2.89960 -0.28868 0.26574 -2.92254 -1.87479 1.22855 0.16453 -3.01531 2.81781 -0.36203 -1.42076 1.67392 2.90027 -0.28824 0.26618 -2.92233 -1.87524 1.22837 0.16393 -3.01565 2.81743 -0.36215 3.12483 -0.01043 0.02697 -3.10829 -3.12108 0.03249 -0.02718 3.12640 3.12460 -0.01060 0.02695 -3.10824 -3.12088 0.03261 -0.02721 3.12628 -0.01134 3.14073 3.12385 -0.00728 -0.01128 3.14080 3.12384 -0.00727 0.01205 -3.13480 3.14152 -0.00533 0.01210 -3.13481 -3.14153 -0.00525 -0.00438 -3.13694 3.12672 -0.00583 -0.00442 -3.13693 3.12667 -0.00583 0.00401 3.13657 -3.13232 0.00024 0.00400 3.13650 -3.13227 0.00023 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000217 0.000038 0.004756 0.001568 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.125189e-06 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 1 1 1 1 4 4 5 5 6 7 8 8 8 9 9 9 10 10 11 11 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 2 3 8 9 12 36 13 37 12 13 10 12 24 11 13 25 14 16 15 17 18 26 19 27 20 28 21 29 22 30 23 31 22 32 23 33 34 35 1.6323 1.6323 2.3401 2.3399 1.3936 0.9958 1.3937 0.9958 1.2635 1.2635 1.458 1.4837 1.0998 1.458 1.4837 1.0998 1.4325 1.4303 1.4325 1.4302 1.4055 1.0964 1.4055 1.0964 1.4068 1.0917 1.4068 1.0916 1.4161 1.0949 1.4161 1.0949 1.4171 1.0954 1.4171 1.0954 1.0957 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 2 2 2 3 3 8 12 13 1 1 1 10 10 12 1 1 1 11 11 13 8 8 14 9 9 15 4 4 6 5 5 7 10 10 18 11 11 19 10 10 20 11 11 21 14 14 22 15 15 23 16 16 22 17 17 23 18 18 20 19 19 21 1 1 1 1 1 1 4 5 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 3 8 9 8 9 9 36 37 10 12 24 12 24 24 11 13 25 13 25 25 14 16 16 15 17 17 6 8 8 7 9 9 18 26 26 19 27 27 20 28 28 21 29 29 22 30 30 23 31 31 22 32 32 23 33 33 20 34 34 21 35 35 117.8776 107.1416 112.2843 112.2847 107.1271 98.466 108.6652 108.6652 106.3804 96.2601 88.9718 128.7913 115.2302 110.3806 106.37 96.2644 88.967 128.7893 115.2347 110.3837 116.4148 124.7867 118.7456 116.4158 124.7844 118.7464 121.2346 116.0069 122.7204 121.2319 116.0068 122.7236 120.7492 119.0242 120.2257 120.7487 119.0225 120.2279 120.049 119.388 120.5593 120.0487 119.3868 120.5608 119.9211 119.9723 120.1038 119.9209 119.9725 120.1039 120.595 119.627 119.7773 120.5947 119.6273 119.7773 119.9211 120.0548 120.0221 119.9215 120.0548 120.0216 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 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 2 2 2 3 3 3 9 9 9 2 2 2 3 3 3 8 8 8 36 36 37 37 1 1 12 12 24 24 1 1 10 10 24 24 1 1 13 13 25 25 1 1 11 11 25 25 8 8 16 16 8 8 14 14 9 9 17 17 9 9 15 15 10 10 26 26 11 11 27 27 10 10 28 28 11 11 29 29 14 14 30 30 15 15 31 31 16 16 32 32 17 17 33 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 5 5 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 13 13 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 13 13 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 10 12 24 10 12 24 10 12 24 11 13 25 11 13 25 11 13 25 6 8 7 9 14 16 14 16 14 16 4 6 4 6 4 6 15 17 15 17 15 17 5 7 5 7 5 7 18 26 18 26 20 28 20 28 19 27 19 27 21 29 21 29 22 30 22 30 23 31 23 31 22 32 22 32 23 33 23 33 20 34 20 34 21 35 21 35 18 34 18 34 19 35 19 31.1174 164.6804 -84.9281 -99.8189 33.7441 144.1355 147.6759 -78.7611 31.6303 -99.7872 33.7713 144.1653 31.137 164.6955 -84.9104 147.6913 -78.7503 31.6438 -2.1287 175.6861 -2.1368 175.689 -81.4585 95.8553 166.0787 -16.6074 15.3085 -167.3777 -107.3226 70.4566 9.5598 -172.6611 161.4458 -20.7751 -81.4117 95.8884 166.131 -16.5688 15.346 -167.3538 -107.3336 70.4565 9.5373 -172.6726 161.4379 -20.772 179.0324 -0.6216 1.5484 -178.1055 -178.8196 1.882 -1.5635 179.1382 179.0188 -0.63 1.5477 -178.101 -178.8089 1.8882 -1.5668 179.1303 -0.6503 179.9443 178.9995 -0.4059 -0.6464 179.9487 178.9981 -0.4067 0.6978 -179.6037 179.9878 -0.3137 0.7018 -179.6031 -180.0036 -0.3084 -0.2493 -179.731 179.1554 -0.3264 -0.2525 -179.7308 179.1516 -0.3267 0.2245 179.7064 -179.4736 0.0084 0.2237 179.7022 -179.471 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 320.23259999999976 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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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74091 1.22756 0.97493 1.00692 1.14285 0.43323 1.79985 1.79990 1.80046 0.20907 0.20875 0.20686 0.74352 0.74164 0.76140 0.52328 0.42767 0.13375 1.13250 0.85906 0.95345 1.03647 1.23284 1.16977 1.01850 0.46004 0.39604 0.30320 1.13250 0.85906 0.95344 1.03648 1.23262 1.17056 1.01793 0.45976 0.39672 0.30278 1.13231 0.85939 0.95272 0.87810 1.14509 1.14801 1.17086 0.33844 0.36620 0.39016 1.13231 0.85939 0.95272 0.87809 1.14360 1.14985 1.17051 0.33697 0.36812 0.38972 1.13243 0.85923 0.97030 0.83887 1.16615 1.14487 1.10591 0.30480 0.37848 0.32416 1.13243 0.85923 0.97030 0.83887 1.16776 1.14292 1.10624 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0.81410 0.75589 0.52094 0.87623 0.84098 0.90573 0.05292 0.19639 0.10338 1.17438 0.81410 0.75589 0.52094 0.87511 0.84248 0.90535 0.05392 0.19528 0.10347 1.17440 0.81413 0.75700 0.52588 0.89167 0.83499 0.89059 0.16652 0.16938 0.01685 1.17440 0.81413 0.75700 0.52588 0.89045 0.83654 0.89026 0.16687 0.16849 0.01739 0.47179 0.15566 0.47179 0.15568 0.51916 0.24351 0.51917 0.24352 0.51088 0.21042 0.51086 0.21035 0.51880 0.24893 0.51879 0.24893 0.51845 0.24871 0.51845 0.24870 0.51896 0.24634 0.51895 0.24634 0.46467 0.14701 0.46467 0.14701 0.0149 -3.6164 0.0042 3.6164 -117.3107 -133.2158 -134.1123 0.0664 2.8464 0.0158 10.9022 -5.0028 -5.8993 0.0664 2.8464 0.0158 -0.4057 -41.3265 0.1212 0.5496 45.7578 0.0792 0.1332 -20.5352 -0.1105 -17.1020 -6963.8433 -1567.0187 -1033.3800 -12.5849 27.7241 -8.4386 2.8899 194.0409 0.9390 -1285.9233 -1197.9703 -410.6181 -1.5204 219.4803 -3.4298 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.23259999999976 AuxInfo=1/0/N:22,18,20,14,16,8,10,12,4,6;23,19,21,15,17,9,11,13,5,7;2,3,1/E:2*(2,3)(4,5);(1,2)/CRV:2*1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1;1.1,2.1/rA:37SO1O1OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;;;;;;;s8;s9;s4s6s8;s5s7s9;s10;s11;s10;s11;s14;s15;s16;s17;s18s20;s19s21;s8;s9;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.632291 0.000000 1.632305 2.796507 0.000000 3.773235 4.988690 3.661377 0.000000 3.773329 3.661551 4.988726 7.060217 0.000000 3.279041 4.793512 3.513117 2.316226 5.584356 0.000000 3.279070 3.513507 4.793409 5.584269 2.316204 4.197411 0.000000 2.340114 3.223683 3.322280 2.440707 5.032333 2.413417 3.351380 0.000000 2.339913 3.322082 3.223230 5.032326 2.440725 3.351519 2.413465 3.544517 0.000000 3.086468 3.331981 4.039469 3.017023 5.798264 3.782166 4.143426 1.457998 4.729541 0.000000 3.086102 4.038823 3.331294 5.798319 3.016972 4.143724 3.782206 4.729569 1.458007 5.903650 0.000000 2.904269 4.236028 3.239105 1.393648 5.790770 1.263508 4.256520 1.483723 3.781949 2.652866 4.712701 0.000000 2.904191 3.239182 4.235822 5.790682 1.393658 4.256557 1.263509 3.781842 1.483735 4.712502 2.652863 4.475062 0.000000 3.663606 3.342626 4.932355 4.424946 5.520377 4.844530 3.863658 2.456821 5.071857 1.432470 6.346777 3.874628 4.624588 0.000000 3.662599 4.931055 3.340765 5.520107 4.424980 3.863985 4.844715 5.071635 2.456839 6.346453 1.432466 4.624583 3.874727 7.055544 0.000000 3.945433 4.166243 4.437618 2.922433 7.080866 4.479108 5.551526 2.559456 5.871003 1.430254 6.892679 3.221213 6.027866 2.463375 7.156152 0.000000 3.945406 4.437158 4.166190 7.081105 2.922177 5.551866 4.478967 5.871143 2.559431 6.892832 1.430247 6.028187 3.221058 7.156686 2.463376 7.883158 0.000000 4.819848 4.188884 5.965343 5.404032 6.604098 6.157807 5.103259 3.762543 6.389614 2.467051 7.615188 5.097914 5.865021 1.405542 8.351651 2.839505 8.321728 0.000000 4.818782 5.963759 4.186956 6.603815 5.404029 5.103645 6.157974 6.389366 3.762558 7.614807 2.467047 5.865033 5.097994 8.351636 1.405548 8.321081 2.839508 9.606031 0.000000 5.033202 4.865102 5.562282 4.263352 7.947503 5.873201 6.467757 3.825248 7.035989 2.457592 8.072274 4.619275 7.017888 2.824059 8.435043 1.406796 8.950180 2.452627 9.578526 0.000000 5.032926 5.561408 4.864720 7.947693 4.263128 6.468165 5.873111 7.036061 3.825233 8.072326 2.457584 7.018194 4.619166 8.435505 2.824064 8.950041 1.406798 9.579104 2.452629 10.032207 0.000000 5.406997 4.881990 6.240785 5.341359 7.748028 6.594315 6.288655 4.299283 7.265801 2.844330 8.397742 5.402711 6.956736 2.442639 8.973997 2.452859 9.153982 1.416089 10.168039 1.417088 10.325672 0.000000 5.406265 6.239404 4.880795 7.747983 5.341245 6.289073 6.594354 7.265696 4.299276 8.397548 2.844316 6.956902 5.402695 8.974203 2.442637 9.153543 2.452857 10.168310 1.416085 10.325335 1.417088 10.796114 0.000000 2.567761 3.344717 3.849986 3.349603 4.311011 2.577717 2.372796 1.099834 3.055041 2.168512 4.417824 2.132526 3.005773 2.597685 4.949454 3.489046 5.531432 3.998672 6.334289 4.621154 6.794627 4.829868 7.143411 0.000000 2.567499 3.849880 3.344047 4.310961 3.349640 2.372860 2.577837 3.055001 1.099844 4.417762 2.168580 3.005810 2.132583 4.949489 2.597881 5.531349 3.489045 6.334335 3.998867 6.794568 4.621207 7.143416 4.829992 2.565821 0.000000 3.599689 3.237928 5.086506 4.935415 4.684523 4.838074 2.953779 2.636008 4.543762 2.185870 5.892209 4.097596 3.841709 1.096389 6.749881 3.453861 6.637725 2.174659 8.076474 3.920303 7.981841 3.438727 8.625214 2.310656 4.501799 0.000000 3.598358 5.085067 3.235439 4.683927 4.935493 2.954009 4.838329 4.543325 2.635999 5.891644 2.185845 3.841449 4.097731 6.749601 1.096385 6.636945 3.453842 8.076172 2.174684 7.981108 3.920303 8.624701 3.438737 4.501665 2.310886 6.528431 0.000000 4.106998 4.640846 4.222605 2.206523 7.540676 4.176599 6.073592 2.808808 6.020549 2.183965 6.905880 2.938292 6.426791 3.452441 6.949405 1.091654 7.975874 3.931148 8.036524 2.175410 8.933915 3.444385 8.968909 3.867864 5.582109 4.354785 6.334570 0.000000 4.107344 4.222682 4.641343 7.541008 2.206062 6.073856 4.176280 6.020768 2.808739 6.906167 2.183939 6.427140 2.937988 6.950092 3.452424 7.976037 1.091647 8.037363 3.931144 8.934242 2.175423 8.969549 3.444388 5.582191 3.867766 6.335485 4.354739 8.212360 0.000000 5.518843 4.676566 6.779822 6.441950 6.736159 7.010200 5.340735 4.627225 6.897221 3.458227 8.142661 6.028211 6.160419 2.170715 9.009618 3.934356 8.731262 1.094902 10.267015 3.445636 10.023786 2.181619 10.732307 4.668297 6.936325 2.504475 8.813852 5.025993 8.319704 0.000000 5.517533 6.777974 4.674153 6.735655 6.441992 5.341108 7.010438 6.896839 4.627246 8.142093 3.458224 6.160299 6.028336 9.009413 2.170721 8.730376 3.934358 10.266787 1.094901 10.022938 3.445637 10.731774 2.181616 6.936231 4.668532 8.813993 2.504517 8.318607 5.025987 10.996295 0.000000 5.852657 5.726051 6.148916 4.688760 8.951355 6.567520 7.521741 4.721489 7.940220 3.449117 8.895388 5.304617 8.022642 3.919414 9.152799 2.168528 9.777867 3.443727 10.228182 1.095384 10.787898 2.179403 11.001921 5.598875 7.675083 5.015631 8.665136 2.503364 9.814612 4.349015 10.596747 0.000000 5.852567 6.148214 5.726014 8.951651 4.688470 7.522164 6.567359 7.940362 4.721471 8.895540 3.449113 8.023014 5.304460 9.153388 3.919421 9.777836 2.168535 10.228924 3.443729 10.788031 1.095386 11.002420 2.179405 7.675165 5.598905 8.665988 5.015633 9.814381 2.503394 10.597789 4.349014 11.545829 0.000000 6.415099 5.750780 7.209778 6.349271 8.634871 7.683594 7.246562 5.394796 8.297423 3.940072 9.412645 6.483235 7.926514 3.435346 10.018262 3.442934 10.105270 2.181793 11.189467 2.182340 11.266413 1.095748 11.773853 5.901565 8.215658 4.344446 9.694746 4.347039 9.870291 2.514046 11.760821 2.509330 11.897543 0.000000 6.414302 7.208248 5.749513 8.634795 6.349149 7.246999 7.683636 8.297286 5.394789 9.412398 3.940058 7.926666 6.483220 10.018433 3.435346 10.104748 3.442930 11.189701 2.181789 11.265987 2.182335 11.773788 1.095748 8.215639 5.901700 9.695241 4.344464 9.869552 4.347045 11.761335 2.514043 11.896934 2.509323 12.736812 0.000000 4.365049 5.724413 3.987880 0.995771 7.570060 2.371772 6.190403 3.280308 5.366396 4.001868 5.961707 1.955015 6.296221 5.398599 5.446565 3.881215 7.286866 6.398723 6.415052 5.185530 8.028269 6.312889 7.655937 4.071613 4.570061 5.851386 4.510762 3.063109 7.868093 7.433387 6.389809 5.512027 9.067694 7.302702 8.477085 0.000000 4.365190 3.988234 5.724532 7.570030 0.995772 6.190451 2.371735 5.366371 3.280329 5.961587 4.001822 6.296269 1.955024 5.446721 5.398654 7.286559 3.880948 6.415191 6.398737 8.027973 5.185280 7.655840 6.312769 4.570092 4.071664 4.511247 5.851500 7.867723 3.062637 6.390157 7.433457 9.067295 5.511683 8.477001 7.302571 8.157862 0.000000 0.4460046 0.1491045 0.1317007 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= 252 252 252 252 252 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 14535 NPrTT= 74444 LenC2= 12403 LenP2D= 38418. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 9.74D-04 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= 251 251 251 251 252 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1465.13541629291 -1464.90865731584 0.226758977073 -1465.66495355893 -0.756296243090 -1465.69564454563 -0.030690986703 -1465.85321678573 -0.157572240097 -1465.86832417187 -0.015107386140 -1465.87126456138 -0.002940389515 -1465.87145672315 -0.000192161765 -1465.87146780796 -0.000011084815 -1465.87119970318 0.000268104782 -1465.87120043809 -0.000000734908 -1465.87120044517 -0.000000007081 -1465.87120076189 -0.000000316728 -1465.87120078068 -0.000000018786 -1465.87120078155 -0.000000000868 -1465.87120078194 -0.000000000394 -1465.87120078184 0.000000000097 -1465.87120078192 -0.000000000075 -1465.87120078 18 1.462246161679e+03 -7.806467078744e+03 2.696541014497e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284348. IVT= 234084 IEndB= 234084 NGot= 939524096 MDV= 308756697 LenX= 308756697 LenY= 308685500 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. 5.87099041e-03 -1.42280119e+00 1.66792553e-03 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 16 8 8 8 8 8 8 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 0.000603739 -0.144436966 0.000180589 0.014091327 0.100858477 0.170482222 -0.014935913 0.100342169 -0.170727632 -0.027779952 -0.007052508 0.000473789 0.027828599 -0.006837557 -0.000470880 0.049476205 -0.017882324 -0.034427830 -0.049310703 -0.018181764 0.034495514 -0.051381119 -0.036022235 0.032889314 0.051661337 -0.035672343 -0.032808423 0.003127093 -0.001600798 0.001660448 -0.003116959 -0.001619823 -0.001691632 -0.025017397 0.004049890 0.010858446 0.024988648 0.004205307 -0.010884057 0.001886365 -0.001885070 0.004014816 -0.001867778 -0.001918416 -0.004009906 0.003049681 0.002166132 -0.010635932 -0.003059552 0.002174360 0.010650823 -0.005505216 -0.001974967 0.009348743 0.005530119 -0.001945717 -0.009331186 -0.002329788 0.005694667 -0.007478317 0.002269957 0.005735962 0.007474332 -0.008092810 0.005802029 0.000333698 0.008044480 0.005863769 -0.000350311 0.004199220 0.013974918 -0.019503404 -0.004313757 0.013979135 0.019481678 0.002351821 -0.002992616 0.002965143 -0.002328408 -0.003018789 -0.002958181 -0.000286008 -0.000795917 0.000343256 0.000297361 -0.000792847 -0.000354351 -0.002454527 -0.000279698 0.003477960 0.002457721 -0.000269779 -0.003476442 -0.001165113 0.002522452 -0.002808702 0.001143786 0.002536650 0.002800510 -0.004063837 0.002617847 0.000585234 0.004043651 0.002647356 -0.000589810 0.004374479 0.005026572 0.005206766 -0.004416753 0.004982446 -0.005216286 0.170727632 0.033328424 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1465.98421953230 -1465.98423918551 -0.000019653218 -1465.98423336984 0.000005815677 -1465.98423946493 -0.000006095088 -1465.98423966301 -0.000000198080 -1465.98423968182 -0.000000018814 -1465.98423968868 -0.000000006865 -1465.98423969325 -0.000000004565 -1465.98423969334 -0.000000000093 -1465.98423969336 -0.000000000012 -1465.98423969331 0.000000000041 -1465.98423969 11 1.459878325579e+03 -7.578574969516e+03 2.584901806191e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=640284348. IVT= 234084 IEndB= 234084 NGot= 939524096 MDV= 308756697 LenX= 308756697 LenY= 308685500 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.242334 -18.828612 -18.828610 -18.782207 -18.782206 -18.771384 -18.771383 -10.057900 -10.057897 -9.964095 -9.964088 -9.940263 -9.940245 -9.925652 -9.925633 -9.922903 -9.922885 -9.919945 -9.919928 -9.919652 -9.919634 -9.919287 -9.919266 -7.836191 -5.857402 -5.853061 -5.852125 -1.034202 -1.033942 -0.953529 -0.950226 -0.949390 -0.873272 -0.797591 -0.797468 -0.740353 -0.737408 -0.689879 -0.689850 -0.670287 -0.666206 -0.603247 -0.588161 -0.579848 -0.557946 -0.557589 -0.543780 -0.543032 -0.489111 -0.488509 -0.450935 -0.447097 -0.441343 -0.435594 -0.433391 -0.432926 -0.425286 -0.422793 -0.401718 -0.397147 -0.390747 -0.386897 -0.385668 -0.384756 -0.378292 -0.372662 -0.366281 -0.360901 -0.359648 -0.340870 -0.336663 -0.324110 -0.321170 -0.308906 -0.307817 -0.292038 -0.291039 -0.270053 -0.266998 -0.253911 -0.252165 -0.248368 -0.242782 -0.238148 -0.234779 -0.231838 -0.207087 -0.159955 -0.115169 -0.064087 -0.063070 -0.049703 -0.049276 -0.029339 -0.005683 0.007284 0.024377 0.025987 0.029771 0.088906 0.089958 0.091263 0.093451 0.105540 0.119093 0.120118 0.121351 0.122795 0.128783 0.138433 0.144252 0.150653 0.158136 0.163877 0.169113 0.170272 0.193332 0.208641 0.211064 0.212918 0.216453 0.227676 0.237814 0.244372 0.247296 0.251244 0.267466 0.274408 0.274884 0.284004 0.289167 0.294293 0.306844 0.311692 0.319165 0.325329 0.327605 0.332780 0.332838 0.336912 0.343131 0.347545 0.349842 0.361625 0.368171 0.370823 0.371568 0.376234 0.381161 0.385355 0.392228 0.397845 0.398305 0.402109 0.406590 0.406643 0.416370 0.428320 0.431978 0.438849 0.445993 0.455671 0.455674 0.459414 0.486162 0.488314 0.489629 0.497844 0.531184 0.531293 0.534047 0.587553 0.588347 0.589379 0.594728 0.606461 0.611521 0.612243 0.627645 0.629036 0.637670 0.639127 0.650980 0.651630 0.668018 0.678981 0.686528 0.702803 0.702952 0.731298 0.739264 0.742793 0.760575 0.769099 0.772276 0.782849 0.803790 0.816523 0.832279 0.844752 0.847403 0.862924 0.891819 0.893067 0.905217 0.907971 0.910401 0.943271 0.945617 0.952561 0.956480 0.997041 1.009966 1.021252 1.026809 1.042229 1.057840 1.072961 1.084703 1.109698 1.128434 1.130648 1.157961 1.205534 1.207357 1.247792 1.296814 1.325646 1.328765 1.387425 1.401854 1.455686 1.485993 1.490301 1.520102 1.598051 1.617740 1.715274 1.730984 5.140944 5.167216 5.178294 7.302375 22.283359 22.284432 22.442864 22.446857 22.524499 22.535877 22.540461 22.549773 22.600598 22.600830 22.668792 22.669954 22.691688 22.692447 22.761630 22.761667 41.413944 41.421694 41.437430 41.450933 41.532548 41.539102 191.514488 121.097286 29.115932 29.116002 29.117049 29.117078 29.118980 29.119008 15.956974 15.957013 15.954080 15.954811 15.954662 15.955098 15.956072 15.956072 15.954408 15.954466 15.955298 15.955301 15.955447 15.955447 15.954462 15.954460 18.402706 17.463215 17.472195 17.475173 2.503799 2.508447 2.698481 2.846075 2.807945 2.892967 1.503888 1.497495 1.594351 1.576456 1.614369 1.614630 1.731215 1.718363 2.416502 1.716618 2.180662 1.497859 1.508306 1.652997 1.830016 1.192582 1.204939 1.419545 1.430812 1.570200 1.729158 1.834242 1.960908 1.628105 1.644963 1.494973 1.492674 1.400645 2.017746 1.449602 1.438313 2.090750 1.512384 1.803449 2.094359 2.053285 1.131678 1.143970 1.494046 1.555563 1.481676 1.521533 2.388338 2.404979 1.450036 1.458453 2.427776 2.456807 2.039143 1.463105 1.428419 2.066373 2.062266 1.691233 2.111414 2.609544 1.845226 1.852166 1.396228 1.412985 2.924817 2.045523 2.180665 1.576519 2.527264 1.643287 1.586705 1.687198 1.456195 1.329041 1.746985 1.585300 1.382922 1.213675 1.499866 1.513753 2.311085 1.393368 1.719322 1.492674 1.723324 1.476436 1.725023 1.707706 1.261745 1.648161 1.106485 1.090691 1.365435 1.540219 1.394507 1.445589 1.420747 1.412973 1.644910 1.551277 1.337739 1.539968 1.447258 1.438453 1.507778 1.597778 1.607676 1.540861 1.673765 1.725404 1.422447 1.562451 1.890161 2.101266 1.832426 1.499795 1.643541 1.490442 1.716413 2.262506 2.112508 1.937850 2.189960 1.905251 1.842907 1.884835 1.982519 1.985379 2.206631 2.039778 1.631964 2.639681 1.884581 1.874828 2.758814 2.094538 2.155242 2.129107 2.214640 2.518525 2.331000 2.369465 2.325023 2.554563 2.382950 2.485052 2.987573 2.827140 2.394114 2.401550 2.446869 2.455306 2.340467 2.465658 1.997451 2.384591 2.413539 2.554414 2.728201 2.815057 2.593116 2.525273 2.368342 2.818980 2.649292 2.559916 2.538423 2.726034 2.970974 2.718077 2.672243 2.727240 3.013055 2.987036 3.041002 2.695282 2.924569 2.857588 2.953740 2.912067 2.939933 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74122 1.22708 0.98082 1.00374 1.17195 0.65218 1.79711 1.79734 1.79343 0.21115 0.21011 0.20921 0.67635 0.69096 0.65884 0.60359 0.46342 0.25178 1.13288 0.85888 0.98358 1.01817 1.13265 1.13845 0.97358 0.46596 0.44922 0.36497 1.13288 0.85888 0.98358 1.01817 1.13335 1.13869 0.97265 0.46636 0.44934 0.36447 1.13236 0.85937 0.95515 0.88518 1.20706 1.24386 0.99645 0.43667 0.48369 0.21456 1.13236 0.85937 0.95514 0.88519 1.20761 1.24317 0.99659 0.43737 0.48287 0.21472 1.13253 0.85916 0.97280 0.86849 1.04212 1.03269 1.29782 0.27540 0.33794 0.44348 1.13253 0.85916 0.97280 0.86850 1.04197 1.03300 1.29766 0.27657 0.33696 0.44330 1.17449 0.81376 0.74167 0.71872 0.84325 0.81940 0.89851 0.18027 0.20139 0.15450 1.17449 0.81376 0.74166 0.71870 0.84131 0.82168 0.89818 0.18120 0.20083 0.15426 1.17436 0.81395 0.75483 0.41357 0.85844 0.82384 0.92035 -0.06924 0.06546 -0.22687 1.17436 0.81395 0.75482 0.41359 0.85757 0.82481 0.92026 -0.06615 0.06197 -0.22639 1.17463 0.81388 0.80362 0.24211 0.80876 0.76210 0.86958 0.09784 0.13951 0.08057 1.17463 0.81388 0.80362 0.24212 0.80806 0.76261 0.86975 0.09851 0.13871 0.08068 1.17443 0.81398 0.75927 0.56906 0.89091 0.79093 0.91360 0.12124 0.22193 0.09970 1.17443 0.81398 0.75927 0.56905 0.88936 0.79262 0.91347 0.12165 0.22157 0.09952 1.17441 0.81397 0.75670 0.57636 0.86915 0.77470 0.95878 0.06925 0.15255 0.21772 1.17441 0.81397 0.75670 0.57635 0.86793 0.77600 0.95870 0.07078 0.15100 0.21774 1.17440 0.81414 0.75542 0.53075 0.87485 0.79645 0.93892 0.04197 0.15479 0.14404 1.17440 0.81414 0.75542 0.53076 0.87374 0.79765 0.93884 0.04400 0.15263 0.14420 1.17441 0.81412 0.75589 0.52705 0.88660 0.80422 0.91597 0.11440 0.20996 0.01055 1.17441 0.81412 0.75589 0.52706 0.88530 0.80565 0.91584 0.11542 0.20908 0.01044 1.17446 0.81413 0.76070 0.54112 0.88861 0.78495 0.91371 0.15503 0.18778 0.00376 1.17446 0.81413 0.76070 0.54112 0.88712 0.78652 0.91364 0.15587 0.18664 0.00406 0.50162 0.13182 0.50162 0.13174 0.51264 0.22937 0.51264 0.22937 0.51053 0.19438 0.51053 0.19434 0.51511 0.25101 0.51512 0.25101 0.51503 0.25270 0.51503 0.25271 0.51510 0.24965 0.51510 0.24966 0.46883 0.13783 0.46882 0.13783 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 S O O O O O O 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 0.859731 -0.518364 -0.518374 -0.414359 -0.414391 -0.262441 -0.262457 -0.545936 -0.546075 0.471313 0.471214 0.207387 0.207410 -0.355057 -0.354906 -0.363576 -0.363584 -0.225744 -0.225787 -0.213178 -0.213196 -0.224242 -0.224242 0.366558 0.366636 0.257988 0.257995 0.295088 0.295128 0.233881 0.233878 0.232271 0.232260 0.235244 0.235239 0.393343 0.393345 0.00000 1.23042763e-03 -5.27482033e-01 9.92400123e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0031 -1.3407 0.0025 1.3407 -108.1200 -153.4424 -118.6217 0.1857 0.8168 0.0444 18.6080 -26.7144 8.1064 0.1857 0.8168 0.0444 -0.8699 -27.2284 0.1353 0.7357 74.1813 -0.0359 0.1250 -22.8334 -0.0325 -2.5314 -7206.0418 -1029.6282 -1477.3563 -11.4676 -69.1314 -13.5899 0.4600 241.7307 1.2124 -1479.7697 -1474.9928 -535.9710 -1.1092 96.3963 -3.7363 0 -1465.9842397 8.571E-9 5.912E-5 13.8346146,-19.8614938,6.0268792,0.138092,0.607244,0.0329816 C01 [X(C16H14O6S1)] 0.0012304 -0.527482 0.0009924 @ -0.000000236 0.000269330 0.000002630 -0.000024796 -0.000015732 0.000046424 0.000025059 -0.000016095 -0.000048349 -0.000028132 0.000000219 0.000052198 0.000025038 0.000008778 -0.000050422 -0.000097496 0.000065821 0.000039283 0.000092785 0.000078131 -0.000042931 -0.000208256 -0.000087474 -0.000098723 0.000206242 -0.000083258 0.000098621 0.000025807 0.000019109 0.000169868 -0.000030988 0.000024319 -0.000170729 0.000124212 -0.000082294 -0.000077780 -0.000112191 -0.000108699 0.000077409 -0.000009769 -0.000021865 -0.000081291 0.000010318 -0.000024491 0.000082506 -0.000001275 -0.000014749 -0.000034384 0.000003416 -0.000015894 0.000034658 -0.000022342 -0.000000408 0.000002955 0.000023119 -0.000001426 -0.000003023 0.000005810 -0.000000481 -0.000040510 -0.000005627 -0.000000945 0.000041414 0.000011468 0.000004586 0.000036453 -0.000012018 0.000004261 -0.000037100 0.000002229 -0.000019307 0.000025513 -0.000002507 -0.000017863 -0.000024077 0.000016978 0.000008104 0.000006382 -0.000017387 0.000007402 -0.000006072 0.000011527 -0.000003006 -0.000023469 -0.000011549 -0.000003968 0.000023111 0.000000562 0.000011171 0.000004963 -0.000000515 0.000010447 -0.000004943 0.000006156 0.000005916 0.000009759 -0.000006216 0.000005529 -0.000009697 -0.000002447 -0.000012509 0.000013671 0.000003055 -0.000013780 -0.000013579 -0.000015817 0.000010859 -0.000006165 0.000015782 0.000010261 0.000005430 320.23259999999976 AuxInfo=1/0/N:22,18,20,14,16,8,10,12,4,6;23,19,21,15,17,9,11,13,5,7;2,3,1/E:2*(2,3)(4,5);(1,2)/CRV:2*1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1;1.1,2.1/rA:37SO1O1OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;;;;;;;s8;s9;s4s6s8;s5s7s9;s10;s11;s10;s11;s14;s15;s16;s17;s18s20;s19s21;s8;s9;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000269267 EM64L-G09RevD.01 28-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C16H14O6S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 320.23259999999976 0 1 AuxInfo=1/0/N:22,18,20,14,16,8,10,12,4,6;23,19,21,15,17,9,11,13,5,7;2,3,1/E:2*(2,3)(4,5);(1,2)/CRV:2*1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1;1.1,2.1/rA:37SO1O1OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;;;;;;;s8;s9;s4s6s8;s5s7s9;s10;s11;s10;s11;s14;s15;s16;s17;s18s20;s19s21;s8;s9;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2474.inp" -scrdir="/scratch/" chk=000269267-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 000269267 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 32 16 16 16 16 16 16 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000263 0.000058 0.027279 0.010835 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.504911e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2067.8105880837 266 620 266 87 87 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 37 37 37 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 0 320.23259999999976 AuxInfo=1/0/N:22,18,20,14,16,8,10,12,4,6;23,19,21,15,17,9,11,13,5,7;2,3,1/E:2*(2,3)(4,5);(1,2)/CRV:2*1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1;1.1,2.1/rA:37SO1O1OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;;;;;;;s8;s9;s4s6s8;s5s7s9;s10;s11;s10;s11;s14;s15;s16;s17;s18s20;s19s21;s8;s9;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.632290 0.000000 1.632305 2.796507 0.000000 3.773235 4.988690 3.661377 0.000000 3.773329 3.661552 4.988726 7.060217 0.000000 3.279041 4.793512 3.513116 2.316226 5.584356 0.000000 3.279070 3.513507 4.793410 5.584269 2.316204 4.197410 0.000000 2.340114 3.223682 3.322279 2.440707 5.032333 2.413416 3.351380 0.000000 2.339913 3.322082 3.223230 5.032327 2.440726 3.351519 2.413466 3.544517 0.000000 3.086467 3.331980 4.039469 3.017022 5.798264 3.782165 4.143426 1.457998 4.729541 0.000000 3.086102 4.038823 3.331294 5.798320 3.016972 4.143725 3.782206 4.729569 1.458007 5.903649 0.000000 2.904269 4.236027 3.239104 1.393648 5.790771 1.263508 4.256520 1.483723 3.781949 2.652866 4.712702 0.000000 2.904191 3.239182 4.235822 5.790682 1.393658 4.256557 1.263509 3.781843 1.483735 4.712502 2.652864 4.475063 0.000000 3.663606 3.342626 4.932355 4.424945 5.520377 4.844530 3.863658 2.456822 5.071857 1.432470 6.346777 3.874628 4.624588 0.000000 3.662598 4.931055 3.340764 5.520108 4.424980 3.863986 4.844715 5.071634 2.456838 6.346453 1.432466 4.624583 3.874727 7.055544 0.000000 3.945433 4.166243 4.437618 2.922432 7.080866 4.479107 5.551526 2.559456 5.871003 1.430254 6.892679 3.221213 6.027866 2.463375 7.156151 0.000000 3.945406 4.437159 4.166190 7.081106 2.922177 5.551867 4.478968 5.871143 2.559431 6.892832 1.430246 6.028187 3.221059 7.156687 2.463376 7.883158 0.000000 4.819849 4.188884 5.965343 5.404031 6.604099 6.157806 5.103259 3.762543 6.389614 2.467052 7.615189 5.097914 5.865022 1.405543 8.351651 2.839506 8.321728 0.000000 4.818782 5.963759 4.186956 6.603815 5.404029 5.103646 6.157974 6.389365 3.762557 7.614806 2.467047 5.865033 5.097994 8.351636 1.405548 8.321080 2.839507 9.606031 0.000000 5.033203 4.865102 5.562283 4.263351 7.947504 5.873201 6.467758 3.825248 7.035989 2.457592 8.072274 4.619275 7.017889 2.824059 8.435043 1.406797 8.950181 2.452627 9.578526 0.000000 5.032926 5.561409 4.864720 7.947694 4.263128 6.468165 5.873111 7.036060 3.825233 8.072326 2.457583 7.018195 4.619166 8.435506 2.824064 8.950041 1.406798 9.579104 2.452629 10.032208 0.000000 5.406997 4.881990 6.240786 5.341359 7.748028 6.594314 6.288655 4.299283 7.265802 2.844330 8.397742 5.402710 6.956737 2.442639 8.973997 2.452859 9.153983 1.416089 10.168038 1.417088 10.325673 0.000000 5.406265 6.239404 4.880795 7.747983 5.341245 6.289073 6.594354 7.265696 4.299276 8.397547 2.844316 6.956902 5.402695 8.974203 2.442638 9.153543 2.452857 10.168311 1.416085 10.325335 1.417088 10.796114 0.000000 2.567761 3.344716 3.849986 3.349603 4.311011 2.577717 2.372796 1.099834 3.055041 2.168512 4.417825 2.132526 3.005773 2.597685 4.949454 3.489045 5.531433 3.998672 6.334289 4.621153 6.794627 4.829867 7.143411 0.000000 2.567499 3.849880 3.344046 4.310962 3.349639 2.372861 2.577837 3.055001 1.099843 4.417762 2.168580 3.005811 2.132582 4.949488 2.597880 5.531349 3.489045 6.334335 3.998867 6.794568 4.621207 7.143416 4.829992 2.565821 0.000000 3.599689 3.237926 5.086505 4.935415 4.684523 4.838073 2.953779 2.636008 4.543762 2.185870 5.892209 4.097596 3.841709 1.096389 6.749880 3.453860 6.637725 2.174659 8.076473 3.920303 7.981841 3.438727 8.625213 2.310655 4.501799 0.000000 3.598359 5.085067 3.235439 4.683927 4.935493 2.954009 4.838330 4.543325 2.635999 5.891644 2.185846 3.841449 4.097731 6.749601 1.096386 6.636945 3.453842 8.076172 2.174684 7.981109 3.920303 8.624701 3.438738 4.501666 2.310887 6.528431 0.000000 4.106998 4.640845 4.222605 2.206522 7.540677 4.176599 6.073592 2.808808 6.020550 2.183964 6.905880 2.938291 6.426791 3.452440 6.949405 1.091654 7.975874 3.931148 8.036524 2.175410 8.933915 3.444385 8.968910 3.867864 5.582109 4.354785 6.334570 0.000000 4.107345 4.222683 4.641343 7.541009 2.206062 6.073857 4.176280 6.020768 2.808739 6.906167 2.183939 6.427141 2.937988 6.950093 3.452424 7.976037 1.091648 8.037364 3.931144 8.934243 2.175423 8.969550 3.444389 5.582191 3.867766 6.335485 4.354740 8.212360 0.000000 5.518843 4.676565 6.779822 6.441950 6.736159 7.010199 5.340734 4.627225 6.897220 3.458228 8.142661 6.028211 6.160419 2.170715 9.009617 3.934357 8.731262 1.094902 10.267015 3.445636 10.023786 2.181620 10.732307 4.668296 6.936324 2.504475 8.813852 5.025993 8.319703 0.000000 5.517533 6.777975 4.674153 6.735655 6.441993 5.341109 7.010439 6.896839 4.627246 8.142093 3.458225 6.160300 6.028337 9.009414 2.170722 8.730376 3.934357 10.266788 1.094902 10.022939 3.445637 10.731775 2.181616 6.936232 4.668533 8.813993 2.504517 8.318607 5.025987 10.996295 0.000000 5.852657 5.726051 6.148916 4.688760 8.951356 6.567520 7.521741 4.721489 7.940221 3.449118 8.895389 5.304617 8.022643 3.919414 9.152799 2.168529 9.777868 3.443727 10.228182 1.095384 10.787898 2.179404 11.001922 5.598875 7.675083 5.015632 8.665137 2.503365 9.814613 4.349016 10.596748 0.000000 5.852566 6.148214 5.726013 8.951650 4.688469 7.522163 6.567358 7.940361 4.721471 8.895539 3.449112 8.023013 5.304459 9.153387 3.919420 9.777836 2.168534 10.228924 3.443728 10.788031 1.095385 11.002420 2.179405 7.675164 5.598904 8.665987 5.015633 9.814381 2.503394 10.597788 4.349014 11.545829 0.000000 6.415099 5.750780 7.209778 6.349270 8.634872 7.683594 7.246562 5.394796 8.297424 3.940073 9.412646 6.483235 7.926514 3.435346 10.018262 3.442934 10.105271 2.181793 11.189467 2.182340 11.266414 1.095748 11.773854 5.901565 8.215658 4.344446 9.694746 4.347039 9.870292 2.514047 11.760821 2.509330 11.897543 0.000000 6.414302 7.208248 5.749513 8.634795 6.349149 7.247000 7.683637 8.297285 5.394788 9.412397 3.940058 7.926666 6.483220 10.018433 3.435346 10.104747 3.442929 11.189701 2.181789 11.265987 2.182335 11.773788 1.095748 8.215639 5.901700 9.695241 4.344464 9.869552 4.347045 11.761335 2.514043 11.896934 2.509323 12.736813 0.000000 4.365049 5.724412 3.987880 0.995771 7.570060 2.371772 6.190403 3.280308 5.366396 4.001867 5.961707 1.955014 6.296221 5.398598 5.446565 3.881214 7.286867 6.398722 6.415052 5.185529 8.028270 6.312888 7.655937 4.071613 4.570062 5.851386 4.510762 3.063109 7.868093 7.433386 6.389810 5.512026 9.067693 7.302702 8.477085 0.000000 4.365189 3.988234 5.724532 7.570029 0.995772 6.190451 2.371735 5.366370 3.280329 5.961586 4.001822 6.296269 1.955024 5.446720 5.398653 7.286558 3.880949 6.415191 6.398737 8.027973 5.185280 7.655839 6.312769 4.570092 4.071664 4.511246 5.851501 7.867722 3.062637 6.390156 7.433458 9.067295 5.511683 8.477001 7.302571 8.157861 0.000000 C16H14O6S 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 0 320.23259999999976 AuxInfo=1/0/N:22,18,20,14,16,8,10,12,4,6;23,19,21,15,17,9,11,13,5,7;2,3,1/E:2*(2,3)(4,5);(1,2)/CRV:2*1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1;1.1,2.1/rA:37SO1O1OOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:s1;s1;;;;;;;s8;s9;s4s6s8;s5s7s9;s10;s11;s10;s11;s14;s15;s16;s17;s18s20;s19s21;s8;s9;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4460046 0.1491045 0.1317007 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= 14535 NPrTT= 74444 LenC2= 12403 LenP2D= 38418. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 9.74D-04 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= 251 251 251 252 252 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1465.16998965007 -1465.41613444029 -0.246144790214 -1465.45657844291 -0.040444002623 -1463.38269345108 2.073884991830 -1465.76024401633 -2.377550565256 -1464.96135217664 0.798891839692 -1465.90993129172 -0.948579115080 -1465.95576996167 -0.045838669949 -1465.96857223232 -0.012802270645 -1465.98298114793 -0.014408915612 -1465.98401147554 -0.001030327614 -1465.98404904875 -0.000037573205 -1465.98406137295 -0.000012324203 -1465.98407390867 -0.000012535718 -1465.98419437590 -0.000120467228 -1465.98419235143 0.000002024468 -1465.98419475863 -0.000002407207 -1465.98419465674 0.000000101894 -1465.98419482360 -0.000000166861 -1465.98419483263 -0.000000009033 -1465.98419483768 -0.000000005048 -1465.98419483804 -0.000000000357 -1465.98419483802 0.000000000021 -1465.98419483807 -0.000000000055 -1465.98419483803 0.000000000039 -1465.98419484 25 1.459878630378e+03 -7.578575658291e+03 2.584902244991e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=640284784. IVT= 234520 IEndB= 234520 NGot= 939524096 MDV= 308756261 LenX= 308756261 LenY= 308685064 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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=640061425. 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 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.56D-14 1.00D-09 XBig12= 5.54D+03 7.05D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.56D-14 1.00D-09 XBig12= 8.46D+02 9.71D+00. 111 vectors produced by pass 2 Test12= 1.56D-14 1.00D-09 XBig12= 5.21D+00 4.01D-01. 111 vectors produced by pass 3 Test12= 1.56D-14 1.00D-09 XBig12= 6.25D-03 1.02D-02. 94 vectors produced by pass 4 Test12= 1.56D-14 1.00D-09 XBig12= 1.55D-06 1.03D-04. 18 vectors produced by pass 5 Test12= 1.56D-14 1.00D-09 XBig12= 2.49D-10 1.18D-06. 3 vectors produced by pass 6 Test12= 1.56D-14 1.00D-09 XBig12= 4.25D-14 2.43D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 559 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 303.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 526.506 -6.719 231.213 -0.005 0.007 154.249 1405.249 32.370 598.266 -0.088 0.013 428.261 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3914.700S 2018-02-28T16:05:55.000+01:00 -88.24232 -18.82861 -18.82861 -18.78221 -18.78221 -18.77138 -18.77138 -10.05790 -10.05790 -9.96409 -9.96409 -9.94026 -9.94024 -9.92565 -9.92563 -9.92290 -9.92288 -9.91994 -9.91992 -9.91965 -9.91963 -9.91928 -9.91926 -7.83618 -5.85739 -5.85305 -5.85212 -1.03420 -1.03394 -0.95353 -0.95023 -0.94939 -0.87327 -0.79759 -0.79746 -0.74035 -0.73741 -0.68988 -0.68985 -0.67029 -0.66621 -0.60324 -0.58816 -0.57985 -0.55794 -0.55759 -0.54378 -0.54303 -0.48911 -0.48850 -0.45093 -0.44709 -0.44134 -0.43559 -0.43339 -0.43292 -0.42529 -0.42279 -0.40172 -0.39715 -0.39075 -0.38689 -0.38567 -0.38475 -0.37829 -0.37266 -0.36628 -0.36090 -0.35965 -0.34086 -0.33666 -0.32411 -0.32117 -0.30890 -0.30781 -0.29204 -0.29104 -0.27005 -0.26700 -0.25391 -0.25216 -0.24836 -0.24278 -0.23815 -0.23478 -0.23183 -0.20709 -0.15995 -0.11516 -0.06409 -0.06307 -0.04970 -0.04927 -0.02933 -0.00568 0.00729 0.02438 0.02600 0.02977 0.08891 0.08996 0.09128 0.09347 0.10554 0.11910 0.12012 0.12136 0.12280 0.12879 0.13844 0.14426 0.15066 0.15814 0.16388 0.16912 0.17028 0.19334 0.20865 0.21108 0.21293 0.21646 0.22769 0.23783 0.24438 0.24733 0.25126 0.26751 0.27441 0.27489 0.28404 0.28920 0.29432 0.30686 0.31171 0.31917 0.32535 0.32762 0.33279 0.33285 0.33691 0.34314 0.34755 0.34985 0.36164 0.36818 0.37084 0.37164 0.37627 0.38116 0.38537 0.39223 0.39784 0.39834 0.40213 0.40659 0.40666 0.41638 0.42833 0.43198 0.43886 0.44600 0.45567 0.45569 0.45943 0.48616 0.48832 0.48963 0.49785 0.53118 0.53129 0.53404 0.58755 0.58835 0.58937 0.59472 0.60646 0.61152 0.61225 0.62763 0.62903 0.63767 0.63912 0.65095 0.65160 0.66802 0.67897 0.68653 0.70281 0.70294 0.73130 0.73927 0.74280 0.76060 0.76910 0.77228 0.78284 0.80379 0.81652 0.83228 0.84474 0.84740 0.86293 0.89182 0.89307 0.90522 0.90798 0.91040 0.94327 0.94562 0.95257 0.95649 0.99704 1.00997 1.02125 1.02682 1.04224 1.05787 1.07298 1.08472 1.10970 1.12845 1.13067 1.15798 1.20554 1.20737 1.24780 1.29683 1.32565 1.32877 1.38743 1.40186 1.45570 1.48599 1.49030 1.52010 1.59807 1.61775 1.71528 1.73098 5.14095 5.16724 5.17829 7.30240 22.28336 22.28444 22.44286 22.44686 22.52450 22.53588 22.54047 22.54978 22.60060 22.60083 22.66880 22.66996 22.69169 22.69245 22.76163 22.76167 41.41395 41.42170 41.43743 41.45093 41.53255 41.53910 191.51450 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 S O O O O O O 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 0.859771 -0.518383 -0.518393 -0.414363 -0.414395 -0.262460 -0.262474 -0.545913 -0.546052 0.471346 0.471271 0.207408 0.207415 -0.355051 -0.354897 -0.363583 -0.363597 -0.225739 -0.225786 -0.213176 -0.213202 -0.224246 -0.224244 0.366535 0.366613 0.257982 0.257985 0.295071 0.295112 0.233875 0.233871 0.232271 0.232263 0.235245 0.235238 0.393340 0.393341 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 21 22 23 S O O O O O O C C C C C C C C C C C C C C C C 0.859771 -0.518383 -0.518393 -0.021023 -0.021054 -0.262460 -0.262474 -0.179378 -0.179438 0.471346 0.471271 0.207408 0.207415 -0.097068 -0.096912 -0.068512 -0.068485 0.008136 0.008085 0.019095 0.019062 0.010999 0.010994 0.00000 -9.48273849e-04 3.20141524e-04 5.27630441e-01 5.26505778e+02 -6.71929576e+00 2.31212521e+02 -4.68936878e-03 7.13962780e-03 1.54249370e+02 -5.3768 -0.0016 -0.0008 0.0009 3.1088 8.8014 20.4946 24.3950 38.7395 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.4936 24.2722 38.7390 48.2179 53.7232 54.7871 64.1005 77.2643 78.8381 102.5286 116.3402 124.9837 137.0781 153.3006 171.6405 180.4172 201.8147 283.7559 290.8706 308.8392 313.4349 351.2569 353.5375 369.6232 378.4945 398.4481 399.0310 505.2037 506.6082 566.9238 569.2655 591.9129 592.0342 611.3587 611.5767 636.9572 637.2136 687.7083 687.8365 700.2893 700.4043 780.8182 780.9444 806.4800 812.3296 819.4081 852.5498 852.6115 907.4771 910.9019 915.9121 943.3974 944.1349 986.5217 986.6162 989.6209 989.7360 1006.0224 1006.1499 1026.9739 1027.2143 1054.6170 1062.4628 1082.2029 1084.7170 1116.0216 1118.6863 1176.4755 1176.5923 1199.4050 1201.1215 1227.5400 1232.1674 1328.8892 1329.0772 1339.2343 1347.4946 1377.9299 1380.4853 1402.8092 1406.7813 1450.1638 1452.3241 1487.1279 1487.5668 1569.1677 1569.2835 1583.8961 1591.6134 1605.5892 1606.2191 3096.7903 3097.7137 3130.7921 3130.8162 3137.6436 3137.6661 3151.6571 3151.6639 3167.3138 3167.5073 3194.3268 3194.3837 3514.0025 3514.1557 6.4846 7.4251 4.8295 4.2380 8.6119 4.9674 8.1030 8.1464 9.1881 11.4820 14.0445 5.9508 6.7026 12.3104 6.5306 5.6476 10.7886 5.0413 5.0342 5.5535 5.0212 10.2325 10.1008 18.3712 11.9530 2.8207 2.8792 2.9755 2.9335 4.3429 4.4011 1.3566 1.3338 6.4667 6.4791 5.2178 5.1749 1.6807 1.6861 5.8151 5.5776 1.8546 1.8743 6.3886 6.3655 15.3054 1.2507 1.2505 4.7967 4.9566 12.4932 1.4018 1.4035 5.2977 5.2275 1.4342 1.4399 1.3396 1.3389 2.2002 2.1892 1.3545 1.3627 1.6272 1.5499 1.6652 1.6279 1.0652 1.0635 1.1244 1.1260 1.6719 1.7146 1.5778 1.5614 2.1251 2.2224 2.6141 2.8722 3.5928 3.0318 2.2617 2.1963 2.4590 2.4931 5.1916 5.3168 6.5419 6.3656 5.7526 5.7733 1.0898 1.0897 1.0860 1.0860 1.0897 1.0897 1.0941 1.0941 1.0999 1.0999 1.0948 1.0949 1.0639 1.0639 0.0016 0.0026 0.0043 0.0058 0.0146 0.0088 0.0196 0.0287 0.0336 0.0711 0.1120 0.0548 0.0742 0.1705 0.1134 0.1083 0.2589 0.2392 0.2509 0.3121 0.2906 0.7438 0.7438 1.4788 1.0089 0.2638 0.2701 0.4475 0.4436 0.8224 0.8403 0.2800 0.2755 1.4240 1.4278 1.2473 1.2380 0.4683 0.4700 1.6802 1.6121 0.6662 0.6735 2.4482 2.4748 6.0548 0.5356 0.5356 2.3274 2.4231 6.1749 0.7351 0.7371 3.0377 2.9981 0.8276 0.8310 0.7988 0.7986 1.3672 1.3610 0.8876 0.9063 1.1228 1.0744 1.2220 1.2003 0.8687 0.8675 0.9530 0.9571 1.4843 1.5337 1.6416 1.6251 2.2456 2.3775 2.9244 3.2250 4.1656 3.5351 2.8023 2.7294 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