Gaussian 09 GINC-KIMIK2024 CBGUSER 000257462 EM64L-G09RevD.01 23-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 428.1499999999998 0 1 AuxInfo=1/0/N:26,24,25,23,21,22,19,20,17,15,11,14,16,12,13,18,1,10,9,8,6,7,5,3,4,2/E:(5,6)(7,8)(21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1,22.1/rA:43BrSOOOO1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;s2;s2;;s2;s9;;s3;s4s12;s5s12;s2;s1s11s13;s11s14;s8s10s11;s15;s15;s19;s20;s21s22;s3;s4;s5;s17;s9;s10;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30145.inp" -scrdir="/scratch/" chk=000257462.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 000257462 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 79 32 16 16 16 16 16 16 14 14 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 78.9183361 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 2 2 3 3 4 4 5 5 8 9 9 10 10 11 11 11 12 12 13 14 15 15 17 19 19 20 20 21 21 22 22 23 24 24 24 25 25 25 26 26 26 16 6 7 9 15 12 24 13 25 14 26 18 10 28 18 29 16 17 18 13 14 16 17 19 20 27 21 30 22 31 23 32 23 33 34 35 36 37 38 39 40 41 42 43 1.8906 1.4447 1.4464 1.7682 1.731 1.3833 1.4556 1.3617 1.454 1.3723 1.4522 1.2165 1.4253 1.0512 1.4342 1.0422 1.3952 1.3977 1.5012 1.4138 1.4203 1.4157 1.4003 1.3986 1.3981 1.0891 1.3978 1.0962 1.3983 1.095 1.3995 1.0891 1.3992 1.089 1.0908 1.0972 1.0916 1.0952 1.0971 1.0963 1.0928 1.0942 1.0979 1.094 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 6 6 6 7 7 9 12 13 14 2 2 10 9 9 18 16 16 17 3 3 13 4 4 12 5 5 12 2 2 19 1 1 11 11 11 14 8 8 10 15 15 21 15 15 22 19 19 23 20 20 23 21 21 22 3 3 3 35 35 36 4 4 4 38 38 39 5 5 5 41 41 42 2 2 2 2 2 2 3 4 5 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 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 7 9 15 9 15 15 24 25 26 10 28 28 18 29 29 17 18 18 13 14 14 12 16 16 12 17 17 19 20 20 11 13 13 14 27 27 10 11 11 21 30 30 22 31 31 23 32 32 23 33 33 22 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 121.3593 106.0921 109.0109 109.1413 109.2621 99.7918 114.8787 118.9355 117.6731 110.6617 113.973 110.7571 116.1422 108.4827 116.5528 121.3155 120.2628 118.385 118.0754 122.5646 119.1654 127.2287 113.2862 119.4688 114.213 124.7946 120.9897 119.7965 119.928 120.2727 118.122 121.8434 120.0321 119.0203 119.2586 121.7128 121.0301 124.4459 114.2554 119.8912 120.1962 119.9092 119.8853 120.2593 119.8521 119.8577 120.0008 120.1413 119.8596 120.0032 120.137 120.2314 119.8784 119.8899 109.7448 110.471 101.7101 111.4596 111.1423 111.904 101.0655 110.278 109.9348 111.9873 111.975 111.1695 110.4384 101.4594 110.2495 111.2302 112.0441 110.9437 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 15 15 6 6 7 7 9 9 24 24 12 12 12 25 25 13 13 13 26 26 14 14 14 2 2 28 28 9 9 29 29 17 17 18 18 16 16 18 18 16 16 17 17 3 3 14 14 3 3 13 13 4 4 12 12 5 5 12 12 2 2 20 20 2 2 19 19 15 15 30 30 15 15 31 31 19 19 32 32 20 20 33 33 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 9 9 9 9 9 9 15 15 15 15 15 15 12 12 24 24 24 13 13 25 25 25 14 14 26 26 26 10 10 10 10 18 18 18 18 16 16 16 16 17 17 17 17 18 18 18 18 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 10 28 10 28 10 28 19 20 19 20 19 20 13 14 35 36 37 12 16 38 39 40 12 17 41 42 43 18 29 18 29 8 11 8 11 1 13 1 13 14 27 14 27 8 10 8 10 4 16 4 16 5 17 5 17 1 11 1 11 11 27 11 27 21 30 21 30 22 31 22 31 23 32 23 32 23 33 23 33 22 34 22 34 21 34 21 34 109.1746 -16.4318 -23.1596 -148.766 -137.6323 96.7613 16.4321 -162.97 151.1379 -28.2642 -94.4821 86.1159 -126.855 58.2618 -67.1478 56.1432 175.0928 2.232 -179.2561 -176.8187 -58.2014 64.7228 -177.4452 1.9696 61.2618 179.2861 -63.0987 -132.645 93.796 -5.2501 -138.8091 9.6331 -176.0647 139.4291 -46.2686 -179.9085 0.6491 2.3293 -177.1131 0.1727 -178.7968 177.9757 -0.9938 142.9492 -31.1295 -34.8777 151.0436 3.8466 -174.5834 178.9086 0.4786 -5.3884 175.1722 179.7819 0.3425 0.97 -179.6089 179.6091 -0.9698 179.952 -1.1048 -0.6706 178.2726 -179.869 -0.5412 -0.469 178.8588 179.874 0.538 0.4748 -178.8612 0.1247 179.9582 -179.2051 0.6284 -0.1363 -179.9619 179.2024 -0.6231 0.2126 -179.9601 -179.6207 0.2066 -0.2068 179.966 179.6185 -0.2087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 213 258 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18721 NPrTT= 94542 LenC2= 14396 LenP2D= 43599. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 303 RedAO= T EigKep= 2.40D-04 NBF= 303 NBsUse= 303 1.00D-06 EigRej= -1.00D+00 NBFU= 303 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 213 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00190 0.00217 0.00340 0.00527 0.00678 0.00954 0.01048 0.01055 0.01189 0.01707 0.01732 0.01797 0.01918 0.01935 0.01950 0.02002 0.02013 0.02080 0.02087 0.02099 0.02103 0.02105 0.02107 0.02108 0.02116 0.02117 0.02123 0.02183 0.02224 0.02756 0.03107 0.04799 0.06495 0.09091 0.09955 0.09972 0.10071 0.10110 0.10619 0.10696 0.10715 0.12215 0.12920 0.15210 0.15789 0.15888 0.15971 0.15999 0.15999 0.16000 0.16004 0.16008 0.16026 0.16042 0.16057 0.16064 0.16119 0.16194 0.16568 0.17175 0.18371 0.18603 0.21555 0.22004 0.22074 0.22866 0.23375 0.23527 0.24589 0.24644 0.24890 0.24956 0.25069 0.25169 0.25575 0.25796 0.27073 0.28352 0.29299 0.33455 0.33918 0.33994 0.34011 0.34098 0.34224 0.34237 0.34255 0.34349 0.34449 0.34576 0.34675 0.34750 0.34923 0.34935 0.35026 0.36785 0.37352 0.38043 0.38576 0.39456 0.39777 0.40708 0.40833 0.41803 0.41899 0.43382 0.44073 0.44619 0.45520 0.45773 0.45859 0.45952 0.46197 0.46344 0.47408 0.50018 0.51926 0.53729 0.56502 0.71620 0.92703 0.96716 1.13915 RFO step: Lambda=-2.82571306D-08. 1 2 3 0.00193709 0.00000198 0.00000000 0.00000125 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 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 3.72213 3.10150 3.11331 4.24826 3.57226 2.63676 2.80346 2.62665 2.79379 2.64505 2.77922 2.40075 2.57900 1.99389 2.68073 1.94140 2.68457 2.68880 2.83481 2.69703 2.70003 2.69406 2.64593 2.65411 2.65458 2.06560 2.67305 2.06873 2.67269 2.06937 2.67398 2.06936 2.67423 2.06944 2.07012 2.07847 2.09146 2.07900 2.08037 2.07878 2.09043 2.08980 2.07765 2.08962 2.13519 2.01657 1.86387 1.74320 1.85516 1.82240 2.07535 2.10134 2.04878 1.80303 1.64278 1.84380 2.13863 2.03164 2.10305 2.05118 2.26937 1.96252 2.04352 2.16010 2.07460 2.15066 2.03620 2.09450 2.02729 2.16121 2.09415 2.05798 2.06415 2.16100 2.17709 1.99006 2.11602 2.13572 2.01956 2.12781 2.04626 2.13452 2.10215 2.05355 2.10179 2.12755 2.05372 2.10112 2.12783 2.09748 2.08761 2.09809 2.09732 2.08781 2.09804 2.10324 2.08998 2.08993 1.93145 1.92127 1.82485 1.92414 1.93733 1.92273 1.81874 1.93051 1.93369 1.93768 1.91771 1.92335 1.93967 1.83135 1.93513 1.91966 1.91711 1.91943 2.25324 0.38316 -0.07211 -1.94220 -1.98854 2.42456 0.44120 -2.68953 2.74662 -0.38412 -1.70309 1.44936 -2.32615 0.92383 -1.09724 1.03409 3.09886 0.74052 -2.46617 2.78389 -1.41581 0.72235 3.07689 -0.02925 1.09657 -3.11248 -1.04097 -1.46005 1.53151 0.25420 -3.03743 -0.11933 3.04615 -3.10492 0.06056 3.14091 0.00524 0.01695 -3.11872 0.01159 3.13893 3.13858 -0.01727 -3.11071 0.00575 0.04779 -3.11892 0.04970 -3.02471 3.08843 0.01401 -0.07392 3.03367 -3.10531 0.00228 0.05023 -3.09669 3.12895 -0.01797 3.08941 -0.03705 -0.01544 3.14128 -3.13677 -0.02092 -0.00668 3.10916 3.13576 0.02830 0.00572 -3.10175 -0.00071 3.13785 -3.11615 0.02241 0.00264 -3.13342 3.10955 -0.02650 0.00875 3.14097 -3.12979 0.00243 -0.00975 3.14122 3.12627 -0.00595 -0.00002 0.00004 0.00000 -0.00002 0.00001 -0.00002 0.00000 -0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00002 0.00002 -0.00005 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00003 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00002 -0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00017 -0.00015 -0.00004 0.00004 -0.00004 0.00003 0.00003 0.00001 0.00006 0.00009 0.00004 -0.00007 -0.00004 0.00001 0.00001 -0.00004 0.00004 0.00000 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00003 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00006 0.00025 -0.00003 -0.00015 0.00000 -0.00001 0.00011 0.00001 -0.00005 -0.00010 -0.00004 -0.00005 -0.00005 -0.00007 0.00010 -0.00002 0.00000 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0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00003 0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 0.00003 0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00031 -0.00026 -0.00028 -0.00024 -0.00028 -0.00024 -0.00055 -0.00056 -0.00055 -0.00056 -0.00060 -0.00061 -0.00048 -0.00047 -0.00033 -0.00036 -0.00035 0.00082 0.00072 -0.00019 -0.00020 -0.00019 0.00003 0.00012 0.00005 0.00005 0.00003 0.00010 -0.00013 0.00005 -0.00018 0.00004 -0.00001 0.00028 0.00023 0.00015 0.00004 0.00010 0.00000 -0.00001 -0.00006 0.00002 -0.00003 0.00006 0.00011 0.00002 0.00007 -0.00007 0.00004 -0.00008 0.00003 0.00007 -0.00002 0.00008 0.00000 -0.00004 0.00005 -0.00015 -0.00005 -0.00010 -0.00005 -0.00001 0.00005 0.00002 0.00000 0.00003 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00005 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 -0.00002 -0.00003 0.00004 0.00003 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00006 0.00005 0.00006 -0.00007 -0.00011 -0.00008 0.00002 -0.00005 0.00002 0.00005 0.00002 0.00003 0.00005 0.00003 -0.00002 -0.00004 0.00002 -0.00001 -0.00004 0.00004 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00005 0.00027 -0.00007 -0.00022 0.00000 0.00006 0.00017 -0.00014 0.00002 -0.00012 -0.00007 -0.00008 -0.00007 -0.00008 0.00010 0.00002 -0.00006 0.00004 -0.00013 0.00014 0.00000 -0.00009 0.00009 -0.00001 0.00000 -0.00001 0.00001 -0.00005 0.00009 -0.00004 -0.00002 0.00002 0.00000 -0.00002 0.00003 -0.00001 -0.00006 -0.00002 0.00007 0.00003 -0.00008 0.00005 0.00002 0.00008 -0.00010 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00005 -0.00006 -0.00006 0.00007 0.00004 0.00002 -0.00003 -0.00002 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00001 -0.00074 -0.00061 -0.00069 -0.00056 -0.00063 -0.00051 -0.00177 -0.00177 -0.00187 -0.00187 -0.00208 -0.00208 -0.00100 -0.00109 -0.00122 -0.00129 -0.00125 0.00121 0.00107 -0.00020 -0.00020 -0.00021 -0.00045 -0.00047 0.00063 0.00059 0.00060 0.00014 -0.00021 0.00000 -0.00035 -0.00008 0.00004 0.00031 0.00043 0.00004 0.00000 0.00004 -0.00001 0.00002 0.00005 0.00002 0.00005 -0.00012 -0.00024 -0.00012 -0.00024 -0.00025 -0.00011 -0.00016 -0.00002 0.00010 0.00011 0.00001 0.00003 0.00010 0.00014 -0.00004 0.00001 -0.00001 -0.00005 -0.00003 -0.00007 0.00002 0.00003 0.00002 0.00003 0.00005 0.00017 0.00005 0.00017 -0.00007 -0.00005 -0.00008 -0.00006 -0.00006 -0.00004 -0.00017 -0.00016 0.00007 0.00005 0.00004 0.00003 0.00000 0.00001 -0.00002 0.00000 3.72207 3.10154 3.11337 4.24819 3.57215 2.63668 2.80348 2.62660 2.79380 2.64510 2.77924 2.40079 2.57905 1.99392 2.68070 1.94137 2.68459 2.68879 2.83477 2.69707 2.70001 2.69404 2.64594 2.65411 2.65459 2.06559 2.67305 2.06874 2.67269 2.06937 2.67397 2.06936 2.67424 2.06944 2.07012 2.07845 2.09144 2.07900 2.08037 2.07879 2.09042 2.08979 2.07765 2.08961 2.13515 2.01684 1.86380 1.74298 1.85516 1.82247 2.07553 2.10120 2.04880 1.80291 1.64271 1.84372 2.13856 2.03155 2.10315 2.05120 2.26931 1.96256 2.04339 2.16024 2.07460 2.15058 2.03629 2.09449 2.02728 2.16120 2.09416 2.05793 2.06424 2.16096 2.17707 1.99008 2.11602 2.13571 2.01959 2.12780 2.04620 2.13450 2.10222 2.05359 2.10171 2.12759 2.05374 2.10120 2.12772 2.09748 2.08761 2.09809 2.09732 2.08781 2.09804 2.10323 2.08998 2.08993 1.93141 1.92133 1.82479 1.92408 1.93740 1.92277 1.81876 1.93048 1.93367 1.93767 1.91772 1.92337 1.93966 1.83135 1.93513 1.91964 1.91713 1.91944 2.25251 0.38255 -0.07280 -1.94276 -1.98917 2.42406 0.43944 -2.69130 2.74475 -0.38599 -1.70517 1.44727 -2.32715 0.92274 -1.09846 1.03280 3.09760 0.74173 -2.46510 2.78369 -1.41601 0.72214 3.07644 -0.02972 1.09720 -3.11189 -1.04037 -1.45991 1.53129 0.25421 -3.03778 -0.11941 3.04619 -3.10461 0.06099 3.14095 0.00523 0.01699 -3.11873 0.01161 3.13898 3.13860 -0.01721 -3.11083 0.00551 0.04768 -3.11916 0.04945 -3.02482 3.08827 0.01399 -0.07382 3.03379 -3.10530 0.00231 0.05033 -3.09655 3.12891 -0.01797 3.08939 -0.03710 -0.01548 3.14121 -3.13675 -0.02089 -0.00666 3.10919 3.13581 0.02846 0.00576 -3.10158 -0.00078 3.13780 -3.11623 0.02235 0.00258 -3.13345 3.10938 -0.02666 0.00882 3.14103 -3.12974 0.00246 -0.00975 3.14123 3.12626 -0.00595 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000054 0.000009 0.009086 0.001937 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.256600e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 2 2 2 3 3 4 4 5 5 8 9 9 10 10 11 11 11 12 12 13 14 15 15 17 19 19 20 20 21 21 22 22 23 24 24 24 25 25 25 26 26 26 16 6 7 9 15 12 24 13 25 14 26 18 10 28 18 29 16 17 18 13 14 16 17 19 20 27 21 30 22 31 23 32 23 33 34 35 36 37 38 39 40 41 42 43 1.9697 1.6412 1.6475 2.2481 1.8904 1.3953 1.4835 1.39 1.4784 1.3997 1.4707 1.2704 1.3647 1.0551 1.4186 1.0273 1.4206 1.4229 1.5001 1.4272 1.4288 1.4256 1.4002 1.4045 1.4047 1.0931 1.4145 1.0947 1.4143 1.0951 1.415 1.0951 1.4151 1.0951 1.0955 1.0999 1.1068 1.1002 1.1009 1.1 1.1062 1.1059 1.0994 1.1058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 6 6 6 7 7 9 12 13 14 2 2 10 9 9 18 16 16 17 3 3 13 4 4 12 5 5 12 2 2 19 1 1 11 11 11 14 8 8 10 15 15 21 15 15 22 19 19 23 20 20 23 21 21 22 3 3 3 35 35 36 4 4 4 38 38 39 5 5 5 41 41 42 2 2 2 2 2 2 3 4 5 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 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 7 9 15 9 15 15 24 25 26 10 28 28 18 29 29 17 18 18 13 14 14 12 16 16 12 17 17 19 20 20 11 13 13 14 27 27 10 11 11 21 30 30 22 31 31 23 32 32 23 33 33 22 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 122.3375 115.5412 106.7916 99.8778 106.2929 104.4161 118.9088 120.398 117.3863 103.3058 94.1242 105.6422 122.5342 116.4042 120.4958 117.524 130.0254 112.444 117.0848 123.7649 118.8658 123.2238 116.6654 120.0059 116.1549 123.828 119.9861 117.9135 118.2669 123.8164 124.738 114.0221 121.2391 122.3679 115.7123 121.9145 117.2422 122.2989 120.4441 117.6598 120.4237 121.8994 117.6692 120.3853 121.9154 120.177 119.6112 120.2116 120.1677 119.6228 120.2088 120.5069 119.7469 119.744 110.6638 110.0808 104.5563 110.2452 111.0009 110.1644 104.206 110.6102 110.7922 111.0208 109.8767 110.2 111.1346 104.9286 110.8745 109.9887 109.8421 109.975 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 15 15 6 6 7 7 9 9 24 24 12 12 12 25 25 13 13 13 26 26 14 14 14 2 2 28 28 9 9 29 29 17 17 18 18 16 16 18 18 16 16 17 17 3 3 14 14 3 3 13 13 4 4 12 12 5 5 12 12 2 2 20 20 2 2 19 19 15 15 30 30 15 15 31 31 19 19 32 32 20 20 33 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 9 9 9 9 9 9 15 15 15 15 15 15 12 12 24 24 24 13 13 25 25 25 14 14 26 26 26 10 10 10 10 18 18 18 18 16 16 16 16 17 17 17 17 18 18 18 18 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 10 28 10 28 10 28 19 20 19 20 19 20 13 14 35 36 37 12 16 38 39 40 12 17 41 42 43 18 29 18 29 8 11 8 11 1 13 1 13 14 27 14 27 8 10 8 10 4 16 4 16 5 17 5 17 1 11 1 11 11 27 11 27 21 30 21 30 22 31 22 31 23 32 23 32 23 33 23 33 22 34 22 34 21 34 21 129.1014 21.9536 -4.1318 -111.2797 -113.9349 138.9173 25.2791 -154.0989 157.3698 -22.0082 -97.5798 83.0422 -133.2784 52.9318 -62.8673 59.2491 177.5514 42.4286 -141.3011 159.5049 -81.1198 41.3877 176.2927 -1.676 62.8288 -178.3321 -59.6432 -83.6547 87.7489 14.5648 -174.0317 -6.8373 174.5313 -177.8989 3.4698 179.9608 0.3002 0.9709 -178.6898 0.6643 179.8475 179.8275 -0.9893 -178.2307 0.3297 2.7384 -178.7012 2.8478 -173.3032 176.9539 0.8029 -4.235 173.8168 -177.9211 0.1307 2.8781 -177.4272 179.2754 -1.0299 177.01 -2.1231 -0.8849 179.9821 -179.7234 -1.1987 -0.3828 178.1419 179.666 1.6213 0.3275 -177.7172 -0.0404 179.7857 -178.542 1.2841 0.1512 -179.5315 178.164 -1.5186 0.5016 179.9645 -179.3235 0.1395 -0.5586 179.9784 179.1221 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 428.1499999999998 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4.990319 4.156384 3.663725 0.000000 4.330406 2.248083 8.025881 6.748299 7.330046 3.305935 3.006464 2.737547 0.000000 3.155257 2.885939 6.695739 5.404569 6.216201 4.138760 2.862010 2.297014 1.364749 0.000000 3.014404 4.706886 4.265772 3.714220 3.773236 5.742366 3.890971 2.429195 3.800327 2.533626 0.000000 4.226286 7.321077 1.395312 2.478465 2.400770 8.335023 6.140352 5.055770 6.648148 5.330683 2.876275 0.000000 2.863261 6.663617 2.407743 1.389966 3.709215 7.886309 5.485245 4.903331 5.915052 4.554929 2.480170 1.427208 0.000000 4.794032 6.839790 2.490861 3.756256 1.399698 7.628112 5.812567 4.130173 6.186976 4.987426 2.473472 1.428793 2.459114 0.000000 5.790009 1.890359 9.943879 8.323734 9.538460 2.838966 2.834631 5.416962 3.277705 4.035680 6.122327 8.637344 7.758006 8.374464 0.000000 1.969667 5.371161 3.717126 2.396463 4.227702 6.642113 4.353268 3.773054 4.497280 3.135465 1.420614 2.470709 1.425636 2.830019 6.470028 0.000000 4.305814 5.599131 3.747938 4.205034 2.470158 6.350728 4.759928 2.733423 4.868433 3.751038 1.422850 2.449821 2.817825 1.400167 7.202310 2.431221 0.000000 3.539153 3.554505 5.754443 5.043258 4.894726 4.495928 3.209242 1.270425 2.440757 1.418581 1.500117 4.363608 3.920336 3.759807 5.075728 2.647568 2.429944 0.000000 7.086932 2.834056 11.268881 9.685725 10.708735 3.100802 4.089531 6.297397 4.080518 5.101522 7.325402 9.939492 9.092406 9.590595 1.404493 7.770208 8.356059 6.144308 0.000000 5.243605 2.839351 9.687347 7.782155 9.682191 4.083687 3.083951 6.046582 3.914565 4.316589 6.208644 8.464048 7.435258 8.434118 1.404743 6.243718 7.402084 5.428541 2.478292 0.000000 7.818241 4.150306 12.293106 10.496019 11.936952 4.489894 5.215300 7.615061 5.239241 6.205387 8.463621 10.999035 10.047532 10.767161 2.412048 8.752197 9.574861 7.355026 1.414518 2.844233 0.000000 6.212413 4.153819 10.874745 8.786424 11.033391 5.211352 4.477157 7.410908 5.112583 5.584021 7.526591 9.698316 8.590662 9.760337 2.412218 7.442707 8.762071 6.773937 2.844456 1.414326 2.457219 0.000000 7.435200 4.668221 12.112584 10.091584 12.080726 5.373453 5.369648 8.095269 5.667787 6.404822 8.547814 10.888657 9.822411 10.840131 2.777876 8.606142 9.750945 7.621792 2.452624 2.452460 1.415009 1.415143 0.000000 6.455403 9.365147 1.483526 4.054143 2.893228 10.241369 8.029663 7.173948 8.984227 7.702245 5.226438 2.479733 3.632359 3.112232 10.705926 4.863504 4.464661 6.659469 12.027592 10.483787 13.085630 11.695029 12.932673 0.000000 4.150539 8.485302 2.822593 1.478408 5.318490 9.809769 7.104932 7.309225 8.011491 6.684240 4.897380 3.054599 2.489439 4.443370 9.274955 3.674420 5.167224 6.271510 10.667880 8.637162 11.433823 9.584565 10.943570 3.650895 0.000000 7.067176 7.898780 4.291223 6.180570 1.470699 8.224913 7.120263 4.745740 7.360971 6.438443 4.280460 3.743678 4.909866 2.452736 9.669064 5.111576 2.859470 5.028750 10.717670 10.018279 12.026278 11.412740 12.338020 4.261145 6.729893 0.000000 5.150633 5.482254 4.664879 5.296014 2.767493 5.967589 4.864599 2.256165 4.806836 3.920622 2.137482 3.454908 3.910033 2.184824 7.228351 3.399892 1.093071 2.502325 8.265918 7.628780 9.562457 9.022196 9.894050 5.213387 6.245150 2.555175 0.000000 5.085686 2.551145 8.187604 7.249767 7.129465 3.098421 3.431616 2.210568 1.055121 1.937095 3.927935 6.798043 6.266099 6.125388 3.895364 4.895493 4.741457 2.434949 4.513762 4.747368 5.779996 5.963003 6.396483 9.074648 8.514468 6.955573 4.448808 0.000000 2.290484 3.308428 6.539730 4.853031 6.503145 4.775427 3.027581 3.227329 2.040829 1.027345 2.731468 5.239619 4.232434 5.175960 4.070037 2.830586 4.114276 2.132363 5.244303 4.010746 6.182679 5.187552 6.154690 7.622573 6.128203 6.934122 4.518303 2.859101 0.000000 7.667155 2.935236 11.577957 10.202625 10.753883 2.641971 4.412783 6.149025 4.148703 5.308630 7.514725 10.217466 9.484733 9.720736 2.174442 8.139787 8.426966 6.218026 1.094722 3.459276 2.199052 3.938594 3.456339 12.299587 11.226621 10.612836 8.195044 4.326853 5.646665 0.000000 4.355297 2.943582 8.715184 6.769195 8.885342 4.398394 2.610333 5.691893 3.861549 3.904700 5.476361 7.536809 6.477761 7.612806 2.174541 5.364101 6.683459 4.915335 3.459192 1.095063 3.938564 2.199330 3.456592 9.504989 7.570953 9.338340 7.029313 4.747488 3.449358 4.344736 0.000000 8.855946 5.009058 13.324384 11.559403 12.870077 5.083143 6.191657 8.403549 6.040468 7.108226 9.420283 12.014231 11.085924 11.728325 3.409115 9.769710 10.500272 8.243271 2.175028 3.939270 1.095057 3.449003 2.181930 14.113851 12.517356 12.886549 10.422117 6.478510 7.149233 2.534271 5.033521 0.000000 6.207353 5.014296 10.924173 8.673881 11.352484 6.183346 5.065498 8.074513 5.846353 6.129028 7.887424 9.831633 8.649167 10.047410 3.409397 7.608725 9.157709 7.308935 3.939517 2.175018 3.448988 1.095102 2.182058 11.754054 9.372156 11.857268 9.531180 6.767083 5.575236 5.033572 2.534767 4.353039 0.000000 8.252910 5.763676 13.031665 10.905312 13.109663 6.428360 6.424709 9.167939 6.693455 7.417767 9.557383 11.838257 10.725615 11.850621 3.873334 9.540051 10.787297 8.665287 3.442762 3.442586 2.177267 2.177356 1.095459 13.865629 11.718016 13.402764 10.960710 7.437274 7.108681 4.362980 4.363275 2.509576 2.509643 0.000000 6.988067 9.420835 2.135929 4.841985 2.223541 10.147538 8.172266 6.960184 9.034707 7.812539 5.294444 2.808468 4.162226 2.919321 10.897891 5.220239 4.279243 6.635211 12.168889 10.814211 13.303423 12.087524 13.264386 1.099880 4.646538 3.420671 4.834107 8.996685 7.875962 12.344903 9.889528 14.298933 12.238089 14.238566 0.000000 6.356535 9.013586 2.133829 4.084552 3.377868 9.888225 7.576204 7.206418 8.884624 7.632088 5.267253 2.777718 3.710672 3.413873 10.290455 4.867591 4.617217 6.655102 11.626821 10.016746 12.651071 11.202402 12.457378 1.106754 3.497819 4.669928 5.371026 9.026045 7.516742 11.936212 9.019987 13.688693 11.232156 13.374128 1.810277 0.000000 7.150946 10.391377 2.057087 4.504390 3.817415 11.311220 9.039605 8.198836 9.952407 8.644168 6.183905 3.339427 4.361458 4.105624 11.677125 5.693580 5.475551 7.646024 13.015765 11.387592 14.038022 12.556635 13.826242 1.100161 3.869045 5.147300 6.240221 10.074778 8.502525 13.321683 10.382907 15.078781 12.553174 14.731728 1.813121 1.809616 0.000000 4.276004 8.866030 3.889930 2.048530 6.402720 10.280892 7.504584 8.021681 8.404064 7.117810 5.625936 4.094325 3.314379 5.471237 9.448203 4.292974 6.079926 6.902480 10.836112 8.667610 11.481658 9.481370 10.866420 4.697660 1.100886 7.802247 7.164998 9.012503 6.433057 11.482266 7.596726 12.569520 9.149843 11.562307 5.720550 4.498833 4.802594 0.000000 5.013787 9.346401 2.380194 2.130901 5.147426 10.611868 7.988432 7.821580 8.770154 7.417140 5.417531 3.093859 2.952277 4.505915 10.239753 4.305814 5.456847 6.867334 11.625178 9.662156 12.436603 10.641364 11.987839 3.128721 1.100044 6.609421 6.511083 9.194502 6.935300 12.137321 8.606335 13.513839 10.451813 12.778014 4.166463 3.215395 3.087064 1.814070 0.000000 4.415465 8.156677 2.950037 2.137866 5.145650 9.407194 6.668497 7.179053 7.964744 6.675892 4.861384 3.079613 2.697046 4.325194 8.985715 3.786953 5.041320 6.203162 10.387586 8.368929 11.178605 9.349809 10.711071 3.416883 1.106207 6.513528 6.067662 8.438960 6.182275 10.932603 7.289611 12.265189 9.161340 11.505329 4.390111 2.941822 3.780700 1.806584 1.809465 0.000000 7.094776 7.260918 4.844039 6.483906 2.135122 7.454862 6.489877 4.368510 6.995209 6.177736 4.218166 4.131677 5.163164 2.784660 9.068802 5.188350 2.856468 4.775294 10.080033 9.486876 11.409935 10.893836 11.774216 4.729787 7.022436 1.105873 2.338893 6.550157 6.741172 9.935674 8.851909 12.248921 11.386220 12.849606 3.949553 4.896767 5.707912 8.074660 7.042475 6.661348 0.000000 8.062677 8.947755 4.704043 6.924425 2.050570 9.206962 8.149281 5.811171 8.451114 7.537522 5.350205 4.449866 5.737371 3.325957 10.729975 6.095875 3.930491 6.127741 11.769395 11.080309 13.086119 12.475279 13.405293 4.405545 7.324116 1.099444 3.648804 8.019123 8.023916 11.642132 10.388852 13.939236 12.909227 14.470982 3.400523 4.891595 5.148990 8.417579 7.068488 7.097417 1.806369 0.000000 6.998353 7.786026 4.746371 6.382219 2.131818 8.097376 7.199171 4.342797 6.983691 6.126177 4.157554 4.075902 5.088008 2.758090 9.562868 5.107557 2.831275 4.732218 10.549676 9.984140 11.868963 11.373618 12.238988 4.994701 7.128893 1.105777 2.358199 6.506150 6.691083 10.397233 9.367730 12.693856 11.863893 13.305918 4.233908 5.502287 5.839567 8.163730 7.027968 7.046627 1.809927 1.806140 0.000000 0.2845294 0.0802697 0.0678758 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= 282 282 282 282 282 MxSgAt= 43 MxSgA2= 43. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18721 NPrTT= 94542 LenC2= 14543 LenP2D= 43775. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 303 RedAO= T EigKep= 2.40D-04 NBF= 303 NBsUse= 303 1.00D-06 EigRej= -1.00D+00 NBFU= 303 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= 285 286 286 286 287 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1589.61583014300 -1589.37464481924 0.241185323762 -1590.01414448723 -0.639499667993 -1590.12644243389 -0.112297946666 -1590.25684139860 -0.130398964710 -1590.27647376175 -0.019632363147 -1590.28078133168 -0.004307569926 -1590.28124655860 -0.000465226921 -1590.28127985630 -0.000033297706 -1590.28128558140 -0.000005725096 -1590.28128629644 -0.000000715038 -1590.28128638146 -0.000000085020 -1590.28128639397 -0.000000012514 -1590.28128639539 -0.000000001422 -1590.28128639574 -0.000000000346 -1590.28128639589 -0.000000000151 -1590.28128639582 0.000000000074 -1590.28128640 17 1.577499900639e+03 -8.641873608661e+03 3.017410555986e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 297699 IEndB= 297699 NGot= 939524096 MDV= 939335150 LenX= 939335150 LenY= 939242900 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. Fock matrices will be formed incrementally for 20 cycles. -6.96430396e-01 -9.96533780e-01 1.94945132e+00 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 35 16 8 8 8 8 8 8 7 7 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 -0.014224240 -0.018257422 -0.055227357 0.018922466 -0.032116352 0.108522822 -0.001266985 -0.003585610 0.007749557 -0.000834100 -0.003328424 -0.005601928 -0.009559399 -0.001521760 0.006954421 0.046266216 0.183601060 -0.040818613 -0.080997761 -0.107627787 -0.123398840 0.018217026 0.060760387 0.036588886 -0.026800331 -0.001559716 0.037124502 0.010377873 -0.006397993 0.053627923 0.020833157 0.000309410 0.005840813 0.014066146 -0.003283774 -0.001205734 0.014657439 0.003698121 0.004850044 0.007269786 -0.000135615 -0.008862509 0.048319638 -0.027701398 0.020502123 -0.005766168 0.001210272 0.008955647 -0.008097196 0.004912134 0.006236698 -0.012532715 -0.054844490 -0.038442897 -0.001942154 0.017627132 0.000394207 -0.011969776 -0.009262125 -0.004696370 0.005974735 0.002721570 0.002218000 -0.000208373 -0.006989911 -0.000777232 0.009580608 -0.004505599 0.004603050 -0.013954332 -0.008353222 0.003694749 0.003441826 -0.011759150 -0.011946751 -0.012937889 -0.003769731 -0.000726978 0.001806419 0.001257606 0.001505123 -0.000063552 -0.005565427 -0.007771398 -0.003888852 0.012572691 -0.005940147 -0.001322356 -0.000243536 -0.001019815 -0.000801884 0.000549605 -0.000938021 0.002569176 0.002434509 0.001121550 -0.000290452 -0.003809176 -0.000250391 0.002643065 -0.001480859 0.001072813 -0.002750562 0.003008734 -0.000383538 -0.000140793 0.007839524 -0.006167021 -0.007828432 0.004810500 -0.002041807 -0.006461968 -0.001781781 -0.004388723 -0.003742540 -0.001953622 -0.002791422 -0.006743119 0.002084569 -0.003612419 0.003602803 0.006984804 0.001784185 0.001638401 0.004333395 0.007207055 0.004939149 -0.000881545 0.006455744 0.183601060 0.029243606 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1590.41497714071 -1590.41499649582 -0.000019355112 -1590.41499337314 0.000003122673 -1590.41499661718 -0.000003244032 -1590.41499668503 -0.000000067852 -1590.41499670528 -0.000000020249 -1590.41499672020 -0.000000014922 -1590.41499672058 -0.000000000384 -1590.41499672060 -0.000000000016 -1590.41499672073 -0.000000000129 -1590.41499672 10 1.575006104995e+03 -8.533584766068e+03 2.965309452087e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 297699 IEndB= 297699 NGot= 939524096 MDV= 939335150 LenX= 939335150 LenY= 939242900 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V -88.253197 -18.815951 -18.807615 -18.802881 -18.764512 -18.758464 -18.756849 -14.084104 -14.064796 -10.030567 -9.994228 -9.990951 -9.990106 -9.982333 -9.965517 -9.956315 -9.954688 -9.954496 -9.954351 -9.931322 -9.930696 -9.928041 -9.927633 -9.927099 -9.925253 -7.846595 -5.867348 -5.865032 -5.861639 -0.999043 -0.992745 -0.985499 -0.969010 -0.945883 -0.925024 -0.862790 -0.816357 -0.800893 -0.769025 -0.743912 -0.713608 -0.707796 -0.702708 -0.698021 -0.667118 -0.646017 -0.638683 -0.620142 -0.590313 -0.568738 -0.567788 -0.556518 -0.542833 -0.513243 -0.490683 -0.487044 -0.481180 -0.470329 -0.458947 -0.446310 -0.439512 -0.436472 -0.426229 -0.423435 -0.421371 -0.412573 -0.409768 -0.405338 -0.401218 -0.396810 -0.396385 -0.389289 -0.385670 -0.377327 -0.370775 -0.363179 -0.357235 -0.344701 -0.335568 -0.327837 -0.325048 -0.321855 -0.307175 -0.302557 -0.297647 -0.284671 -0.278493 -0.268464 -0.263931 -0.252083 -0.249578 -0.247640 -0.240555 -0.237475 -0.232856 -0.228984 -0.211800 -0.210275 -0.201834 -0.131482 -0.083432 -0.071710 -0.069010 -0.058016 -0.048370 -0.022235 -0.001467 0.002812 0.003927 0.019662 0.031994 0.038470 0.041140 0.042090 0.055662 0.079760 0.081718 0.084716 0.087208 0.090660 0.101482 0.109312 0.116302 0.120947 0.128740 0.131781 0.137868 0.144019 0.149730 0.153263 0.155452 0.156254 0.157041 0.163813 0.166310 0.179281 0.181258 0.187432 0.201682 0.206823 0.209537 0.209976 0.216247 0.222164 0.232146 0.237655 0.245911 0.250078 0.251775 0.258692 0.266025 0.268205 0.274835 0.278151 0.287505 0.292062 0.298800 0.305243 0.308474 0.315355 0.319234 0.322924 0.329232 0.335481 0.340655 0.342036 0.354170 0.358804 0.362828 0.365614 0.373235 0.378897 0.383832 0.385941 0.393088 0.395753 0.398324 0.407596 0.410911 0.411858 0.418541 0.428892 0.435407 0.440294 0.441013 0.447018 0.450753 0.454624 0.458275 0.469354 0.478437 0.481124 0.501268 0.515469 0.532167 0.543421 0.545197 0.562164 0.564481 0.569989 0.582453 0.582580 0.595949 0.603788 0.613482 0.621311 0.635686 0.650761 0.654877 0.674721 0.696433 0.700839 0.704069 0.723192 0.733222 0.736765 0.749656 0.758357 0.771381 0.782549 0.792864 0.804142 0.811795 0.813914 0.820192 0.833489 0.847543 0.854229 0.880435 0.885154 0.886786 0.896735 0.904017 0.928696 0.935069 0.943132 0.965486 0.973066 0.980194 0.995192 1.001198 1.020073 1.030075 1.037334 1.040611 1.049030 1.062443 1.072715 1.075876 1.098820 1.107070 1.117355 1.119244 1.135732 1.148151 1.154032 1.158964 1.172877 1.206201 1.227271 1.233142 1.245049 1.275521 1.304078 1.375399 1.404809 1.429399 1.458809 1.588911 1.707289 1.721613 1.743909 1.803219 5.097623 5.111268 5.181737 7.368795 8.648449 22.237515 22.261249 22.490750 22.503409 22.505896 22.511991 22.516652 22.535704 22.554231 22.597705 22.617766 22.652660 22.669211 22.689788 22.754116 22.782086 31.390035 31.485809 41.416542 41.443057 41.525481 41.532432 41.544657 41.562655 191.609920 121.097540 29.116437 29.117109 29.116597 29.117303 29.119588 29.119481 22.043876 22.049165 15.956049 15.955731 15.955325 15.954827 15.956032 15.958192 15.958350 15.953746 15.958692 15.953789 15.954774 15.954964 15.956157 15.956088 15.956293 15.952100 18.403717 17.464911 17.471292 17.476833 2.439464 2.251540 2.536372 2.653809 2.587501 2.459302 2.857186 1.445286 1.536389 1.014657 1.846462 1.833723 1.780007 1.624726 1.627015 1.637695 1.686359 1.648212 2.468100 1.772703 1.515970 1.581566 1.679256 1.818689 1.595445 1.418484 1.464800 1.563049 1.677492 1.678390 1.654462 1.348927 1.357137 1.457099 1.212867 1.717892 1.272079 1.286711 1.519260 1.417153 1.204652 1.444602 1.379744 1.463534 2.488009 1.898770 1.295291 1.401508 1.116647 1.522656 1.403547 1.383108 1.906825 1.933745 1.841978 1.824664 1.607238 1.882918 1.339340 1.525026 2.156540 1.363754 1.191797 2.343459 2.123448 2.242877 2.337188 2.024857 1.713188 2.193946 2.559027 2.017941 1.947246 1.546005 1.398860 1.760574 2.686382 2.161782 1.966280 2.675843 2.568571 1.566917 1.087557 0.818283 1.628757 0.676999 1.368521 1.625406 1.666371 1.523304 1.817033 2.056844 1.371578 1.433713 1.182244 1.272760 1.965241 1.709279 1.395028 1.483304 1.478266 1.701235 1.241023 1.616747 1.354899 1.351843 1.240145 1.568187 1.760849 1.757782 0.920322 1.280272 1.313109 2.078246 1.624444 1.410545 1.533459 1.358076 1.406615 2.305510 1.261500 1.431282 1.276038 1.450612 2.051517 1.726074 1.940490 1.722667 1.772356 1.854663 1.846854 1.535295 1.482793 1.916831 1.650936 1.905604 1.813822 1.725474 1.572507 1.691729 1.463093 1.645677 2.174059 1.811410 1.878791 2.424965 2.105645 2.395606 1.851607 1.723480 2.023693 1.722103 1.756462 2.082189 2.210839 1.965036 1.656653 1.760469 1.696297 1.721506 1.787617 1.974671 2.363158 2.011073 2.055983 2.003229 2.349108 2.091282 3.047250 2.221245 2.768097 2.399398 2.462761 2.094862 3.198049 2.322273 2.157959 2.049534 2.201489 2.160700 2.448651 2.717073 2.539814 2.523700 2.593750 2.427000 2.408621 2.475752 2.636053 2.427660 2.705872 2.613502 2.699304 2.797601 2.662776 2.738506 2.759132 2.742464 2.588063 2.722356 2.796427 2.938052 2.882306 2.939209 2.946963 2.705223 2.854981 2.998941 2.886481 2.903030 2.842544 2.870238 2.628766 2.992108 2.901412 2.687557 2.702252 2.690545 2.783655 2.849432 2.705579 2.753840 2.869555 2.874095 2.867369 2.720358 2.966924 2.912187 2.875452 2.995232 2.964230 2.748610 2.845341 3.280300 3.209317 4.330545 3.121321 4.354495 2.978601 4.463121 5.160538 5.435999 5.349871 5.454829 13.868472 13.841391 13.851267 29.675962 3.754346 57.407078 57.407907 57.394794 57.393765 57.397847 57.406778 57.395470 57.405953 57.404445 57.399607 57.394689 57.394902 57.391171 57.393179 57.382625 57.383596 80.094444 80.048168 105.857601 105.853430 105.842839 105.841890 105.842460 105.840107 495.327399 1.575006104995D+03 PT20974.500S 2018-02-23T04:50:56.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Br S O O O O O O N N 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 0.157053 1.125304 -0.287292 -0.245387 -0.283947 -0.544611 -0.542639 -0.226454 -0.552316 -0.359957 0.545317 0.035059 0.421594 0.316115 -0.051157 -0.760477 -0.583314 0.113113 -0.259960 -0.231204 -0.199305 -0.203331 -0.219366 -0.533597 -0.502371 -0.533771 0.280543 0.361150 0.354305 0.280852 0.268538 0.245128 0.244131 0.242040 0.274725 0.214562 0.229289 0.227716 0.252582 0.221380 0.234184 0.242347 0.233429 0.00000 -18.75846 -18.75685 -14.08410 -14.06480 -10.03057 -9.99423 -9.99095 -9.99011 -9.98233 -9.96552 -9.95632 -9.95469 -9.95450 -9.95435 -9.93132 -9.93070 -9.92804 -9.92763 -9.92710 -9.92525 -7.84659 -5.86735 -5.86503 -5.86164 -0.99904 -0.99275 -0.98550 -0.96901 -0.94588 -0.92502 -0.86279 -0.81636 -0.80089 -0.76903 -0.74391 -0.71361 -0.70780 -0.70271 -0.69802 -0.66712 -0.64602 -0.63868 -0.62014 -0.59031 -0.56874 -0.56779 -0.55652 -0.54283 -0.51324 -0.49068 -0.48704 -0.48118 -0.47033 -0.45895 -0.44631 -0.43951 -0.43647 -0.42623 -0.42343 -0.42137 -0.41257 -0.40977 -0.40534 -0.40122 -0.39681 -0.39639 -0.38929 -0.38567 -0.37733 -0.37078 -0.36318 -0.35723 -0.34470 -0.33557 -0.32784 -0.32505 -0.32185 -0.30718 -0.30256 -0.29765 -0.28467 -0.27849 -0.26846 -0.26393 -0.25208 -0.24958 -0.24764 -0.24056 -0.23747 -0.23286 -0.22898 -0.21180 -0.21027 -0.20183 -0.13148 -0.08343 -0.07171 -0.06901 -0.05802 -0.04837 -0.02224 -0.00147 0.00281 0.00393 0.01966 0.03199 0.03847 0.04114 0.04209 0.05566 0.07976 0.08172 0.08472 0.08721 0.09066 0.10148 0.10931 0.11630 0.12095 0.12874 0.13178 0.13787 0.14402 0.14973 0.15326 0.15545 0.15625 0.15704 0.16381 0.16631 0.17928 0.18126 0.18743 0.20168 0.20682 0.20954 0.20998 0.21625 0.22216 0.23215 0.23765 0.24591 0.25008 0.25177 0.25869 0.26602 0.26821 0.27484 0.27815 0.28751 0.29206 0.29880 0.30524 0.30847 0.31535 0.31923 0.32292 0.32923 0.33548 0.34066 0.34204 0.35417 0.35880 0.36283 0.36561 0.37324 0.37890 0.38383 0.38594 0.39309 0.39575 0.39832 0.40760 0.41091 0.41186 0.41854 0.42889 0.43541 0.44029 0.44101 0.44702 0.45075 0.45462 0.45827 0.46935 0.47844 0.48112 0.50127 0.51547 0.53217 0.54342 0.54520 0.56216 0.56448 0.56999 0.58245 0.58258 0.59595 0.60379 0.61348 0.62131 0.63569 0.65076 0.65488 0.67472 0.69643 0.70084 0.70407 0.72319 0.73322 0.73676 0.74966 0.75836 0.77138 0.78255 0.79286 0.80414 0.81180 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.21518 0.79107 1.19272 1.14509 1.32324 0.35949 0.35502 0.49279 0.02718 0.01420 0.01855 0.74112 1.22724 0.97921 1.00426 1.15445 0.62773 1.79582 1.79638 1.79780 0.20952 0.20946 0.20947 0.68249 0.68760 0.70444 0.42010 0.42260 0.45878 1.13231 0.85943 0.94045 0.90873 1.03440 1.13965 1.25850 0.23907 0.35298 0.41526 1.13230 0.85941 0.94116 0.90524 1.26752 1.13040 1.03854 0.40772 0.36149 0.23657 1.13231 0.85938 0.94191 0.90723 1.15994 1.10832 1.16518 0.37539 0.29141 0.34944 1.13289 0.85890 0.98202 1.01614 1.16807 0.95089 1.12850 0.47529 0.35971 0.46385 1.13287 0.85893 0.97903 1.01765 1.03429 1.21513 1.00224 0.40277 0.51166 0.39249 1.13253 0.85916 0.97387 0.86724 1.27980 1.05643 1.03591 0.45591 0.30146 0.30573 1.16022 0.82993 0.91427 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0.13181 0.12005 0.08387 1.17443 0.81416 0.75824 0.51946 0.90386 0.82581 0.87104 -0.05044 0.20149 0.19001 1.17444 0.81417 0.75946 0.52365 0.92754 0.81839 0.85080 0.08130 0.16735 0.10183 1.17438 0.81429 0.74988 0.69348 0.89235 0.80657 0.92611 0.16476 0.12422 0.17280 1.17439 0.81431 0.75162 0.68931 0.91220 0.96909 0.74105 0.15739 0.19380 0.09341 1.17436 0.81429 0.74940 0.69438 0.97705 0.83544 0.81965 0.21462 0.13435 0.11958 0.50447 0.19311 0.48429 0.20217 0.47774 0.23140 0.50715 0.20775 0.50733 0.21364 0.51419 0.24604 0.51437 0.24654 0.51471 0.24954 0.50777 0.21691 0.51217 0.27319 0.51377 0.25126 0.51329 0.24927 0.51098 0.23185 0.51261 0.27403 0.51084 0.25234 0.51270 0.24252 0.51065 0.25165 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Br S O O O O O O N N 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 0.065465 0.871538 -0.280778 -0.280349 -0.290508 -0.536252 -0.547047 -0.268035 -0.314007 -0.348885 0.493499 0.077966 0.426209 0.315319 -0.076962 -0.660641 -0.539067 0.208700 -0.242709 -0.232458 -0.203252 -0.208060 -0.218928 -0.518828 -0.496554 -0.533121 0.302420 0.313543 0.290855 0.285099 0.279029 0.239770 0.239085 0.235748 0.275315 0.214639 0.234967 0.237446 0.257169 0.213357 0.236823 0.244784 0.237697 0.00000 -1.38373295e+00 -6.81581747e-01 -1.15198669e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5171 -1.7324 -2.9281 4.8933 -120.9338 -173.1275 -159.9414 -29.1711 -1.0403 8.4125 30.4005 -21.7933 -8.6072 -29.1711 -1.0403 8.4125 66.0109 287.3498 -237.4705 -35.1438 88.6196 -133.2803 -58.6589 78.1210 -93.7260 -24.8596 -12741.1492 -2508.4201 -2138.0028 -595.6456 163.1596 -46.6606 -415.1992 -51.9341 -410.0938 -2955.5879 -2641.3473 -721.8529 146.9430 -155.0154 -30.7613 0 -1590.4149967 5.429E-9 1.299E-5 22.6020148,-16.202779,-6.3992358,-21.6879883,-0.7734498,6.2545187 C01 [X(C16H17Br1N2O6S1)] -1.3837329 -0.6815817 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-0.000008281 0.000001656 -0.000007879 -0.000006814 0.000012836 -0.000004072 0.000017824 0.000007485 0.000003282 -0.000002203 0.000004763 0.000002058 0.000003294 -0.000002202 -0.000006072 -0.000000280 0.000002962 -0.000000960 -0.000000944 -0.000002612 0.000003468 0.000000741 -0.000001537 0.000002639 0.000001084 -0.000001538 0.000000741 -0.000000294 -0.000000524 0.000001621 0.000000987 -0.000006349 -0.000000366 0.000001670 -0.000004063 0.000003493 -0.000001312 -0.000005659 0.000003403 0.000000387 -0.000001354 0.000001107 -0.000002705 0.000003722 -0.000005192 -0.000001325 0.000002121 -0.000003722 -0.000001525 0.000002618 -0.000003638 428.1499999999998 AuxInfo=1/0/N:26,24,25,17,11,14,16,12,13,18,1,9,10,8,5,3,4;23,21,22,19,20,15,6,7,2/E:;(2,3)(4,5)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,14.1;1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.1,9.3/rA:43BrS3OOOO1O1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;s2;s2;;;s9;;s3;s4s12;s5s12;s2;s1s11s13;s11s14;s8s10s11;s15;s15;s19;s20;s21s22;s3;s4;s5;s17;s9;s10;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000257462 EM64L-G09RevD.01 23-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C16H17BrN2O6S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 428.1499999999998 0 1 AuxInfo=1/0/N:26,24,25,17,11,14,16,12,13,18,1,9,10,8,5,3,4;23,21,22,19,20,15,6,7,2/E:;(2,3)(4,5)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,14.1;1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.1,9.3/rA:43BrS3OOOO1O1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;s2;s2;;;s9;;s3;s4s12;s5s12;s2;s1s11s13;s11s14;s8s10s11;s15;s15;s19;s20;s21s22;s3;s4;s5;s17;s9;s10;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8097.inp" -scrdir="/scratch/" chk=000257462-Freq.chk nprocshared=4 mem=3GB #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 000257462 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 79 32 16 16 16 16 16 16 14 14 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 78.9183361 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000139 0.000041 0.166849 0.026268 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.507934e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2402.8541520805 303 699 303 99 99 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 428.1499999999998 AuxInfo=1/0/N:26,24,25,17,11,14,16,12,13,18,1,9,10,8,5,3,4;23,21,22,19,20,15,6,7,2/E:;(2,3)(4,5)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,14.1;1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.1,9.3/rA:43BrS3OOOO1O1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;s2;s2;;;s9;;s3;s4s12;s5s12;s2;s1s11s13;s11s14;s8s10s11;s15;s15;s19;s20;s21s22;s3;s4;s5;s17;s9;s10;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.256612 0.000000 5.248797 8.674798 0.000000 2.906110 7.487513 2.825836 0.000000 6.188122 7.903630 2.824331 4.877553 0.000000 6.791976 1.641242 9.690084 8.844403 8.498703 0.000000 4.395354 1.647491 7.427843 6.265522 6.912307 2.881076 0.000000 4.809042 3.684107 6.418072 6.134007 4.990319 4.156384 3.663725 0.000000 4.330406 2.248083 8.025881 6.748299 7.330046 3.305936 3.006464 2.737547 0.000000 3.155257 2.885938 6.695740 5.404570 6.216201 4.138759 2.862010 2.297014 1.364748 0.000000 3.014404 4.706886 4.265772 3.714221 3.773235 5.742366 3.890972 2.429195 3.800327 2.533627 0.000000 4.226286 7.321078 1.395312 2.478465 2.400770 8.335024 6.140353 5.055771 6.648148 5.330683 2.876276 0.000000 2.863260 6.663617 2.407744 1.389966 3.709215 7.886309 5.485245 4.903331 5.915051 4.554929 2.480170 1.427209 0.000000 4.794032 6.839790 2.490861 3.756257 1.399698 7.628112 5.812568 4.130174 6.186977 4.987427 2.473473 1.428793 2.459115 0.000000 5.790010 1.890359 9.943879 8.323734 9.538460 2.838966 2.834631 5.416962 3.277705 4.035680 6.122327 8.637345 7.758006 8.374464 0.000000 1.969667 5.371161 3.717126 2.396463 4.227703 6.642113 4.353269 3.773055 4.497280 3.135466 1.420615 2.470710 1.425636 2.830020 6.470028 0.000000 4.305814 5.599132 3.747938 4.205034 2.470158 6.350728 4.759929 2.733424 4.868433 3.751038 1.422850 2.449821 2.817825 1.400167 7.202311 2.431222 0.000000 3.539153 3.554506 5.754443 5.043258 4.894726 4.495928 3.209243 1.270425 2.440757 1.418581 1.500117 4.363608 3.920335 3.759807 5.075728 2.647568 2.429944 0.000000 7.086933 2.834055 11.268882 9.685726 10.708735 3.100802 4.089530 6.297397 4.080518 5.101522 7.325402 9.939492 9.092406 9.590596 1.404492 7.770208 8.356060 6.144309 0.000000 5.243606 2.839351 9.687348 7.782155 9.682192 4.083688 3.083951 6.046582 3.914566 4.316590 6.208645 8.464049 7.435258 8.434119 1.404744 6.243718 7.402085 5.428541 2.478292 0.000000 7.818241 4.150306 12.293106 10.496019 11.936952 4.489895 5.215300 7.615061 5.239241 6.205387 8.463621 10.999035 10.047531 10.767162 2.412048 8.752196 9.574861 7.355026 1.414518 2.844232 0.000000 6.212414 4.153819 10.874745 8.786424 11.033390 5.211353 4.477157 7.410907 5.112583 5.584020 7.526591 9.698316 8.590661 9.760337 2.412218 7.442707 8.762071 6.773937 2.844456 1.414325 2.457219 0.000000 7.435200 4.668221 12.112584 10.091585 12.080726 5.373454 5.369648 8.095269 5.667787 6.404822 8.547814 10.888657 9.822410 10.840132 2.777876 8.606142 9.750946 7.621793 2.452624 2.452460 1.415009 1.415144 0.000000 6.455403 9.365147 1.483526 4.054143 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4.094325 3.314379 5.471237 9.448203 4.292974 6.079926 6.902480 10.836112 8.667610 11.481658 9.481369 10.866420 4.697660 1.100886 7.802248 7.164998 9.012504 6.433056 11.482266 7.596726 12.569519 9.149843 11.562306 5.720550 4.498833 4.802594 0.000000 5.013787 9.346401 2.380194 2.130901 5.147426 10.611868 7.988433 7.821581 8.770154 7.417141 5.417531 3.093859 2.952277 4.505915 10.239754 4.305815 5.456847 6.867334 11.625178 9.662157 12.436603 10.641364 11.987839 3.128721 1.100045 6.609421 6.511083 9.194503 6.935300 12.137321 8.606335 13.513839 10.451813 12.778014 4.166462 3.215394 3.087064 1.814070 0.000000 4.415466 8.156677 2.950037 2.137866 5.145650 9.407194 6.668497 7.179053 7.964744 6.675892 4.861384 3.079613 2.697046 4.325193 8.985716 3.786953 5.041320 6.203162 10.387586 8.368930 11.178605 9.349809 10.711071 3.416883 1.106207 6.513528 6.067662 8.438960 6.182275 10.932602 7.289611 12.265189 9.161340 11.505329 4.390110 2.941822 3.780700 1.806584 1.809465 0.000000 7.094776 7.260918 4.844039 6.483905 2.135121 7.454861 6.489876 4.368510 6.995208 6.177735 4.218165 4.131677 5.163164 2.784660 9.068802 5.188350 2.856467 4.775294 10.080033 9.486876 11.409934 10.893836 11.774216 4.729787 7.022435 1.105873 2.338893 6.550157 6.741171 9.935673 8.851908 12.248920 11.386219 12.849605 3.949553 4.896767 5.707912 8.074660 7.042475 6.661348 0.000000 8.062676 8.947755 4.704043 6.924424 2.050569 9.206961 8.149282 5.811172 8.451114 7.537522 5.350205 4.449866 5.737370 3.325956 10.729975 6.095875 3.930490 6.127741 11.769394 11.080309 13.086119 12.475278 13.405293 4.405545 7.324115 1.099443 3.648803 8.019123 8.023916 11.642132 10.388852 13.939235 12.909227 14.470981 3.400523 4.891594 5.148989 8.417578 7.068487 7.097417 1.806369 0.000000 6.998353 7.786026 4.746371 6.382219 2.131818 8.097376 7.199171 4.342798 6.983692 6.126177 4.157553 4.075901 5.088008 2.758090 9.562868 5.107558 2.831275 4.732218 10.549677 9.984140 11.868964 11.373618 12.238988 4.994701 7.128892 1.105777 2.358199 6.506151 6.691084 10.397233 9.367731 12.693856 11.863893 13.305918 4.233907 5.502286 5.839566 8.163730 7.027968 7.046627 1.809927 1.806139 0.000000 C16H17BrN2O6S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 428.1499999999998 AuxInfo=1/0/N:26,24,25,17,11,14,16,12,13,18,1,9,10,8,5,3,4;23,21,22,19,20,15,6,7,2/E:;(2,3)(4,5)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2,14.1;1.3,2.3,3.3,4.3,5.3,6.3,7.1,8.1,9.3/rA:43BrS3OOOO1O1O1N2NC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;s2;s2;;;s9;;s3;s4s12;s5s12;s2;s1s11s13;s11s14;s8s10s11;s15;s15;s19;s20;s21s22;s3;s4;s5;s17;s9;s10;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2845294 0.0802697 0.0678758 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= 18721 NPrTT= 94542 LenC2= 14543 LenP2D= 43775. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 303 RedAO= T EigKep= 2.40D-04 NBF= 303 NBsUse= 303 1.00D-06 EigRej= -1.00D+00 NBFU= 303 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= 283 283 283 284 285 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1589.71799648230 -1589.82359672667 -0.105600244367 -1589.59197990188 0.231616824793 -1588.45784039614 1.134139505737 -1589.64281322342 -1.184972827279 -1590.25934027793 -0.616527054514 -1590.05604407735 0.203296200579 -1590.35276091425 -0.296716836896 -1590.40817647904 -0.055415564793 -1590.41211550034 -0.003939021299 -1590.41471308333 -0.002597582984 -1590.41501828260 -0.000305199272 -1590.41503774139 -0.000019458788 -1590.41504651316 -0.000008771773 -1590.41504860717 -0.000002094015 -1590.41504908472 -0.000000477542 -1590.41504913663 -0.000000051919 -1590.41504913918 -0.000000002543 -1590.41504913968 -0.000000000503 -1590.41504913966 0.000000000019 -1590.41504913984 -0.000000000182 -1590.41504914 21 1.575005920785e+03 -8.533584240724e+03 2.965309118719e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 298195 IEndB= 298195 NGot= 402653184 MDV= 402463742 LenX= 402463742 LenY= 402371492 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. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652447 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 132 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 2.02D-14 1.00D-09 XBig12= 1.53D+03 2.89D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 2.02D-14 1.00D-09 XBig12= 7.35D+02 4.82D+00. 129 vectors produced by pass 2 Test12= 2.02D-14 1.00D-09 XBig12= 4.44D+00 3.60D-01. 129 vectors produced by pass 3 Test12= 2.02D-14 1.00D-09 XBig12= 2.51D-03 4.60D-03. 107 vectors produced by pass 4 Test12= 2.02D-14 1.00D-09 XBig12= 4.61D-07 5.97D-05. 21 vectors produced by pass 5 Test12= 2.02D-14 1.00D-09 XBig12= 6.98D-11 5.76D-07. 3 vectors produced by pass 6 Test12= 2.02D-14 1.00D-09 XBig12= 9.48D-15 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 647 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 303.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 464.122 9.286 290.044 10.348 -10.713 156.151 830.988 -61.954 659.935 -16.991 -5.022 398.549 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7293.600S 2018-02-23T05:21:30.000+01:00 -88.25320 -18.81595 -18.80761 -18.80289 -18.76452 -18.75845 -18.75684 -14.08410 -14.06480 -10.03057 -9.99424 -9.99096 -9.99012 -9.98234 -9.96552 -9.95631 -9.95468 -9.95450 -9.95436 -9.93132 -9.93069 -9.92804 -9.92763 -9.92710 -9.92527 -7.84660 -5.86735 -5.86503 -5.86164 -0.99905 -0.99275 -0.98550 -0.96901 -0.94588 -0.92502 -0.86278 -0.81637 -0.80089 -0.76903 -0.74391 -0.71361 -0.70779 -0.70271 -0.69802 -0.66712 -0.64602 -0.63869 -0.62014 -0.59031 -0.56874 -0.56779 -0.55652 -0.54283 -0.51325 -0.49069 -0.48705 -0.48118 -0.47033 -0.45895 -0.44631 -0.43951 -0.43647 -0.42623 -0.42344 -0.42137 -0.41257 -0.40977 -0.40534 -0.40122 -0.39681 -0.39638 -0.38929 -0.38567 -0.37732 -0.37078 -0.36318 -0.35724 -0.34470 -0.33557 -0.32784 -0.32505 -0.32185 -0.30718 -0.30256 -0.29765 -0.28468 -0.27850 -0.26847 -0.26394 -0.25209 -0.24958 -0.24764 -0.24056 -0.23747 -0.23285 -0.22898 -0.21180 -0.21028 -0.20183 -0.13148 -0.08343 -0.07170 -0.06901 -0.05801 -0.04838 -0.02223 -0.00147 0.00282 0.00391 0.01968 0.03199 0.03847 0.04107 0.04207 0.05562 0.07976 0.08172 0.08471 0.08720 0.09065 0.10147 0.10931 0.11630 0.12096 0.12874 0.13178 0.13787 0.14401 0.14973 0.15325 0.15546 0.15626 0.15705 0.16381 0.16631 0.17927 0.18124 0.18742 0.20168 0.20686 0.20954 0.20999 0.21624 0.22215 0.23212 0.23762 0.24592 0.25009 0.25177 0.25870 0.26608 0.26816 0.27481 0.27815 0.28749 0.29207 0.29880 0.30522 0.30848 0.31536 0.31923 0.32294 0.32925 0.33548 0.34067 0.34205 0.35418 0.35879 0.36282 0.36565 0.37325 0.37887 0.38385 0.38591 0.39308 0.39575 0.39831 0.40757 0.41091 0.41184 0.41850 0.42891 0.43544 0.44028 0.44100 0.44703 0.45076 0.45461 0.45831 0.46935 0.47844 0.48112 0.50125 0.51547 0.53211 0.54342 0.54518 0.56216 0.56448 0.56999 0.58245 0.58257 0.59598 0.60379 0.61346 0.62130 0.63567 0.65074 0.65484 0.67471 0.69643 0.70083 0.70406 0.72319 0.73323 0.73678 0.74965 0.75835 0.77139 0.78254 0.79283 0.80412 0.81179 0.81389 0.82017 0.83348 0.84756 0.85423 0.88044 0.88514 0.88678 0.89674 0.90401 0.92869 0.93507 0.94315 0.96551 0.97306 0.98020 0.99520 1.00117 1.02007 1.03006 1.03733 1.04059 1.04903 1.06243 1.07269 1.07590 1.09884 1.10707 1.11736 1.11923 1.13570 1.14817 1.15402 1.15895 1.17285 1.20616 1.22726 1.23316 1.24503 1.27554 1.30408 1.37539 1.40478 1.42939 1.45881 1.58889 1.70729 1.72162 1.74392 1.80322 5.09760 5.11130 5.18173 7.36880 8.64841 22.23751 22.26125 22.49075 22.50341 22.50589 22.51200 22.51665 22.53571 22.55422 22.59769 22.61777 22.65267 22.66920 22.68978 22.75412 22.78207 31.39003 31.48581 41.41655 41.44307 41.52548 41.53243 41.54465 41.56265 191.60992 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Br S O O O O O O N N 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 0.065519 0.871312 -0.280809 -0.280343 -0.290561 -0.536239 -0.547012 -0.267995 -0.314056 -0.348791 0.493434 0.077920 0.426302 0.315473 -0.076802 -0.660777 -0.539112 0.208624 -0.242668 -0.232455 -0.203279 -0.208041 -0.218886 -0.518793 -0.496536 -0.533100 0.302456 0.313575 0.290838 0.285032 0.279029 0.239773 0.239078 0.235724 0.275282 0.214626 0.234972 0.237439 0.257174 0.213369 0.236824 0.244783 0.237696 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 24 25 26 Br S O O O O O O N N C C C C C C C C C C C C C C C C 0.065519 0.871312 -0.280809 -0.280343 -0.290561 -0.536239 -0.547012 -0.267995 -0.000481 -0.057953 0.493434 0.077920 0.426302 0.315473 -0.076802 -0.660777 -0.236656 0.208624 0.042364 0.046574 0.036495 0.031037 0.016838 0.206087 0.211446 0.186203 0.00000 1.39446426e+00 -1.25265823e+00 4.38595468e-01 4.64122396e+02 9.28615992e+00 2.90044209e+02 1.03479821e+01 -1.07134329e+01 1.56151468e+02 -4.0148 -2.9065 -0.0010 -0.0008 0.0012 3.7182 8.4251 11.6082 17.0181 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.3950 11.1878 16.9591 31.8842 40.9672 45.8320 49.1725 64.3835 69.6868 73.6553 92.8595 108.2253 130.6011 141.6126 152.1346 155.6137 161.8825 172.3489 180.7386 189.9869 214.4069 232.1038 233.3541 243.1205 247.8339 268.6497 308.3180 313.2422 320.8414 334.9848 355.6483 367.9709 382.0098 400.5443 404.6357 412.3950 442.8962 466.4191 488.8006 501.3886 572.3119 593.4198 602.7897 626.7886 653.6736 688.1434 692.4135 709.0513 726.0843 743.2984 757.2666 776.9373 781.8076 797.8069 849.8380 866.3955 893.8646 904.7707 905.0783 932.1858 954.0094 975.4621 979.1494 982.8748 1002.7803 1003.7408 1008.5649 1045.9396 1074.2523 1074.8621 1103.7098 1109.5151 1112.2435 1113.3856 1143.3682 1152.6047 1157.4042 1165.0733 1171.4287 1174.6403 1180.0776 1226.7876 1299.2113 1300.8857 1357.0643 1360.5804 1380.9890 1383.5044 1415.0407 1432.4734 1434.5317 1441.9477 1447.6647 1450.5453 1452.9720 1461.1714 1468.4217 1471.0703 1474.9518 1477.0371 1481.2201 1542.6339 1577.0679 1577.9098 1591.6857 1601.8462 2976.5475 2983.0117 2985.4669 3071.5992 3098.4060 3099.1886 3132.1897 3133.8891 3134.9092 3140.5771 3145.3758 3154.7546 3163.4267 3170.1560 3173.0653 3187.3472 3425.7633 7.8859 6.3009 5.3551 3.9658 2.9717 5.8169 6.3401 2.9573 7.2128 1.5697 3.7427 7.4918 1.9503 3.4872 2.1701 6.4720 4.9615 4.2175 7.3709 4.0394 3.9099 7.6089 5.2912 7.8525 1.6719 3.4006 5.4928 5.3773 6.2353 5.5705 6.2311 10.3857 6.4563 6.7292 2.8751 7.3080 5.9043 6.0071 6.7719 4.4869 5.0660 8.1480 6.4746 7.8274 6.6030 7.2066 2.3751 4.2180 3.1912 1.8524 1.4420 10.3917 5.9609 5.2911 1.2457 7.4991 5.4316 3.2888 2.5980 1.3541 9.8584 4.1315 4.6712 1.4138 1.3758 1.6497 3.6676 2.1071 1.5399 4.7957 1.2499 1.3025 2.7954 1.3639 1.5781 1.5682 1.6859 3.1166 1.0593 1.2327 2.3245 1.8943 1.3112 6.2094 2.2593 2.1457 8.8401 8.6844 1.4702 1.2743 2.2339 1.1895 1.4336 2.0460 1.0684 1.4366 1.0485 1.0735 1.4384 1.3219 1.0583 6.1540 4.4117 5.7153 4.7779 6.9194 1.0319 1.0349 1.0336 1.1049 1.0971 1.0979 1.1057 1.1013 1.0855 1.1056 1.0884 1.0926 1.0967 1.0899 1.1015 1.0719 1.0821 0.0003 0.0005 0.0009 0.0024 0.0029 0.0072 0.0090 0.0072 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