Gaussian 09 GINC-KIMIK2064 CBGUSER 000090863 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 276.2047999999998 0 1 AuxInfo=1/0/N:18,19,21,22,20,17,8,6,14,13,7,11,15,16,12,9,5,10,4,3,2,1/E:(1,2)/CRV:6.3,9.3,10.3,13.3,14.3,15.3,16.3,18.3,21.1,22.1/rA:48O1O1NNCCCCC3C3CC3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s4s5;s6;s8;s3s9;s4;s1s3;s9;s10;s13;s2s4;s14s15;s11;s11;s12;s15;s16;s5;s6;s6;s7;s7;s8;s8;s11;s13;s14;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s22;s22;s22;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3428.inp" -scrdir="/scratch/" chk=000090863.chk nprocshared=4 mem=3GB #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 000090863 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 11 11 11 12 13 13 14 14 15 15 16 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 12 16 5 10 12 7 11 16 6 7 23 8 24 25 26 27 9 28 29 10 13 14 18 19 30 20 15 31 17 32 17 21 22 33 34 35 36 37 38 39 40 41 42 46 47 48 43 44 45 1.2337 1.2341 1.4857 1.4511 1.4092 1.4525 1.4626 1.3978 1.5285 1.5332 1.0878 1.5175 1.0908 1.0988 1.0924 1.0972 1.5065 1.0955 1.0971 1.4141 1.4074 1.4067 1.526 1.5254 1.0936 1.5122 1.39 1.0885 1.3986 1.0828 1.3873 1.4904 1.5081 1.0872 1.097 1.0923 1.0898 1.0957 1.0953 1.0953 1.093 1.0925 1.095 1.0946 1.0953 1.0953 1.0943 1.0934 1.0925 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A90 5 5 10 7 7 11 3 3 3 6 6 7 5 5 5 8 8 24 4 4 4 5 5 26 6 6 6 9 9 28 8 8 10 3 3 9 4 4 4 18 18 19 1 1 3 9 9 15 10 10 17 13 13 17 2 2 4 14 14 15 11 11 11 34 34 35 11 11 11 37 37 38 12 12 12 40 40 41 15 15 15 46 46 47 16 16 16 43 43 44 3 3 3 4 4 4 5 5 5 5 5 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 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 10 12 12 11 16 16 6 7 23 7 23 23 8 24 25 24 25 25 5 26 27 26 27 27 9 28 29 28 29 29 10 13 13 9 14 14 18 19 30 19 30 30 3 20 20 15 31 31 17 32 32 17 21 21 4 22 22 15 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 46 47 48 47 48 48 43 44 45 44 45 45 116.1098 121.9872 121.8667 115.5048 122.2463 122.2488 110.6021 111.2993 107.6695 113.0315 103.8445 110.0117 111.2728 113.1797 108.6642 108.2187 108.8808 106.4423 110.6727 111.5981 107.3245 110.6923 110.2395 106.1612 111.8376 110.4713 108.5869 108.7939 109.8415 107.2011 122.5569 117.2093 120.2178 120.4489 121.877 117.651 110.2949 109.4443 110.6264 111.0519 109.3196 106.0272 125.6863 117.6187 116.663 120.894 119.4418 119.6639 121.5184 123.1481 115.2399 119.4533 120.2773 120.2661 123.9825 119.1942 116.8234 120.2528 119.1105 120.6274 109.12 113.8006 112.7747 105.9311 106.2449 108.4819 110.7974 110.6205 112.1709 107.8698 107.5828 107.6229 110.3892 110.7789 109.1485 111.189 107.8333 107.3882 110.0957 111.2116 111.0837 108.6427 108.7194 106.985 109.1638 110.987 109.8935 107.7462 108.7998 110.1914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D123 10 10 10 12 12 12 5 5 12 12 5 5 10 10 11 11 11 16 16 16 7 7 7 16 16 16 7 7 11 11 3 3 3 7 7 7 23 23 23 3 3 3 6 6 6 23 23 23 5 5 5 24 24 24 25 25 25 6 6 28 28 29 29 8 8 13 13 8 8 10 10 3 3 9 9 4 4 4 19 19 19 30 30 30 4 4 4 18 18 18 30 30 30 1 1 1 3 3 3 9 9 31 31 10 10 32 32 13 13 21 21 13 13 13 17 17 17 2 2 2 4 4 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 5 5 5 5 5 5 10 10 10 10 12 12 12 12 7 7 7 7 7 7 11 11 11 11 11 11 16 16 16 16 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 15 15 15 15 17 17 17 17 17 17 17 17 21 21 21 21 21 21 22 22 22 22 22 22 6 7 23 6 7 23 9 14 9 14 1 20 1 20 5 26 27 5 26 27 18 19 30 18 19 30 2 22 2 22 8 24 25 8 24 25 8 24 25 4 26 27 4 26 27 4 26 27 9 28 29 9 28 29 9 28 29 10 13 10 13 10 13 3 14 3 14 15 31 15 31 17 32 17 32 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 17 21 17 21 15 33 15 33 14 33 14 33 46 47 48 46 47 48 43 44 45 43 44 45 45.0192 -81.5055 157.852 -132.8284 100.647 -19.9955 -15.6903 162.5222 162.16 -19.6275 179.9954 2.1119 2.2714 -175.6122 59.9948 -176.2557 -60.3382 -119.9992 3.7503 119.6678 -119.1258 118.4145 1.9446 60.8681 -61.5915 -178.0614 150.0003 -30.0011 -29.9933 150.0053 -60.4425 177.4389 59.4286 65.1122 -57.0064 -175.0167 -175.6951 62.1863 -55.824 -173.8028 61.9285 -55.2255 61.0185 -63.2502 179.5959 -54.5475 -178.8162 64.0298 44.962 -76.3746 166.3304 169.9103 48.5737 -68.7213 -74.7806 163.8828 46.5878 -15.9423 165.5101 106.3587 -72.1888 -136.5832 44.8693 0.5632 -177.7232 179.0683 0.7819 178.812 -0.9897 0.2287 -179.573 -179.4777 -3.1635 -1.2174 175.0968 175.7926 -66.1462 57.9749 -62.6974 55.3638 179.4849 53.9458 172.007 -63.8719 -56.7731 -176.3525 63.4728 -178.7798 61.6409 -58.5338 62.5739 -57.0055 -177.1801 -111.5595 124.8356 6.7941 66.5005 -57.1044 -175.1459 -0.8364 179.8244 178.9647 -0.3745 0.6377 179.5428 -175.951 2.9541 0.4093 -178.479 179.7486 0.8603 88.0061 -151.5218 -32.4788 -91.3277 29.1444 148.1874 25.4416 144.0567 -93.8057 -154.5571 -35.942 86.1957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 272 288 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 48 48 48 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= 17020 NPrTT= 85618 LenC2= 15141 LenP2D= 47684. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 4.62D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 272 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00019 0.00122 0.00150 0.00326 0.00387 0.00423 0.00456 0.00727 0.00823 0.01041 0.01100 0.01321 0.01401 0.01419 0.01558 0.01732 0.01797 0.01971 0.02052 0.02085 0.02150 0.02193 0.02301 0.03299 0.03652 0.03873 0.03992 0.04518 0.04609 0.04803 0.04977 0.05453 0.05552 0.05583 0.05638 0.05688 0.05757 0.05788 0.06070 0.06234 0.06762 0.06881 0.06995 0.07061 0.07224 0.07264 0.07620 0.08227 0.08367 0.09618 0.09798 0.11693 0.12960 0.14397 0.14899 0.15307 0.15724 0.15931 0.15960 0.15969 0.15973 0.15994 0.16005 0.16014 0.16021 0.16042 0.16091 0.16128 0.16150 0.16333 0.16458 0.16676 0.17312 0.18492 0.20080 0.20920 0.22425 0.23212 0.23911 0.24037 0.24447 0.24776 0.24929 0.25162 0.25768 0.27129 0.28108 0.28709 0.29476 0.29781 0.30257 0.31001 0.31184 0.31420 0.31870 0.32719 0.33519 0.33787 0.33855 0.33930 0.34009 0.34038 0.34139 0.34199 0.34220 0.34250 0.34275 0.34309 0.34356 0.34383 0.34451 0.34479 0.34482 0.34542 0.34636 0.34726 0.34808 0.34860 0.34940 0.34997 0.35150 0.35316 0.35709 0.36487 0.36686 0.39096 0.40590 0.41111 0.41296 0.42766 0.45321 0.45531 0.45993 0.47085 0.49924 0.65682 0.83841 0.89378 RFO step: Lambda=-5.68324332D-09. 1 2 0.00049662 0.00000026 0.00000024 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 R49 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 A90 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 D123 2.39582 2.40592 2.82196 2.74131 2.66590 2.79115 2.84635 2.63772 2.91687 2.95691 2.07735 2.90989 2.08851 2.09080 2.07923 2.09805 2.87989 2.09394 2.09092 2.69404 2.67764 2.68949 2.92187 2.92393 2.09446 2.89751 2.66690 2.07609 2.65621 2.05858 2.68187 2.86911 2.89371 2.07272 2.08951 2.08107 2.08950 2.08907 2.08924 2.08053 2.08990 2.08881 2.07863 2.08984 2.09171 2.08577 2.07845 2.08913 2.08656 2.02661 2.11170 2.14412 2.02614 2.16574 2.08422 1.91345 1.90852 1.87589 2.01079 1.86896 1.88115 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0.00026 0.00001 -0.00003 -0.00001 -0.00006 0.00001 -0.00003 0.00003 -0.00001 -0.00003 0.00000 0.00001 0.00005 -0.00020 -0.00017 -0.00021 -0.00025 -0.00021 -0.00026 0.00021 0.00024 0.00024 0.00021 0.00024 0.00024 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00004 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00005 0.00006 0.00002 0.00001 -0.00001 -0.00001 -0.00006 0.00000 -0.00005 0.00000 0.00006 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00002 0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00002 -0.00003 -0.00002 0.00000 -0.00002 0.00002 -0.00002 0.00005 -0.00003 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00005 0.00002 0.00002 -0.00003 -0.00004 -0.00002 0.00000 0.00004 -0.00003 0.00000 -0.00004 0.00005 -0.00001 -0.00003 0.00004 0.00001 0.00006 -0.00007 0.00001 0.00000 0.00000 0.00000 0.00004 -0.00004 -0.00002 0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00008 0.00007 0.00001 0.00000 -0.00002 0.00002 0.00005 -0.00002 0.00000 -0.00001 0.00002 -0.00004 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00007 -0.00008 -0.00010 0.00007 0.00005 0.00004 0.00015 0.00010 0.00001 -0.00005 -0.00043 -0.00042 -0.00028 -0.00028 -0.00012 -0.00015 -0.00013 -0.00005 -0.00008 -0.00006 0.00019 0.00018 0.00018 0.00013 0.00011 0.00012 -0.00012 -0.00013 -0.00006 -0.00006 0.00000 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00000 0.00001 -0.00024 -0.00023 -0.00021 -0.00024 -0.00024 -0.00021 -0.00024 -0.00023 -0.00021 -0.00002 -0.00008 -0.00008 0.00000 -0.00006 -0.00006 -0.00001 -0.00007 -0.00007 0.00012 0.00006 0.00016 0.00010 0.00017 0.00011 -0.00019 -0.00013 -0.00013 -0.00007 0.00012 0.00013 0.00006 0.00007 0.00010 0.00007 0.00004 0.00001 -0.00012 -0.00011 -0.00010 -0.00007 -0.00006 -0.00006 -0.00014 -0.00013 -0.00013 0.00009 0.00009 0.00008 0.00003 0.00003 0.00003 0.00011 0.00011 0.00010 0.00055 0.00055 0.00048 0.00055 0.00055 0.00048 -0.00002 -0.00015 -0.00003 -0.00016 0.00000 -0.00006 0.00003 -0.00003 -0.00001 0.00005 0.00011 0.00017 0.00152 0.00153 0.00147 0.00139 0.00140 0.00134 0.00004 0.00005 0.00005 0.00005 0.00005 0.00006 2.39581 2.40591 2.82196 2.74130 2.66589 2.79113 2.84631 2.63773 2.91687 2.95692 2.07736 2.90989 2.08851 2.09079 2.07923 2.09806 2.87989 2.09394 2.09092 2.69398 2.67769 2.68954 2.92189 2.92394 2.09445 2.89750 2.66684 2.07609 2.65616 2.05859 2.68194 2.86910 2.89370 2.07272 2.08951 2.08106 2.08951 2.08907 2.08924 2.08053 2.08990 2.08880 2.07863 2.08983 2.09172 2.08578 2.07845 2.08913 2.08656 2.02662 2.11169 2.14412 2.02614 2.16574 2.08423 1.91345 1.90851 1.87588 2.01081 1.86894 1.88117 1.95572 1.91040 1.87458 1.93111 1.91640 1.87296 1.98161 1.92214 1.90959 1.91174 1.86967 1.86482 1.97646 1.92207 1.91203 1.89914 1.91033 1.83869 2.14066 2.06571 2.07666 2.08831 2.12017 2.07422 1.96029 1.95194 1.82917 1.95975 1.88499 1.86920 2.14395 2.08209 2.05714 2.14337 2.06007 2.07974 2.10635 2.08461 2.09199 2.04552 2.12312 2.11451 2.11982 2.09393 2.06918 2.12021 2.07516 2.08782 1.91640 1.92090 1.94202 1.89988 1.88776 1.89606 1.93728 1.91241 1.92851 1.88719 1.89895 1.89862 1.95929 1.97275 1.85707 1.89043 1.88611 1.89532 1.94439 1.94083 1.94745 1.86690 1.88285 1.87781 1.86478 1.95424 1.96912 1.89634 1.89281 1.88460 0.90206 -1.31797 2.92769 -2.19873 1.86441 -0.17310 -0.39684 2.71073 2.70312 -0.47250 3.06404 -0.07824 -0.03395 3.10695 1.15973 -2.97254 -0.92777 -2.11058 0.04034 2.08511 -2.07996 1.98128 -0.03789 1.18398 -1.03796 -3.05714 -3.13699 -0.01980 -0.12813 2.98906 -1.01942 3.11470 1.08662 1.14185 -1.00721 -3.03529 -3.04945 1.08468 -0.94341 -2.95291 1.17367 -0.84281 1.16640 -0.99020 -3.00669 -0.91874 -3.07535 1.19135 0.63421 -1.49658 2.77208 2.77155 0.64076 -1.37377 -1.44741 2.70498 0.69046 -0.12529 3.03560 2.01825 -1.10405 -2.26410 0.89678 -0.00927 -3.11773 3.11291 0.00445 3.12634 -0.02066 0.00332 3.13950 -3.11401 0.05084 -0.00618 -3.12452 3.05260 -1.13950 0.96323 -1.01281 1.07827 -3.10219 1.04417 3.13526 -1.04520 -0.94000 -3.02309 1.16833 3.12096 1.03787 -1.05390 1.05463 -1.02846 -3.12022 -1.93880 2.19968 0.12103 1.20345 -0.94124 -3.01989 -0.00909 3.12375 3.13796 -0.01238 0.00020 -3.13997 3.11844 -0.02174 0.00728 -3.13575 -3.12562 0.01454 2.25094 -1.95139 0.14535 -0.89974 1.18112 -3.00533 -0.00396 2.07029 -2.08245 -3.12153 -1.04728 1.08317 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.003091 0.000497 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.560311e-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 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 11 11 11 12 13 13 14 14 15 15 16 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 12 16 5 10 12 7 11 16 6 7 23 8 24 25 26 27 9 28 29 10 13 14 18 19 30 20 15 31 17 32 17 21 22 33 34 35 36 37 38 39 40 41 42 46 47 48 43 44 45 1.2678 1.2732 1.4933 1.4506 1.4107 1.477 1.5062 1.3958 1.5435 1.5647 1.0993 1.5398 1.1052 1.1064 1.1003 1.1102 1.524 1.1081 1.1065 1.4256 1.4169 1.4232 1.5462 1.5473 1.1083 1.5333 1.4113 1.0986 1.4056 1.0894 1.4192 1.5183 1.5313 1.0968 1.1057 1.1013 1.1057 1.1055 1.1056 1.101 1.1059 1.1054 1.1 1.1059 1.1069 1.1037 1.0999 1.1055 1.1042 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A90 5 5 10 7 7 11 3 3 3 6 6 7 5 5 5 8 8 24 4 4 4 5 5 26 6 6 6 9 9 28 8 8 10 3 3 9 4 4 4 18 18 19 1 1 3 9 9 15 10 10 17 13 13 17 2 2 4 14 14 15 11 11 11 34 34 35 11 11 11 37 37 38 12 12 12 40 40 41 15 15 15 46 46 47 16 16 16 43 43 44 3 3 3 4 4 4 5 5 5 5 5 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 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 10 12 12 11 16 16 6 7 23 7 23 23 8 24 25 24 25 25 5 26 27 26 27 27 9 28 29 28 29 29 10 13 13 9 14 14 18 19 30 19 30 30 3 20 20 15 31 31 17 32 32 17 21 21 4 22 22 15 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 46 47 48 47 48 48 43 44 45 44 45 45 116.1162 120.9914 122.849 116.0895 124.0875 119.417 109.6324 109.35 107.4806 115.2099 107.0838 107.782 112.0542 109.4573 107.406 110.6437 109.8018 107.3137 113.537 110.1304 109.4101 109.5363 107.125 106.846 113.2442 110.1253 109.5524 108.8102 109.4552 105.3493 122.6497 118.3575 118.9837 119.6501 121.478 118.8439 112.3137 111.8364 104.8028 112.2869 108.0042 107.0986 122.8396 119.2929 117.8675 122.8063 118.0354 119.1576 120.6853 119.441 119.8603 117.1992 121.6427 121.1562 121.4565 119.9736 118.5552 121.4791 118.8952 119.6257 109.8023 110.0588 111.2698 108.854 108.161 108.636 110.9978 109.5729 110.4957 108.1279 108.8022 108.7822 112.2636 113.0264 106.4018 108.3133 108.0674 108.5927 111.4024 111.2025 111.581 106.9662 107.8781 107.593 106.8429 111.9688 112.8229 108.6528 108.4509 107.9799 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D122 10 10 10 12 12 12 5 5 12 12 5 5 10 10 11 11 11 16 16 16 7 7 7 16 16 16 7 7 11 11 3 3 3 7 7 7 23 23 23 3 3 3 6 6 6 23 23 23 5 5 5 24 24 24 25 25 25 6 6 28 28 29 29 8 8 13 13 8 8 10 10 3 3 9 9 4 4 4 19 19 19 30 30 30 4 4 4 18 18 18 30 30 30 1 1 1 3 3 3 9 9 31 31 10 10 32 32 13 13 21 21 13 13 13 17 17 17 2 2 2 4 4 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 5 5 5 5 5 5 10 10 10 10 12 12 12 12 7 7 7 7 7 7 11 11 11 11 11 11 16 16 16 16 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 15 15 15 15 17 17 17 17 17 17 17 17 21 21 21 21 21 21 22 22 22 22 22 6 7 23 6 7 23 9 14 9 14 1 20 1 20 5 26 27 5 26 27 18 19 30 18 19 30 2 22 2 22 8 24 25 8 24 25 8 24 25 4 26 27 4 26 27 4 26 27 9 28 29 9 28 29 9 28 29 10 13 10 13 10 13 3 14 3 14 15 31 15 31 17 32 17 32 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 17 21 17 21 15 33 15 33 14 33 14 33 46 47 48 46 47 48 43 44 45 43 44 51.6883 -75.5096 167.7503 -125.9822 106.8199 -9.9202 -22.7461 155.3077 154.8769 -27.0694 175.581 -4.4588 -1.9291 178.0311 66.4544 -170.3058 -53.1501 -120.9241 2.3157 119.4713 -119.1839 113.5092 -2.1813 67.8295 -59.4774 -175.1679 -179.7293 -1.1269 -7.3382 171.2642 -58.4087 178.4605 62.259 65.4231 -57.7077 -173.9092 -174.7217 62.1475 -54.054 -169.1757 67.2596 -48.2777 66.8438 -56.7209 -172.2582 -52.6265 -176.1912 68.2715 36.3391 -85.7429 158.8333 158.7979 36.716 -78.7078 -82.9299 154.9881 39.5643 -7.1851 173.9238 115.628 -63.2631 -129.7333 51.3756 -0.5204 -178.6254 178.3641 0.259 179.119 -1.1911 0.1863 179.8762 -178.4254 2.9088 -0.3563 -179.0222 174.908 -65.2823 55.1949 -58.0257 61.784 -177.7389 59.8348 179.6445 -59.8783 -53.8631 -173.2152 66.9359 178.8156 59.4635 -60.3854 60.4193 -58.9328 -178.7817 -111.1168 126.0008 6.907 68.9216 -53.9608 -173.0546 -0.5197 178.9864 179.7937 -0.7002 0.0114 -179.904 178.6716 -1.2438 0.4173 -179.6678 -179.0913 0.8235 128.8823 -111.8939 8.2438 -51.6311 67.5928 -172.2695 -0.2295 118.6162 -119.3184 -178.8532 -60.0075 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 276.2047999999998 AuxInfo=1/0/N:18,19,21,22,20,17,8,6,14,13,7,11,15,16,12,9,5,10,4,3,2,1/E:(1,2)/CRV:6.3,9.3,10.3,13.3,14.3,15.3,16.3,18.3,21.1,22.1/rA:48O1O1NNCCCCC3C3CC3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s4s5;s6;s8;s3s9;s4;s1s3;s9;s10;s13;s2s4;s14s15;s11;s11;s12;s15;s16;s5;s6;s6;s7;s7;s8;s8;s11;s13;s14;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s22;s22;s22;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.005496 0.000000 2.352838 5.790795 0.000000 5.815237 2.324893 3.766698 0.000000 3.690416 4.410295 1.485683 2.456109 0.000000 4.707500 4.210966 2.478254 2.993887 1.528512 0.000000 4.527719 3.595510 2.492509 1.452451 1.533160 2.553550 0.000000 5.156000 4.575539 2.960251 3.696703 2.514404 1.517498 3.080200 0.000000 4.284786 5.773834 2.486957 4.505367 2.845241 2.504638 3.446973 1.506526 0.000000 2.904373 6.274081 1.451060 4.536644 2.492057 2.862902 3.221353 2.561668 1.414094 0.000000 6.057699 2.934320 4.294119 1.462630 2.964639 3.597177 2.465437 4.696907 5.530357 5.373259 0.000000 1.233658 6.843322 1.409160 4.654136 2.532002 3.670626 3.446546 4.336127 3.764783 2.500073 4.848819 0.000000 5.215293 6.705357 3.775322 5.697925 4.243093 3.785963 4.678523 2.487847 1.407404 2.446168 6.832863 4.933286 0.000000 2.772514 7.542998 2.498055 5.752513 3.789006 4.264484 4.352406 3.822000 2.413457 1.406697 6.594145 2.966031 2.775463 0.000000 5.134084 7.906462 4.283919 6.704306 5.107833 4.927519 5.518989 3.782747 2.433473 2.832951 7.820175 5.174725 1.389997 2.415747 0.000000 7.001397 1.234105 4.831613 1.397775 3.557495 3.657404 2.495968 3.960591 4.944480 5.303762 2.504968 5.881962 5.919508 6.505052 7.019282 0.000000 4.071672 8.271059 3.783101 6.723093 4.921992 5.115798 5.378924 4.299074 2.794862 2.447807 7.713226 4.356396 2.398597 1.398569 1.387346 7.269138 0.000000 6.858278 2.911092 4.999962 2.452830 3.566621 3.620180 3.527607 4.838914 5.948281 6.012736 1.526020 5.626357 7.227389 7.347480 8.358730 3.048624 8.407763 0.000000 7.107052 3.320137 5.547520 2.439583 4.341061 5.080328 3.510034 6.059502 6.836815 6.625017 1.525404 5.960986 8.087064 7.743924 9.018064 3.037541 8.862204 2.515541 0.000000 2.353323 6.776627 2.486915 4.563137 2.876587 4.110771 3.699758 5.161485 4.949348 3.848373 4.294001 1.512151 6.236408 4.469480 6.621794 5.929767 5.861574 5.035341 5.272159 0.000000 6.498739 9.007518 5.774356 8.013336 6.556820 6.259548 6.889968 4.982492 3.798334 4.323397 9.196999 6.634899 2.498515 3.782936 1.490447 8.175530 2.496105 9.697795 10.366707 8.097501 0.000000 7.277872 2.369206 5.180936 2.476021 4.211828 4.376999 2.932235 4.192236 4.895651 5.331654 3.794435 6.300760 5.604777 6.333546 6.577395 1.508129 6.894837 4.537842 4.132858 6.617824 7.584010 0.000000 3.821794 4.635244 2.090857 2.669779 1.087816 2.077363 2.162267 3.400985 3.829520 3.361288 2.590619 2.596174 5.236882 4.575410 6.075692 3.934938 5.799170 3.065303 3.987488 2.352619 7.538749 4.855800 0.000000 5.675024 3.421613 3.446612 2.701047 2.199702 1.090783 2.827928 2.127822 3.425384 3.913531 3.182343 4.564872 4.597475 5.319004 5.835219 3.146192 6.130886 2.863873 4.635025 4.748354 7.095394 4.119828 2.460275 0.000000 4.591772 5.139559 2.705400 3.950622 2.149145 1.098846 3.485917 2.142304 2.862697 3.098606 4.288501 3.655406 4.064131 4.403681 5.119712 4.690621 5.255794 4.103308 5.810787 4.059641 6.433261 5.473422 2.354918 1.753795 0.000000 4.822446 3.772950 2.770336 2.114456 2.174259 2.839909 1.092367 2.784626 2.980632 2.986044 3.409105 3.903270 4.005036 4.005804 4.823084 2.606654 4.817603 4.382090 4.324390 4.484125 6.103904 2.478996 3.070537 3.202862 3.844438 0.000000 4.264064 4.309306 2.713776 2.064609 2.172177 3.498363 1.097212 4.061341 4.156275 3.601071 2.697103 3.268582 5.352433 4.492947 5.987996 3.177422 5.618544 4.036276 3.404456 3.366333 7.372071 3.474761 2.530653 3.834355 4.304432 1.750531 0.000000 5.812401 3.885867 3.546104 3.319311 2.901948 2.160015 2.898588 1.095475 2.129099 3.171592 4.539965 4.951078 2.848324 4.350258 4.135951 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10.314105 8.210280 0.000000 7.343472 2.431825 5.112135 2.517245 4.113185 4.155001 2.958202 3.974750 4.615407 5.141816 3.904090 6.333897 5.240204 6.127824 6.226098 1.531284 6.596727 4.607919 4.432686 6.705377 7.218970 0.000000 3.821914 4.843342 2.103479 2.722140 1.099286 2.141933 2.169658 3.479068 3.887356 3.395159 2.765614 2.562398 5.299705 4.594715 6.157103 3.995842 5.829422 3.210071 4.175288 2.321966 7.650826 4.777805 0.000000 5.625656 4.098749 3.437885 2.875142 2.177258 1.105191 2.856697 2.189189 3.483722 3.952022 3.556010 4.510408 4.686608 5.372572 5.945608 3.364640 6.200974 3.392340 5.038935 4.713899 7.243179 3.826496 2.482022 0.000000 4.483901 5.776441 2.712377 4.126557 2.151365 1.106401 3.542272 2.179347 3.002718 3.220823 4.635145 3.560054 4.260193 4.569973 5.367080 4.919977 5.463425 4.572076 6.163391 3.982698 6.720767 5.253617 2.396887 1.781399 0.000000 4.931716 3.910505 2.797042 2.123861 2.193273 2.853946 1.100283 2.836170 2.901374 2.912477 3.463084 3.993407 3.867617 3.885412 4.670316 2.641214 4.645370 4.507626 4.364754 4.592897 5.968743 2.437988 3.079385 3.168679 3.869019 0.000000 4.249910 4.316633 2.610785 2.122292 2.168892 3.537003 1.110242 4.102060 4.014204 3.385082 2.742142 3.240054 5.148057 4.169285 5.720882 3.245266 5.269302 4.093931 3.455618 3.415331 7.123114 3.698070 2.521964 3.873853 4.313281 1.775187 0.000000 5.899752 4.676665 3.662223 3.631860 3.026791 2.184739 3.119443 1.108066 2.153897 3.264146 4.940920 5.059760 2.828850 4.453948 4.161346 3.642718 4.799501 5.297251 6.159259 5.855000 5.249071 3.062182 3.971624 2.401358 3.065986 2.542818 4.115666 0.000000 5.733820 6.075580 3.813708 4.885227 3.480583 2.176191 4.253476 1.106469 2.161026 3.348820 5.937862 5.049239 2.756998 4.527018 4.119675 5.134539 4.821460 6.024426 7.340472 5.924623 5.163067 4.780358 4.270023 2.650187 2.391305 3.927334 5.187218 1.761010 0.000000 5.254042 3.876190 3.791088 2.085705 2.757256 3.852118 2.452658 5.060032 5.521604 5.019038 1.108340 4.044583 6.853588 6.052200 7.661517 3.368748 7.279151 2.162976 2.151953 3.305766 9.119290 4.593240 2.139388 3.713231 4.368061 3.529685 2.380673 5.155533 5.960088 0.000000 6.196188 7.291809 4.646601 6.106010 4.875454 4.192655 5.167175 2.683092 2.162875 3.435125 7.427839 5.880550 1.098619 3.897371 2.170121 6.187516 3.416271 7.929542 8.596368 7.143430 2.763231 5.260401 5.913147 4.836702 4.608133 4.370648 5.853237 2.749507 2.597299 7.425489 0.000000 2.180418 8.224247 2.731974 6.043922 4.148792 4.959862 4.571711 4.758925 3.439754 2.176315 6.755746 2.716750 3.888047 1.089354 3.445972 6.991170 2.164985 7.766249 7.665676 4.155613 4.723029 6.776058 4.767004 5.989653 5.119535 4.418214 4.268346 5.362710 5.455372 6.083959 4.986598 0.000000 4.529266 9.450770 4.665813 7.562400 5.885853 6.262184 6.129736 5.447848 3.925296 3.443340 8.585539 5.059640 3.416395 2.160724 2.180849 8.177886 1.096836 9.578651 9.483903 6.559890 2.768626 7.511101 6.743616 7.274068 6.494307 5.561553 6.038669 5.872886 5.897848 8.114292 4.332224 2.478119 0.000000 7.309582 3.952901 5.804513 3.482113 4.523781 4.950870 4.475725 6.314507 7.219100 7.013752 2.184417 6.077858 8.558751 8.222392 9.586720 4.170303 9.404385 1.105719 2.800450 5.124762 11.010321 5.659068 3.749202 4.314812 5.265511 5.438338 4.754967 6.336173 6.951054 2.492799 8.916430 8.357859 10.326871 0.000000 7.887622 2.423860 5.966021 2.834639 4.508237 4.608572 4.158611 5.699243 6.791452 6.905548 2.184370 6.620288 7.994933 8.189351 9.137342 2.932850 9.192704 1.101252 2.832485 6.030190 10.449680 4.382200 4.115428 3.731068 5.179019 4.862529 4.729294 5.442175 6.297598 3.082006 8.169069 8.529406 10.176561 1.795097 0.000000 6.515786 3.587005 4.706373 2.776788 3.303006 3.324941 3.572420 4.686124 5.747233 5.760750 2.203107 5.262481 7.062587 7.090314 8.194666 3.469737 8.174546 1.105718 3.532874 4.669797 9.582166 4.742069 2.715992 2.582967 3.642574 4.413079 4.204007 4.767626 5.223387 2.515189 7.334595 7.403798 9.170669 1.790914 1.792651 0.000000 6.908685 3.521760 5.505231 2.754340 4.625171 5.727948 3.471415 6.548542 6.872433 6.427727 2.200458 5.852056 7.982225 7.220232 8.653161 3.324900 8.277612 3.530494 1.105489 5.307349 9.973492 4.428990 4.418556 5.500472 6.506776 4.147869 3.068254 6.277265 7.557891 2.501517 8.507205 7.219639 8.994078 3.811177 3.845244 4.379488 0.000000 7.497570 3.938889 6.190657 3.474540 5.152366 6.106621 4.422892 7.223881 7.771235 7.336010 2.182317 6.367647 9.017947 8.274870 9.813885 4.112802 9.445775 2.808508 1.105578 5.454860 11.207254 5.518672 4.593775 5.703858 6.691808 5.311158 4.200281 7.071866 8.117824 2.470185 9.509243 8.244925 10.221776 2.585903 3.186159 3.812540 1.790240 0.000000 8.097399 2.396547 6.382017 2.846706 5.179976 5.882668 4.129750 6.742218 7.421340 7.273934 2.190687 6.923038 8.529535 8.279088 9.416800 2.863551 9.272850 2.828123 1.100969 6.343473 10.697955 4.215604 4.936831 5.326031 6.677230 4.747741 4.187695 6.328648 7.619286 3.077607 8.858785 8.451739 10.104970 3.158195 2.646448 3.850260 1.794099 1.793947 0.000000 3.115089 6.823755 2.916468 4.722031 2.962023 3.845271 4.085529 5.110031 5.180065 4.296221 4.334141 2.204308 6.529909 5.126023 7.122934 6.065746 6.484511 4.621570 5.489980 1.105925 8.626603 6.888891 2.148072 4.340036 3.513596 4.966425 3.992753 5.848034 5.717408 3.365378 7.293597 4.918418 7.216038 4.691817 5.682268 4.139255 5.672174 5.535702 6.432899 0.000000 3.204214 6.114826 2.826378 3.926708 2.828657 4.220307 3.262301 5.334236 5.243613 4.215648 3.509665 2.213299 6.557352 4.895295 7.037167 5.319089 6.283835 4.345683 4.335280 1.105353 8.543576 6.153902 2.190675 4.661570 4.351043 4.199005 2.745398 5.824266 6.199294 2.427239 7.390235 4.571015 6.945891 4.464614 5.375598 4.259915 4.248558 4.433566 5.371574 1.792509 0.000000 2.468153 7.848189 3.398234 5.621563 3.976345 5.160658 4.768912 6.179321 5.843545 4.631787 5.254968 2.124475 7.058839 4.997009 7.327494 7.007157 6.383323 5.902881 6.090574 1.099963 8.795540 7.723404 3.416234 5.799755 4.958857 5.560293 4.272603 6.890127 6.893210 4.168190 7.984036 4.424448 6.884387 5.906910 6.972958 5.641441 5.980203 6.073603 7.141101 1.785367 1.790821 0.000000 8.440422 2.486551 6.195752 3.395323 5.157163 5.056347 4.033890 4.806955 5.536827 6.178333 4.630293 7.426707 6.023904 7.144545 7.023637 2.128505 7.511950 5.163025 4.973371 7.761692 7.880013 1.099867 5.773755 4.591018 6.131041 3.532503 4.747455 3.799420 5.476037 5.452040 5.887286 7.826510 8.410075 6.196832 4.714129 5.366438 5.031859 6.044935 4.521878 7.901854 7.181182 8.784976 0.000000 7.113056 3.164141 5.045472 2.849648 4.294805 4.624478 2.944806 4.344939 4.625746 4.974903 4.228003 6.205945 5.148006 5.750937 5.920846 2.198549 6.169640 5.220435 4.567526 6.671335 6.881584 1.105522 5.026147 4.518875 5.726698 2.249487 3.408285 3.509369 5.254548 4.770523 5.302722 6.330311 6.986114 6.209435 5.125342 5.428744 4.290207 5.667656 4.461565 7.028284 6.081944 7.616587 1.791556 0.000000 6.987970 3.176263 4.696513 2.875678 3.775103 3.499871 2.967901 3.042769 3.780296 4.539919 4.333967 6.027654 4.336828 5.588129 5.439283 2.208088 5.962558 4.886753 5.155029 6.570571 6.412975 1.104160 4.580039 3.265699 4.575075 2.289383 3.880496 2.036683 3.763115 4.890558 4.256728 6.360549 6.935893 5.979029 4.748452 4.766395 5.208707 6.201487 5.055237 6.688257 6.191510 7.616377 1.788180 1.787442 0.000000 6.933934 9.749504 6.333613 8.357450 7.146004 7.105295 7.140817 5.821486 4.564453 4.910137 9.663269 7.162908 3.338269 4.185579 2.180264 8.541121 2.835039 10.571229 10.539842 8.641838 1.105893 7.457032 8.183577 7.930384 7.514824 6.250332 7.332173 5.880459 6.042534 9.479863 3.608708 4.920052 2.734262 11.491823 10.923209 10.161326 10.093841 11.450364 10.915355 9.170138 8.894952 9.179479 8.089035 6.970641 6.767697 0.000000 6.729549 10.359141 6.323466 8.846673 7.226569 6.966780 7.592233 5.702373 4.482745 4.893508 10.072350 7.064445 3.240865 4.246346 2.178513 9.151293 2.936319 10.800326 11.141290 8.580158 1.106885 8.206213 8.200314 7.863413 7.125932 6.832518 7.884210 6.024627 5.658179 9.808137 3.453271 5.010607 2.929663 11.685238 11.218191 10.225931 10.821503 11.989653 11.578825 8.962630 9.033281 9.083350 8.894879 7.906920 7.364354 1.778369 0.000000 7.318374 9.311135 6.330311 8.118382 6.903143 6.481839 7.045610 5.031260 4.090210 4.907390 9.477427 7.355467 2.675132 4.642821 2.180857 8.170920 3.473661 10.162546 10.502541 8.790107 1.103744 7.049912 7.960516 7.205219 6.844643 6.141855 7.496673 5.055131 4.975062 9.406719 2.420750 5.599700 3.832946 11.138687 10.420357 9.639127 10.228911 11.441403 10.785567 9.120641 9.080306 9.466108 7.590340 6.812712 6.180631 1.786251 1.783811 0.000000 0.4252347 0.1804617 0.1427087 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= 260 260 261 261 262 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 17020 NPrTT= 85618 LenC2= 15097 LenP2D= 47287. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 4.88D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 260 262 262 263 263 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -959.629024839385 -959.536089540298 0.092935299087 -959.955579365287 -0.419489824989 -959.992994460682 -0.037415095396 -960.190988568916 -0.197994108233 -960.198483292439 -0.007494723523 -960.199497652639 -0.001014360200 -960.199690386396 -0.000192733757 -960.199709987103 -0.000019600707 -960.200117270217 -0.000407283114 -960.200117971288 -0.000000701071 -960.200116675685 0.000001295602 -960.200122402236 -0.000005726550 -960.200122768020 -0.000000365784 -960.200122781414 -0.000000013395 -960.200122781735 -0.000000000321 -960.200122781819 -0.000000000084 -960.200122781836 -0.000000000018 -960.200122782 18 9.566739143423e+02 -6.048079245742e+03 2.224778208546e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243862 IEndB= 243862 NGot= 402653184 MDV= 402500219 LenX= 402500219 LenY= 402425794 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. 3.50781612e-01 1.37162172e-01 -1.85270003e-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 48 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.043915779 -0.013219411 -0.012075498 0.042392950 0.016290131 0.025722020 -0.009888876 0.006946554 -0.000793648 -0.009703667 0.008593184 -0.006060542 -0.004441446 -0.004962542 0.010309533 -0.007584519 0.005397542 0.005796108 0.002619850 -0.004057383 -0.013602870 -0.002738334 -0.002653834 0.002979852 0.003192911 0.009695142 0.005484176 0.005046253 -0.005902746 -0.002695080 0.020668368 0.013529230 0.009877866 0.033305112 0.009596713 0.011570379 0.009407417 -0.007293618 0.000763429 -0.009852870 -0.007572702 -0.014130571 -0.013097551 0.012919852 0.003565324 -0.026176227 -0.013426038 -0.015191353 0.006088199 -0.011539257 -0.002881623 0.013055581 -0.014830767 0.013158835 0.007474125 -0.002088226 -0.006463650 0.006216162 -0.001775342 -0.002370725 -0.007897312 0.004410691 0.002707939 -0.004700586 -0.001269771 -0.007540971 0.004822673 -0.007929075 -0.003257316 0.009266483 -0.001292467 -0.001693264 -0.002052429 -0.004702348 0.002953687 -0.003108209 0.004361038 -0.000150097 -0.006213474 -0.009721412 -0.005759248 0.004616412 0.007085902 -0.002718554 -0.001671633 0.005474449 0.002768054 -0.009277542 -0.003247645 -0.000152141 0.001385363 0.004708475 0.003370653 0.005755886 -0.007314175 0.003307190 -0.004925384 -0.001522963 -0.002308398 0.003959022 -0.007401777 0.002739074 -0.001611924 0.006342402 -0.004543153 -0.007218351 0.001783979 0.004376992 -0.002116883 -0.001922375 -0.006240304 0.004278594 -0.004916486 0.001879612 0.001882261 0.005463720 0.001780977 0.006808289 -0.000109207 0.006356699 0.010324178 0.001599461 -0.000730012 -0.004360207 -0.001633711 -0.001000675 0.002463472 0.003868740 0.002888695 -0.005508280 -0.002091569 -0.005914603 -0.008248053 0.005449061 -0.001152317 -0.002800233 0.006517906 -0.005484786 -0.005449263 -0.001591103 -0.002582030 -0.000470531 0.005953778 0.003136336 0.043915779 0.009429183 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -960.228710294727 -960.228733350869 -0.000023056142 -960.228733347755 0.000000003115 -960.228733354519 -0.000000006765 -960.228733355986 -0.000000001466 -960.228733356191 -0.000000000206 -960.228733356232 -0.000000000041 -960.228733356 7 9.553523516934e+02 -5.994234840198e+03 2.198635331447e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 243862 IEndB= 243862 NGot= 402653184 MDV= 402500219 LenX= 402500219 LenY= 402425794 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.736462 -18.727057 -14.048959 -14.034819 -10.007967 -9.999130 -9.960729 -9.950542 -9.950351 -9.948840 -9.919048 -9.914660 -9.914403 -9.913387 -9.910586 -9.902953 -9.901689 -9.899349 -9.898115 -9.892775 -9.885902 -9.884409 -0.951870 -0.941858 -0.876978 -0.853986 -0.779722 -0.743647 -0.719779 -0.712083 -0.689385 -0.672973 -0.667930 -0.652763 -0.622449 -0.620696 -0.607756 -0.570522 -0.564708 -0.554972 -0.526649 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22.611792 22.616021 22.622014 22.636939 22.642739 22.644222 22.668785 22.698835 22.701045 22.728205 22.802026 31.508741 31.539842 41.551978 41.574665 29.117331 29.117492 22.045773 22.046643 15.958614 15.958840 15.958099 15.957234 15.960507 15.955611 15.954443 15.956356 15.956252 15.955972 15.954616 15.954488 15.953579 15.954461 15.953788 15.956071 15.956304 15.956293 2.416441 2.404728 1.990096 2.074690 1.521209 1.507769 1.440155 1.522248 1.593463 1.493087 1.538482 1.504157 1.502405 1.368402 1.560030 1.492483 1.424718 1.545948 1.509627 1.419518 1.372095 1.316777 1.218330 1.222621 1.383236 1.272148 1.339728 1.222976 1.253611 1.073369 1.184125 1.182383 1.140772 1.183676 1.199543 0.943375 1.171190 1.216532 1.302353 1.263782 1.665525 1.463045 1.132819 1.604087 1.299857 1.666325 1.294142 1.354216 1.419327 1.293766 1.380323 1.278274 1.387481 1.459155 1.617921 1.282364 1.903724 2.296375 2.282088 1.764318 1.804613 1.386303 2.069211 1.873260 1.151639 1.103008 1.314839 1.578503 1.221043 1.342660 1.339229 1.262361 1.340257 1.136514 1.213455 1.452642 1.309940 1.240711 1.319993 1.265441 1.168699 1.315592 1.278904 1.331052 1.189365 1.260114 1.089121 1.202136 1.219415 1.317149 1.204373 0.989333 1.274153 1.250812 1.429432 1.490795 1.330481 1.285247 1.204465 1.287492 1.323461 1.398289 1.473757 1.487278 1.538435 1.325496 1.584964 1.434115 1.417614 1.385426 1.521597 1.426270 1.552432 1.608626 1.560909 1.665077 1.456919 1.572375 1.701731 1.579699 1.657840 1.594590 1.623439 1.179922 1.646384 1.651802 1.987922 1.960634 1.910581 1.797800 2.060740 2.181810 1.932138 2.566945 2.233263 1.866241 2.198684 1.795924 2.233330 2.626406 2.022969 2.197377 2.439632 2.007806 2.145948 1.871075 2.079050 2.138061 2.116320 2.069837 2.588858 2.681806 2.521715 1.798601 1.892294 2.068090 2.084072 2.046127 2.093650 2.614372 1.914699 3.277797 2.285685 2.220561 2.321751 2.280057 2.196211 2.297116 2.349950 2.326036 2.362551 2.574048 2.512535 2.622081 2.367058 2.511413 2.473799 2.873597 2.850255 2.589970 3.130153 2.803929 2.975634 2.720666 2.913669 3.003430 2.874554 2.932725 3.062703 2.869313 2.888289 2.772496 3.031686 2.870339 2.822165 2.728413 2.671407 2.696269 2.736460 2.724741 2.686879 2.747843 2.777829 2.801998 2.893246 2.759951 2.766065 2.827224 2.782052 2.880733 2.708193 2.719890 2.854797 2.710859 2.788543 2.707093 2.670793 2.751128 2.909072 2.991065 3.308018 3.146009 2.913300 3.130703 3.813077 3.570973 5.119508 5.150767 57.410153 57.405352 57.405095 57.415639 57.414254 57.414136 57.406842 57.397889 57.388857 57.388617 57.387925 57.389908 57.398343 57.386441 57.390212 57.391688 57.396445 57.385285 80.072212 80.071214 105.845749 105.844785 9.553523516934D+02 PT19943.900S 2017-06-20T11:10:12.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.240205 -0.241665 -0.218068 -0.104637 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0.73068 0.89927 0.90522 0.92684 0.19064 0.21338 0.23530 1.17419 0.81422 0.72394 0.73447 0.91546 0.90456 0.91659 0.19940 0.22778 0.19898 0.52264 0.23470 0.51173 0.26150 0.51277 0.26062 0.51685 0.21177 0.51232 0.24910 0.51537 0.26337 0.51123 0.24837 0.52270 0.29137 0.51698 0.24775 0.50918 0.19722 0.51578 0.25208 0.50974 0.28141 0.50473 0.22079 0.51222 0.28330 0.51050 0.27976 0.50989 0.28063 0.50525 0.22274 0.50600 0.25349 0.50827 0.26378 0.50537 0.21964 0.50545 0.22517 0.50620 0.25496 0.50972 0.25967 0.50844 0.26404 0.50728 0.25858 0.51158 0.26600 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 48 O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.268541 -0.299450 -0.223094 -0.121725 -0.090719 -0.440886 -0.484626 -0.553160 0.317235 0.244436 -0.003799 0.190780 -0.583125 -0.342468 0.457881 0.256211 -0.383956 -0.692275 -0.699363 -0.816667 -0.813093 -0.809601 0.242662 0.226773 0.226609 0.271384 0.238585 0.221257 0.240393 0.185930 0.235271 0.293605 0.232140 0.208845 0.274471 0.204483 0.209747 0.209483 0.272013 0.240511 0.227950 0.274986 0.269379 0.238838 0.230611 0.227524 0.234142 0.222415 0.00000 -9.82882026e-02 2.65534666e-01 1.82743049e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2498 0.6749 0.4645 0.8566 -150.5122 -138.7922 -129.2020 -27.4616 3.5354 0.2293 -11.0100 0.7099 10.3001 -27.4616 3.5354 0.2293 -164.0761 31.1393 7.1586 -2.1734 -31.4631 -13.2276 -13.9219 -0.9535 6.6162 -4.2247 -7244.5931 -2737.3337 -795.3914 -311.3858 120.5091 -79.2528 72.9799 -23.5724 82.2192 -1782.8927 -1300.6760 -567.3215 51.5018 -11.0472 52.7546 0 -960.2287334 9.733E-9 7.902E-6 -8.1857026,0.5278241,7.6578785,-20.4170219,2.6285122,0.1704946 C01 [X(C18H26N2O2)] -0.0982882 0.2655347 0.182743 @ -0.000002396 0.000003599 0.000001902 -0.000003117 -0.000002939 0.000003822 -0.000001560 -0.000005417 -0.000011261 -0.000002039 -0.000010388 0.000000176 -0.000002617 0.000000978 0.000003085 0.000000871 -0.000006404 -0.000003172 0.000013640 0.000002794 -0.000002701 0.000000711 0.000003101 0.000002435 0.000010509 -0.000025761 -0.000002441 0.000011350 0.000020898 0.000015640 -0.000016542 0.000008857 -0.000005364 -0.000003058 -0.000001680 -0.000003773 -0.000025023 0.000007257 -0.000008158 -0.000026351 0.000009579 -0.000010454 0.000017959 0.000030660 0.000021436 0.000004255 0.000000450 -0.000000098 0.000008899 -0.000021660 -0.000002119 0.000005258 -0.000006189 -0.000000884 0.000002021 -0.000002396 -0.000002057 -0.000000297 0.000008235 -0.000020983 0.000004014 -0.000006628 -0.000005256 0.000006856 -0.000003438 -0.000000826 -0.000001692 -0.000006138 -0.000000118 0.000002439 -0.000005203 0.000002960 0.000001551 -0.000004933 -0.000000268 -0.000001261 0.000000440 0.000004006 -0.000002683 0.000001441 -0.000002318 0.000002549 -0.000000395 0.000006899 0.000001507 -0.000005265 0.000003985 0.000002507 -0.000001238 -0.000004180 0.000008677 0.000000364 0.000005347 0.000000172 0.000004203 -0.000000441 -0.000001490 0.000012766 -0.000000202 -0.000001891 -0.000008519 -0.000005183 0.000000092 -0.000007093 -0.000001119 -0.000001424 -0.000006363 -0.000002025 -0.000001871 0.000001260 -0.000004299 -0.000001845 -0.000002659 -0.000005483 -0.000001894 -0.000002043 -0.000001009 -0.000006745 -0.000003021 -0.000004213 -0.000002062 -0.000001053 -0.000002449 -0.000004091 -0.000000912 -0.000009247 0.000001679 0.000001065 0.000005872 0.000000549 0.000005378 0.000006007 0.000001688 -0.000000112 0.000007448 -0.000000039 0.000010229 0.000009880 0.000000836 0.000006583 0.000009628 0.000001399 0.000007711 0.000011574 276.2047999999998 AuxInfo=1/0/N:18,19,21,22,20,17,8,6,14,13,7,11,15,16,12,9,5,10,4,3,2,1/E:(1,2)/CRV:6.3,9.3,10.3,13.3,14.3,15.3,16.3,18.3,21.1,22.1/rA:48O1O1NNCCCCC3C3CC3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s4s5;s6;s8;s3s9;s4;s1s3;s9;s10;s13;s2s4;s14s15;s11;s11;s12;s15;s16;s5;s6;s6;s7;s7;s8;s8;s11;s13;s14;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s22;s22;s22;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000090863 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C18H26N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.2047999999998 0 1 AuxInfo=1/0/N:18,19,21,22,20,17,8,6,14,13,7,11,15,16,12,9,5,10,4,3,2,1/E:(1,2)/CRV:6.3,9.3,10.3,13.3,14.3,15.3,16.3,18.3,21.1,22.1/rA:48O1O1NNCCCCC3C3CC3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s4s5;s6;s8;s3s9;s4;s1s3;s9;s10;s13;s2s4;s14s15;s11;s11;s12;s15;s16;s5;s6;s6;s7;s7;s8;s8;s11;s13;s14;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s22;s22;s22;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4861.inp" -scrdir="/scratch/" chk=000090863-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000090863 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000259 0.000060 0.081151 0.024989 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.521805e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1880.0184264413 272 632 272 82 82 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 48 48 48 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 0 276.2047999999998 AuxInfo=1/0/N:18,19,21,22,20,17,8,6,14,13,7,11,15,16,12,9,5,10,4,3,2,1/E:(1,2)/CRV:6.3,9.3,10.3,13.3,14.3,15.3,16.3,18.3,21.1,22.1/rA:48O1O1NNCCCCC3C3CC3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s4s5;s6;s8;s3s9;s4;s1s3;s9;s10;s13;s2s4;s14s15;s11;s11;s12;s15;s16;s5;s6;s6;s7;s7;s8;s8;s11;s13;s14;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s22;s22;s22;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.208587 0.000000 2.353156 6.056734 0.000000 5.891897 2.328951 3.819139 0.000000 3.703138 4.708041 1.493314 2.544758 0.000000 4.653498 4.840200 2.482214 3.194376 1.543540 0.000000 4.590851 3.697763 2.495354 1.477012 1.564728 2.624565 0.000000 5.089495 5.347884 2.965552 3.938593 2.557057 1.539845 3.183458 0.000000 4.240743 6.290581 2.486544 4.586030 2.860617 2.558487 3.415821 1.523973 0.000000 2.889454 6.601269 1.450638 4.551406 2.498297 2.913303 3.152474 2.588273 1.425624 0.000000 6.154959 2.813274 4.413842 1.506221 3.158894 3.960286 2.531207 5.062024 5.725977 5.471348 0.000000 1.267813 7.016369 1.410735 4.704393 2.527776 3.624974 3.488972 4.306147 3.759183 2.512894 4.923553 0.000000 5.172385 7.223032 3.775935 5.737582 4.257171 3.864123 4.604941 2.526167 1.416944 2.449038 6.992901 4.937078 0.000000 2.806039 7.750672 2.507191 5.686417 3.789134 4.335755 4.223295 3.874241 2.452672 1.423215 6.584696 3.011939 2.798829 0.000000 5.156676 8.298676 4.323348 6.691750 5.144494 5.040011 5.418236 3.850737 2.483196 2.873018 7.911285 5.236852 1.411265 2.464378 0.000000 7.110256 1.273158 4.922251 1.395822 3.662941 3.898525 2.537876 4.293478 5.096700 5.375760 2.506447 5.962208 6.034538 6.494704 7.064594 0.000000 4.099420 8.507133 3.792104 6.637620 4.920856 5.198072 5.224944 4.351037 2.828576 2.458262 7.699662 4.403702 2.415926 1.405608 1.419185 7.238529 0.000000 6.948794 3.046977 5.178586 2.535321 3.784036 4.099855 3.630324 5.365621 6.330947 6.261068 1.546185 5.685011 7.626947 7.518170 8.701132 3.151787 8.620896 0.000000 7.166843 3.013361 5.623468 2.529128 4.527013 5.441975 3.578048 6.414100 6.963165 6.634576 1.547276 6.012740 8.147920 7.593556 8.963491 3.070080 8.682756 2.568919 0.000000 2.420863 6.850083 2.522565 4.612053 2.899154 4.101623 3.767153 5.178708 4.983901 3.888130 4.346305 1.533296 6.277267 4.514364 6.706650 5.988267 5.914428 4.985020 5.342706 0.000000 6.545960 9.438390 5.841592 8.017771 6.621702 6.403722 6.810109 5.079226 3.875668 4.391191 9.307381 6.724864 2.558316 3.856887 1.518266 8.236260 2.559060 10.087590 10.314105 8.210279 0.000000 7.343473 2.431825 5.112134 2.517245 4.113185 4.155001 2.958201 3.974751 4.615408 5.141817 3.904090 6.333897 5.240203 6.127825 6.226099 1.531284 6.596726 4.607919 4.432686 6.705377 7.218970 0.000000 3.821915 4.843342 2.103479 2.722140 1.099287 2.141933 2.169659 3.479068 3.887356 3.395160 2.765614 2.562398 5.299706 4.594715 6.157103 3.995842 5.829421 3.210071 4.175289 2.321966 7.650826 4.777806 0.000000 5.625657 4.098749 3.437884 2.875142 2.177258 1.105191 2.856697 2.189189 3.483722 3.952022 3.556009 4.510408 4.686609 5.372572 5.945608 3.364639 6.200974 3.392340 5.038935 4.713898 7.243179 3.826496 2.482022 0.000000 4.483902 5.776441 2.712378 4.126557 2.151365 1.106401 3.542272 2.179347 3.002718 3.220824 4.635145 3.560054 4.260194 4.569973 5.367081 4.919977 5.463425 4.572076 6.163391 3.982698 6.720767 5.253617 2.396887 1.781399 0.000000 4.931716 3.910506 2.797042 2.123862 2.193273 2.853946 1.100283 2.836170 2.901374 2.912477 3.463084 3.993407 3.867616 3.885412 4.670316 2.641215 4.645369 4.507626 4.364754 4.592897 5.968742 2.437988 3.079385 3.168679 3.869019 0.000000 4.249911 4.316632 2.610785 2.122292 2.168891 3.537002 1.110242 4.102060 4.014203 3.385082 2.742141 3.240054 5.148056 4.169285 5.720882 3.245266 5.269302 4.093931 3.455619 3.415331 7.123114 3.698070 2.521964 3.873852 4.313281 1.775187 0.000000 5.899753 4.676665 3.662223 3.631861 3.026791 2.184739 3.119443 1.108066 2.153897 3.264147 4.940921 5.059759 2.828849 4.453948 4.161346 3.642719 4.799500 5.297251 6.159259 5.855000 5.249070 3.062182 3.971624 2.401358 3.065986 2.542818 4.115666 0.000000 5.733820 6.075580 3.813708 4.885228 3.480583 2.176191 4.253475 1.106469 2.161026 3.348820 5.937862 5.049239 2.756997 4.527018 4.119675 5.134539 4.821460 6.024427 7.340472 5.924623 5.163067 4.780358 4.270023 2.650188 2.391306 3.927334 5.187218 1.761010 0.000000 5.254043 3.876190 3.791088 2.085705 2.757256 3.852118 2.452659 5.060033 5.521604 5.019038 1.108339 4.044583 6.853588 6.052200 7.661517 3.368748 7.279151 2.162976 2.151953 3.305766 9.119290 4.593240 2.139388 3.713230 4.368060 3.529686 2.380673 5.155534 5.960088 0.000000 6.196188 7.291809 4.646601 6.106010 4.875453 4.192655 5.167174 2.683091 2.162875 3.435125 7.427839 5.880549 1.098619 3.897371 2.170122 6.187516 3.416271 7.929542 8.596369 7.143430 2.763231 5.260402 5.913147 4.836703 4.608133 4.370648 5.853237 2.749507 2.597299 7.425489 0.000000 2.180417 8.224246 2.731974 6.043922 4.148790 4.959862 4.571711 4.758924 3.439753 2.176314 6.755745 2.716750 3.888046 1.089353 3.445972 6.991170 2.164984 7.766249 7.665675 4.155612 4.723028 6.776058 4.767004 5.989653 5.119534 4.418213 4.268346 5.362710 5.455371 6.083959 4.986597 0.000000 4.529266 9.450770 4.665813 7.562401 5.885853 6.262185 6.129737 5.447849 3.925297 3.443340 8.585539 5.059640 3.416396 2.160725 2.180849 8.177886 1.096837 9.578652 9.483903 6.559890 2.768626 7.511101 6.743617 7.274068 6.494308 5.561553 6.038669 5.872886 5.897848 8.114293 4.332224 2.478119 0.000000 7.309582 3.952901 5.804513 3.482113 4.523782 4.950870 4.475725 6.314508 7.219100 7.013752 2.184417 6.077857 8.558751 8.222392 9.586720 4.170303 9.404385 1.105719 2.800451 5.124762 11.010321 5.659068 3.749202 4.314812 5.265511 5.438339 4.754967 6.336174 6.951054 2.492799 8.916430 8.357859 10.326872 0.000000 7.887623 2.423860 5.966021 2.834639 4.508238 4.608573 4.158611 5.699244 6.791453 6.905549 2.184370 6.620288 7.994933 8.189351 9.137343 2.932850 9.192704 1.101253 2.832485 6.030191 10.449680 4.382200 4.115428 3.731068 5.179019 4.862530 4.729294 5.442176 6.297599 3.082006 8.169069 8.529405 10.176562 1.795097 0.000000 6.515786 3.587005 4.706372 2.776788 3.303006 3.324941 3.572420 4.686124 5.747232 5.760749 2.203107 5.262480 7.062587 7.090313 8.194666 3.469737 8.174545 1.105718 3.532874 4.669796 9.582165 4.742069 2.715991 2.582966 3.642573 4.413079 4.204006 4.767626 5.223387 2.515188 7.334595 7.403797 9.170669 1.790915 1.792652 0.000000 6.908685 3.521760 5.505230 2.754340 4.625171 5.727948 3.471415 6.548542 6.872433 6.427727 2.200458 5.852055 7.982225 7.220231 8.653161 3.324901 8.277611 3.530493 1.105489 5.307349 9.973492 4.428990 4.418556 5.500472 6.506776 4.147869 3.068254 6.277266 7.557891 2.501517 8.507205 7.219638 8.994078 3.811177 3.845244 4.379488 0.000000 7.497571 3.938888 6.190657 3.474540 5.152367 6.106621 4.422893 7.223882 7.771235 7.336011 2.182318 6.367647 9.017947 8.274870 9.813886 4.112802 9.445775 2.808508 1.105578 5.454861 11.207254 5.518672 4.593776 5.703858 6.691808 5.311158 4.200281 7.071867 8.117825 2.470185 9.509243 8.244925 10.221777 2.585903 3.186158 3.812541 1.790240 0.000000 8.097400 2.396547 6.382017 2.846706 5.179976 5.882668 4.129751 6.742219 7.421340 7.273935 2.190688 6.923038 8.529536 8.279089 9.416800 2.863551 9.272850 2.828123 1.100969 6.343473 10.697955 4.215604 4.936832 5.326031 6.677230 4.747742 4.187696 6.328649 7.619287 3.077607 8.858786 8.451739 10.104971 3.158195 2.646448 3.850261 1.794100 1.793947 0.000000 3.115089 6.823754 2.916468 4.722031 2.962023 3.845271 4.085529 5.110031 5.180065 4.296221 4.334140 2.204307 6.529909 5.126022 7.122934 6.065746 6.484510 4.621570 5.489980 1.105925 8.626603 6.888891 2.148072 4.340036 3.513597 4.966425 3.992753 5.848035 5.717408 3.365378 7.293597 4.918417 7.216039 4.691817 5.682268 4.139255 5.672173 5.535702 6.432899 0.000000 3.204214 6.114826 2.826378 3.926708 2.828657 4.220307 3.262302 5.334236 5.243612 4.215648 3.509665 2.213298 6.557352 4.895295 7.037167 5.319090 6.283835 4.345683 4.335281 1.105353 8.543576 6.153902 2.190676 4.661570 4.351043 4.199005 2.745398 5.824267 6.199294 2.427240 7.390235 4.571015 6.945891 4.464615 5.375599 4.259915 4.248558 4.433567 5.371575 1.792508 0.000000 2.468153 7.848189 3.398234 5.621563 3.976345 5.160659 4.768913 6.179321 5.843544 4.631787 5.254968 2.124475 7.058839 4.997008 7.327494 7.007157 6.383322 5.902881 6.090574 1.099963 8.795540 7.723405 3.416235 5.799755 4.958857 5.560293 4.272603 6.890128 6.893210 4.168191 7.984037 4.424448 6.884387 5.906910 6.972958 5.641441 5.980202 6.073604 7.141102 1.785367 1.790821 0.000000 8.440422 2.486550 6.195751 3.395323 5.157163 5.056347 4.033889 4.806956 5.536827 6.178333 4.630293 7.426707 6.023903 7.144545 7.023637 2.128505 7.511950 5.163025 4.973370 7.761692 7.880013 1.099867 5.773755 4.591018 6.131041 3.532504 4.747455 3.799421 5.476037 5.452039 5.887286 7.826509 8.410075 6.196832 4.714129 5.366438 5.031859 6.044934 4.521878 7.901854 7.181182 8.784976 0.000000 7.113056 3.164141 5.045471 2.849648 4.294804 4.624477 2.944805 4.344939 4.625746 4.974903 4.228003 6.205945 5.148005 5.750936 5.920845 2.198549 6.169639 5.220435 4.567525 6.671334 6.881584 1.105522 5.026147 4.518875 5.726698 2.249486 3.408284 3.509369 5.254547 4.770523 5.302722 6.330310 6.986114 6.209435 5.125342 5.428744 4.290207 5.667656 4.461565 7.028283 6.081944 7.616587 1.791556 0.000000 6.987970 3.176263 4.696513 2.875678 3.775103 3.499871 2.967900 3.042770 3.780296 4.539919 4.333968 6.027654 4.336827 5.588129 5.439283 2.208088 5.962557 4.886753 5.155029 6.570571 6.412975 1.104160 4.580039 3.265698 4.575075 2.289383 3.880495 2.036683 3.763114 4.890558 4.256728 6.360548 6.935893 5.979029 4.748452 4.766395 5.208707 6.201487 5.055237 6.688257 6.191510 7.616377 1.788181 1.787442 0.000000 6.933934 9.749504 6.333613 8.357450 7.146003 7.105295 7.140817 5.821486 4.564453 4.910137 9.663269 7.162908 3.338268 4.185579 2.180264 8.541121 2.835039 10.571229 10.539841 8.641838 1.105893 7.457032 8.183577 7.930384 7.514824 6.250332 7.332172 5.880458 6.042534 9.479863 3.608708 4.920052 2.734263 11.491823 10.923209 10.161326 10.093840 11.450364 10.915355 9.170138 8.894951 9.179479 8.089035 6.970640 6.767697 0.000000 6.729549 10.359142 6.323466 8.846674 7.226568 6.966781 7.592233 5.702373 4.482746 4.893508 10.072350 7.064445 3.240866 4.246346 2.178513 9.151293 2.936319 10.800326 11.141290 8.580158 1.106885 8.206213 8.200315 7.863413 7.125933 6.832517 7.884210 6.024627 5.658179 9.808138 3.453272 5.010607 2.929663 11.685239 11.218191 10.225931 10.821503 11.989654 11.578826 8.962630 9.033281 9.083350 8.894880 7.906920 7.364354 1.778369 0.000000 7.318374 9.311135 6.330311 8.118382 6.903142 6.481839 7.045610 5.031260 4.090210 4.907391 9.477427 7.355467 2.675132 4.642821 2.180857 8.170920 3.473661 10.162546 10.502541 8.790107 1.103744 7.049912 7.960516 7.205219 6.844643 6.141854 7.496673 5.055131 4.975061 9.406719 2.420750 5.599700 3.832947 11.138688 10.420358 9.639127 10.228911 11.441404 10.785568 9.120641 9.080306 9.466109 7.590340 6.812711 6.180631 1.786251 1.783811 0.000000 C18H26N2O2 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 0 276.2047999999998 AuxInfo=1/0/N:18,19,21,22,20,17,8,6,14,13,7,11,15,16,12,9,5,10,4,3,2,1/E:(1,2)/CRV:6.3,9.3,10.3,13.3,14.3,15.3,16.3,18.3,21.1,22.1/rA:48O1O1NNCCCCC3C3CC3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s4s5;s6;s8;s3s9;s4;s1s3;s9;s10;s13;s2s4;s14s15;s11;s11;s12;s15;s16;s5;s6;s6;s7;s7;s8;s8;s11;s13;s14;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s22;s22;s22;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4252347 0.1804617 0.1427087 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= 17020 NPrTT= 85618 LenC2= 15097 LenP2D= 47287. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 4.88D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 267 267 268 268 268 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -959.678957103590 -959.477433983441 0.201523120149 -959.969296761025 -0.491862777584 -960.097235008929 -0.127938247904 -960.219723396177 -0.122488387248 -960.227354804605 -0.007631408428 -960.228295577180 -0.000940772575 -960.228400575682 -0.000104998502 -960.228411475162 -0.000010899480 -960.228610041489 -0.000198566328 -960.228613588831 -0.000003547342 -960.228610466235 0.000003122596 -960.228615517642 -0.000005051407 -960.228615614885 -0.000000097243 -960.228615616685 -0.000000001799 -960.228615616891 -0.000000000206 -960.228615616905 -0.000000000015 -960.228615616951 -0.000000000045 -960.228615617 18 9.553528640101e+02 -5.994235318737e+03 2.198635412669e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 244318 IEndB= 244318 NGot= 402653184 MDV= 402499763 LenX= 402499763 LenY= 402425338 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 402652428 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= 790000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.56D-14 1.00D-09 XBig12= 4.01D+02 1.11D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.56D-14 1.00D-09 XBig12= 1.20D+02 2.01D+00. 144 vectors produced by pass 2 Test12= 1.56D-14 1.00D-09 XBig12= 2.37D-01 4.14D-02. 144 vectors produced by pass 3 Test12= 1.56D-14 1.00D-09 XBig12= 8.53D-05 6.70D-04. 77 vectors produced by pass 4 Test12= 1.56D-14 1.00D-09 XBig12= 7.86D-09 8.74D-06. 4 vectors produced by pass 5 Test12= 1.56D-14 1.00D-09 XBig12= 4.79D-13 4.72D-08. 2 vectors produced by pass 6 Test12= 1.56D-14 1.00D-09 XBig12= 8.45D-16 2.45D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 659 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 216.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 264.754 -19.643 228.719 -20.607 -11.543 155.734 422.668 -6.158 430.161 -57.056 -47.251 274.843 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8658.600S 2017-06-20T11:46:28.000+02:00 -18.73647 -18.72705 -14.04898 -14.03480 -10.00798 -9.99912 -9.96071 -9.95054 -9.95034 -9.94885 -9.91905 -9.91465 -9.91439 -9.91339 -9.91059 -9.90295 -9.90168 -9.89935 -9.89812 -9.89278 -9.88590 -9.88439 -0.95188 -0.94186 -0.87698 -0.85398 -0.77973 -0.74364 -0.71978 -0.71208 -0.68939 -0.67297 -0.66793 -0.65276 -0.62245 -0.62069 -0.60776 -0.57052 -0.56471 -0.55497 -0.52665 -0.48830 -0.47660 -0.46588 -0.45841 -0.44742 -0.43096 -0.42755 -0.41816 -0.40973 -0.40653 -0.40362 -0.39678 -0.39156 -0.38363 -0.37849 -0.37410 -0.37297 -0.36491 -0.36255 -0.35861 -0.35337 -0.34774 -0.34343 -0.34240 -0.34062 -0.33551 -0.32174 -0.32096 -0.31332 -0.31124 -0.30302 -0.30080 -0.29867 -0.29821 -0.29332 -0.25117 -0.22057 -0.20923 -0.20117 -0.19629 -0.18881 -0.04964 -0.03873 -0.02543 -0.00872 0.04024 0.04970 0.06306 0.07211 0.08369 0.08575 0.09108 0.09548 0.09911 0.10137 0.10923 0.11331 0.11686 0.12046 0.12229 0.12906 0.13048 0.13870 0.14436 0.14574 0.15148 0.15422 0.15461 0.15798 0.16371 0.16768 0.17117 0.17756 0.18109 0.18621 0.18869 0.19054 0.19163 0.19674 0.20278 0.20622 0.20949 0.21192 0.21728 0.22441 0.23288 0.23861 0.24559 0.24797 0.24959 0.25364 0.25597 0.27076 0.27248 0.28137 0.28218 0.29193 0.29705 0.30393 0.30609 0.31170 0.31904 0.32445 0.32627 0.33493 0.34260 0.34564 0.35100 0.35756 0.36455 0.37145 0.37453 0.38038 0.38100 0.38532 0.39113 0.39885 0.41001 0.41758 0.42457 0.42680 0.43114 0.43658 0.43839 0.44501 0.45200 0.46118 0.46824 0.47705 0.48325 0.48482 0.48961 0.50127 0.51215 0.52508 0.53775 0.54148 0.55153 0.57125 0.57837 0.59541 0.61318 0.63561 0.64711 0.65476 0.66614 0.67333 0.69885 0.70716 0.71787 0.73828 0.75241 0.77378 0.79085 0.79685 0.80746 0.82250 0.83709 0.86596 0.87287 0.88520 0.89474 0.91378 0.91410 0.93124 0.94230 0.95880 0.96392 0.97747 0.98142 1.00607 1.01191 1.01659 1.03129 1.03528 1.04667 1.05998 1.07377 1.07798 1.08467 1.09830 1.10460 1.10759 1.12310 1.12910 1.14503 1.15215 1.16103 1.17686 1.19609 1.20919 1.21536 1.22528 1.24124 1.24620 1.27747 1.28514 1.29234 1.31509 1.34397 1.37025 1.42620 1.43338 1.45272 1.50715 1.51393 1.58397 1.66595 1.70433 22.32089 22.40627 22.42539 22.51135 22.52295 22.56059 22.59022 22.61180 22.61603 22.62202 22.63694 22.64274 22.64423 22.66879 22.69885 22.70104 22.72820 22.80202 31.50876 31.53982 41.55197 41.57467 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 48 O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.268579 -0.299499 -0.223259 -0.122045 -0.089765 -0.440825 -0.484914 -0.553333 0.317336 0.244046 -0.003532 0.190836 -0.583207 -0.342343 0.457936 0.256497 -0.384003 -0.692331 -0.699311 -0.816695 -0.813127 -0.809605 0.242528 0.226696 0.226559 0.271367 0.238603 0.221299 0.240443 0.185863 0.235314 0.293610 0.232169 0.208840 0.274466 0.204477 0.209698 0.209473 0.271970 0.240524 0.227945 0.274965 0.269381 0.238841 0.230585 0.227532 0.234146 0.222426 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 O O N N C C C C C C C C C C C C C C C C C C -0.268579 -0.299499 -0.223259 -0.122045 0.152763 0.012430 0.025056 -0.091591 0.317336 0.244046 0.182332 0.190836 -0.347893 -0.048733 0.457936 0.256497 -0.151835 -0.004548 -0.008169 -0.073260 -0.129022 -0.070799 0.00000 1.08916635e-01 -2.44065135e-01 2.05284486e-01 2.64754096e+02 -1.96433058e+01 2.28718853e+02 -2.06071469e+01 -1.15431053e+01 1.55733944e+02 -17.9136 -5.1386 0.0003 0.0004 0.0005 5.4700 18.7825 23.7755 40.3782 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.4460 23.0081 40.2048 46.0946 60.7376 64.6214 86.1340 105.1806 110.6956 130.7656 140.1991 156.8068 190.5055 201.5367 210.3029 215.5734 221.3975 234.5089 243.4246 266.7237 285.3396 317.9430 340.6570 348.4252 364.5180 377.5900 417.7017 433.3359 441.6154 446.3182 463.8084 471.6859 498.3001 539.6621 553.3722 575.1863 583.7846 591.5488 624.6657 654.8561 664.7660 712.7184 723.7931 728.8525 813.1966 823.1401 842.3617 862.6239 878.7941 896.2506 919.0184 922.8009 936.7124 942.9185 958.4800 964.2403 986.0460 1002.2082 1006.0608 1020.9559 1024.7398 1025.5003 1046.3506 1065.3579 1088.9855 1122.4829 1130.5725 1139.8612 1143.0532 1156.4269 1181.9712 1186.3123 1206.1426 1211.2706 1226.8795 1231.3272 1260.2012 1283.4113 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