Gaussian 09 GINC-KIMIK2034 CBGUSER 000146672 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 320.2109999999998 0 1 AuxInfo=1/0/N:10,13,25,20,22,18,24,17,14,15,23,6,12,21,9,11,16,19,7,8,5,2,3,4,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:47OOOOOCCCC3CC3C3CC3C3C3C3C3C3CC3C3CC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s2s6;s7;s6;s1s9;s7;s8;s9;s11;s3s14;s12;s12;s4s15s16;s2;s5s17;s18;s3s4;s21s22;s5;s6;s7;s10;s10;s10;s13;s13;s13;s14;s15;s17;s18;s20;s20;s20;s22;s23;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20106.inp" -scrdir="/scratch/" chk=000146672.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000146672 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 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R49 R50 1 1 2 2 3 3 4 4 5 5 6 6 6 6 7 7 7 8 9 9 10 10 10 11 12 12 13 13 13 14 14 15 15 16 17 17 18 18 20 20 20 21 22 22 23 23 24 25 25 25 8 11 8 20 16 23 19 23 21 25 7 8 10 26 9 12 27 13 11 14 28 29 30 15 17 18 31 32 33 16 34 19 35 19 21 36 22 37 38 39 40 24 24 41 42 43 44 45 46 47 1.4392 1.3694 1.4314 1.4174 1.361 1.4422 1.3606 1.4421 1.3609 1.427 1.5595 1.5486 1.5371 1.0986 1.5215 1.5267 1.1005 1.5328 1.4109 1.4083 1.0942 1.095 1.0945 1.4006 1.3897 1.3897 1.0963 1.0965 1.0948 1.3804 1.0852 1.3775 1.085 1.3729 1.395 1.0868 1.3947 1.0863 1.0939 1.0948 1.0938 1.395 1.3949 1.0862 1.096 1.0961 1.0846 1.0953 1.0953 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 8 8 16 19 21 7 7 7 8 8 10 6 6 6 9 9 12 1 1 1 2 2 6 7 7 11 6 6 6 28 28 29 1 1 9 7 7 17 8 8 8 31 31 32 9 9 16 11 11 19 3 3 14 12 12 21 12 12 22 4 4 15 2 2 2 38 38 39 5 5 17 18 18 24 3 3 3 4 4 42 21 21 22 5 5 5 45 45 46 1 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 11 20 23 23 25 8 10 26 10 26 26 9 12 27 12 27 27 2 6 13 6 13 13 11 14 14 28 29 30 29 30 30 9 15 15 17 18 18 31 32 33 32 33 33 16 34 34 19 35 35 14 19 19 21 36 36 22 37 37 15 16 16 38 39 40 39 40 40 17 24 24 24 41 41 4 42 43 42 43 43 22 44 44 45 46 47 46 47 47 115.081 111.1558 100.9767 100.9744 117.0746 109.7596 110.2938 109.3477 112.7135 106.9258 107.6796 111.6934 111.0144 107.395 112.825 105.0177 108.5242 111.5034 109.6051 105.462 109.7687 108.3328 112.1182 120.7347 120.366 118.8789 111.2487 111.4775 111.3314 108.0547 106.6225 107.8946 123.1405 115.5413 121.3151 119.6302 119.6319 120.7378 110.5481 112.0702 112.1986 105.2568 108.6825 107.7822 118.5838 121.4026 120.0119 117.8236 121.1687 120.9978 125.8969 112.3641 121.7389 119.6306 121.1727 119.1945 119.6402 121.1426 119.2172 126.0284 112.3967 121.5724 111.3313 107.2308 113.4999 106.498 110.7721 107.1046 120.0178 119.9892 119.993 119.9977 119.9491 120.0532 113.2878 108.6877 108.6798 108.6817 108.6784 108.7388 120.0008 123.8494 116.1498 111.5499 111.5479 107.1636 112.2807 106.9713 106.973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 11 11 11 8 8 20 20 20 8 8 8 23 23 16 16 16 23 23 19 19 19 25 25 21 21 21 8 8 8 10 10 10 26 26 26 7 7 7 10 10 10 26 26 26 7 7 7 8 8 8 26 26 26 6 6 12 12 27 27 6 6 9 9 27 27 1 1 1 2 2 2 6 6 6 7 7 14 14 7 7 11 11 1 1 9 9 7 7 18 18 7 7 17 17 9 9 34 34 11 11 35 35 3 3 14 14 12 12 36 36 12 12 37 37 5 5 17 17 18 18 41 41 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 8 8 8 11 11 8 8 8 20 20 20 16 16 23 23 23 19 19 23 23 23 21 21 25 25 25 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 2 6 13 9 15 1 6 13 38 39 40 14 19 4 42 43 15 16 3 42 43 17 24 45 46 47 9 12 27 9 12 27 9 12 27 1 2 13 1 2 13 1 2 13 28 29 30 28 29 30 28 29 30 11 14 11 14 11 14 17 18 17 18 17 18 31 32 33 31 32 33 31 32 33 1 15 1 15 16 34 16 34 19 35 19 35 21 36 21 36 22 37 22 37 3 19 3 19 4 16 4 16 4 15 4 15 5 24 5 24 24 41 24 41 22 44 22 44 21 44 21 44 -66.9158 54.8351 175.7138 -23.5265 157.1083 -58.3477 179.9962 57.273 -77.6888 166.1877 48.1119 -179.7088 0.158 -0.2024 120.7091 -121.1041 -179.4877 -0.0614 0.1666 -120.7483 121.0691 179.9633 -0.0071 63.237 -63.2195 -179.9917 37.1834 164.0571 -77.4533 161.9525 -71.1738 47.3159 -79.8172 47.0565 165.5462 -61.7096 61.076 -178.4693 174.9314 -62.2831 58.1716 56.7987 179.5842 -59.9611 176.6786 -62.6349 57.9045 -60.2598 60.4268 -179.0339 57.4296 178.1162 -61.3444 -7.2637 174.3989 -133.1484 48.5142 108.8305 -69.507 -62.4059 117.5815 63.8433 -116.1693 179.7886 -0.224 -72.9411 44.1384 165.5633 167.5663 -75.3542 46.0707 46.2821 163.3616 -75.2135 -1.3531 177.9765 177.0087 -3.6617 -178.8797 0.6429 2.7523 -177.7251 -178.305 0.5573 2.3171 -178.8205 179.9716 -0.5829 -0.0157 179.4298 -179.9679 -0.0066 0.0193 179.9806 179.2298 -0.6254 -0.2996 179.8451 179.2757 -0.1018 0.4113 -178.9662 -0.0667 179.3888 179.8065 -0.738 -179.9659 0.0045 0.5776 -179.452 -0.0118 179.9841 -179.9738 0.0221 179.9732 -0.0196 0.0028 -179.99 0.0009 179.9942 -179.9951 -0.0017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 271 282 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= 96732 LenC2= 16342 LenP2D= 51051. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 2.18D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 271 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00012 0.00164 0.00191 0.00282 0.00374 0.00412 0.00822 0.01101 0.01308 0.01336 0.01477 0.01502 0.01888 0.02023 0.02144 0.02156 0.02157 0.02161 0.02164 0.02172 0.02183 0.02195 0.02200 0.02206 0.02216 0.02243 0.02335 0.02351 0.02775 0.03275 0.03620 0.04218 0.04726 0.05244 0.05451 0.05556 0.05565 0.05601 0.05777 0.06817 0.07575 0.07842 0.09831 0.10050 0.10112 0.10697 0.10744 0.11473 0.11556 0.11818 0.13179 0.14859 0.15158 0.15675 0.15882 0.15924 0.15979 0.15996 0.15998 0.15999 0.16000 0.16000 0.16002 0.16006 0.16013 0.16015 0.16058 0.16120 0.16242 0.16775 0.17748 0.19176 0.19932 0.21961 0.22608 0.23266 0.23497 0.23848 0.24092 0.24199 0.24728 0.24990 0.25075 0.25418 0.26578 0.27639 0.28050 0.28869 0.28957 0.29597 0.29874 0.30758 0.33030 0.33703 0.33840 0.33987 0.34032 0.34132 0.34169 0.34207 0.34226 0.34242 0.34268 0.34279 0.34329 0.34375 0.34401 0.34663 0.35169 0.35225 0.35247 0.35293 0.35389 0.35469 0.36416 0.36705 0.38025 0.39540 0.41243 0.41882 0.42301 0.42762 0.43364 0.44822 0.45127 0.46072 0.46472 0.47019 0.47212 0.47889 0.48335 0.49373 0.49821 0.52537 0.55175 RFO step: Lambda=-4.96398171D-08. 1 2 0.00044876 0.00000020 0.00000206 0.00000205 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 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 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 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 2.81767 2.67399 2.75735 2.77782 2.69543 2.80195 2.68304 2.81390 2.65636 2.76639 2.95567 2.92800 2.91551 2.09527 2.89775 2.89332 2.09575 2.89375 2.68253 2.69614 2.08656 2.08722 2.08514 2.68802 2.66941 2.68287 2.08436 2.08393 2.08281 2.63042 2.06581 2.63007 2.06292 2.66600 2.67363 2.07011 2.66638 2.07127 2.09266 2.08056 2.08875 2.67975 2.67100 2.07103 2.09315 2.07955 2.06713 2.09326 2.09338 2.07859 2.03441 2.02428 1.82443 1.82336 2.05224 1.91336 1.94897 1.89052 1.95291 1.84904 1.90535 1.93460 1.93843 1.85443 1.96819 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0.00000 -0.00006 0.00000 0.00000 -0.00004 -0.00001 -0.00004 0.00002 0.00004 0.00003 0.00004 0.00013 -0.00009 0.00019 -0.00003 -0.00015 0.00005 -0.00021 -0.00001 0.00001 -0.00015 0.00019 0.00003 -0.00007 -0.00001 -0.00004 0.00003 -0.00002 -0.00001 -0.00004 -0.00003 0.00008 0.00007 0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00001 2.81772 2.67387 2.75710 2.77788 2.69542 2.80186 2.68299 2.81386 2.65634 2.76641 2.95578 2.92813 2.91546 2.09526 2.89780 2.89317 2.09578 2.89374 2.68265 2.69610 2.08659 2.08722 2.08519 2.68803 2.66947 2.68291 2.08440 2.08399 2.08282 2.63046 2.06584 2.63013 2.06296 2.66605 2.67365 2.07012 2.66644 2.07128 2.09267 2.08061 2.08875 2.67975 2.67106 2.07105 2.09323 2.07957 2.06717 2.09326 2.09338 2.07864 2.03451 2.02418 1.82432 1.82326 2.05220 1.91337 1.94903 1.89049 1.95284 1.84907 1.90535 1.93455 1.93846 1.85430 1.96826 1.87716 1.88573 1.91254 1.91697 1.80498 1.84214 1.97990 2.00718 2.10912 2.10179 2.07178 1.94808 1.92628 1.92505 1.89114 1.87867 1.89300 2.14410 1.99624 2.14275 2.10512 2.10312 2.07484 1.92115 1.92415 1.92995 1.88174 1.90130 1.90470 2.06688 2.10050 2.11565 2.03504 2.10147 2.14667 2.23508 1.92203 2.12533 2.10542 2.11287 2.06469 2.10046 2.08589 2.09683 2.22932 1.92869 2.12432 1.94797 1.83589 1.93746 1.90841 1.91535 1.91717 2.00914 2.17028 2.10377 2.11082 2.09168 2.08068 1.87899 1.90672 1.90406 1.89770 1.90038 1.97369 2.07104 2.11928 2.09285 1.94428 1.94495 1.83445 1.91135 1.91362 1.91374 -1.21506 0.80102 2.95176 -0.27544 2.88087 -1.05465 -3.11786 0.95252 -1.24833 2.96714 0.89446 -3.00225 0.18073 -0.28150 1.77642 -2.34117 3.01782 -0.16805 0.27716 -1.78659 2.33920 -3.13062 0.00963 1.06887 -1.07151 3.14002 0.82814 3.03058 -1.20612 3.00256 -1.07818 0.96831 -1.18192 1.02052 3.06701 -1.08199 0.97825 -3.10884 3.02898 -1.19396 1.00213 0.95434 3.01458 -1.07251 3.02806 -1.15099 0.94047 -1.10293 1.00121 3.09267 0.93809 3.04223 -1.14950 -0.31962 2.85621 -2.50538 0.67045 1.70049 -1.40687 -1.16657 1.95867 1.01707 -2.14088 3.08940 -0.06855 -1.26475 0.80897 2.91680 2.94818 -1.26129 0.84655 0.82520 2.89892 -1.27643 0.02632 -3.13122 3.13426 -0.02328 3.12983 -0.02994 0.02174 -3.13802 3.13436 -0.01182 0.00748 -3.13870 3.12017 -0.04323 -0.00533 3.11446 -3.12230 0.01942 0.00322 -3.13825 -3.10156 -0.00568 0.05836 -3.12894 3.10239 0.00954 -0.03448 -3.12733 -0.00774 3.09270 -3.11101 -0.01057 -3.13958 0.00329 0.02322 -3.11709 0.00098 -3.13895 -3.14074 0.00251 -3.13926 -0.00302 0.00093 3.13716 -0.00305 -3.13937 3.13689 0.00057 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000006 0.002347 0.000449 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.585672e-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 R49 R50 1 1 2 2 3 3 4 4 5 5 6 6 6 6 7 7 7 8 9 9 10 10 10 11 12 12 13 13 13 14 14 15 15 16 17 17 18 18 20 20 20 21 22 22 23 23 24 25 25 25 8 11 8 20 16 23 19 23 21 25 7 8 10 26 9 12 27 13 11 14 28 29 30 15 17 18 31 32 33 16 34 19 35 19 21 36 22 37 38 39 40 24 24 41 42 43 44 45 46 47 1.491 1.415 1.4591 1.47 1.4264 1.4827 1.4198 1.4891 1.4057 1.4639 1.5641 1.5494 1.5428 1.1088 1.5334 1.5311 1.109 1.5313 1.4195 1.4267 1.1042 1.1045 1.1034 1.4224 1.4126 1.4197 1.103 1.1028 1.1022 1.392 1.0932 1.3918 1.0916 1.4108 1.4148 1.0955 1.411 1.0961 1.1074 1.101 1.1053 1.4181 1.4134 1.0959 1.1076 1.1005 1.0939 1.1077 1.1078 1.0999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 8 8 16 19 21 7 7 7 8 8 10 6 6 6 9 9 12 1 1 1 2 2 6 7 7 11 6 6 6 28 28 29 1 1 9 7 7 17 8 8 8 31 31 32 9 9 16 11 11 19 3 3 14 12 12 21 12 12 22 4 4 15 2 2 2 38 38 39 5 5 17 18 18 24 3 3 3 4 4 42 21 21 22 5 5 5 45 45 46 1 2 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 11 20 23 23 25 8 10 26 10 26 26 9 12 27 12 27 27 2 6 13 6 13 13 11 14 14 28 29 30 29 30 30 9 15 15 17 18 18 31 32 33 32 33 33 16 34 34 19 35 35 14 19 19 21 36 36 22 37 37 15 16 16 38 39 40 39 40 40 17 24 24 24 41 41 4 42 43 42 43 43 22 44 44 45 46 47 46 47 47 116.5633 115.983 104.5319 104.4706 117.5845 109.6276 111.6676 108.3187 111.8935 105.9422 109.1683 110.8446 111.064 106.2507 112.769 107.5527 108.0402 109.588 109.8334 103.4206 105.5454 113.4329 115.0024 120.8427 120.4252 118.7035 111.6179 110.3662 110.2956 108.3515 107.6417 108.4636 122.8477 114.3734 122.7733 120.6142 120.499 118.8804 110.0722 110.2455 110.5776 107.8186 108.9334 109.1342 118.423 120.3481 121.2205 116.596 120.4084 122.995 128.0596 110.127 121.7711 120.631 121.0613 118.2963 120.3477 119.5135 120.1388 127.7244 110.5093 121.7179 111.6154 105.1854 111.0125 109.3429 109.7353 109.8466 115.1156 124.3473 120.537 120.9421 119.8422 119.2156 107.6636 109.2444 109.0913 108.7296 108.8818 113.0873 118.6611 121.4216 119.9166 111.3996 111.4385 105.1072 109.508 109.6434 109.6506 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 11 11 11 8 8 20 20 20 8 8 8 23 23 16 16 16 23 23 19 19 19 25 25 21 21 21 8 8 8 10 10 10 26 26 26 7 7 7 10 10 10 26 26 26 7 7 7 8 8 8 26 26 26 6 6 12 12 27 27 6 6 9 9 27 27 1 1 1 2 2 2 6 6 6 7 7 14 14 7 7 11 11 1 1 9 9 7 7 18 18 7 7 17 17 9 9 34 34 11 11 35 35 3 3 14 14 12 12 36 36 12 12 37 37 5 5 17 17 18 18 41 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 8 8 8 11 11 8 8 8 20 20 20 16 16 23 23 23 19 19 23 23 23 21 21 25 25 25 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 2 6 13 9 15 1 6 13 38 39 40 14 19 4 42 43 15 16 3 42 43 17 24 45 46 47 9 12 27 9 12 27 9 12 27 1 2 13 1 2 13 1 2 13 28 29 30 28 29 30 28 29 30 11 14 11 14 11 14 17 18 17 18 17 18 31 32 33 31 32 33 31 32 33 1 15 1 15 16 34 16 34 19 35 19 35 21 36 21 36 22 37 22 37 3 19 3 19 4 16 4 16 4 15 4 15 5 24 5 24 24 41 24 41 22 44 22 44 21 44 21 -69.6071 45.908 169.1369 -15.7961 165.0473 -60.4351 -178.6507 54.572 -71.4761 170.053 51.2956 -172.0456 10.3142 -16.063 101.8483 -134.072 172.9392 -9.5871 15.8136 -102.4297 133.9578 -179.3707 0.5566 61.2373 -61.3926 179.9079 47.4455 173.6325 -69.1135 172.0335 -61.7795 55.4745 -67.721 58.466 175.72 -61.9985 56.0526 -178.1312 173.5447 -68.4041 57.412 54.6753 172.7265 -61.4574 173.4743 -65.9709 53.8619 -63.2137 57.3412 177.1739 53.7282 174.2831 -65.8842 -18.3096 163.6585 -143.5422 38.4259 97.4438 -80.588 -66.8346 112.2281 58.2787 -122.6586 177.0089 -3.9284 -72.4511 46.3661 167.1395 168.9244 -72.2585 48.515 47.295 166.1122 -73.1144 1.5146 -179.3991 179.5797 -1.334 179.3148 -1.7227 1.2413 -179.7961 179.5894 -0.6769 0.4321 -179.8342 178.7727 -2.4744 -0.3049 178.448 -178.896 1.1104 0.1828 -179.8108 -177.7138 -0.3201 3.3331 -179.2732 177.7624 0.5441 -1.9638 -179.1821 -0.4439 177.2072 -178.2585 -0.6074 -179.8805 0.1892 1.3328 -178.5975 0.0575 -179.848 -179.9489 0.1456 -179.8709 -0.177 0.0527 179.7466 -0.1751 -179.8737 179.7311 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 320.2109999999998 AuxInfo=1/0/N:10,13,25,20,22,18,24,17,14,15,23,6,12,21,9,11,16,19,7,8,5,2,3,4,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:47OOOOOCCCC3CC3C3CC3C3C3C3C3C3CC3C3CC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s2s6;s7;s6;s1s9;s7;s8;s9;s11;s3s14;s12;s12;s4s15s16;s2;s5s17;s18;s3s4;s21s22;s5;s6;s7;s10;s10;s10;s13;s13;s13;s14;s15;s17;s18;s20;s20;s20;s22;s23;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.372910 0.000000 5.466236 6.341884 0.000000 4.780650 6.157839 2.409146 0.000000 6.497229 7.588012 6.994517 7.929170 0.000000 2.442391 2.438561 6.232826 6.427320 5.301259 0.000000 2.941646 2.934222 4.981530 5.649619 4.908686 1.559500 0.000000 1.439244 1.431417 6.289821 5.980206 6.580709 1.548598 2.542268 0.000000 2.445067 3.157710 3.688665 4.129142 5.341007 2.549701 1.521458 2.799634 0.000000 3.816921 2.990878 7.491945 7.874730 5.860252 1.537064 2.541134 2.568832 3.873179 0.000000 1.369404 2.913895 4.103441 3.672626 6.095643 2.833832 2.549414 2.370153 1.410881 4.306080 0.000000 4.205017 4.415770 5.303652 6.364361 3.650776 2.543711 1.526707 3.881899 2.539250 3.123058 3.717609 0.000000 2.365825 2.403875 7.705990 7.123787 7.347183 2.556376 3.921129 1.532788 4.273739 3.049140 3.643085 5.079500 0.000000 3.704554 4.330955 2.441439 3.572844 5.526833 3.869932 2.542569 4.180465 1.408341 5.064542 2.427610 3.029112 5.667468 0.000000 2.343225 3.999114 3.569001 2.440004 6.857690 4.226388 3.843792 3.606237 2.450754 5.703317 1.400558 4.867772 4.690025 2.820291 0.000000 4.118071 5.076750 1.360972 2.271468 6.349474 4.939624 3.798411 4.940546 2.397711 6.256923 2.750890 4.336198 6.347944 1.380359 2.400555 0.000000 4.471104 5.272509 5.585943 6.474359 2.386932 3.104687 2.521928 4.410403 3.129630 3.842671 4.039597 1.389727 5.413729 3.581186 5.044228 4.663410 0.000000 5.427799 5.192345 5.830955 7.265325 4.150653 3.591205 2.521937 4.938919 3.575241 3.696895 4.886082 1.389713 6.134982 3.732046 5.994768 5.075235 2.415964 0.000000 3.599667 4.945948 2.271328 1.360618 6.948031 5.080060 4.298632 4.716620 2.777267 6.519607 2.379087 5.085280 5.948082 2.404999 1.377503 1.372889 5.278262 6.038785 0.000000 2.790375 1.417397 6.817716 6.208024 8.793614 3.716011 4.232904 2.349987 4.103065 4.294645 3.460091 5.745264 2.768705 5.162803 4.154548 5.604802 6.519915 6.561265 5.185235 0.000000 5.850936 6.613700 6.342610 7.467388 1.360875 4.395486 3.805604 5.771191 4.423262 4.875205 5.385350 2.407143 6.695149 4.614941 6.292111 5.633986 1.394998 2.789778 6.371973 7.892399 0.000000 6.610746 6.549737 6.559378 8.162641 3.658464 4.751461 3.805430 6.184311 4.748871 4.760935 6.046160 2.407018 7.290551 4.732864 7.076892 5.979264 2.789841 1.394732 7.014839 7.926362 2.416172 0.000000 5.754586 6.886929 1.442150 1.442124 7.920943 7.005258 5.952529 6.801242 4.505951 8.374123 4.484308 6.436000 8.092085 3.521152 3.518455 2.163212 6.596474 7.119371 2.162888 7.106510 7.415240 7.883985 0.000000 6.788891 7.161728 6.792653 8.253358 2.386590 5.078255 4.306146 6.534785 5.093496 5.264721 6.254667 2.779439 7.533037 5.107358 7.204854 6.224463 2.416125 2.415902 7.160740 8.511663 1.395001 1.394943 8.019223 0.000000 7.916183 8.913561 7.990704 9.108612 1.426966 6.610981 6.165048 7.951265 6.649455 7.008271 7.480639 4.784288 8.700357 6.697293 8.210737 7.501201 3.671156 4.965259 8.195939 10.157028 2.378224 4.103046 8.961155 2.708351 0.000000 2.628910 3.359371 6.492595 6.573963 4.624790 1.098617 2.185000 2.143767 2.955404 2.143639 3.090100 2.682965 2.758190 4.230690 4.379793 5.210334 2.711463 3.896953 5.268702 4.486210 3.944356 4.836446 7.199683 4.855664 5.968401 0.000000 3.524275 2.739538 5.193326 6.029289 5.769371 2.160822 1.100454 2.894783 2.096070 2.644335 3.133922 2.146943 4.283476 2.836377 4.357753 4.107806 3.411746 2.568715 4.713979 4.055271 4.553896 3.961598 6.233657 4.771220 6.931223 3.059245 0.000000 4.124893 3.390524 8.384017 8.548597 6.381155 2.186056 3.504411 2.836209 4.707033 1.094179 4.892165 4.073876 2.720944 5.986473 6.252983 7.102980 4.571555 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AuxInfo=1/0/N:10,13,25,20,22,18,24,17,14,15,23,6,12,21,9,11,16,19,7,8,5,2,3,4,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:47OOOOOCCCC3CC3C3CC3C3C3C3C3C3CC3C3CC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s2s6;s7;s6;s1s9;s7;s8;s9;s11;s3s14;s12;s12;s4s15s16;s2;s5s17;s18;s3s4;s21s22;s5;s6;s7;s10;s10;s10;s13;s13;s13;s14;s15;s17;s18;s20;s20;s20;s22;s23;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.410614 0.000000 5.589001 6.603941 0.000000 4.905261 6.446335 2.399083 0.000000 6.772360 7.576478 6.737068 7.920294 0.000000 2.488301 2.396161 6.321211 6.520328 5.353945 0.000000 2.976135 2.813171 5.099386 5.751273 4.935112 1.564072 0.000000 1.491048 1.459128 6.495073 6.191980 6.719877 1.549429 2.544628 0.000000 2.489250 3.206989 3.789003 4.219188 5.303353 2.550402 1.533421 2.876202 0.000000 3.863561 2.978794 7.644234 8.016217 5.777664 1.542823 2.570710 2.561988 3.918958 0.000000 1.415015 3.017759 4.182249 3.758727 6.216026 2.859905 2.568737 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2.325875 1.419803 6.912425 5.108500 4.347650 4.854281 2.814425 6.598424 2.394368 5.153268 6.019757 2.448635 1.391776 1.410788 5.306189 6.207853 0.000000 2.943343 1.469959 7.157109 6.621902 8.941455 3.776299 4.175768 2.483782 4.223247 4.342474 3.667963 5.671478 2.987155 5.358454 4.454578 5.887023 6.633444 6.352630 5.508354 0.000000 6.142848 6.579161 6.255222 7.581551 1.405684 4.473546 3.861658 5.916993 4.457377 4.801911 5.561180 2.456358 6.897185 4.469354 6.496521 5.543818 1.414821 2.819273 6.450274 7.986103 0.000000 6.769644 6.340180 6.762922 8.397447 3.756431 4.769564 3.860227 6.196674 4.849410 4.645727 6.189675 2.455745 7.335892 4.813005 7.280961 6.105191 2.814934 1.410986 7.204673 7.750785 2.435441 0.000000 5.940941 7.289663 1.482726 1.489052 7.678896 7.141675 6.122509 7.086449 4.664699 8.574471 4.632242 6.551075 8.301719 3.665268 3.664554 2.300939 6.544049 7.388483 2.299936 7.636683 7.371167 8.124702 0.000000 7.047705 7.055773 6.865872 8.459696 2.497235 5.146758 4.386002 6.636369 5.188263 5.174128 6.446581 2.855067 7.679582 5.094233 7.445693 6.265716 2.459963 2.457546 7.327979 8.489488 1.418064 1.413433 8.131972 0.000000 8.232110 8.942189 7.793129 9.148344 1.463908 6.717696 6.267324 8.130848 6.687313 6.976518 7.655078 4.908820 8.934937 6.529000 8.395547 7.347661 3.721963 5.129648 8.221546 10.333477 2.454531 4.298406 8.756334 2.886445 0.000000 2.635074 3.335589 6.397800 6.498082 4.747232 1.108767 2.183073 2.138651 2.839122 2.175551 3.006057 2.764389 2.811519 4.078942 4.286281 5.047547 2.861499 3.997608 5.129687 4.591336 4.119594 4.972370 7.117741 5.039705 6.142360 0.000000 3.453674 2.480428 5.419504 6.156634 5.810145 2.155708 1.109024 2.809091 2.146406 2.726246 3.110440 2.150776 4.235002 2.986024 4.379696 4.234060 3.446537 2.601714 4.793721 3.793654 4.606983 4.010501 6.510270 4.845072 7.058438 3.068878 0.000000 4.183838 3.478044 8.509466 8.675891 6.281335 2.203335 3.538018 2.859731 4.745108 1.104161 4.952095 4.023100 2.794420 6.029225 6.322070 7.152961 4.533873 4.619741 7.275724 4.655887 5.474096 5.543568 9.340225 5.933501 7.452164 2.496311 3.771713 0.000000 4.200117 2.638137 7.874882 8.288341 6.627934 2.187771 2.869284 2.794157 4.217812 1.104510 4.683867 3.521508 3.386871 5.377626 6.085196 6.586919 4.536394 3.773571 6.883425 3.915267 5.523165 4.914180 8.850138 5.695566 7.790918 3.094677 2.573582 1.790827 0.000000 4.667590 3.930110 7.766394 8.414066 5.069644 2.186046 2.770348 3.518046 4.235680 1.103411 4.940587 2.659266 4.113712 5.247541 6.346286 6.539822 3.296238 2.969497 7.001016 5.347171 4.047059 3.784233 8.805249 4.267987 6.148081 2.554311 2.999898 1.781898 1.791481 0.000000 2.712908 3.433460 8.055390 7.458174 7.078282 2.765806 4.219204 2.172754 4.578815 3.273882 3.968969 5.196819 1.102998 5.969320 4.971677 6.640672 5.390174 6.304988 6.223623 4.046230 6.604084 7.366197 8.459602 7.512639 8.439818 2.536642 4.738939 2.803460 3.875371 4.141283 0.000000 2.491182 2.869588 8.053403 7.162546 8.425704 3.529400 4.708332 2.174786 4.798641 4.144590 3.895246 6.016616 1.102767 6.167909 4.680009 6.657087 6.481522 7.052246 6.033753 2.806941 7.814014 8.289763 8.332018 8.641708 9.839844 3.725280 4.938030 3.876306 4.327540 5.189825 1.782448 0.000000 3.348927 2.696600 8.672534 8.235891 8.006846 2.969531 4.364383 2.178557 5.019761 2.888428 4.590766 5.470203 1.102177 6.440161 5.723453 7.252470 6.060518 6.279785 6.952012 3.168281 7.266948 7.447964 9.219011 7.899703 9.328926 3.356854 4.465516 2.394073 2.986589 3.944843 1.794523 1.796577 0.000000 4.672232 5.024980 2.844771 4.495280 4.906269 4.266777 2.781741 4.957001 2.192416 5.292054 3.445213 2.691247 6.432295 1.093180 3.968556 2.170263 3.159520 3.218474 3.442743 6.044358 3.983188 4.024878 4.207437 4.370024 6.028304 4.513323 3.069873 6.279187 5.504103 5.208413 6.648621 6.972410 7.017929 0.000000 2.582450 4.542372 4.511908 2.862712 7.820898 4.855825 4.756493 4.043771 3.476307 6.340767 2.187915 5.917878 4.763231 3.966859 1.091649 3.452182 6.095585 7.133218 2.187118 4.537640 7.410529 8.279668 4.233424 8.419027 9.240513 4.817820 5.220749 6.737645 6.645869 7.014649 4.969019 4.459258 5.787670 5.060026 0.000000 4.227104 5.236641 5.304506 6.026634 2.549571 3.122309 2.783882 4.303131 2.969571 4.032473 3.718543 2.189119 5.242018 3.362990 4.618310 4.285443 1.095455 3.442731 4.821827 6.520236 2.161277 3.909813 6.163097 3.438690 4.010478 2.498213 3.841253 4.608983 4.883246 3.749238 4.888979 6.030168 5.848419 3.441161 5.423298 0.000000 5.666074 4.651046 6.332192 7.724017 5.317148 3.799310 2.761097 4.929763 3.907526 3.657260 5.185996 2.179476 6.186422 4.127544 6.367292 5.487057 3.432074 1.096070 6.453948 5.963751 3.915341 2.178365 7.680714 3.448487 6.203854 4.461385 2.334574 4.722047 3.495840 3.190521 6.524590 7.046537 6.209208 3.537424 7.323426 4.352564 0.000000 3.509363 2.141582 8.198193 7.546444 9.538562 4.224286 4.929685 2.873725 5.125323 4.549491 4.498610 6.378162 2.793900 6.348141 5.290198 6.897018 7.287705 7.056427 6.447131 1.107387 8.623252 8.425381 8.629197 9.141714 10.925149 4.968057 4.598991 4.613509 4.114737 5.621841 3.881939 2.460084 2.725574 7.031977 5.232674 7.141102 6.675445 0.000000 3.838237 2.054460 7.278604 6.921382 9.465324 4.439961 4.556972 3.367993 4.631936 4.873239 4.286185 5.996590 4.017689 5.586969 5.005045 6.119025 7.103219 6.475226 5.870864 1.100986 8.407343 7.880560 7.833035 8.761425 10.816889 5.369318 3.931272 5.313079 4.245111 5.795375 5.084337 3.894424 4.061160 6.165798 5.178419 7.121125 5.921451 1.801704 0.000000 2.569959 2.132536 6.657098 5.814774 9.030761 4.120011 4.424617 2.714826 4.086670 4.990341 3.228825 5.955677 3.229898 5.137920 3.710965 5.418856 6.781774 6.790374 4.816841 1.105321 8.177962 8.180916 6.948931 8.810338 10.460285 4.763514 4.219745 5.302833 4.741379 5.973106 4.166666 2.797417 3.717071 5.968797 3.624590 6.525030 6.507906 1.809608 1.805607 0.000000 7.695095 7.025822 7.488828 9.248667 4.657788 5.652413 4.736130 7.038912 5.756616 5.353317 7.119696 3.447096 8.173330 5.652880 8.209012 6.929675 3.910870 2.175075 8.087056 8.402190 3.428220 1.095943 8.903332 2.170496 4.957641 5.954215 4.689627 6.244622 5.461660 4.468151 8.268592 9.132497 8.189170 4.783033 9.221156 5.005695 2.506678 9.067399 8.420003 8.907153 0.000000 6.407366 7.968169 2.123199 2.122113 7.428931 7.539876 6.585500 7.590629 5.162419 8.987105 5.134918 6.854382 8.737757 4.177515 4.178983 2.908275 6.617102 7.750469 2.906711 8.401319 7.322710 8.355527 1.107645 8.174824 8.428896 7.360272 7.114056 9.707217 9.378653 9.149004 8.761627 8.802505 9.695295 4.657367 4.690279 6.145431 8.178045 9.353310 8.691672 7.707009 9.175140 0.000000 6.752879 7.933097 2.115850 2.118689 8.664577 8.012948 6.939143 7.880718 5.501032 9.417052 5.464733 7.403751 9.114411 4.462432 4.454838 3.134925 7.500786 8.132732 3.130684 8.154931 8.304195 8.873858 1.100451 8.967374 9.697065 8.076744 7.199918 10.214363 9.602943 9.669899 9.353276 9.084431 10.006265 4.919250 4.933711 7.189380 8.327632 9.170365 8.235418 7.446148 9.577071 1.842232 0.000000 8.117336 8.135880 7.647555 9.342200 2.790695 6.203656 5.479791 7.708098 6.250649 6.145276 7.505006 3.948875 8.706791 6.067098 8.459281 7.172671 3.458362 3.444523 8.274171 9.573953 2.196555 2.176372 8.909700 1.093881 2.585774 6.047730 5.914734 6.843662 6.664115 5.177386 8.491980 9.684943 8.899556 5.286437 9.434453 4.347613 4.345568 10.213246 9.831792 9.904076 2.493935 8.877950 9.724474 0.000000 8.686109 9.321007 7.547105 9.133705 2.133863 7.227255 6.552374 8.631755 6.887949 7.533596 7.958055 5.140520 9.571526 6.512530 8.627884 7.281382 4.090290 5.184074 8.286970 10.701002 2.779323 4.226331 8.572586 2.875905 1.107706 6.761761 7.256662 8.126659 8.253176 6.696456 9.165420 10.457555 9.979878 5.876165 9.537097 4.501911 6.213116 11.373732 11.096620 10.814642 4.753677 8.246253 9.440269 2.385709 0.000000 8.647593 9.141905 8.646226 10.004979 2.134391 6.882578 6.553934 8.363286 7.196092 6.895231 8.193894 5.146896 9.085159 7.171221 9.064370 8.115234 4.097887 5.187851 8.993063 10.574411 2.781043 4.225862 9.671846 2.871353 1.107767 6.354970 7.272543 7.304639 7.688502 5.967690 8.587631 10.054798 9.356713 6.638093 9.905078 4.521195 6.217374 11.097805 11.045195 10.806110 4.752099 9.409440 10.610859 2.374775 1.809337 0.000000 8.649410 9.591289 8.207761 9.404198 2.047491 7.322377 6.979998 8.663188 7.269154 7.668415 8.101848 5.727262 9.371727 7.118151 8.735433 7.799866 4.427469 6.107190 8.564062 10.944346 3.330648 5.364161 9.026876 3.959174 1.099941 6.619693 7.854160 8.050823 8.555898 6.903894 8.776468 10.231918 9.828562 6.723409 9.507765 4.473639 7.195392 11.509241 11.499047 10.997678 6.053942 8.578111 9.993836 3.679611 1.804454 1.804585 0.000000 0.2370541 0.1765526 0.1175855 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= 282 282 283 284 284 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 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= 96732 LenC2= 16273 LenP2D= 50644. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 2.67D-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= 283 283 284 284 284 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1149.50996519834 -1149.63380542165 -0.123840223308 -1149.85573708733 -0.221931665686 -1149.86251901429 -0.006781926955 -1149.89658476948 -0.034065755196 -1149.89810446780 -0.001519698314 -1149.89817459830 -0.000070130502 -1149.89819368276 -0.000019084466 -1149.89829788059 -0.000104197826 -1149.89830465939 -0.000006778802 -1149.89830193679 0.000002722597 -1149.89830547643 -0.000003539639 -1149.89830555811 -0.000000081675 -1149.89830555902 -0.000000000909 -1149.89830555921 -0.000000000191 -1149.89830555918 0.000000000029 -1149.89830556 16 1.146299563485e+03 -7.225672305203e+03 2.659311575733e+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. -6.53091078e-01 -1.38488340e-01 1.24215620e-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 8 8 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 0.008971553 -0.013769582 -0.019991022 -0.018466612 0.016586926 0.015976496 -0.000034027 0.024107803 0.011005632 0.017059729 0.014684013 -0.007754729 0.011678300 0.001200440 -0.033041993 0.002429957 0.000193186 0.014526116 0.002729992 -0.001913143 -0.001447468 -0.023568117 -0.032646926 -0.012112056 -0.004309026 -0.005517896 -0.001825761 0.001068291 -0.001377410 -0.001770774 -0.004372110 0.023923328 0.008312814 0.025806895 -0.009415955 -0.000010569 -0.002260378 0.000852781 -0.014616542 -0.004709650 -0.001962608 0.002031531 0.009429322 -0.002909733 -0.007524815 -0.033997160 -0.035669244 0.013257035 0.001069706 0.001755760 -0.014597331 -0.005309886 -0.000778499 0.016513404 -0.002334375 -0.043873848 -0.018679052 0.029969850 -0.007970124 0.015804355 -0.005058273 -0.000325552 0.012714794 -0.001097045 -0.000514764 0.005613485 0.027521720 0.067469496 0.006541813 -0.012557593 0.001191250 0.020861828 -0.012444394 0.007533495 -0.013996357 0.001360225 0.002837841 -0.005719086 -0.002056601 -0.004630243 0.005200373 0.000345503 -0.005869200 -0.003533320 0.003931252 -0.000678183 0.004789185 -0.005701115 0.004244927 0.000755082 -0.005254868 0.000037396 -0.002929454 0.004792842 0.002251333 0.000091435 -0.002420407 -0.001736668 0.004386466 -0.005672945 0.000479067 0.002762663 0.003082324 -0.003028346 -0.003354370 0.003036187 0.000648120 -0.004950318 0.004736126 -0.002774362 0.004291926 0.002940265 -0.007323735 -0.005640242 0.000723105 0.001425658 0.006563679 0.001274415 0.003650468 -0.007182263 -0.004108480 0.000757851 0.004964179 -0.003004866 0.004754372 -0.004946400 0.005406959 0.000444145 0.005086442 -0.004592334 0.002729812 -0.004713621 -0.002886213 0.003985909 0.007809427 -0.005788579 -0.003113905 0.006573796 0.002640534 0.000054549 -0.006096413 0.067469496 0.012549738 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1149.93492073309 -1149.93494270989 -0.000021976806 -1149.93494259863 0.000000111265 -1149.93494285632 -0.000000257691 -1149.93494288781 -0.000000031487 -1149.93494289658 -0.000000008778 -1149.93494289685 -0.000000000267 -1149.93494289682 0.000000000027 -1149.93494289686 -0.000000000040 -1149.93494290 9 1.144435842924e+03 -7.153452241913e+03 2.624617560504e+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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.802395 -18.799375 -18.789652 -18.780384 -18.767283 -10.009218 -10.006538 -9.961895 -9.961542 -9.956118 -9.955333 -9.949764 -9.934213 -9.912264 -9.909875 -9.909469 -9.909318 -9.906680 -9.904369 -9.904287 -9.903725 -9.895974 -9.895859 -9.890694 -9.878213 -1.017941 -0.976639 -0.965001 -0.933992 -0.919117 -0.785510 -0.774709 -0.744908 -0.709545 -0.683918 -0.680551 -0.675837 -0.657087 -0.630039 -0.628945 -0.623249 -0.596959 -0.570058 -0.556390 -0.551512 -0.539567 -0.518931 -0.501717 -0.478808 -0.472994 -0.459547 -0.456266 -0.443703 -0.433357 -0.431436 -0.415952 -0.412376 -0.410871 -0.406348 -0.395078 -0.391307 -0.389538 -0.381428 -0.379277 -0.365863 -0.363547 -0.361296 -0.354809 -0.349709 -0.344342 -0.340607 -0.330949 -0.330589 -0.323280 -0.317045 -0.314956 -0.311467 -0.307261 -0.297024 -0.294945 -0.292472 -0.279589 -0.275536 -0.270369 -0.252164 -0.237976 -0.220977 -0.216223 -0.202961 -0.191082 -0.166254 -0.038988 -0.030682 -0.024517 -0.010498 0.035668 0.045722 0.054464 0.060082 0.067555 0.081434 0.086939 0.091064 0.093239 0.098027 0.105602 0.107949 0.112263 0.113551 0.126914 0.130554 0.134267 0.138554 0.141345 0.142715 0.149668 0.152925 0.156640 0.163232 0.165152 0.169012 0.170577 0.176256 0.178674 0.181545 0.185036 0.191177 0.194938 0.197367 0.198682 0.204193 0.210461 0.220766 0.225433 0.230327 0.233225 0.236348 0.243628 0.245981 0.252821 0.254973 0.262030 0.267192 0.276284 0.277544 0.284655 0.287431 0.293280 0.298460 0.300417 0.305357 0.308097 0.313626 0.317885 0.326356 0.337087 0.340254 0.345295 0.351050 0.361176 0.363951 0.367178 0.376408 0.380553 0.385380 0.389817 0.395852 0.400138 0.406650 0.410146 0.414754 0.418182 0.419868 0.428440 0.435759 0.439917 0.448209 0.452098 0.455624 0.466942 0.474933 0.483381 0.489531 0.498179 0.506392 0.514852 0.524944 0.539330 0.550387 0.564343 0.571953 0.580423 0.598315 0.610118 0.613635 0.619493 0.621724 0.630006 0.647135 0.656672 0.676322 0.694753 0.727759 0.733049 0.741379 0.749230 0.764807 0.772541 0.780584 0.790502 0.799215 0.811500 0.815262 0.826876 0.845720 0.849603 0.857776 0.876594 0.885318 0.898212 0.918093 0.921753 0.930391 0.945368 0.956666 0.968572 0.975649 0.995404 1.000623 1.010127 1.026868 1.040928 1.045048 1.046887 1.057154 1.068495 1.077288 1.081689 1.087201 1.094553 1.095293 1.103952 1.112162 1.124587 1.129041 1.142316 1.159863 1.167262 1.187786 1.206700 1.211538 1.215695 1.233397 1.236659 1.268162 1.288521 1.314945 1.360855 1.373181 1.417600 1.439041 1.447129 1.506674 1.594359 1.725242 1.773849 1.787028 1.792360 1.899331 22.292799 22.385944 22.464922 22.487223 22.514169 22.542421 22.553391 22.565708 22.583564 22.589334 22.630039 22.641972 22.659322 22.687792 22.691604 22.716338 22.730903 22.756714 22.791999 22.804845 41.532352 41.560020 41.562494 41.567849 41.620879 29.116460 29.116499 29.116508 29.115235 29.117003 15.959613 15.961574 15.956497 15.953790 15.955161 15.953492 15.958336 15.958323 15.954789 15.956120 15.956668 15.954130 15.955599 15.954648 15.953479 15.953668 15.952612 15.954593 15.954473 15.956057 2.303758 2.364473 2.537729 2.813847 2.644549 1.542920 1.565546 1.513849 1.649436 1.650519 1.666910 1.705123 1.580272 1.534358 1.639211 1.613722 1.825481 1.472919 1.701709 1.674027 1.533817 1.615374 1.798302 1.554010 1.344651 1.443340 1.259355 1.378998 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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 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 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 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0.24223 0.51167 0.26757 0.51184 0.26911 0.51312 0.24237 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 O O 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 -0.277010 -0.285735 -0.269109 -0.266852 -0.272834 -0.162264 -0.344194 0.334005 0.352261 -0.772838 0.156010 0.543683 -0.791615 -0.503350 -0.530986 0.171596 -0.510170 -0.491030 0.200635 -0.524895 0.321551 -0.220257 -0.206144 -0.391724 -0.537297 0.254204 0.273637 0.221433 0.234501 0.241904 0.238061 0.238441 0.231218 0.272394 0.271026 0.266013 0.240911 0.213465 0.230795 0.237849 0.221237 0.227511 0.237536 0.242098 0.220766 0.219051 0.244511 0.00000 -7.72549880e-01 -3.16182036e-01 2.78249403e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9636 -0.8037 0.0707 2.1229 -125.3837 -131.7137 -146.6164 -9.2275 1.9348 -2.1976 9.1876 2.8576 -12.0451 -9.2275 1.9348 -2.1976 -124.0043 56.7252 11.8809 50.5715 43.9653 2.4911 -13.3773 2.8238 -23.5646 6.9849 -5766.3323 -4255.7687 -1045.9884 -325.5995 241.6281 192.1788 44.4355 60.2010 48.7193 -1653.2075 -1210.2896 -976.9611 -23.9934 77.2686 -0.9054 0 -1149.9349429 3.422E-9 1.182E-5 6.8307419,2.1245207,-8.9552626,-6.8604409,1.4384611,-1.6338552 C01 [X(C20H22O5)] -0.7725499 -0.316182 0.0278249 @ -0.000014677 -0.000013786 0.000033498 -0.000013010 0.000012465 -0.000018304 0.000012237 -0.000015067 -0.000004357 -0.000015328 -0.000016730 0.000020572 0.000008671 -0.000004029 -0.000000884 -0.000017396 -0.000006750 0.000000634 -0.000031288 0.000022618 0.000004425 0.000038139 -0.000004903 -0.000004171 -0.000007083 0.000017534 0.000012611 0.000020663 -0.000000198 -0.000003178 0.000030485 -0.000009588 -0.000023700 0.000036233 -0.000014481 0.000002605 -0.000014911 0.000002066 0.000003364 -0.000010757 -0.000023292 0.000005743 -0.000010332 -0.000013071 0.000006905 -0.000012099 0.000027516 0.000010208 -0.000006035 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-0.000009021 -0.000001424 0.000000800 -0.000000334 0.000000209 -0.000003259 -0.000000790 -0.000004858 -0.000005457 -0.000001896 0.000002559 -0.000014532 320.2109999999998 AuxInfo=1/0/N:10,13,25,20,22,18,24,17,14,15,23,6,12,21,9,11,16,19,7,8,5,2,3,4,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:47OOOOOCCCC3CC3C3CC3C3C3C3C3C3CC3C3CC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s2s6;s7;s6;s1s9;s7;s8;s9;s11;s3s14;s12;s12;s4s15s16;s2;s5s17;s18;s3s4;s21s22;s5;s6;s7;s10;s10;s10;s13;s13;s13;s14;s15;s17;s18;s20;s20;s20;s22;s23;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000146672 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C20H22O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 320.2109999999998 0 1 AuxInfo=1/0/N:10,13,25,20,22,18,24,17,14,15,23,6,12,21,9,11,16,19,7,8,5,2,3,4,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:47OOOOOCCCC3CC3C3CC3C3C3C3C3C3CC3C3CC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s2s6;s7;s6;s1s9;s7;s8;s9;s11;s3s14;s12;s12;s4s15s16;s2;s5s17;s18;s3s4;s21s22;s5;s6;s7;s10;s10;s10;s13;s13;s13;s14;s15;s17;s18;s20;s20;s20;s22;s23;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24730.inp" -scrdir="/scratch/" chk=000146672-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 000146672 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 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000375 0.000076 0.090968 0.019496 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.491566e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2234.4639050044 294 688 294 91 91 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 0 320.2109999999998 AuxInfo=1/0/N:10,13,25,20,22,18,24,17,14,15,23,6,12,21,9,11,16,19,7,8,5,2,3,4,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:47OOOOOCCCC3CC3C3CC3C3C3C3C3C3CC3C3CC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s2s6;s7;s6;s1s9;s7;s8;s9;s11;s3s14;s12;s12;s4s15s16;s2;s5s17;s18;s3s4;s21s22;s5;s6;s7;s10;s10;s10;s13;s13;s13;s14;s15;s17;s18;s20;s20;s20;s22;s23;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.410614 0.000000 5.589001 6.603941 0.000000 4.905260 6.446335 2.399083 0.000000 6.772361 7.576478 6.737068 7.920293 0.000000 2.488302 2.396162 6.321212 6.520328 5.353945 0.000000 2.976134 2.813171 5.099386 5.751272 4.935112 1.564072 0.000000 1.491049 1.459128 6.495074 6.191979 6.719878 1.549429 2.544628 0.000000 2.489249 3.206989 3.789003 4.219187 5.303353 2.550403 1.533421 2.876202 0.000000 3.863561 2.978794 7.644234 8.016217 5.777664 1.542822 2.570710 2.561988 3.918957 0.000000 1.415015 3.017759 4.182249 3.758726 6.216027 2.859906 2.568737 2.472344 1.419533 4.363997 0.000000 4.328240 4.265227 5.370236 6.478898 3.694703 2.551844 1.531082 3.906163 2.552032 3.060010 3.793439 0.000000 2.372339 2.500210 7.854508 7.271970 7.550292 2.598317 3.948740 1.531304 4.321907 3.085273 3.697271 5.142604 0.000000 3.768876 4.458985 2.533775 3.645582 5.269750 3.874465 2.569593 4.293731 1.426737 5.126129 2.448686 2.983157 5.742307 0.000000 2.384716 4.175788 3.646494 2.524088 6.989458 4.267199 3.894553 3.730795 2.494887 5.780197 1.422440 4.977347 4.748126 2.875427 0.000000 4.184306 5.266037 1.426360 2.325883 6.122851 4.952751 3.833664 5.076682 2.421502 6.327555 2.771257 4.333023 6.430453 1.391958 2.447842 0.000000 4.734543 5.256560 5.481658 6.543332 2.380324 3.181647 2.557819 4.556067 3.123678 3.800197 4.179665 1.412589 5.609816 3.394150 5.197595 4.536310 0.000000 5.529329 4.958762 6.060474 7.479736 4.221397 3.590939 2.562459 4.918809 3.668350 3.603632 4.991931 1.419713 6.145386 3.842206 6.156472 5.213899 2.438895 0.000000 3.651336 5.153296 2.325876 1.419803 6.912425 5.108500 4.347649 4.854281 2.814425 6.598423 2.394368 5.153268 6.019757 2.448635 1.391775 1.410789 5.306189 6.207853 0.000000 2.943344 1.469958 7.157109 6.621902 8.941455 3.776299 4.175769 2.483782 4.223247 4.342474 3.667964 5.671478 2.987155 5.358455 4.454579 5.887024 6.633444 6.352630 5.508354 0.000000 6.142848 6.579161 6.255222 7.581551 1.405685 4.473546 3.861657 5.916993 4.457378 4.801911 5.561180 2.456357 6.897184 4.469354 6.496521 5.543818 1.414822 2.819273 6.450273 7.986103 0.000000 6.769644 6.340181 6.762923 8.397447 3.756431 4.769564 3.860227 6.196674 4.849411 4.645727 6.189675 2.455745 7.335892 4.813006 7.280961 6.105191 2.814934 1.410986 7.204673 7.750785 2.435441 0.000000 5.940941 7.289663 1.482726 1.489053 7.678896 7.141676 6.122509 7.086449 4.664699 8.574471 4.632242 6.551075 8.301719 3.665268 3.664554 2.300939 6.544049 7.388483 2.299936 7.636683 7.371167 8.124702 0.000000 7.047705 7.055773 6.865872 8.459696 2.497235 5.146758 4.386002 6.636369 5.188263 5.174128 6.446581 2.855067 7.679582 5.094232 7.445693 6.265715 2.459963 2.457546 7.327979 8.489488 1.418064 1.413434 8.131971 0.000000 8.232110 8.942189 7.793128 9.148344 1.463908 6.717695 6.267324 8.130847 6.687314 6.976518 7.655078 4.908819 8.934936 6.529000 8.395547 7.347660 3.721963 5.129647 8.221545 10.333476 2.454531 4.298406 8.756334 2.886445 0.000000 2.635074 3.335590 6.397799 6.498081 4.747232 1.108767 2.183073 2.138651 2.839122 2.175551 3.006057 2.764389 2.811519 4.078941 4.286280 5.047547 2.861499 3.997608 5.129686 4.591336 4.119594 4.972370 7.117741 5.039705 6.142360 0.000000 3.453674 2.480428 5.419504 6.156634 5.810146 2.155708 1.109024 2.809091 2.146406 2.726246 3.110440 2.150776 4.235002 2.986024 4.379696 4.234060 3.446537 2.601714 4.793721 3.793654 4.606983 4.010501 6.510270 4.845072 7.058438 3.068878 0.000000 4.183838 3.478045 8.509466 8.675891 6.281335 2.203335 3.538019 2.859731 4.745109 1.104162 4.952095 4.023100 2.794420 6.029225 6.322071 7.152962 4.533873 4.619741 7.275724 4.655888 5.474097 5.543568 9.340226 5.933501 7.452164 2.496312 3.771713 0.000000 4.200117 2.638137 7.874882 8.288341 6.627934 2.187770 2.869284 2.794157 4.217811 1.104510 4.683867 3.521508 3.386871 5.377626 6.085196 6.586919 4.536394 3.773571 6.883424 3.915267 5.523164 4.914179 8.850138 5.695566 7.790917 3.094678 2.573583 1.790827 0.000000 4.667591 3.930111 7.766394 8.414066 5.069643 2.186046 2.770349 3.518046 4.235680 1.103412 4.940587 2.659266 4.113712 5.247541 6.346286 6.539822 3.296238 2.969497 7.001016 5.347171 4.047059 3.784233 8.805249 4.267987 6.148081 2.554312 2.999899 1.781898 1.791481 0.000000 2.712908 3.433460 8.055391 7.458173 7.078283 2.765806 4.219203 2.172753 4.578815 3.273882 3.968969 5.196819 1.102998 5.969320 4.971677 6.640672 5.390175 6.304989 6.223622 4.046229 6.604084 7.366197 8.459602 7.512639 8.439818 2.536642 4.738939 2.803461 3.875371 4.141283 0.000000 2.491182 2.869587 8.053403 7.162546 8.425704 3.529399 4.708332 2.174786 4.798641 4.144589 3.895246 6.016616 1.102767 6.167909 4.680009 6.657087 6.481521 7.052246 6.033753 2.806942 7.814014 8.289763 8.332018 8.641708 9.839844 3.725279 4.938030 3.876306 4.327540 5.189825 1.782446 0.000000 3.348928 2.696600 8.672534 8.235891 8.006847 2.969531 4.364384 2.178557 5.019761 2.888429 4.590766 5.470204 1.102177 6.440162 5.723454 7.252471 6.060518 6.279786 6.952012 3.168281 7.266949 7.447964 9.219012 7.899704 9.328926 3.356855 4.465517 2.394074 2.986590 3.944843 1.794522 1.796577 0.000000 4.672232 5.024981 2.844771 4.495279 4.906269 4.266778 2.781741 4.957001 2.192416 5.292054 3.445212 2.691247 6.432295 1.093180 3.968555 2.170262 3.159520 3.218475 3.442742 6.044359 3.983188 4.024879 4.207436 4.370025 6.028304 4.513323 3.069873 6.279188 5.504103 5.208414 6.648621 6.972410 7.017930 0.000000 2.582450 4.542373 4.511908 2.862711 7.820898 4.855826 4.756493 4.043771 3.476307 6.340767 2.187915 5.917878 4.763231 3.966859 1.091649 3.452182 6.095586 7.133218 2.187118 4.537641 7.410530 8.279668 4.233424 8.419027 9.240513 4.817820 5.220749 6.737646 6.645870 7.014649 4.969019 4.459259 5.787671 5.060026 0.000000 4.227104 5.236641 5.304506 6.026633 2.549571 3.122310 2.783882 4.303131 2.969572 4.032473 3.718543 2.189118 5.242018 3.362990 4.618310 4.285443 1.095455 3.442731 4.821827 6.520236 2.161277 3.909813 6.163097 3.438690 4.010477 2.498213 3.841254 4.608983 4.883246 3.749238 4.888980 6.030168 5.848420 3.441161 5.423299 0.000000 5.666074 4.651047 6.332192 7.724016 5.317147 3.799310 2.761098 4.929763 3.907526 3.657260 5.185996 2.179476 6.186422 4.127544 6.367292 5.487057 3.432074 1.096069 6.453947 5.963752 3.915340 2.178365 7.680713 3.448487 6.203853 4.461385 2.334574 4.722048 3.495840 3.190521 6.524590 7.046537 6.209209 3.537424 7.323426 4.352564 0.000000 3.509364 2.141581 8.198194 7.546444 9.538562 4.224286 4.929685 2.873725 5.125323 4.549490 4.498610 6.378162 2.793900 6.348141 5.290198 6.897019 7.287705 7.056427 6.447131 1.107386 8.623252 8.425381 8.629197 9.141714 10.925149 4.968057 4.598990 4.613509 4.114737 5.621841 3.881938 2.460084 2.725574 7.031977 5.232674 7.141102 6.675445 0.000000 3.838236 2.054460 7.278604 6.921381 9.465324 4.439961 4.556972 3.367993 4.631935 4.873238 4.286184 5.996590 4.017689 5.586969 5.005045 6.119025 7.103218 6.475226 5.870863 1.100986 8.407342 7.880559 7.833035 8.761424 10.816888 5.369317 3.931272 5.313079 4.245111 5.795375 5.084336 3.894425 4.061160 6.165798 5.178419 7.121125 5.921451 1.801704 0.000000 2.569959 2.132536 6.657099 5.814774 9.030761 4.120011 4.424617 2.714826 4.086670 4.990341 3.228826 5.955678 3.229898 5.137921 3.710966 5.418857 6.781775 6.790375 4.816841 1.105321 8.177963 8.180917 6.948932 8.810338 10.460285 4.763514 4.219745 5.302834 4.741379 5.973107 4.166666 2.797417 3.717071 5.968797 3.624591 6.525031 6.507906 1.809607 1.805607 0.000000 7.695094 7.025822 7.488827 9.248666 4.657788 5.652412 4.736129 7.038911 5.756616 5.353317 7.119696 3.447096 8.173330 5.652879 8.209011 6.929675 3.910869 2.175075 8.087055 8.402190 3.428220 1.095943 8.903332 2.170496 4.957641 5.954215 4.689627 6.244621 5.461659 4.468150 8.268592 9.132496 8.189171 4.783033 9.221155 5.005694 2.506677 9.067399 8.420003 8.907153 0.000000 6.407365 7.968169 2.123198 2.122113 7.428931 7.539876 6.585499 7.590629 5.162419 8.987104 5.134918 6.854382 8.737756 4.177514 4.178982 2.908275 6.617102 7.750469 2.906711 8.401319 7.322710 8.355526 1.107645 8.174823 8.428896 7.360271 7.114055 9.707217 9.378652 9.149003 8.761626 8.802505 9.695295 4.657365 4.690278 6.145430 8.178045 9.353309 8.691671 7.707010 9.175139 0.000000 6.752879 7.933097 2.115850 2.118690 8.664577 8.012949 6.939142 7.880717 5.501032 9.417051 5.464732 7.403752 9.114410 4.462432 4.454838 3.134924 7.500786 8.132732 3.130684 8.154931 8.304195 8.873858 1.100451 8.967374 9.697065 8.076744 7.199918 10.214363 9.602943 9.669898 9.353276 9.084431 10.006265 4.919249 4.933710 7.189380 8.327632 9.170365 8.235418 7.446149 9.577070 1.842232 0.000000 8.117337 8.135881 7.647555 9.342200 2.790696 6.203657 5.479792 7.708098 6.250650 6.145277 7.505007 3.948875 8.706791 6.067099 8.459281 7.172671 3.458362 3.444523 8.274171 9.573954 2.196555 2.176372 8.909700 1.093881 2.585774 6.047730 5.914735 6.843662 6.664115 5.177386 8.491981 9.684943 8.899557 5.286438 9.434454 4.347613 4.345568 10.213246 9.831791 9.904077 2.493936 8.877950 9.724474 0.000000 8.686109 9.321007 7.547105 9.133705 2.133864 7.227255 6.552374 8.631755 6.887949 7.533597 7.958055 5.140519 9.571526 6.512530 8.627883 7.281381 4.090290 5.184073 8.286969 10.701002 2.779323 4.226331 8.572585 2.875905 1.107707 6.761761 7.256663 8.126659 8.253176 6.696456 9.165420 10.457555 9.979879 5.876165 9.537097 4.501911 6.213115 11.373732 11.096619 10.814643 4.753677 8.246252 9.440269 2.385709 0.000000 8.647593 9.141905 8.646226 10.004979 2.134391 6.882577 6.553934 8.363285 7.196093 6.895231 8.193894 5.146896 9.085158 7.171221 9.064369 8.115234 4.097888 5.187851 8.993063 10.574411 2.781043 4.225862 9.671846 2.871353 1.107767 6.354970 7.272544 7.304639 7.688502 5.967689 8.587631 10.054797 9.356713 6.638093 9.905078 4.521194 6.217374 11.097805 11.045195 10.806110 4.752100 9.409439 10.610859 2.374776 1.809338 0.000000 8.649409 9.591289 8.207760 9.404197 2.047491 7.322376 6.979997 8.663188 7.269154 7.668415 8.101848 5.727262 9.371726 7.118150 8.735432 7.799865 4.427469 6.107190 8.564061 10.944346 3.330648 5.364162 9.026876 3.959174 1.099941 6.619693 7.854160 8.050824 8.555898 6.903894 8.776469 10.231917 9.828563 6.723409 9.507765 4.473638 7.195392 11.509241 11.499046 10.997679 6.053943 8.578110 9.993836 3.679612 1.804455 1.804585 0.000000 C20H22O5 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 0 320.2109999999998 AuxInfo=1/0/N:10,13,25,20,22,18,24,17,14,15,23,6,12,21,9,11,16,19,7,8,5,2,3,4,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:47OOOOOCCCC3CC3C3CC3C3C3C3C3C3CC3C3CC3CHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s2s6;s7;s6;s1s9;s7;s8;s9;s11;s3s14;s12;s12;s4s15s16;s2;s5s17;s18;s3s4;s21s22;s5;s6;s7;s10;s10;s10;s13;s13;s13;s14;s15;s17;s18;s20;s20;s20;s22;s23;s23;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2370541 0.1765526 0.1175855 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= 96732 LenC2= 16273 LenP2D= 50644. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 2.67D-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= 283 283 284 284 284 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1149.57490885603 -1149.67978802078 -0.104879164753 -1149.88987693655 -0.210088915768 -1149.90131814895 -0.011441212402 -1149.93266848448 -0.031350335523 -1149.93475491907 -0.002086434594 -1149.93486071918 -0.000105800110 -1149.93487841028 -0.000017691100 -1149.93493513735 -0.000056727072 -1149.93494041082 -0.000005273465 -1149.93493787316 0.000002537655 -1149.93494160427 -0.000003731109 -1149.93494167866 -0.000000074390 -1149.93494168003 -0.000000001370 -1149.93494168023 -0.000000000200 -1149.93494168030 -0.000000000068 -1149.93494168033 -0.000000000026 -1149.93494168 17 1.144435735331e+03 -7.153452229459e+03 2.624617647443e+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= 740000000 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= 1.85D-14 1.00D-09 XBig12= 3.97D+02 1.01D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.85D-14 1.00D-09 XBig12= 1.45D+02 2.29D+00. 141 vectors produced by pass 2 Test12= 1.85D-14 1.00D-09 XBig12= 7.50D-01 7.31D-02. 141 vectors produced by pass 3 Test12= 1.85D-14 1.00D-09 XBig12= 7.94D-04 3.00D-03. 96 vectors produced by pass 4 Test12= 1.85D-14 1.00D-09 XBig12= 7.62D-08 1.77D-05. 12 vectors produced by pass 5 Test12= 1.85D-14 1.00D-09 XBig12= 5.28D-12 2.44D-07. 3 vectors produced by pass 6 Test12= 1.85D-14 1.00D-09 XBig12= 3.09D-15 4.03D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-14 Solved reduced A of dimension 675 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 234.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 263.736 -2.734 254.168 -12.211 -5.890 184.548 435.383 -8.579 421.079 -53.528 -18.665 378.412 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8290.799S 2017-07-20T18:11:12.000+02:00 -18.80239 -18.79937 -18.78965 -18.78037 -18.76728 -10.00921 -10.00655 -9.96190 -9.96154 -9.95610 -9.95533 -9.94976 -9.93422 -9.91227 -9.90988 -9.90948 -9.90931 -9.90668 -9.90438 -9.90428 -9.90372 -9.89598 -9.89587 -9.89071 -9.87822 -1.01793 -0.97664 -0.96500 -0.93399 -0.91912 -0.78551 -0.77471 -0.74491 -0.70955 -0.68392 -0.68055 -0.67583 -0.65709 -0.63004 -0.62894 -0.62325 -0.59696 -0.57006 -0.55639 -0.55151 -0.53957 -0.51893 -0.50172 -0.47881 -0.47300 -0.45954 -0.45626 -0.44370 -0.43336 -0.43144 -0.41595 -0.41238 -0.41087 -0.40634 -0.39508 -0.39130 -0.38954 -0.38143 -0.37928 -0.36587 -0.36355 -0.36129 -0.35481 -0.34971 -0.34434 -0.34061 -0.33095 -0.33059 -0.32328 -0.31704 -0.31495 -0.31147 -0.30726 -0.29702 -0.29495 -0.29247 -0.27959 -0.27554 -0.27037 -0.25216 -0.23797 -0.22097 -0.21622 -0.20296 -0.19108 -0.16625 -0.03899 -0.03068 -0.02451 -0.01049 0.03567 0.04572 0.05446 0.06009 0.06755 0.08143 0.08693 0.09106 0.09323 0.09802 0.10560 0.10796 0.11227 0.11356 0.12691 0.13055 0.13427 0.13856 0.14134 0.14271 0.14966 0.15292 0.15663 0.16323 0.16515 0.16902 0.17058 0.17626 0.17868 0.18154 0.18504 0.19118 0.19494 0.19737 0.19868 0.20417 0.21048 0.22077 0.22543 0.23032 0.23325 0.23637 0.24366 0.24601 0.25282 0.25498 0.26202 0.26718 0.27628 0.27755 0.28465 0.28742 0.29327 0.29846 0.30041 0.30535 0.30808 0.31361 0.31789 0.32635 0.33708 0.34027 0.34529 0.35105 0.36119 0.36396 0.36718 0.37639 0.38053 0.38538 0.38980 0.39582 0.40015 0.40663 0.41016 0.41478 0.41817 0.41984 0.42844 0.43575 0.43994 0.44819 0.45211 0.45565 0.46695 0.47492 0.48340 0.48951 0.49820 0.50638 0.51488 0.52496 0.53931 0.55038 0.56437 0.57193 0.58043 0.59833 0.61010 0.61362 0.61949 0.62170 0.62999 0.64715 0.65667 0.67634 0.69473 0.72778 0.73306 0.74137 0.74925 0.76481 0.77258 0.78060 0.79049 0.79922 0.81150 0.81528 0.82688 0.84572 0.84960 0.85777 0.87659 0.88531 0.89817 0.91811 0.92176 0.93040 0.94536 0.95667 0.96857 0.97565 0.99539 1.00062 1.01012 1.02688 1.04090 1.04505 1.04689 1.05716 1.06851 1.07729 1.08170 1.08721 1.09456 1.09530 1.10396 1.11216 1.12460 1.12903 1.14230 1.15986 1.16722 1.18778 1.20668 1.21153 1.21569 1.23339 1.23665 1.26813 1.28850 1.31493 1.36086 1.37319 1.41759 1.43901 1.44712 1.50666 1.59435 1.72525 1.77386 1.78703 1.79236 1.89935 22.29280 22.38594 22.46492 22.48721 22.51417 22.54242 22.55339 22.56571 22.58357 22.58933 22.63003 22.64196 22.65932 22.68779 22.69160 22.71634 22.73090 22.75671 22.79199 22.80485 41.53236 41.56003 41.56250 41.56785 41.62089 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 O O 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 -0.277138 -0.285786 -0.269112 -0.266881 -0.272858 -0.162482 -0.344572 0.334009 0.352331 -0.772763 0.156116 0.543752 -0.791546 -0.503232 -0.530913 0.171455 -0.510063 -0.491069 0.200611 -0.524850 0.321520 -0.220244 -0.206077 -0.391724 -0.537272 0.254278 0.273702 0.221443 0.234512 0.241896 0.238094 0.238456 0.231267 0.272385 0.271021 0.265989 0.240962 0.213473 0.230803 0.237839 0.221237 0.227470 0.237543 0.242098 0.220760 0.219048 0.244511 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 O O O O O C C C C C C C C C C C C C C C C C C C C -0.277138 -0.285786 -0.269112 -0.266881 -0.272858 0.091796 -0.070870 0.334009 0.352331 -0.074912 0.156116 0.543752 -0.083728 -0.230847 -0.259892 0.171455 -0.244074 -0.250107 0.200611 0.157265 0.321520 0.000993 0.258937 -0.149626 0.147047 0.00000 -7.34969151e-01 -3.96673220e-01 9.18998581e-04 2.63735850e+02 -2.73435570e+00 2.54167890e+02 -1.22111111e+01 -5.89004382e+00 1.84547782e+02 -4.2559 0.0003 0.0004 0.0007 3.4820 6.9052 27.0774 32.2215 41.0425 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.0003 32.1422 41.0345 56.3917 80.0742 92.8980 98.3202 103.5768 128.2151 154.6002 173.2314 182.0873 192.2366 200.0421 207.5445 226.1760 240.6485 252.0942 264.0221 269.9696 281.4067 298.7057 310.0518 315.3534 332.4074 351.0983 398.5570 416.4171 436.6229 445.6143 469.8527 504.5843 514.3535 540.4570 561.7622 562.3874 615.8572 624.0296 652.4487 675.4170 683.0749 694.4234 700.9948 708.3690 738.9755 751.2470 770.6489 788.2265 802.8863 838.7169 849.5317 855.1471 866.1686 885.2825 889.8616 899.1605 906.7653 945.4540 968.0853 973.9353 983.8290 991.4497 1012.7586 1017.6511 1035.3779 1068.0461 1074.0714 1084.9003 1101.1921 1109.4660 1111.9881 1114.7526 1128.8737 1133.4783 1142.0550 1148.6633 1155.6413 1159.5148 1173.8039 1186.6210 1220.2203 1226.1015 1237.3369 1265.6332 1271.1785 1273.4668 1313.0059 1319.2400 1335.5404 1359.7309 1385.2771 1387.1669 1391.3125 1400.3244 1420.4085 1425.8125 1432.6263 1448.2152 1457.6899 1465.2059 1466.5395 1467.8182 1473.7204 1474.5859 1475.5206 1480.4770 1484.2413 1485.5130 1487.9949 1586.3072 1617.8429 1624.7689 1630.1335 2957.3065 2966.9742 2975.1326 2987.9785 2990.9545 2997.8824 3006.0489 3044.1648 3060.3300 3085.3769 3092.5600 3103.3357 3109.0384 3112.7257 3114.1951 3123.1911 3123.8092 3142.6617 3146.4031 3166.4745 3167.7095 3189.5623 4.8986 4.4532 4.5594 3.7751 3.7615 2.8825 3.1496 2.4064 2.7881 3.2456 4.4168 1.7920 2.3332 1.5664 1.4594 4.3401 3.9225 1.3728 1.8177 3.8134 3.5800 4.3603 1.9213 3.7840 3.8782 7.3116 4.7214 4.0868 3.8726 3.7677 3.6679 3.8278 4.6774 4.8789 5.7553 4.5228 5.5178 4.8453 7.1816 8.4399 5.3235 4.7673 4.3507 2.2194 4.3609 5.2593 3.6143 2.0307 2.9255 6.1835 3.0323 1.5919 1.8100 1.4876 1.5525 1.7986 2.9307 2.1266 1.3309 5.4317 5.7401 3.2698 5.6362 3.5921 1.8516 2.4677 1.5083 1.8136 1.9748 1.7928 1.2601 1.6425 1.1710 1.7708 1.8570 1.6891 2.0859 1.6118 1.6502 1.4649 1.3670 1.7122 2.2115 2.4039 4.4990 1.6661 1.5184 1.4868 1.4941 1.3052 1.3244 5.8239 1.2800 4.5555 7.0073 1.1421 1.3030 2.1456 1.0575 1.1321 1.0526 2.0101 1.0604 1.0939 2.3760 1.0574 1.0493 1.3726 1.0514 6.2140 6.6361 9.8325 8.5263 1.0331 1.0326 1.0810 1.0628 1.0356 1.0838 1.0363 1.1038 1.1016 1.0991 1.1002 1.0994 1.1077 1.1011 1.1003 1.0910 1.0946 1.0926 1.0922 1.0964 1.0925 1.0932 0.0021 0.0027 0.0045 0.0071 0.0142 0.0147 0.0179 0.0152 0.0270 0.0457 0.0781 0.0350 0.0508 0.0369 0.0370 0.1308 0.1338 0.0514 0.0747 0.1638 0.1670 0.2292 0.1088 0.2217 0.2525 0.5310 0.4419 0.4175 0.4350 0.4408 0.4771 0.5742 0.7291 0.8396 1.0701 0.8428 1.2330 1.1117 1.8012 2.2684 1.4635 1.3545 1.2596 0.6561 1.4031 1.7488 1.2647 0.7434 1.1111 2.5628 1.2894 0.6859 0.8001 0.6869 0.7243 0.8567 1.4198 1.1200 0.7349 3.0356 3.2735 1.8937 3.4060 2.1918 1.1695 1.6585 1.0252 1.2576 1.4109 1.3002 0.9180 1.2026 0.8792 1.3405 1.4270 1.3130 1.6413 1.2768 1.3396 1.2153 1.1992 1.5165 1.9949 2.2687 4.2833 1.5920 1.5423 1.5245 1.5702 1.4218 1.4974 6.6027 1.4598 5.2632 8.3296 1.3680 1.5756 2.6514 1.3239 1.4320 1.3338 2.5516 1.3570 1.4015 3.0478 1.3655 1.3619 1.7846 1.3715 9.2130 10.2338 15.2932 13.3492 5.3233 5.3554 5.6376 5.5907 5.4585 5.7391 5.5174 6.0268 6.0788 6.1647 6.1996 6.2384 6.3086 6.2856 6.2874 6.2698 6.2932 6.3577 6.3704 6.4767 6.4590 6.5527 0.0137 0.1033 0.7402 3.9227 1.2370 4.2779 5.0288 13.2374 0.8435 1.6175 2.7865 1.6936 4.9964 0.5833 1.3021 1.6387 0.2823 0.6024 0.6467 1.9066 2.0891 1.2249 0.7212 3.7945 0.8584 2.7154 15.2233 5.0660 3.9515 3.7965 8.4949 2.1214 0.9710 3.6696 5.3697 4.7621 0.7142 1.6058 0.4793 0.0876 4.6631 4.3715 3.0192 31.2835 22.1869 14.6444 23.8528 34.2537 59.1617 34.2420 76.0014 24.2891 18.5181 3.9803 28.2161 0.7652 49.4352 11.3663 0.6681 183.4979 0.1614 60.2714 33.7623 75.6490 90.0459 67.5951 4.7024 21.3404 83.6672 14.1862 0.1542 8.1263 3.9000 103.6866 68.8119 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