Gaussian 09 GINC-KIMIK2019 CBGUSER 000216292 EM64L-G09RevD.01 22-Nov-2017 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 323.6651999999998 0 1 AuxInfo=1/0/N:21,22,17,18,19,20,12,13,15,16,7,11,24,23,14,10,8,9,5,6,1,4,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,20.3/rA:47ClOOOC3C3CC3C3CCC3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s5;s5;s6;s2;s1s7;s8;s8;s3s10;s9;s9;s12;s13;s15;s16;s17s18;s19s20;s3;s4s23;s7;s7;s10;s10;s11;s11;s12;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s24;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29271.inp" -scrdir="/scratch/" chk=000216292.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 000216292 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 35 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 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 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R45 R46 R47 R48 1 2 2 3 3 4 4 5 5 5 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 23 23 24 24 11 6 10 14 23 24 47 6 7 8 9 11 25 26 12 13 15 16 14 27 28 29 30 17 31 18 32 33 34 19 35 20 36 21 37 21 38 22 39 22 40 41 42 24 43 44 45 46 1.7991 1.3876 1.4609 1.4349 1.4554 1.434 0.9809 1.3506 1.5031 1.4798 1.4801 1.5234 1.1126 1.1133 1.4041 1.404 1.4029 1.4022 1.5304 1.1025 1.103 1.1076 1.1049 1.3968 1.0898 1.3974 1.0876 1.107 1.106 1.3971 1.089 1.3978 1.0917 1.399 1.0889 1.3985 1.0889 1.3993 1.0889 1.3985 1.0893 1.0882 1.0891 1.5273 1.1037 1.1093 1.1063 1.1072 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 6 14 24 6 6 7 2 2 5 5 5 5 11 11 25 5 5 12 6 6 15 2 2 2 14 14 27 1 1 1 7 7 29 8 8 17 8 8 18 3 3 3 10 10 33 9 9 19 9 9 20 12 12 21 13 13 21 15 15 22 16 16 22 17 17 18 19 19 20 3 3 3 24 24 43 4 4 4 23 23 45 2 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 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 23 23 23 24 24 24 24 24 24 10 23 47 7 8 8 5 9 9 11 25 26 25 26 26 12 13 13 15 16 16 14 27 28 27 28 28 7 29 30 29 30 30 17 31 31 18 32 32 10 33 34 33 34 34 19 35 35 20 36 36 21 37 37 21 38 38 22 39 39 22 40 40 18 41 41 20 42 42 24 43 44 43 44 44 23 45 46 45 46 46 117.2138 114.1697 109.7789 122.2216 121.6629 116.1034 115.8001 117.7468 126.4078 111.888 110.9726 109.2162 109.9443 109.1003 105.5022 120.2937 119.8512 119.8551 120.1801 119.6232 120.1961 103.152 108.955 108.875 112.7924 111.9775 110.7294 109.6558 106.9769 106.9623 112.1228 111.9013 108.9738 119.9035 119.5804 120.513 119.8926 119.9359 120.1708 110.9692 102.1591 110.6207 111.3858 111.2497 110.1229 119.7516 120.0388 120.2091 119.7336 119.7735 120.488 120.2209 119.8473 119.9317 120.2178 119.9059 119.8762 120.1089 119.9185 119.9725 120.13 119.8121 120.0572 119.9097 120.0638 120.0263 120.0785 119.9465 119.9747 104.6328 107.4787 110.3713 112.1836 112.2496 109.7133 111.2995 109.1287 102.9058 111.2088 111.6567 110.3302 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 10 10 6 6 6 23 23 23 14 14 14 47 47 47 7 7 8 8 6 6 6 8 8 8 6 6 7 7 2 2 5 5 5 5 5 25 25 25 26 26 26 5 5 13 13 5 5 12 12 6 6 16 16 6 6 15 15 2 2 2 27 27 27 28 28 28 8 8 31 31 8 8 32 32 9 9 35 35 9 9 36 36 12 12 37 37 13 13 38 38 15 15 39 39 16 16 40 40 3 3 3 43 43 43 44 44 44 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 23 23 23 23 23 6 6 10 10 10 14 14 14 23 23 23 24 24 24 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 5 9 14 27 28 10 33 34 24 43 44 23 45 46 2 9 2 9 11 25 26 11 25 26 12 13 12 13 15 16 15 16 1 29 30 1 29 30 1 29 30 17 31 17 31 18 32 18 32 19 35 19 35 20 36 20 36 3 33 34 3 33 34 3 33 34 21 37 21 37 21 38 21 38 22 39 22 39 22 40 22 40 18 41 18 41 17 41 17 41 20 42 20 42 19 42 19 42 4 45 46 4 45 46 4 45 46 -148.947 33.3438 175.6281 -64.313 56.5467 77.7572 -163.4238 -46.2239 -156.5012 84.0703 -35.5443 59.902 -63.2052 179.6179 -172.3547 5.1261 6.3379 -176.1814 111.3069 -11.9014 -127.7969 -67.4538 169.3378 53.4423 -75.2105 104.7852 103.5578 -76.4465 -97.0398 83.2381 85.523 -94.1991 -69.4791 49.1995 171.9994 54.3088 172.9874 -64.2127 169.5576 -71.7638 51.0361 179.8701 0.5109 -0.1256 -179.4848 -179.7535 -0.0557 0.2422 179.94 179.8558 -0.3985 -0.4238 179.3219 -179.9191 0.8845 0.3589 -178.8375 -88.6959 158.2046 34.9258 153.9159 40.8164 -82.4624 28.2116 -84.8879 151.8333 -0.0547 -179.9293 179.2985 -0.5761 -0.1792 179.8643 -179.8763 0.1672 0.1729 -179.969 -179.5724 0.2857 -0.0431 -179.7529 179.1475 -0.5623 0.1184 -179.7199 179.9929 0.1545 -0.001 179.8375 179.9555 -0.206 0.1418 179.9277 -179.7163 0.0696 -0.2071 -179.9929 179.502 -0.2838 -91.0252 30.883 154.5978 25.1869 147.0951 -89.19 149.2703 -88.8215 34.8933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 282 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 47 47 47 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= 18915 NPrTT= 94967 LenC2= 16578 LenP2D= 51345. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 9.06D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00144 0.00329 0.00403 0.00480 0.00556 0.00761 0.00789 0.00992 0.01189 0.01291 0.01532 0.01688 0.01787 0.01956 0.02055 0.02078 0.02079 0.02088 0.02095 0.02103 0.02105 0.02105 0.02107 0.02109 0.02112 0.02114 0.02116 0.02117 0.02121 0.02143 0.02451 0.03502 0.04222 0.04819 0.05023 0.05185 0.05555 0.05658 0.05762 0.05800 0.05872 0.05929 0.06205 0.06739 0.09426 0.10902 0.11200 0.11776 0.11904 0.12953 0.13402 0.13548 0.13879 0.13973 0.15838 0.15879 0.15985 0.15994 0.15999 0.16000 0.16000 0.16000 0.16002 0.16004 0.16012 0.16063 0.16172 0.20231 0.21779 0.21998 0.22000 0.22001 0.22033 0.22107 0.22440 0.22571 0.22790 0.23207 0.23506 0.24210 0.24322 0.24838 0.24959 0.25186 0.26606 0.27474 0.30214 0.30503 0.30821 0.31340 0.32265 0.32306 0.32719 0.32801 0.32875 0.32906 0.32984 0.33062 0.33138 0.33200 0.33346 0.33528 0.33628 0.34616 0.34652 0.34805 0.34901 0.34922 0.34931 0.34938 0.34942 0.34996 0.35006 0.35089 0.35098 0.37463 0.39330 0.40657 0.41456 0.41612 0.41632 0.41665 0.42361 0.45170 0.45386 0.45420 0.45739 0.45859 0.45882 0.46064 0.46801 0.48501 0.50847 0.52093 0.58650 RFO step: Lambda=-2.88809466D-08. 1 2 0.00091869 0.00000036 0.00000023 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 3.58391 2.69080 2.80872 2.76390 2.79717 2.77245 1.87701 2.59502 2.88410 2.82824 2.82998 2.90330 2.08214 2.10115 2.68788 2.69049 2.68231 2.68535 2.89058 2.09348 2.09311 2.07848 2.07996 2.66815 2.06588 2.66897 2.07274 2.08767 2.10060 2.67050 2.07189 2.66722 2.07034 2.67321 2.07130 2.67282 2.07116 2.67187 2.07062 2.67479 2.07049 2.07066 2.07053 2.88580 2.09693 2.08987 2.09890 2.08417 2.03880 2.00363 1.84838 2.10766 2.14754 2.02464 2.06942 2.01947 2.19262 1.97972 1.94002 1.92203 1.90502 1.84783 1.86352 2.12338 2.09828 2.06052 2.11820 2.09033 2.07408 1.88571 1.91446 1.91911 1.91949 1.92347 1.90162 1.93858 1.83167 1.82993 1.96598 1.95335 1.93585 2.10987 2.07715 2.09616 2.11364 2.08842 2.08081 1.99737 1.82191 1.93502 1.89826 1.90570 1.90198 2.10554 2.08121 2.09637 2.10400 2.07973 2.09923 2.10206 2.08803 2.09308 2.09739 2.09042 2.09538 2.09631 2.09114 2.09572 2.09796 2.09049 2.09469 2.08275 2.10091 2.09952 2.08842 2.09725 2.09751 1.84006 1.90829 1.93636 1.93413 1.95084 1.89387 1.94018 1.93257 1.85515 1.91228 1.92099 1.90170 -2.48203 0.71801 3.08294 -1.10790 0.98302 1.28647 -2.92375 -0.87827 2.88844 0.80835 -1.27981 0.84559 -1.28436 2.93588 -2.99339 0.08340 0.05677 3.13356 2.04489 -0.10952 -2.17111 -1.01144 3.11734 1.05574 -0.84367 2.34714 2.21051 -0.88187 -2.07496 1.02967 1.12979 -2.04877 -1.14160 0.90743 3.10285 1.03187 3.08090 -1.00687 3.03205 -1.20210 0.99331 -3.10331 0.03620 -0.00991 3.12960 3.11335 -0.05563 0.01923 3.13343 3.11580 -0.01468 0.01084 -3.11965 -3.11604 0.04800 -0.01048 -3.12962 -1.45215 2.80170 0.72816 2.74184 0.71251 -1.36103 0.64503 -1.38431 2.82533 -0.00267 3.13313 3.14103 -0.00636 -0.01598 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0.00004 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 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 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00002 0.00001 0.00000 -0.00003 -0.00002 -0.00001 0.00010 -0.00004 0.00009 0.00021 0.00019 0.00012 0.00011 -0.00017 -0.00024 -0.00024 -0.00005 -0.00008 -0.00008 -0.00007 -0.00004 0.00004 0.00030 0.00017 0.00006 -0.00007 -0.00018 -0.00013 -0.00021 0.00006 0.00011 0.00002 -0.00038 -0.00041 -0.00061 -0.00064 -0.00061 -0.00062 -0.00048 -0.00049 0.00010 0.00015 0.00009 0.00008 0.00013 0.00007 0.00013 0.00018 0.00013 0.00002 -0.00001 0.00005 0.00002 -0.00003 0.00002 -0.00006 -0.00001 -0.00001 0.00003 0.00000 0.00004 0.00001 0.00001 0.00000 0.00000 -0.00019 -0.00016 -0.00013 -0.00016 -0.00013 -0.00010 -0.00015 -0.00012 -0.00008 -0.00001 0.00001 0.00002 0.00004 0.00003 0.00002 -0.00002 -0.00002 0.00000 -0.00001 -0.00004 -0.00005 0.00000 -0.00001 0.00000 -0.00001 -0.00003 0.00002 -0.00005 0.00000 0.00002 -0.00003 0.00002 -0.00003 0.00000 0.00002 0.00001 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00034 0.00030 0.00031 0.00036 0.00032 0.00032 0.00037 0.00033 0.00034 -0.00043 -0.00007 -0.00004 0.00004 -0.00007 -0.00003 -0.00001 -0.00003 -0.00004 0.00005 -0.00002 0.00009 0.00000 -0.00001 -0.00003 -0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00002 0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00001 0.00004 0.00000 0.00002 0.00009 -0.00005 0.00002 0.00014 -0.00016 0.00000 -0.00007 0.00013 -0.00006 -0.00006 -0.00002 0.00001 -0.00001 0.00000 0.00010 -0.00002 -0.00003 0.00005 -0.00008 0.00009 -0.00001 -0.00004 0.00004 0.00000 -0.00004 0.00007 -0.00003 0.00005 0.00016 0.00015 -0.00012 -0.00009 -0.00011 -0.00002 -0.00002 0.00004 -0.00003 -0.00001 0.00005 0.00006 -0.00002 -0.00001 -0.00002 -0.00007 0.00006 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00007 0.00005 0.00001 0.00006 -0.00011 -0.00008 0.00002 -0.00002 0.00003 0.00007 -0.00006 -0.00004 -0.00006 -0.00005 0.00040 0.00036 0.00034 -0.00068 -0.00069 -0.00063 -0.00019 -0.00033 -0.00027 -0.00014 -0.00023 -0.00018 0.00028 0.00029 0.00010 0.00010 -0.00024 -0.00016 -0.00028 -0.00006 0.00002 -0.00010 -0.00093 -0.00099 -0.00110 -0.00116 -0.00064 -0.00061 -0.00063 -0.00060 0.00008 0.00024 -0.00008 0.00000 0.00016 -0.00016 0.00011 0.00027 -0.00005 -0.00004 -0.00006 0.00001 -0.00001 0.00004 0.00009 -0.00001 0.00004 0.00000 0.00002 -0.00004 -0.00001 0.00001 0.00001 0.00004 0.00004 -0.00016 -0.00016 -0.00017 -0.00016 -0.00016 -0.00018 -0.00014 -0.00014 -0.00016 -0.00001 0.00002 0.00002 0.00004 0.00001 0.00000 -0.00004 -0.00005 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00001 -0.00003 0.00000 -0.00002 0.00002 0.00001 0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00035 0.00039 0.00034 0.00049 0.00052 0.00048 0.00036 0.00039 0.00035 3.58348 2.69073 2.80869 2.76393 2.79710 2.77242 1.87701 2.59499 2.88406 2.82829 2.82997 2.90339 2.08214 2.10114 2.68784 2.69046 2.68232 2.68534 2.89058 2.09348 2.09313 2.07849 2.07998 2.66814 2.06589 2.66899 2.07274 2.08766 2.10060 2.67049 2.07189 2.66721 2.07035 2.67322 2.07130 2.67282 2.07116 2.67187 2.07062 2.67480 2.07049 2.07066 2.07053 2.88574 2.09692 2.08991 2.09890 2.08420 2.03889 2.00358 1.84840 2.10780 2.14738 2.02464 2.06935 2.01961 2.19256 1.97966 1.94000 1.92204 1.90501 1.84782 1.86362 2.12335 2.09825 2.06057 2.11811 2.09043 2.07407 1.88566 1.91451 1.91911 1.91945 1.92354 1.90159 1.93863 1.83183 1.83008 1.96585 1.95325 1.93574 2.10985 2.07713 2.09621 2.11361 2.08841 2.08085 1.99743 1.82189 1.93501 1.89824 1.90563 1.90204 2.10555 2.08120 2.09638 2.10401 2.07973 2.09922 2.10204 2.08806 2.09307 2.09738 2.09043 2.09538 2.09631 2.09113 2.09573 2.09796 2.09049 2.09469 2.08277 2.10089 2.09952 2.08842 2.09726 2.09751 1.84013 1.90834 1.93637 1.93420 1.95072 1.89379 1.94021 1.93255 1.85517 1.91235 1.92093 1.90166 -2.48209 0.71796 3.08334 -1.10754 0.98337 1.28579 -2.92444 -0.87890 2.88825 0.80802 -1.28008 0.84545 -1.28459 2.93569 -2.99311 0.08369 0.05687 3.13366 2.04466 -0.10968 -2.17139 -1.01149 3.11735 1.05565 -0.84460 2.34615 2.20941 -0.88302 -2.07560 1.02906 1.12915 -2.04937 -1.14152 0.90767 3.10277 1.03187 3.08106 -1.00703 3.03216 -1.20184 0.99326 -3.10335 0.03614 -0.00990 3.12959 3.11339 -0.05554 0.01921 3.13347 3.11580 -0.01466 0.01080 -3.11966 -3.11603 0.04801 -0.01044 -3.12958 -1.45231 2.80154 0.72798 2.74169 0.71235 -1.36121 0.64488 -1.38445 2.82517 -0.00267 3.13315 3.14104 -0.00632 -0.01597 3.12486 -3.13034 0.01049 -0.00564 3.14158 3.12472 -0.01124 0.00493 -3.12662 3.12382 -0.00773 0.00627 -3.14021 -3.12954 0.00717 0.00294 -3.13377 -3.13789 0.00859 -0.00006 3.14148 3.13589 -0.00576 0.00041 -3.14112 3.13193 -0.00960 -1.05126 1.09047 -3.10194 1.01170 -3.12975 -1.03898 3.12645 -1.01500 1.07577 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000067 0.000007 0.004047 0.000919 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.470074e-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 R45 R46 R47 R48 1 2 2 3 3 4 4 5 5 5 6 7 7 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 23 23 24 24 11 6 10 14 23 24 47 6 7 8 9 11 25 26 12 13 15 16 14 27 28 29 30 17 31 18 32 33 34 19 35 20 36 21 37 21 38 22 39 22 40 41 42 24 43 44 45 46 1.8965 1.4239 1.4863 1.4626 1.4802 1.4671 0.9933 1.3732 1.5262 1.4966 1.4976 1.5364 1.1018 1.1119 1.4224 1.4237 1.4194 1.421 1.5296 1.1078 1.1076 1.0999 1.1007 1.4119 1.0932 1.4124 1.0968 1.1047 1.1116 1.4132 1.0964 1.4114 1.0956 1.4146 1.0961 1.4144 1.096 1.4139 1.0957 1.4154 1.0957 1.0957 1.0957 1.5271 1.1096 1.1059 1.1107 1.1029 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 6 14 24 6 6 7 2 2 5 5 5 5 11 11 25 5 5 12 6 6 15 2 2 2 14 14 27 1 1 1 7 7 29 8 8 17 8 8 18 3 3 3 10 10 33 9 9 19 9 9 20 12 12 21 13 13 21 15 15 22 16 16 22 17 17 18 19 19 20 3 3 3 24 24 43 4 4 4 23 23 45 2 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 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 23 23 23 24 24 24 24 24 24 10 23 47 7 8 8 5 9 9 11 25 26 25 26 26 12 13 13 15 16 16 14 27 28 27 28 28 7 29 30 29 30 30 17 31 31 18 32 32 10 33 34 33 34 34 19 35 35 20 36 36 21 37 37 21 38 38 22 39 39 22 40 40 18 41 41 20 42 42 24 43 44 43 44 44 23 45 46 45 46 46 116.8148 114.7994 105.9045 120.7601 123.0447 116.0032 118.5693 115.7074 125.628 113.4297 111.1551 110.1241 109.1495 105.8727 106.7718 121.6605 120.2227 118.059 121.3637 119.7673 118.8359 108.0432 109.6907 109.9569 109.9784 110.2068 108.9549 111.0724 104.947 104.8474 112.6421 111.9186 110.9159 120.8865 119.012 120.1014 121.1025 119.6578 119.2214 114.4408 104.3876 110.8684 108.7621 109.1886 108.9755 120.6388 119.2448 120.1133 120.5506 119.16 120.2769 120.4392 119.6353 119.9246 120.1713 119.7721 120.0565 120.1096 119.8136 120.076 120.2044 119.7762 120.0169 119.3328 120.373 120.2936 119.6578 120.1638 120.1784 105.4275 109.3369 110.9455 110.8176 111.7747 108.5107 111.1642 110.728 106.2921 109.5656 110.0646 108.9594 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 10 10 6 6 6 23 23 23 14 14 14 47 47 47 7 7 8 8 6 6 6 8 8 8 6 6 7 7 2 2 5 5 5 5 5 25 25 25 26 26 26 5 5 13 13 5 5 12 12 6 6 16 16 6 6 15 15 2 2 2 27 27 27 28 28 28 8 8 31 31 8 8 32 32 9 9 35 35 9 9 36 36 12 12 37 37 13 13 38 38 15 15 39 39 16 16 40 40 3 3 3 43 43 43 44 44 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 23 23 23 23 6 6 10 10 10 14 14 14 23 23 23 24 24 24 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 5 9 14 27 28 10 33 34 24 43 44 23 45 46 2 9 2 9 11 25 26 11 25 26 12 13 12 13 15 16 15 16 1 29 30 1 29 30 1 29 30 17 31 17 31 18 32 18 32 19 35 19 35 20 36 20 36 3 33 34 3 33 34 3 33 34 21 37 21 37 21 38 21 38 22 39 22 39 22 40 22 40 18 41 18 41 17 41 17 41 20 42 20 42 19 42 19 42 4 45 46 4 45 46 4 45 -142.2098 41.1392 176.6392 -63.4777 56.3232 73.7095 -167.5186 -50.3213 165.4954 46.315 -73.3277 48.4488 -73.5885 168.2135 -171.5086 4.7785 3.2525 179.5396 117.1636 -6.275 -124.3956 -57.9512 178.6102 60.4896 -48.3387 134.4811 126.653 -50.5272 -118.8867 58.9955 64.7322 -117.3856 -65.4089 51.9922 177.7803 59.1216 176.5227 -57.6892 173.7235 -68.8755 56.9126 -177.8068 2.0741 -0.5678 179.3131 178.3818 -3.1874 1.1016 179.5324 178.5225 -0.8413 0.621 -178.7427 -178.5361 2.7503 -0.6004 -179.314 -83.2021 160.5255 41.7204 157.0961 40.8238 -77.9813 36.9572 -79.3151 161.8798 -0.1528 179.5152 179.9676 -0.3644 -0.9155 179.0413 -179.353 0.6037 -0.3237 179.9989 179.0345 -0.6428 0.2829 -179.1409 178.9822 -0.4417 0.3592 -179.9221 -179.3078 0.4109 0.1689 -179.5501 -179.7878 0.4933 -0.0047 179.9925 179.6718 -0.331 0.0247 -179.9725 179.4471 -0.5501 -60.2528 62.4572 -177.7477 57.9384 -179.3516 -59.5565 179.112 -58.178 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 323.6651999999998 AuxInfo=1/0/N:21,22,17,18,19,20,12,13,15,16,7,11,24,23,14,10,8,9,5,6,1,4,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,20.3/rA:47ClOOOC3C3CC3C3CCC3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s5;s5;s6;s2;s1s7;s8;s8;s3s10;s9;s9;s12;s13;s15;s16;s17s18;s19s20;s3;s4s23;s7;s7;s10;s10;s11;s11;s12;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s24;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.565331 0.000000 7.575361 3.062508 0.000000 9.423119 5.431070 3.109913 0.000000 3.223231 2.319690 4.966995 6.489742 0.000000 3.629462 1.387648 4.286501 6.385509 1.350571 0.000000 2.720493 3.731288 6.428351 7.807678 1.503140 2.499670 0.000000 4.063038 2.734811 4.703272 5.632249 1.479752 2.472211 2.531092 0.000000 3.815043 2.455323 5.131324 7.511505 2.527366 1.480087 3.033578 3.877372 0.000000 5.779187 1.460911 2.443902 5.297668 3.586296 2.431869 4.898702 4.060629 2.845069 0.000000 1.799081 4.572360 7.384052 8.730855 2.507458 3.502557 1.523366 3.119842 4.038287 5.889052 0.000000 4.120180 3.121951 4.914922 5.825693 2.501450 3.236070 3.489719 1.404089 4.646494 4.502911 3.538044 0.000000 5.282830 3.638541 4.866501 5.062334 2.495775 3.443302 3.255706 1.403952 4.767289 4.709412 4.032280 2.430057 0.000000 6.767059 2.343856 1.434910 4.496023 4.599760 3.658224 6.043605 4.641171 4.310058 1.530357 6.892020 4.746437 5.191313 0.000000 4.949740 3.370584 5.483678 7.727970 3.371701 2.499309 3.664264 4.680999 1.402912 3.334283 4.913594 5.683033 5.250382 4.861549 0.000000 3.443355 3.254125 6.014090 8.601615 3.422054 2.491658 3.707421 4.751873 1.402164 3.628890 4.270820 5.231735 5.845094 4.947049 2.431663 0.000000 5.364567 4.207410 5.262604 5.481113 3.781217 4.526858 4.697578 2.424470 5.976856 5.446254 4.666017 1.396808 2.799362 5.371798 6.942308 6.604996 0.000000 6.299762 4.601630 5.215492 4.662180 3.777930 4.676596 4.528236 2.424736 6.070896 5.616400 5.051303 2.799364 1.397406 5.765628 6.593996 7.099153 2.421559 0.000000 5.632977 4.603066 6.599266 8.972073 4.652890 3.778806 4.711399 6.025592 2.421859 4.374340 5.823787 6.981357 6.620314 5.872363 1.397120 2.801467 8.277742 7.976675 0.000000 4.372995 4.519553 7.045921 9.733320 4.689508 3.774155 4.744565 6.080928 2.421602 4.603175 5.294030 6.620776 7.100003 5.944292 2.801061 1.397826 7.998353 8.398136 2.423917 0.000000 6.336739 4.840159 5.405458 4.892761 4.280703 5.119523 5.124134 2.800961 6.586280 5.941894 5.319233 2.423897 2.423968 5.849369 7.336024 7.427090 1.398961 1.398487 8.717785 8.794773 0.000000 5.390490 5.071303 7.302293 9.898900 5.192718 4.275336 5.171735 6.621456 2.795261 4.915546 5.989299 7.383338 7.433063 6.350116 2.423093 2.423273 8.741569 8.783563 1.399294 1.398500 9.368421 0.000000 7.174557 3.047729 1.455392 2.445399 4.423884 4.140697 5.873219 3.771454 5.308077 3.106271 6.735341 3.916557 3.747686 2.426366 5.781250 6.276897 4.029999 3.864421 7.057607 7.468708 4.004917 7.808870 0.000000 8.180853 4.192160 2.360910 1.433962 5.153759 5.034699 6.459042 4.433291 6.144617 4.136521 7.469840 4.845086 3.907850 3.653028 6.335643 7.291195 4.782839 3.831687 7.606499 8.417429 4.299231 8.555734 1.527302 0.000000 2.861298 4.009198 6.779653 8.419117 2.166693 2.633247 1.112624 3.474695 2.572758 4.955452 2.171378 4.448952 4.170156 6.276768 2.992924 3.155984 5.720936 5.508706 3.826888 3.954673 6.167337 4.241813 6.436987 7.021052 0.000000 3.700916 4.398952 6.771702 7.756014 2.144835 3.254104 1.113262 2.749611 3.840191 5.499877 2.160989 3.885613 2.974696 6.604260 4.173676 4.688554 4.883700 4.199444 5.229517 5.647283 5.014824 5.881381 6.089704 6.424581 1.771835 0.000000 5.713786 2.096669 3.373448 6.347156 4.056495 2.741311 5.198750 4.788755 2.620037 1.102465 6.110513 5.179874 5.588020 2.205587 3.130983 3.056944 6.238239 6.578914 3.890586 3.832569 6.866805 4.191917 4.168168 5.222372 5.061105 5.929507 0.000000 6.267505 2.096060 2.541903 5.069624 3.723015 2.684412 4.932851 4.226916 2.981589 1.103006 6.133802 4.948309 4.590618 2.195917 3.011032 4.043861 5.848724 5.549221 4.079032 4.889844 6.113648 4.904065 3.188523 3.824439 4.922500 5.351774 1.814631 0.000000 2.372152 4.673862 7.275143 8.358421 2.717009 3.856571 2.195048 2.768582 4.701783 6.090817 1.107593 2.872796 3.658214 6.886153 5.660176 4.995919 3.811415 4.433184 6.694766 6.144978 4.499503 6.906199 6.456618 7.198613 3.107943 2.606878 6.445474 6.398460 0.000000 2.370121 5.615974 8.415111 9.657338 3.472444 4.463580 2.190262 4.071412 4.811430 6.885254 1.104938 4.537289 4.784650 7.949670 5.519431 4.982248 5.554564 5.759503 6.283070 5.817667 6.097067 6.417482 7.749062 8.388124 2.563476 2.467874 7.068399 7.054396 1.800963 0.000000 3.517647 3.075266 5.205072 6.544907 2.708681 3.194433 3.626718 2.160976 4.449022 4.473501 3.421623 1.089790 3.415176 4.741210 5.662622 4.749401 2.164367 3.889098 6.858889 6.129547 3.414327 7.057267 4.433192 5.571926 4.459042 4.281690 4.953526 5.112816 2.842975 4.466715 0.000000 5.638657 3.964476 5.131278 5.303307 2.704797 3.566057 3.220336 2.162814 4.678721 4.845357 4.283366 3.415537 1.087552 5.514791 4.874744 5.890662 3.886912 2.159422 6.200277 7.024796 3.409960 7.157788 4.171861 4.065866 3.956603 2.692612 5.695757 4.491999 4.143608 4.902397 4.312444 0.000000 7.611355 3.308502 1.988368 5.000361 5.598343 4.542906 6.998584 5.734490 4.940486 2.191574 7.864353 5.829691 6.267850 1.107017 5.361037 5.449579 6.434743 6.831114 6.183954 6.261907 6.909818 6.592641 3.288496 4.343364 7.126261 7.584952 2.466707 2.725513 7.915133 8.911220 5.757214 6.531549 0.000000 6.426941 2.409490 2.097604 4.792830 4.590985 3.782945 6.049898 4.480448 4.591065 2.189072 6.672338 4.262596 5.202790 1.105974 5.404701 5.037119 4.817596 5.662108 6.444116 6.141252 5.491061 6.765455 2.605887 4.062707 6.395880 6.691565 2.717019 3.076032 6.547030 7.765324 4.111613 5.724848 1.814136 0.000000 5.546809 3.475175 5.170903 7.097532 3.382456 2.713095 3.751957 4.500340 2.164148 3.386114 5.176736 5.657649 4.783407 4.833555 1.088969 3.417896 6.801137 6.095649 2.160747 3.890006 6.989992 3.411124 5.383920 5.697044 3.247615 3.995816 3.489023 2.749510 5.828688 5.770475 5.841657 4.244123 5.381976 5.493149 0.000000 2.875646 3.271460 6.130493 8.699779 3.464763 2.697312 3.818578 4.624104 2.162885 3.889481 4.030293 4.817188 5.875891 4.987973 3.418701 1.091686 6.170169 7.025285 3.893053 2.166596 7.152834 3.415495 6.291841 7.453508 3.504030 4.898202 3.375502 4.529199 4.617636 4.816032 4.146688 6.112303 5.542013 4.835449 4.316377 0.000000 5.776387 4.866297 5.787213 5.998879 4.655977 5.300545 5.547210 3.411113 6.710133 6.067573 5.306681 2.156576 3.888285 5.817070 7.776103 7.180387 1.088924 3.408168 9.076201 8.573519 2.159413 9.428843 4.618290 5.483009 6.553012 5.824693 6.793608 6.599848 4.383430 6.180235 2.492102 4.975835 6.817047 5.093975 7.719616 6.610740 0.000000 7.264281 5.464863 5.711714 4.606426 4.651673 5.527543 5.291113 3.411739 6.859319 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5.918875 5.734340 7.364723 5.108978 6.939776 4.572604 8.167084 4.636886 5.365715 3.736810 7.621742 7.670351 4.439016 5.187952 8.856494 8.896479 4.732352 9.436186 1.527098 0.000000 2.996547 4.049690 6.980715 9.179853 2.181065 2.633350 1.101820 3.505038 2.541196 4.991258 2.164486 4.591063 4.116112 6.378831 2.634169 3.458464 5.849770 5.488723 3.580944 4.223261 6.234133 4.278092 6.711115 7.998620 0.000000 3.794802 4.498749 7.017027 8.849085 2.175604 3.269865 1.111881 2.845100 3.807347 5.535189 2.128637 4.181194 2.835880 6.774888 3.821865 4.956184 5.162782 4.153356 4.957968 5.875862 5.161141 5.880840 6.463976 7.522897 1.776883 0.000000 6.060455 2.132134 3.424562 6.184531 4.127205 2.789029 5.245916 4.922213 2.638963 1.107824 6.309782 5.056960 6.050440 2.173702 3.397117 2.746176 6.236123 7.062898 4.092257 3.568272 7.150387 4.167857 4.223040 5.616640 5.060513 5.926882 0.000000 6.520630 2.135358 2.641700 5.379852 3.753183 2.741366 4.970228 4.292240 3.107774 1.107625 6.245641 4.669605 5.097668 2.176469 3.472390 3.913110 5.694276 6.045487 4.482934 4.830627 6.313626 5.076706 3.327128 4.537343 4.989214 5.347852 1.803125 0.000000 2.425403 4.911555 7.568718 8.981588 2.797935 4.003958 2.207082 2.755995 4.838446 6.319156 1.099882 3.382630 3.070505 7.263083 5.483197 5.513673 4.138989 3.897833 6.588761 6.612729 4.369651 7.092000 6.726167 7.803292 3.100187 2.552823 6.732184 6.535027 0.000000 2.424473 5.736704 8.651291 10.399038 3.519189 4.515289 2.198717 4.100070 4.820420 6.992194 1.100669 4.961488 4.374605 8.175759 5.139997 5.424808 5.883320 5.405987 5.963572 6.209758 6.085832 6.455631 8.024032 9.192322 2.513917 2.462232 7.185505 7.123837 1.812617 0.000000 3.982906 2.524631 4.480100 5.714080 2.756805 2.945130 3.979276 2.174054 4.265531 3.891283 4.110166 1.093215 3.430892 4.172964 5.474911 4.664208 2.176446 3.916069 6.713797 6.068703 3.443058 6.968581 3.626806 4.868876 4.674676 4.674498 4.522735 4.516211 3.776101 5.205664 0.000000 5.206309 4.574226 6.218575 7.462327 2.741713 3.914293 2.895978 2.185311 5.017134 5.574829 3.606529 3.438423 1.096847 6.448724 5.202487 6.262876 3.913983 2.170339 6.534831 7.405526 3.438173 7.526826 5.341227 6.042883 3.825192 2.272425 6.330811 5.271016 3.290678 4.189757 4.342788 0.000000 7.892480 3.373330 2.040251 4.478043 5.710153 4.592960 7.083528 5.973249 4.914862 2.155754 8.092469 5.730668 6.961002 1.104747 5.622164 5.039766 6.516523 7.615940 6.350893 5.839747 7.422347 6.451377 3.364283 4.392112 7.135528 7.652239 2.377645 2.629302 8.269218 9.075590 5.234598 7.422005 0.000000 6.707005 2.536178 2.129106 4.165830 4.874804 3.931596 6.319025 4.921654 4.606158 2.166358 7.060878 4.355311 6.057269 1.111589 5.669263 4.655408 5.099501 6.609323 6.592502 5.741809 6.196960 6.627388 2.692523 3.992608 6.544073 7.002495 2.626728 3.073139 7.099034 8.111348 3.700606 6.720891 1.804083 0.000000 5.371845 3.798010 5.959398 8.486022 3.176602 2.753440 3.210784 4.451551 2.176563 3.920670 4.680043 5.555198 4.965570 5.417860 1.096399 3.437696 6.803590 6.330137 2.180327 3.919524 7.142124 3.443494 6.154930 7.351918 2.658636 3.351841 3.909381 3.446243 5.398720 5.111635 5.620061 4.539028 5.897020 5.998942 0.000000 3.863249 2.946942 5.689386 8.100534 3.748021 2.720623 4.333357 4.822874 2.176409 3.443377 4.827421 4.892166 6.162794 4.436051 3.436145 1.095578 6.239055 7.279900 3.920626 2.179836 7.319172 3.444760 5.929315 7.456163 3.978036 5.360128 2.887506 4.220673 5.430689 5.582734 4.118476 6.485468 4.902153 4.195352 4.339484 0.000000 5.872594 4.671321 5.332907 5.260088 4.720792 5.224540 5.799172 3.453640 6.656489 5.801984 5.695548 2.173806 3.913261 5.614747 7.741909 7.158429 1.096085 3.436651 9.061055 8.565846 2.179331 9.428775 4.002807 4.535537 6.719758 6.175240 6.638746 6.265893 4.932381 6.693626 2.502213 5.010034 6.669679 5.115356 7.679606 6.596055 0.000000 6.765159 6.023086 6.847593 7.112521 4.706890 5.818865 5.113778 3.457970 7.153407 7.032238 5.345805 3.918834 2.175612 7.453143 7.541826 8.282653 3.437525 1.096012 8.919282 9.552383 2.180504 9.839771 5.594332 5.768430 6.154600 4.627088 7.970893 6.817441 4.576953 5.941016 5.012048 2.492078 8.484428 7.584673 6.916662 8.277978 4.346274 0.000000 6.600327 5.662576 7.748892 10.477624 5.375924 4.718157 5.120406 6.790914 3.450629 5.463678 6.327181 7.783788 7.407510 6.930010 2.176545 3.920854 9.115526 8.795651 1.095723 3.440676 9.572797 2.180022 8.248116 9.499400 4.178026 5.373337 4.957434 5.118083 7.263167 6.500607 7.640933 6.950554 7.096275 7.493507 2.508037 5.016337 9.915424 9.382816 0.000000 5.452243 5.124784 7.532422 10.157847 5.735363 4.698252 5.897666 7.042208 3.449672 5.121636 6.446812 7.325216 8.261874 6.179998 3.918837 2.174529 8.702055 9.505330 3.439959 1.095658 9.707016 2.180726 8.073349 9.572578 5.129038 6.818234 4.185488 5.660160 7.295647 6.889499 6.613215 8.358187 6.278497 6.132314 5.015166 2.507932 9.100383 10.431101 4.347971 0.000000 7.047552 6.074191 6.471074 6.046718 5.450507 6.328187 6.242727 3.954496 7.810490 7.136976 6.202994 3.446846 3.444204 7.118302 8.579713 8.654766 2.183858 2.182824 9.980486 10.043268 1.095744 10.645707 5.009965 5.030378 7.306622 6.171004 8.109722 7.239514 5.275898 7.008956 4.349271 4.342629 8.176724 6.940019 8.203752 8.337631 2.515446 2.516079 10.649969 10.754619 0.000000 6.641848 6.168257 8.408579 11.200102 6.356426 5.438664 6.210315 7.818583 3.941507 5.942775 7.070845 8.491979 8.764713 7.244014 3.443095 3.443605 9.897551 10.132867 2.180925 2.182476 10.649831 1.095678 9.042094 10.446122 5.212402 6.828242 5.070470 6.025882 8.058957 7.284825 8.035462 8.549029 7.258568 7.549770 4.349612 4.350692 10.506522 10.895375 2.513568 2.514356 11.738495 0.000000 6.886215 3.128499 2.123684 2.729330 4.695639 4.376040 6.203993 4.023915 5.600338 3.437095 6.815475 3.200978 4.805296 2.644951 6.596163 6.075391 3.354467 4.904706 7.809256 7.372548 4.262230 8.153133 1.109648 2.183531 6.794163 6.652062 4.376057 3.898562 6.509177 7.902524 3.031918 5.653740 3.587852 2.376135 6.593485 5.649110 3.314897 5.804442 8.634073 7.928261 4.822017 9.182794 0.000000 6.594814 2.685200 2.141118 3.438423 3.743618 3.593737 5.201076 3.111055 4.876937 3.002001 6.087078 2.943976 3.615808 2.870173 5.584952 5.734433 3.323756 3.925259 6.891034 7.010815 3.799848 7.518604 1.105911 2.192724 5.806988 5.423780 4.101760 2.977010 5.851868 7.104374 3.217484 4.256164 3.849762 3.193841 5.330560 5.615980 3.822057 4.719920 7.574677 7.772842 4.538145 8.571329 1.798212 0.000000 9.107995 5.006200 2.647107 2.130621 6.162491 5.976224 7.542676 5.449728 7.097370 4.758067 8.493215 5.247790 5.534921 4.082180 7.583701 7.952792 5.136976 5.421008 8.791275 9.109841 5.224617 9.492061 2.168336 1.110689 8.129957 7.576136 5.802564 4.463641 8.188633 9.467391 5.579363 6.037756 4.615418 4.593581 7.193578 7.885043 5.399775 5.860412 9.323236 9.859214 5.541417 10.475561 3.098657 2.519804 0.000000 8.595176 5.097657 3.368933 2.068014 6.022480 6.074091 7.402127 4.977446 7.403906 5.307105 8.057847 4.414190 5.055588 4.597644 8.122659 8.177713 3.899049 4.605300 9.426671 9.472248 4.004778 10.040858 2.168885 1.102898 8.157469 7.498834 6.378234 5.300691 7.556278 9.067064 4.807911 5.811257 5.361394 4.707047 7.804410 7.917179 3.945915 5.114077 10.079050 10.160528 4.125557 11.084511 2.519802 2.545393 1.801666 0.000000 9.610007 5.290273 2.326813 0.993273 7.127175 6.603412 8.638157 6.566118 7.574298 4.803690 9.467634 5.960278 7.086332 3.486503 8.316402 8.033262 5.922577 7.047382 9.377860 9.125821 6.490419 9.750604 2.526465 1.984365 9.116621 8.955074 5.631026 4.946006 9.216154 10.528243 5.861419 7.765290 3.700163 3.667550 8.232023 7.738133 5.796877 7.707369 10.060582 9.648990 6.787799 10.674221 2.840219 3.565562 2.445013 2.865346 0.000000 0.2538618 0.1589747 0.1117260 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= 286 286 286 286 286 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 18915 NPrTT= 94967 LenC2= 16365 LenP2D= 50276. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 9.94D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 285 285 285 285 285 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1459.82904627827 -1459.93159263071 -0.102546352438 -1460.13556877088 -0.203976140175 -1460.12767872940 0.007890041487 -1460.17724115701 -0.049562427614 -1460.18333087177 -0.006089714760 -1460.18349696628 -0.000166094507 -1460.18352295321 -0.000025986933 -1460.18344937413 0.000073579076 -1460.18345501005 -0.000005635916 -1460.18345226545 0.000002744597 -1460.18345638202 -0.000004116571 -1460.18345645632 -0.000000074292 -1460.18345645712 -0.000000000799 -1460.18345645720 -0.000000000084 -1460.18345645721 -0.000000000010 -1460.18345646 16 1.455060540465e+03 -7.917178860709e+03 2.755959037885e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281480 IEndB= 281480 NGot= 939524096 MDV= 939345987 LenX= 939345987 LenY= 939259110 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. Integral accuracy reduced to 1.0D-05 until final iterations. 1.11726741e+00 -1.71532161e-01 3.06000599e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 17 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.017926744 -0.007072739 -0.029153943 -0.005478790 -0.000162806 -0.009231857 -0.008651854 -0.010978016 0.004921246 -0.027530775 -0.001765123 0.000177890 0.006025412 0.005997879 0.009384650 0.001715149 0.005191854 0.002476009 0.005598932 -0.004047054 0.015344234 0.007254615 -0.004509982 -0.001860879 -0.005819715 0.007283164 -0.000693796 -0.002581250 -0.000285893 -0.012752187 -0.012818887 0.021100200 0.020273153 0.002814490 -0.000027510 -0.005341520 0.001484834 0.001618140 0.004098647 0.002791796 -0.020586545 0.001560057 -0.002733248 -0.000774362 0.004499379 0.000603300 0.000397921 -0.008883521 -0.003657326 0.003090118 -0.010109351 -0.006663460 0.002143474 0.008872070 0.002543184 -0.005058595 0.009652532 0.006691079 -0.000134769 -0.008565975 -0.009863042 0.003923888 -0.001752462 0.009602676 -0.005284574 0.002173749 0.006828095 0.006301460 0.010253532 -0.000160852 0.014763608 0.001509754 -0.002893026 0.003219524 -0.002785681 -0.000090194 0.003048365 -0.002751493 0.001749965 -0.004603541 0.000208958 -0.001788152 -0.006540498 0.000579555 0.002690727 -0.002004548 0.002672392 -0.000969711 -0.001794710 -0.000377249 0.002624588 -0.000900028 -0.002517146 0.002210513 -0.001990466 0.005198265 0.006133890 0.001795424 -0.003645778 0.005760428 0.000460771 -0.002705719 -0.003571965 0.000648901 0.003113181 -0.000806967 0.000605581 -0.000865381 -0.001769615 0.001237544 -0.004433557 -0.003254774 0.000570445 0.003775532 0.001048504 -0.002094236 0.004135806 0.003180889 0.000022966 -0.002983940 -0.004742690 0.001742352 -0.000612595 0.004103441 -0.002073551 0.000836423 -0.004846655 0.006798140 0.001031390 -0.004596509 -0.002214635 0.000196292 0.008868757 0.002338504 -0.000384633 0.004893355 -0.002458352 -0.001316988 0.000144096 -0.006937690 -0.003219047 0.029153943 0.006849596 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1460.20997055915 -1460.20999278730 -0.000022228151 -1460.20999259550 0.000000191808 -1460.20999289627 -0.000000300773 -1460.20999291842 -0.000000022149 -1460.20999292700 -0.000000008585 -1460.20999292716 -0.000000000156 -1460.20999292717 -0.000000000010 -1460.20999293 8 1.453816896326e+03 -7.800200605857e+03 2.698077150605e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281480 IEndB= 281480 NGot= 939524096 MDV= 939345987 LenX= 939345987 LenY= 939259110 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.677693 -18.787393 -18.766064 -18.738896 -9.962589 -9.954178 -9.953115 -9.952448 -9.932180 -9.930765 -9.928538 -9.919439 -9.919138 -9.918906 -9.918699 -9.918026 -9.916954 -9.916793 -9.915927 -9.909410 -9.908905 -9.908218 -9.906736 -9.903171 -9.156319 -6.981916 -6.968590 -6.968361 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57.408870 57.404743 57.406697 57.405588 57.405021 57.386886 57.392679 57.383152 57.382598 57.396598 57.396417 57.396386 57.400948 57.380918 57.406165 57.381146 105.852735 105.846585 105.841643 561.725970 1.453816896326D+03 PT11747.500S 2017-11-22T18:40:33.000+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 44 45 46 47 Cl O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.030257 -0.267600 -0.280512 -0.440033 0.088077 0.118341 -0.527881 0.347631 0.284466 -0.242884 -0.625594 -0.387783 -0.435980 -0.328505 -0.400858 -0.370785 -0.239926 -0.237239 -0.235760 -0.236088 -0.247466 -0.241267 -0.295549 -0.336497 0.259839 0.223848 0.220367 0.223511 0.280562 0.272649 0.258037 0.247044 0.209811 0.206943 0.252956 0.262173 0.230877 0.236370 0.233898 0.236058 0.234699 0.234556 0.217414 0.266355 0.200446 0.218414 0.343124 0.00000 -9.95418 -9.95312 -9.95245 -9.93218 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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 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 0.74383 1.22405 0.97391 1.01235 1.08063 0.92714 1.80051 1.80114 1.78580 0.22810 0.22786 0.22915 0.88820 0.89788 0.70211 0.94248 0.95573 0.65448 1.13235 0.85936 0.94177 0.92120 1.19198 1.00101 1.22806 0.38244 0.20077 0.43433 1.13237 0.85943 0.94116 0.90800 1.07272 1.06655 1.27471 0.30298 0.29604 0.44327 1.13236 0.85950 0.94709 0.90688 1.17141 1.04202 1.22085 0.44356 0.26956 0.45648 1.17433 0.81388 0.73862 0.48682 0.87544 0.89497 0.82350 -0.12625 -0.06351 0.22358 1.17444 0.81376 0.76164 0.39613 0.81145 0.89570 0.81613 0.05538 -0.01633 0.18329 1.17426 0.81410 0.72079 0.69810 0.91500 0.87710 0.88577 0.18791 0.11177 0.13569 1.17437 0.81386 0.75008 0.47209 0.87820 0.81202 0.90246 -0.06121 0.12981 -0.20031 1.17434 0.81385 0.75021 0.45616 0.87245 0.81043 0.92140 -0.05312 0.17398 -0.18968 1.17443 0.81410 0.74914 0.61384 0.94281 0.69574 0.94615 0.09764 0.03788 0.16846 1.17449 0.81405 0.73238 0.79374 0.94659 0.90721 0.71852 0.24636 0.15834 0.09414 1.17441 0.81395 0.75478 0.56015 0.88445 0.80871 0.91166 0.09066 0.18929 0.18061 1.17439 0.81400 0.74988 0.55930 0.89378 0.80783 0.90974 0.10784 0.20375 0.20066 1.17440 0.81414 0.74522 0.61195 0.75229 0.95260 0.88569 0.04951 0.17959 0.14459 1.17440 0.81399 0.75255 0.55057 0.88854 0.79358 0.92598 0.11700 0.20198 0.17068 1.17440 0.81396 0.75230 0.56168 0.88483 0.78647 0.93526 0.07425 0.20000 0.19698 1.17441 0.81412 0.75411 0.52779 0.88861 0.80128 0.91545 0.07904 0.16395 0.12262 1.17441 0.81413 0.75356 0.53157 0.88582 0.80776 0.91152 0.05682 0.21833 0.08315 1.17442 0.81414 0.75473 0.52627 0.88159 0.78786 0.93469 0.06569 0.19014 0.09998 1.17442 0.81413 0.75527 0.52943 0.88410 0.78766 0.93185 0.07988 0.20195 0.06957 1.17442 0.81416 0.75449 0.54045 0.90198 0.80586 0.89381 0.16684 0.19917 -0.00138 1.17443 0.81416 0.75582 0.54128 0.89865 0.79106 0.90992 0.16385 0.21945 -0.03135 1.17443 0.81416 0.75156 0.59526 0.88771 0.73731 0.96069 0.04438 0.05615 0.20211 1.17440 0.81421 0.74256 0.61787 0.85069 0.87283 0.86677 0.09827 0.17234 0.12571 0.51140 0.21747 0.50922 0.27967 0.51222 0.26537 0.51089 0.26393 0.50975 0.20967 0.51188 0.22621 0.51478 0.22089 0.51757 0.25514 0.51357 0.27284 0.50894 0.29114 0.51531 0.23465 0.51414 0.22708 0.51572 0.25454 0.51619 0.25914 0.51569 0.25438 0.51553 0.25307 0.51571 0.25330 0.51545 0.25227 0.51311 0.28870 0.51268 0.25916 0.51280 0.29049 0.51408 0.27444 0.48215 0.16939 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.075311 -0.293285 -0.297220 -0.449702 0.158616 0.108406 -0.520474 0.328626 0.269978 -0.240187 -0.585825 -0.368662 -0.421159 -0.309982 -0.389264 -0.380141 -0.241371 -0.237076 -0.229512 -0.228259 -0.249795 -0.237280 -0.223760 -0.335648 0.271124 0.211104 0.222415 0.225188 0.280581 0.261909 0.264323 0.227293 0.213592 0.199914 0.250038 0.258786 0.229741 0.224667 0.229931 0.231392 0.230998 0.232283 0.198190 0.228159 0.196716 0.211483 0.348458 0.00000 1.46237389e+00 -6.40956979e-02 1.01288641e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7170 -0.1629 2.5745 4.5244 -165.2606 -143.0973 -141.5578 -20.7712 2.5975 10.5005 -15.2887 6.8746 8.4141 -20.7712 2.5975 10.5005 182.8384 -37.1844 34.6005 12.4136 39.4818 51.8542 5.0798 -17.3082 25.8237 19.0098 -8296.4225 -4376.1044 -955.7040 -787.5365 -218.9376 7.3847 109.8110 -57.0511 -19.3360 -1971.1304 -1355.2197 -892.2199 -29.4856 12.6541 -66.4865 0 -1460.2099929 9.524E-9 1.415E-5 -11.3667813,5.111109,6.2556724,-15.4428443,1.9312043,7.8068387 C01 [X(C20H23Cl1O3)] 1.4623739 -0.0640957 1.0128864 @ -0.000024768 0.000013129 0.000058039 0.000012751 0.000006111 0.000020158 -0.000025312 0.000018218 0.000006779 0.000011657 -0.000011603 0.000006321 0.000022666 0.000015530 0.000019043 -0.000024669 -0.000024183 -0.000010483 -0.000007056 -0.000030594 0.000020888 -0.000014134 -0.000005922 -0.000019165 0.000001871 0.000009810 -0.000018299 -0.000007240 0.000013648 -0.000010440 0.000027617 -0.000000538 -0.000101650 -0.000005706 0.000002327 0.000006733 0.000000452 -0.000004845 -0.000000889 0.000013010 0.000012842 -0.000002502 0.000003815 0.000006355 0.000006483 0.000004289 -0.000001607 0.000012926 0.000005443 -0.000004743 -0.000002043 -0.000002641 -0.000002158 -0.000004232 -0.000000565 0.000003889 -0.000004051 -0.000000986 0.000003096 0.000002555 0.000000230 -0.000000118 0.000001148 -0.000000803 0.000005194 0.000000730 -0.000010432 -0.000042771 -0.000009961 0.000038780 -0.000009577 0.000004263 -0.000002157 0.000001916 -0.000008121 -0.000005621 0.000008010 -0.000009619 -0.000001624 -0.000003946 0.000001394 0.000007832 0.000000925 0.000008110 -0.000007547 0.000001428 0.000006495 -0.000003572 0.000003194 0.000002332 0.000001762 -0.000001184 -0.000001759 -0.000000355 0.000002692 -0.000003191 0.000006364 -0.000000926 0.000010041 -0.000000987 -0.000003450 0.000000334 0.000000953 0.000005618 -0.000002913 0.000000865 0.000001549 -0.000001964 -0.000002353 -0.000004376 0.000001078 -0.000000305 -0.000001266 -0.000003372 0.000000999 0.000006758 -0.000000586 0.000000074 0.000001669 0.000001169 -0.000001953 -0.000004504 -0.000002932 0.000000269 0.000004542 -0.000000449 0.000005889 0.000004189 0.000000334 -0.000000428 -0.000000804 0.000011396 -0.000004855 0.000003407 0.000005041 -0.000006292 -0.000001980 0.000000096 -0.000005224 0.000005052 0.000004732 323.6651999999998 AuxInfo=1/0/N:21,22,17,18,19,20,12,13,15,16,7,11,24,23,14,10,8,9,5,6,1,4,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,20.3/rA:47ClOOOC3C3CC3C3CCC3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s5;s5;s6;s2;s1s7;s8;s8;s3s10;s9;s9;s12;s13;s15;s16;s17s18;s19s20;s3;s4s23;s7;s7;s10;s10;s11;s11;s12;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s24;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000216292 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C20H23ClO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 323.6651999999998 0 1 AuxInfo=1/0/N:21,22,17,18,19,20,12,13,15,16,7,11,24,23,14,10,8,9,5,6,1,4,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,20.3/rA:47ClOOOC3C3CC3C3CCC3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s5;s5;s6;s2;s1s7;s8;s8;s3s10;s9;s9;s12;s13;s15;s16;s17s18;s19s20;s3;s4s23;s7;s7;s10;s10;s11;s11;s12;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s24;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1385.inp" -scrdir="/scratch/" chk=000216292-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 000216292 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 35 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 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 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000211 0.000046 0.083329 0.025267 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.198807e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2188.0965377907 294 680 294 92 92 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 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 323.6651999999998 AuxInfo=1/0/N:21,22,17,18,19,20,12,13,15,16,7,11,24,23,14,10,8,9,5,6,1,4,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,20.3/rA:47ClOOOC3C3CC3C3CCC3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s5;s5;s6;s2;s1s7;s8;s8;s3s10;s9;s9;s12;s13;s15;s16;s17s18;s19s20;s3;s4s23;s7;s7;s10;s10;s11;s11;s12;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s24;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.716587 0.000000 7.780948 3.171662 0.000000 9.582891 5.512056 2.824139 0.000000 3.318354 2.404879 5.153736 7.102067 0.000000 3.802681 1.423908 4.441869 6.763843 1.373227 0.000000 2.837685 3.816244 6.639732 8.594039 1.526198 2.521671 0.000000 3.983810 2.871161 4.947837 6.346770 1.496643 2.523310 2.563607 0.000000 4.073287 2.473895 5.298814 7.877938 2.554279 1.497561 3.029454 3.934928 0.000000 6.026531 1.486312 2.515997 5.262431 3.648438 2.479126 4.956923 4.178783 2.900665 0.000000 1.896523 4.729226 7.624397 9.341262 2.560150 3.600121 1.536359 3.096196 4.131462 6.048684 0.000000 4.255863 2.935240 4.651142 5.680438 2.549072 3.144880 3.716417 1.422362 4.595022 4.283102 3.894710 0.000000 4.931488 4.097315 5.670526 6.732305 2.532226 3.687422 3.091576 1.423749 4.999148 5.226833 3.590268 2.440348 0.000000 7.035215 2.440747 1.462591 4.070719 4.772014 3.767357 6.207937 4.916398 4.364069 1.529627 7.160968 4.631043 5.922432 0.000000 4.969910 3.572471 5.997515 8.641673 3.283106 2.543643 3.365945 4.694572 1.419418 3.676777 4.674405 5.618971 5.467672 5.204616 0.000000 4.120930 3.081185 5.836240 8.420756 3.612767 2.524894 4.024000 4.901264 1.421026 3.384473 4.772418 5.263088 6.120421 4.638441 2.445344 0.000000 5.351989 4.162422 5.131598 5.425205 3.844059 4.515610 4.883294 2.465460 5.986865 5.364826 4.893553 1.411925 2.817245 5.421881 6.961423 6.659129 0.000000 5.911046 5.048122 6.064473 6.511096 3.835396 4.909272 4.431102 2.469677 6.302746 6.141032 4.662900 2.822856 1.412360 6.554787 6.839461 7.356590 2.441704 0.000000 5.746815 4.763203 7.053026 9.792843 4.625128 3.839646 4.508384 6.072181 2.460949 4.652815 5.666569 6.951880 6.851302 6.129045 1.413166 2.825148 8.318906 8.234740 0.000000 5.029215 4.404510 6.914505 9.596542 4.862929 3.825204 5.017501 6.231565 2.459761 4.423407 5.746399 6.665525 7.381141 5.654148 2.823212 1.411432 8.065675 8.667406 2.446039 0.000000 6.096899 5.081961 5.824575 5.870636 4.354820 5.251901 5.182711 2.858752 6.727499 6.207343 5.228642 2.453242 2.450152 6.340254 7.495899 7.594477 1.414600 1.414395 8.893434 8.974869 0.000000 5.775789 5.103887 7.464623 10.231612 5.279354 4.343011 5.223834 6.732485 2.845832 4.970933 6.143227 7.404115 7.700558 6.328564 2.449654 2.450661 8.807812 9.058784 1.413892 1.415440 9.558058 0.000000 7.272484 3.140411 1.480197 2.470273 4.651553 4.314102 6.153454 4.047009 5.500797 3.173870 6.973594 3.580794 4.639242 2.479168 6.297014 6.165792 3.797671 4.802544 7.523576 7.412117 4.421887 8.019531 0.000000 8.615984 4.641577 2.392830 1.467120 5.918876 5.734340 7.364723 5.108978 6.939776 4.572603 8.167083 4.636886 5.365715 3.736810 7.621741 7.670350 4.439016 5.187952 8.856495 8.896479 4.732352 9.436185 1.527097 0.000000 2.996547 4.049690 6.980715 9.179853 2.181064 2.633351 1.101820 3.505038 2.541196 4.991258 2.164486 4.591063 4.116112 6.378831 2.634169 3.458464 5.849770 5.488723 3.580944 4.223261 6.234133 4.278091 6.711116 7.998620 0.000000 3.794803 4.498749 7.017027 8.849085 2.175604 3.269865 1.111881 2.845100 3.807347 5.535190 2.128637 4.181195 2.835881 6.774888 3.821865 4.956183 5.162782 4.153356 4.957968 5.875861 5.161142 5.880839 6.463977 7.522898 1.776883 0.000000 6.060456 2.132134 3.424562 6.184531 4.127205 2.789029 5.245916 4.922213 2.638962 1.107824 6.309782 5.056960 6.050440 2.173702 3.397116 2.746176 6.236123 7.062897 4.092258 3.568273 7.150387 4.167857 4.223040 5.616639 5.060513 5.926883 0.000000 6.520630 2.135357 2.641700 5.379852 3.753183 2.741366 4.970228 4.292240 3.107774 1.107625 6.245641 4.669605 5.097667 2.176468 3.472390 3.913110 5.694276 6.045487 4.482934 4.830627 6.313626 5.076705 3.327128 4.537343 4.989214 5.347852 1.803124 0.000000 2.425403 4.911555 7.568718 8.981587 2.797934 4.003958 2.207082 2.755994 4.838447 6.319155 1.099882 3.382629 3.070504 7.263082 5.483197 5.513673 4.138988 3.897833 6.588761 6.612729 4.369650 7.091999 6.726167 7.803291 3.100187 2.552823 6.732184 6.535027 0.000000 2.424474 5.736704 8.651291 10.399038 3.519189 4.515289 2.198717 4.100070 4.820420 6.992194 1.100670 4.961488 4.374605 8.175758 5.139997 5.424808 5.883320 5.405987 5.963571 6.209758 6.085832 6.455631 8.024032 9.192322 2.513917 2.462232 7.185505 7.123836 1.812618 0.000000 3.982906 2.524631 4.480101 5.714080 2.756806 2.945130 3.979276 2.174054 4.265531 3.891283 4.110165 1.093215 3.430892 4.172964 5.474911 4.664208 2.176446 3.916069 6.713798 6.068703 3.443058 6.968580 3.626807 4.868875 4.674677 4.674499 4.522735 4.516211 3.776101 5.205664 0.000000 5.206310 4.574226 6.218575 7.462326 2.741713 3.914293 2.895979 2.185311 5.017134 5.574828 3.606530 3.438424 1.096847 6.448724 5.202487 6.262876 3.913984 2.170339 6.534831 7.405526 3.438173 7.526825 5.341227 6.042883 3.825192 2.272426 6.330811 5.271016 3.290678 4.189757 4.342788 0.000000 7.892480 3.373330 2.040251 4.478043 5.710154 4.592960 7.083529 5.973249 4.914861 2.155754 8.092469 5.730667 6.961002 1.104747 5.622163 5.039765 6.516523 7.615940 6.350893 5.839747 7.422347 6.451377 3.364283 4.392112 7.135528 7.652239 2.377645 2.629302 8.269217 9.075590 5.234598 7.422004 0.000000 6.707005 2.536179 2.129107 4.165830 4.874805 3.931596 6.319025 4.921654 4.606158 2.166358 7.060877 4.355311 6.057269 1.111589 5.669262 4.655408 5.099501 6.609322 6.592503 5.741809 6.196960 6.627388 2.692523 3.992608 6.544073 7.002495 2.626728 3.073139 7.099034 8.111348 3.700606 6.720891 1.804083 0.000000 5.371846 3.798010 5.959398 8.486022 3.176602 2.753441 3.210784 4.451551 2.176564 3.920670 4.680043 5.555198 4.965570 5.417861 1.096400 3.437697 6.803590 6.330137 2.180328 3.919524 7.142124 3.443494 6.154930 7.351918 2.658636 3.351840 3.909382 3.446243 5.398720 5.111635 5.620062 4.539027 5.897021 5.998942 0.000000 3.863250 2.946942 5.689386 8.100534 3.748020 2.720622 4.333357 4.822874 2.176408 3.443377 4.827421 4.892165 6.162794 4.436050 3.436145 1.095578 6.239055 7.279900 3.920627 2.179837 7.319172 3.444760 5.929314 7.456163 3.978037 5.360128 2.887507 4.220672 5.430689 5.582734 4.118476 6.485468 4.902152 4.195351 4.339485 0.000000 5.872594 4.671321 5.332908 5.260088 4.720793 5.224540 5.799172 3.453640 6.656489 5.801984 5.695548 2.173806 3.913262 5.614747 7.741909 7.158429 1.096086 3.436651 9.061056 8.565846 2.179332 9.428775 4.002807 4.535537 6.719759 6.175241 6.638747 6.265893 4.932381 6.693627 2.502213 5.010035 6.669679 5.115356 7.679606 6.596055 0.000000 6.765160 6.023085 6.847593 7.112520 4.706891 5.818865 5.113779 3.457970 7.153408 7.032238 5.345806 3.918834 2.175612 7.453143 7.541826 8.282652 3.437525 1.096012 8.919282 9.552383 2.180504 9.839770 5.594332 5.768429 6.154600 4.627089 7.970892 6.817441 4.576953 5.941017 5.012048 2.492078 8.484427 7.584672 6.916662 8.277978 4.346275 0.000000 6.600327 5.662575 7.748892 10.477624 5.375923 4.718157 5.120405 6.790914 3.450628 5.463677 6.327180 7.783787 7.407510 6.930010 2.176545 3.920854 9.115526 8.795651 1.095722 3.440675 9.572797 2.180021 8.248116 9.499400 4.178026 5.373336 4.957433 5.118083 7.263166 6.500607 7.640932 6.950553 7.096274 7.493506 2.508036 5.016337 9.915423 9.382815 0.000000 5.452244 5.124784 7.532423 10.157847 5.735363 4.698252 5.897666 7.042208 3.449672 5.121636 6.446812 7.325216 8.261874 6.179998 3.918837 2.174529 8.702055 9.505330 3.439960 1.095658 9.707016 2.180727 8.073349 9.572578 5.129039 6.818234 4.185489 5.660160 7.295648 6.889499 6.613215 8.358187 6.278497 6.132314 5.015167 2.507933 9.100383 10.431101 4.347971 0.000000 7.047552 6.074191 6.471075 6.046719 5.450508 6.328187 6.242728 3.954497 7.810490 7.136976 6.202994 3.446847 3.444205 7.118302 8.579714 8.654766 2.183859 2.182824 9.980487 10.043269 1.095745 10.645706 5.009966 5.030378 7.306623 6.171005 8.109723 7.239514 5.275898 7.008956 4.349272 4.342630 8.176725 6.940020 8.203753 8.337632 2.515446 2.516079 10.649969 10.754620 0.000000 6.641849 6.168257 8.408579 11.200103 6.356426 5.438664 6.210315 7.818583 3.941508 5.942775 7.070846 8.491979 8.764714 7.244015 3.443095 3.443606 9.897551 10.132867 2.180925 2.182477 10.649832 1.095679 9.042095 10.446122 5.212403 6.828242 5.070470 6.025882 8.058957 7.284826 8.035462 8.549029 7.258569 7.549771 4.349612 4.350693 10.506523 10.895375 2.513568 2.514357 11.738496 0.000000 6.886215 3.128499 2.123684 2.729330 4.695639 4.376040 6.203993 4.023915 5.600337 3.437094 6.815475 3.200978 4.805296 2.644950 6.596163 6.075390 3.354468 4.904706 7.809256 7.372548 4.262230 8.153133 1.109647 2.183530 6.794163 6.652062 4.376056 3.898561 6.509177 7.902525 3.031918 5.653740 3.587852 2.376135 6.593485 5.649110 3.314898 5.804442 8.634072 7.928261 4.822017 9.182794 0.000000 6.594814 2.685200 2.141118 3.438423 3.743619 3.593737 5.201076 3.111055 4.876937 3.002000 6.087077 2.943976 3.615808 2.870172 5.584952 5.734432 3.323756 3.925259 6.891034 7.010814 3.799849 7.518603 1.105912 2.192725 5.806987 5.423780 4.101760 2.977010 5.851868 7.104374 3.217484 4.256164 3.849762 3.193840 5.330559 5.615980 3.822058 4.719919 7.574676 7.772841 4.538145 8.571329 1.798212 0.000000 9.107995 5.006201 2.647107 2.130621 6.162492 5.976225 7.542677 5.449728 7.097370 4.758067 8.493215 5.247790 5.534921 4.082180 7.583701 7.952792 5.136977 5.421008 8.791276 9.109841 5.224618 9.492061 2.168336 1.110690 8.129957 7.576137 5.802564 4.463641 8.188633 9.467391 5.579363 6.037756 4.615418 4.593582 7.193578 7.885043 5.399775 5.860412 9.323236 9.859214 5.541417 10.475561 3.098657 2.519805 0.000000 8.595176 5.097657 3.368933 2.068014 6.022481 6.074092 7.402128 4.977447 7.403906 5.307105 8.057847 4.414190 5.055588 4.597644 8.122660 8.177713 3.899050 4.605300 9.426672 9.472249 4.004779 10.040858 2.168885 1.102898 8.157470 7.498835 6.378234 5.300692 7.556278 9.067065 4.807912 5.811257 5.361395 4.707047 7.804411 7.917179 3.945916 5.114077 10.079050 10.160528 4.125557 11.084512 2.519802 2.545393 1.801666 0.000000 9.610007 5.290273 2.326813 0.993273 7.127175 6.603412 8.638158 6.566118 7.574298 4.803690 9.467633 5.960278 7.086332 3.486503 8.316401 8.033262 5.922577 7.047382 9.377861 9.125821 6.490420 9.750604 2.526464 1.984365 9.116621 8.955074 5.631026 4.946005 9.216154 10.528243 5.861419 7.765289 3.700163 3.667550 8.232023 7.738133 5.796877 7.707369 10.060581 9.648990 6.787800 10.674221 2.840219 3.565562 2.445013 2.865346 0.000000 C20H23ClO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 323.6651999999998 AuxInfo=1/0/N:21,22,17,18,19,20,12,13,15,16,7,11,24,23,14,10,8,9,5,6,1,4,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,17.3,18.3,19.3,20.3/rA:47ClOOOC3C3CC3C3CCC3C3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s2s5;s5;s5;s6;s2;s1s7;s8;s8;s3s10;s9;s9;s12;s13;s15;s16;s17s18;s19s20;s3;s4s23;s7;s7;s10;s10;s11;s11;s12;s13;s14;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s24;s24;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2538618 0.1589747 0.1117260 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= 18915 NPrTT= 94967 LenC2= 16365 LenP2D= 50276. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 9.94D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 285 285 285 285 285 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1459.88360695541 -1459.97324670549 -0.089639750082 -1460.15902817451 -0.185781469022 -1460.16623056679 -0.007202392272 -1460.20590898705 -0.039678420260 -1460.20970103032 -0.003792043269 -1460.20980548792 -0.000104457603 -1460.20983847211 -0.000032984191 -1460.20990864713 -0.000070175019 -1460.20991462145 -0.000005974319 -1460.20991148926 0.000003132182 -1460.20991578852 -0.000004299256 -1460.20991583819 -0.000000049669 -1460.20991583962 -0.000000001432 -1460.20991583976 -0.000000000136 -1460.20991583976 -0.000000000004 -1460.20991584 16 1.453817389168e+03 -7.800201126709e+03 2.698077283911e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 281968 IEndB= 281968 NGot= 939524096 MDV= 939345499 LenX= 939345499 LenY= 939258622 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. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523328 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= 770000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.86D-14 1.00D-09 XBig12= 4.01D+02 7.71D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.86D-14 1.00D-09 XBig12= 7.59D+01 2.77D+00. 141 vectors produced by pass 2 Test12= 1.86D-14 1.00D-09 XBig12= 3.07D-01 3.79D-02. 141 vectors produced by pass 3 Test12= 1.86D-14 1.00D-09 XBig12= 1.00D-04 8.58D-04. 92 vectors produced by pass 4 Test12= 1.86D-14 1.00D-09 XBig12= 1.82D-08 1.53D-05. 5 vectors produced by pass 5 Test12= 1.86D-14 1.00D-09 XBig12= 2.60D-12 1.46D-07. 3 vectors produced by pass 6 Test12= 1.86D-14 1.00D-09 XBig12= 1.93D-15 2.34D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 664 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 235.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 272.340 -61.300 233.414 6.470 21.927 199.274 431.917 -127.569 390.491 18.142 66.019 432.418 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7911.200S 2017-11-22T19:15:49.000+01:00 -100.67770 -18.78739 -18.76606 -18.73890 -9.96257 -9.95418 -9.95312 -9.95244 -9.93219 -9.93077 -9.92854 -9.91941 -9.91914 -9.91891 -9.91870 -9.91802 -9.91695 -9.91679 -9.91590 -9.90940 -9.90889 -9.90821 -9.90673 -9.90315 -9.15632 -6.98192 -6.96859 -6.96837 -0.96010 -0.93441 -0.90346 -0.79178 -0.78385 -0.76610 -0.73572 -0.70352 -0.69585 -0.68625 -0.67581 -0.67105 -0.66046 -0.63389 -0.58083 -0.57140 -0.55737 -0.55469 -0.54555 -0.53624 -0.52943 -0.49878 -0.47842 -0.46985 -0.45285 -0.44159 -0.43940 -0.43269 -0.41812 -0.41364 -0.41114 -0.40679 -0.39843 -0.39672 -0.39104 -0.38601 -0.38416 -0.37561 -0.37314 -0.36906 -0.35981 -0.34890 -0.34390 -0.34046 -0.33074 -0.32462 -0.32385 -0.31954 -0.31407 -0.31121 -0.30146 -0.29056 -0.27229 -0.26424 -0.25885 -0.24654 -0.24382 -0.23937 -0.23775 -0.23152 -0.22611 -0.21166 -0.20097 -0.18811 -0.06518 -0.05056 -0.04676 -0.03950 -0.02003 -0.00001 0.04250 0.05256 0.07633 0.08056 0.08424 0.08926 0.09105 0.09586 0.10097 0.10737 0.11185 0.11424 0.12123 0.12589 0.13099 0.13254 0.13316 0.13675 0.14404 0.14674 0.14941 0.15198 0.15631 0.16016 0.17225 0.17404 0.17649 0.18146 0.18574 0.18773 0.19578 0.19663 0.20317 0.20700 0.21132 0.21173 0.21515 0.22102 0.23759 0.24038 0.24453 0.25052 0.26282 0.26939 0.27227 0.27620 0.28289 0.29033 0.29213 0.29467 0.30162 0.31307 0.31442 0.31648 0.32417 0.32875 0.33840 0.34188 0.34562 0.34948 0.35448 0.35492 0.35893 0.36377 0.36878 0.37187 0.37653 0.38077 0.38616 0.39120 0.39740 0.40368 0.40604 0.41077 0.42249 0.42533 0.43170 0.43354 0.43991 0.44550 0.45133 0.46281 0.46868 0.47693 0.48807 0.49362 0.50359 0.51466 0.52262 0.53666 0.54269 0.54947 0.56725 0.58011 0.58844 0.59686 0.60446 0.60846 0.60867 0.62648 0.62903 0.64291 0.64861 0.65376 0.65986 0.66413 0.67092 0.67715 0.72494 0.72787 0.73494 0.74923 0.75911 0.78567 0.80046 0.82337 0.83544 0.84309 0.87183 0.87701 0.88732 0.89226 0.90286 0.90822 0.91614 0.92360 0.92395 0.94651 0.94973 0.96491 0.96663 0.97809 0.99065 1.00162 1.01294 1.01731 1.02288 1.04639 1.05203 1.07157 1.08073 1.10334 1.10892 1.12267 1.12676 1.13031 1.14532 1.15118 1.15979 1.18155 1.18566 1.20099 1.21902 1.23604 1.24695 1.26130 1.27229 1.29262 1.30776 1.34150 1.35362 1.36849 1.39511 1.50192 1.50948 1.65795 1.74203 1.78169 5.92020 5.93533 5.94738 8.68309 22.29173 22.40317 22.46569 22.49822 22.51646 22.53618 22.54523 22.55634 22.56732 22.59185 22.60449 22.62023 22.64102 22.65310 22.66607 22.68127 22.69140 22.76644 22.77162 22.77952 41.49500 41.52616 41.55922 217.55782 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 Cl O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.075296 -0.293382 -0.297220 -0.449688 0.158225 0.108738 -0.520480 0.329313 0.269932 -0.240137 -0.585908 -0.369017 -0.421198 -0.309930 -0.389311 -0.380034 -0.241395 -0.237122 -0.229501 -0.228285 -0.249799 -0.237312 -0.223685 -0.335713 0.271113 0.211100 0.222394 0.225162 0.280605 0.261910 0.264381 0.227300 0.213575 0.199889 0.250051 0.258740 0.229743 0.224666 0.229915 0.231407 0.230986 0.232297 0.198210 0.228073 0.196733 0.211492 0.348463 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 Cl O O O C C C C C C C C C C C C C C C C C C C C -0.075296 -0.293382 -0.297220 -0.101225 0.158225 0.108738 -0.038267 0.329313 0.269932 0.207419 -0.043394 -0.104635 -0.193898 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