Gaussian 09 GINC-KIMIK2111 CBGUSER 000146605 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 352.20979999999975 0 1 AuxInfo=1/0/N:14,25,26,27,18,17,15,16,24,9,12,10,13,19,20,21,22,8,23,11,2,5,6,7,3,4,1/E:(2,3)(5,6)(16,17)(22,23)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3/rA:49OOOOOOOCCC3CC3C3CC3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s1s2s9;s8;s1s10;s9;s10;s13;s12;s12;s3s15;s4s16s19;s5s18;s6s17;s7s21s22;s3s4;s5;s6;s7;s8;s9;s11;s14;s14;s14;s15;s16;s17;s18;s2;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16379.inp" -scrdir="/scratch/" chk=000146605.chk nprocshared=8 mem=21GB #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 000146605 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 16 16 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 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 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 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 R51 R52 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 8 8 9 9 9 10 10 11 12 12 13 14 14 14 15 15 16 16 17 17 18 18 19 21 22 24 24 25 25 25 26 26 26 27 27 27 11 13 11 38 19 24 20 24 21 25 22 26 23 27 9 10 12 28 11 14 29 13 15 30 17 18 16 31 32 33 19 34 20 35 22 36 21 37 20 23 23 39 40 41 42 43 44 45 46 47 48 49 1.4291 1.3719 1.428 0.9722 1.361 1.4421 1.3608 1.4421 1.3624 1.4262 1.3622 1.4262 1.3635 1.4257 1.5481 1.518 1.5266 1.1006 1.537 1.5397 1.0987 1.4136 1.407 1.0968 1.3897 1.3899 1.4 1.0955 1.0949 1.0945 1.3798 1.0854 1.3787 1.0848 1.3948 1.087 1.3948 1.086 1.3737 1.395 1.395 1.0961 1.0961 1.0935 1.0947 1.0946 1.0933 1.0946 1.0944 1.0935 1.094 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A91 11 11 19 20 21 22 23 9 9 9 10 10 12 8 8 8 11 11 14 8 8 13 1 1 1 2 2 9 8 8 17 1 1 10 9 9 9 31 31 32 10 10 19 13 13 20 12 12 22 12 12 21 3 3 15 4 4 16 5 5 18 6 6 17 7 7 21 3 3 3 4 4 39 5 5 5 41 41 42 6 6 6 44 44 45 7 7 7 47 47 48 1 2 3 4 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 13 38 24 24 25 26 27 10 12 28 12 28 28 11 14 29 14 29 29 13 15 15 2 9 30 9 30 30 17 18 18 10 16 16 31 32 33 32 33 33 19 34 34 20 35 35 22 36 36 21 37 37 15 20 20 16 19 19 18 23 23 17 23 23 21 22 22 4 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 114.8641 107.0954 100.9874 100.9914 117.0196 117.0317 116.9816 111.0613 111.0279 107.9704 114.1802 105.7802 106.3882 109.7541 110.6566 110.4369 111.6647 108.5843 105.6583 121.0768 119.5227 119.3923 109.875 112.0928 108.8056 108.647 106.7057 110.5714 119.6172 119.6561 120.7267 123.4388 115.5541 120.9625 110.4151 111.0421 112.2123 107.2633 107.7978 107.9154 118.3323 121.1031 120.5635 117.84 121.1935 120.9664 119.6376 120.5798 119.7825 119.6412 121.9546 118.3976 125.8903 112.3598 121.7489 125.9203 112.3621 121.7172 119.414 120.593 119.9931 119.4308 120.5663 120.0029 120.0177 119.9837 119.9985 113.2992 108.676 108.684 108.6791 108.6865 108.7285 108.2469 110.4695 110.66 108.6699 108.646 110.085 108.2546 110.4833 110.702 108.649 108.6291 110.0581 110.0633 107.8981 112.2444 107.9882 110.3857 108.1167 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 11 11 38 38 38 24 24 19 19 19 24 24 20 20 20 25 25 21 21 21 26 26 22 22 22 27 27 23 23 23 10 10 10 12 12 12 28 28 28 9 9 12 12 28 28 9 9 10 10 28 28 8 8 8 14 14 14 29 29 29 8 8 8 11 11 11 29 29 29 8 8 15 15 8 8 13 13 8 8 18 18 8 8 17 17 1 1 10 10 10 10 34 34 13 13 35 35 12 12 36 36 12 12 37 37 3 3 15 15 5 5 18 18 6 6 17 17 1 1 1 1 1 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 11 11 11 13 13 11 11 11 19 19 24 24 24 20 20 24 24 24 21 21 25 25 25 22 22 26 26 26 23 23 27 27 27 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 22 22 22 22 21 21 21 21 20 20 20 20 23 23 23 23 23 23 23 23 2 9 30 10 16 1 9 30 15 20 4 39 40 16 19 3 39 40 18 23 41 42 43 17 23 44 45 46 21 22 47 48 49 11 14 29 11 14 29 11 14 29 13 15 13 15 13 15 17 18 17 18 17 18 1 2 30 1 2 30 1 2 30 31 32 33 31 32 33 31 32 33 1 16 1 16 19 34 19 34 22 36 22 36 21 37 21 37 20 35 20 35 3 20 3 20 4 19 4 19 6 23 6 23 5 23 5 23 4 16 4 16 7 22 7 22 7 21 7 21 -171.2997 -50.3913 72.2127 20.1991 -162.2143 -83.203 153.8356 34.5963 179.5888 -0.039 0.0896 120.9969 -120.8328 -179.6845 0.0756 -0.1032 -121.0088 120.8178 -90.0401 89.9966 -179.2846 61.8438 -60.3309 -90.0631 89.9977 -179.6619 61.4792 -60.6995 60.0635 -120.0047 -96.7742 145.6163 26.5953 -39.694 83.9889 -159.3763 88.4969 -147.8201 -31.1854 -155.2419 -31.5589 85.0758 12.0299 -166.9171 -114.4398 66.6133 128.9268 -50.0201 86.1107 -93.8874 -147.4022 32.5997 -31.1211 148.8808 60.8653 -177.5195 -60.7315 -62.2255 59.3897 176.1776 -178.3265 -56.7113 60.0767 59.3116 178.158 -60.9713 -178.1123 -59.2659 61.6048 -60.2411 58.6053 179.476 -0.7317 -178.1925 178.2166 0.7559 178.8898 -0.7319 -0.0751 -179.6968 -179.9876 -0.0806 0.0105 179.9175 179.996 0.9477 -0.0021 -179.0504 -178.6429 1.5046 -0.9915 179.156 -179.9458 -0.3505 -0.322 179.2733 -179.691 0.5699 0.1618 -179.5773 -179.9564 -0.0169 0.1359 -179.9246 -179.9635 0.0 -0.8815 179.082 -0.0252 179.7463 -179.6707 0.1009 -0.1114 179.9567 179.9255 -0.0064 0.0218 179.9537 -179.917 0.0149 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 273 294 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 49 49 49 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= 21321 NPrTT= 109444 LenC2= 17939 LenP2D= 55265. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 2.57D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 Using GEDIIS/GDIIS optimizer. local minimum Step number 73 out of a maximum of 273 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00187 0.00225 0.00271 0.00318 0.00422 0.00547 0.00636 0.00749 0.00984 0.01210 0.01281 0.01385 0.01540 0.01721 0.02030 0.02066 0.02166 0.02178 0.02190 0.02195 0.02209 0.02222 0.02245 0.02312 0.02344 0.02357 0.02415 0.02719 0.03302 0.03586 0.03872 0.04135 0.04730 0.05011 0.05446 0.05565 0.05618 0.05905 0.06210 0.06653 0.07631 0.09477 0.09644 0.10102 0.10341 0.10375 0.10736 0.10759 0.10931 0.11654 0.11766 0.11864 0.13572 0.14378 0.14672 0.15654 0.15869 0.15915 0.15959 0.15988 0.16005 0.16024 0.16060 0.16074 0.16170 0.16245 0.16388 0.16543 0.16627 0.16696 0.17369 0.19263 0.19413 0.21003 0.22235 0.22840 0.23478 0.23675 0.23755 0.24269 0.24423 0.24662 0.24859 0.24982 0.25272 0.25654 0.26858 0.27665 0.28656 0.28852 0.29264 0.29880 0.30773 0.31786 0.33386 0.33630 0.33880 0.33989 0.34107 0.34168 0.34182 0.34216 0.34272 0.34312 0.34357 0.34385 0.34444 0.34467 0.34564 0.34714 0.35186 0.35293 0.35325 0.35365 0.35440 0.35605 0.36781 0.38230 0.38747 0.39266 0.41130 0.41276 0.42109 0.42401 0.42479 0.43842 0.44248 0.45628 0.46736 0.46994 0.47438 0.47813 0.48137 0.48533 0.49422 0.49453 0.52115 0.52981 0.53381 0.55457 0.64993 RFO step: Lambda=-2.37891029D-07. 1 2 3 0.00190534 0.00000302 0.00000000 0.00000219 0.00000012 0.00000012 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 R51 R52 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 A91 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 2.83014 2.66501 2.69936 1.87223 2.69194 2.80396 2.67986 2.81375 2.67499 2.79969 2.65646 2.79634 2.67869 2.80584 2.96426 2.88731 2.90920 2.09485 2.89593 2.91604 2.08991 2.68674 2.69587 2.09953 2.67524 2.67362 2.69135 2.08884 2.08313 2.08613 2.62984 2.06748 2.62943 2.06270 2.67009 2.07081 2.66542 2.06738 2.67020 2.68850 2.69156 2.09252 2.07954 2.07998 2.09105 2.08730 2.08002 2.08259 2.09228 2.08754 2.08033 2.08923 2.02453 1.91081 1.82613 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2.09233 2.08760 2.08032 2.08923 2.02440 1.91067 1.82651 1.82788 2.00727 2.04859 1.98024 1.92613 1.94240 1.84931 1.98628 1.88422 1.86840 1.88235 1.96100 1.89332 1.95585 1.86260 1.90520 2.11235 2.09386 2.07692 1.85785 1.94133 1.84822 1.91623 1.95097 1.94657 2.07387 2.13583 2.07339 2.14111 2.00450 2.13730 1.92177 1.92590 1.94515 1.89639 1.88750 1.88584 2.06679 2.09994 2.11645 2.03488 2.10178 2.14652 2.11762 2.11396 2.05156 2.10061 2.11785 2.06439 2.23674 1.92378 2.12149 2.22704 1.92664 2.12890 2.05750 2.11283 2.11058 2.03748 2.15203 2.09084 2.11758 2.09427 2.07133 1.87850 1.90634 1.90373 1.89824 1.90064 1.97404 1.83835 1.91963 1.93664 1.91774 1.93061 1.91949 1.83110 1.93673 1.92024 1.93520 1.91661 1.92217 1.92604 1.84139 1.92093 1.92894 1.92344 1.92166 -2.85500 -0.76817 1.34947 0.20456 -2.96180 -1.00470 -3.10778 1.00560 -3.02548 0.16827 -0.26268 1.79541 -2.32220 3.02072 -0.15821 0.25956 -1.80376 2.32108 -2.09612 1.11720 -3.12054 1.09703 -1.03079 2.28971 -0.93301 3.13543 1.04446 -1.08722 1.20597 -1.93925 -1.04752 -3.13145 1.07910 -0.88009 1.28404 -2.89127 1.34259 -2.77647 -0.66859 -2.91558 -0.75145 1.35642 0.36354 -2.76665 -1.83464 1.31835 2.37721 -0.75298 1.33185 -1.79402 -2.76176 0.39555 -0.68140 2.47591 1.10602 -3.12543 -0.95307 -1.06122 0.99051 -3.12031 3.13734 -1.09411 1.07825 1.12472 -3.06515 -0.96988 -3.03575 -0.94242 1.15285 -0.97630 1.11702 -3.07090 -0.00696 -3.12191 3.12334 0.00839 3.13304 -0.00835 0.00262 -3.13877 -3.08764 0.04290 0.03880 -3.11384 3.10166 -0.06816 -0.02422 3.08915 -3.12834 0.01157 -0.01146 3.12845 -3.09434 -0.01018 0.04705 3.13122 3.10415 0.00381 -0.03572 -3.13606 3.06209 -0.00137 -0.06884 -3.13230 -3.09768 -0.02772 0.07129 3.14125 -0.00622 3.10051 -3.09969 0.00703 -0.01281 3.13236 -3.08049 0.06468 0.03714 -3.10799 3.09524 -0.04989 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000147 0.000021 0.009443 0.001905 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.408759e-07 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 R51 R52 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 8 8 9 9 9 10 10 11 12 12 13 14 14 14 15 15 16 16 17 17 18 18 19 21 22 24 24 25 25 25 26 26 26 27 27 27 11 13 11 38 19 24 20 24 21 25 22 26 23 27 9 10 12 28 11 14 29 13 15 30 17 18 16 31 32 33 19 34 20 35 22 36 21 37 20 23 23 39 40 41 42 43 44 45 46 47 48 49 1.4976 1.4103 1.4284 0.9907 1.4245 1.4838 1.4181 1.489 1.4155 1.4815 1.4057 1.4798 1.4175 1.4848 1.5686 1.5279 1.5395 1.1085 1.5325 1.5431 1.1059 1.4218 1.4266 1.111 1.4157 1.4148 1.4242 1.1054 1.1023 1.1039 1.3916 1.0941 1.3914 1.0915 1.413 1.0958 1.4105 1.094 1.413 1.4227 1.4243 1.1073 1.1004 1.1007 1.1065 1.1046 1.1007 1.1021 1.1072 1.1047 1.1009 1.1056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A91 11 11 19 20 21 22 23 9 9 9 10 10 12 8 8 8 11 11 14 8 8 13 1 1 1 2 2 9 8 8 17 1 1 10 9 9 9 31 31 32 10 10 19 13 13 20 12 12 22 12 12 21 3 3 15 4 4 16 5 5 18 6 6 17 7 7 21 3 3 3 4 4 39 5 5 5 41 41 42 6 6 6 44 44 45 7 7 7 47 47 48 1 2 3 4 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 13 38 24 24 25 26 27 10 12 28 12 28 28 11 14 29 14 29 29 13 15 15 2 9 30 9 30 30 17 18 18 10 16 16 31 32 33 32 33 33 19 34 34 20 35 35 22 36 36 21 37 37 15 20 20 16 19 19 18 23 23 17 23 23 21 22 22 4 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 47 48 49 48 49 49 115.9969 109.4812 104.6295 104.7062 115.0005 117.4246 113.4818 110.3591 111.289 105.9548 113.8074 107.9592 107.0534 107.8555 112.3574 108.4709 112.0656 106.7204 109.1578 121.0259 119.9707 119.0002 106.4449 111.2298 105.8838 109.7987 111.785 111.5337 118.8295 122.3712 118.7936 122.6795 114.8479 122.4564 110.1099 110.343 111.4517 108.6547 108.1457 108.0503 118.4192 120.3167 121.2641 116.5918 120.4215 122.9867 121.3403 121.1222 117.5346 120.3504 121.3428 118.2873 128.164 110.2159 121.5508 127.6033 110.3839 121.9768 117.8734 121.0592 120.9373 116.7119 123.3374 119.7877 121.3432 119.9838 118.6727 107.6219 109.2259 109.0808 108.7562 108.9024 113.1077 105.3267 109.9872 110.9693 109.8771 110.6176 109.9727 104.8961 110.9684 110.0199 110.8619 109.8209 110.1575 110.3572 105.502 110.0513 110.5328 110.203 110.1011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 13 13 11 11 38 38 38 24 24 19 19 19 24 24 20 20 20 25 25 21 21 21 26 26 22 22 22 27 27 23 23 23 10 10 10 12 12 12 28 28 28 9 9 12 12 28 28 9 9 10 10 28 28 8 8 8 14 14 14 29 29 29 8 8 8 11 11 11 29 29 29 8 8 15 15 8 8 13 13 8 8 18 18 8 8 17 17 1 1 10 10 10 10 34 34 13 13 35 35 12 12 36 36 12 12 37 37 3 3 15 15 5 5 18 18 6 6 17 1 1 1 1 1 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 11 11 11 13 13 11 11 11 19 19 24 24 24 20 20 24 24 24 21 21 25 25 25 22 22 26 26 26 23 23 27 27 27 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 22 22 22 22 21 21 21 21 20 20 20 20 23 23 23 23 23 23 23 2 9 30 10 16 1 9 30 15 20 4 39 40 16 19 3 39 40 18 23 41 42 43 17 23 44 45 46 21 22 47 48 49 11 14 29 11 14 29 11 14 29 13 15 13 15 13 15 17 18 17 18 17 18 1 2 30 1 2 30 1 2 30 31 32 33 31 32 33 31 32 33 1 16 1 16 19 34 19 34 22 36 22 36 21 37 21 37 20 35 20 35 3 20 3 20 4 19 4 19 6 23 6 23 5 23 5 23 4 16 4 16 7 22 7 22 7 21 7 -163.5586 -43.9851 77.3433 11.7046 -169.7265 -57.5537 -178.0533 57.6145 -173.2531 9.7736 -15.2595 102.6499 -133.2641 172.9803 -9.189 15.078 -103.1346 133.1977 -120.0977 64.0117 -178.8253 62.827 -59.0864 131.3057 -53.3554 179.7344 59.9606 -62.2079 68.9074 -111.3005 -59.9451 -179.3612 61.8948 -50.4352 73.5689 -165.667 76.9153 -159.0805 -38.3164 -167.0605 -43.0563 77.7078 20.8467 -158.4996 -105.0982 75.5555 136.2187 -43.1276 76.3125 -102.8078 -158.2348 22.6449 -39.035 141.8447 63.3535 -179.0894 -54.6114 -60.8266 56.7305 -178.7916 179.7334 -62.7095 61.7684 64.4759 -175.5875 -55.538 -173.8917 -53.9551 66.0944 -55.892 64.0447 -175.9059 -0.4057 -178.8666 178.9468 0.4859 179.5108 -0.4729 0.1513 -179.8324 -176.8994 2.4663 2.2528 -178.3815 177.7201 -3.9155 -1.4005 176.9639 -179.2366 0.6642 -0.6642 179.2366 -177.2544 -0.5876 2.7292 179.3959 177.8245 0.2219 -2.0735 -179.6761 175.4277 -0.0856 -3.9599 -179.4733 -177.5108 -1.6149 4.0755 179.9714 -0.3611 177.6128 -177.5688 0.4051 -0.6855 179.5198 -176.4502 3.7551 2.11 -178.0924 177.3121 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 352.20979999999975 AuxInfo=1/0/N:14,25,26,27,18,17,15,16,24,9,12,10,13,19,20,21,22,8,23,11,2,5,6,7,3,4,1/E:(2,3)(5,6)(16,17)(22,23)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3/rA:49OOOOOOOCCC3CC3C3CC3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s1s2s9;s8;s1s10;s9;s10;s13;s12;s12;s3s15;s4s16s19;s5s18;s6s17;s7s21s22;s3s4;s5;s6;s7;s8;s9;s11;s14;s14;s14;s15;s16;s17;s18;s2;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.338587 0.000000 5.473203 7.645322 0.000000 4.782889 7.118074 2.409228 0.000000 6.038636 6.520801 6.711646 7.440288 0.000000 7.532756 7.343420 8.339243 9.782857 4.789408 0.000000 7.695494 7.719339 8.258047 9.489375 2.770495 2.769154 0.000000 2.957318 3.771803 4.966347 5.639773 4.902816 4.902181 5.669712 0.000000 2.461083 2.409328 6.194514 6.403468 5.626203 5.541844 6.390967 1.548085 0.000000 2.453109 4.165903 3.684629 4.123361 5.106642 6.102702 6.442289 1.518025 2.527848 0.000000 1.429111 1.427960 6.304914 5.994048 5.492693 6.536398 6.821567 2.523344 1.536982 2.788179 0.000000 4.001056 4.484631 5.482783 6.415744 3.647600 3.647333 4.143131 1.526581 2.534366 2.556031 3.294645 0.000000 1.371866 3.586688 4.107948 3.672829 5.661930 7.254448 7.368403 2.553081 2.827419 1.413648 2.360735 3.613161 0.000000 3.003344 2.910373 6.620640 6.746627 7.127560 6.517534 7.746663 2.539491 1.539719 3.256934 2.545656 3.813873 3.418417 0.000000 3.714717 5.569910 2.440849 3.572822 5.324074 6.357560 6.616461 2.527641 3.832966 1.406989 4.185262 3.182980 2.435232 4.419133 0.000000 2.345006 4.679852 3.571720 2.440127 6.357825 8.431341 8.329891 3.842353 4.216770 2.448446 3.610379 4.810797 1.400019 4.637988 2.824615 0.000000 5.231865 5.349411 6.453944 7.650703 4.152233 2.380844 3.660807 2.521643 3.313222 3.772888 4.361284 1.389717 4.915983 4.366929 4.224194 6.134556 0.000000 4.140831 4.782139 5.412077 6.178786 2.380787 4.151885 3.661017 2.522331 3.384586 2.932898 3.562469 1.389943 3.713677 4.824148 3.427975 4.707821 2.416021 0.000000 4.125296 6.284628 1.360974 2.271902 6.025582 7.649115 7.645958 3.784569 4.905563 2.392917 4.950835 4.458925 2.755663 5.382134 1.379776 2.404071 5.564859 4.445763 0.000000 3.603035 5.921096 2.271984 1.360839 6.495473 8.569052 8.421705 4.289101 5.056317 2.771270 4.725668 5.119898 2.379882 5.470603 2.405351 1.378735 6.371361 4.983414 1.373741 0.000000 5.456759 5.851421 6.341627 7.260912 1.362381 3.664222 2.389216 3.805784 4.596364 4.296429 4.773305 2.407311 5.075238 6.054905 4.600458 5.984595 2.789901 1.394827 5.553265 6.162141 0.000000 6.324682 6.323365 7.251246 8.548578 3.664575 1.362222 2.388795 3.805248 4.543942 4.908365 5.395650 2.407061 6.011112 5.697203 5.220871 7.161357 1.394814 2.789707 6.484025 7.330264 2.416155 0.000000 6.419107 6.542044 7.201502 8.376894 2.395105 2.394638 1.363538 4.306175 5.071795 5.119071 5.567432 2.779593 6.077006 6.423034 5.377524 7.097695 2.416060 2.415964 6.479057 7.240312 1.394984 1.394971 0.000000 5.758934 8.062452 1.442080 1.442103 7.528175 9.627029 9.369237 5.939291 6.972389 4.500707 6.817799 6.564099 4.486525 7.336216 3.520637 3.519693 7.659682 6.364130 2.163326 2.163304 7.323666 8.473873 8.324004 0.000000 6.770255 7.614665 6.305352 7.212372 1.426152 5.511631 3.394348 5.612864 6.576340 5.543341 6.463867 4.449391 6.149048 8.010047 5.407826 6.603267 4.965791 3.218264 5.892735 6.459048 2.378098 4.467434 3.233507 7.091557 0.000000 8.023308 7.408750 9.542134 10.813034 5.511840 1.426217 3.394070 5.612673 5.896180 6.951565 6.852277 4.449600 7.973203 6.816756 7.419441 9.239928 3.218755 4.965870 8.739629 9.546447 4.467318 2.378173 3.233244 10.784012 6.440527 0.000000 8.073589 7.843716 9.204839 10.177171 2.910020 3.813405 1.425719 6.444101 6.920883 7.200794 7.119447 4.956457 7.929654 8.350637 7.540995 8.885302 4.630810 4.287143 8.510196 9.119977 2.979292 3.455476 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0 352.20979999999975 AuxInfo=1/0/N:14,25,26,27,18,17,15,16,24,9,12,10,13,19,20,21,22,8,23,11,2,5,6,7,3,4,1/E:(2,3)(5,6)(16,17)(22,23)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3/rA:49OOOOOOOCCC3CC3C3CC3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s1s2s9;s8;s1s10;s9;s10;s13;s12;s12;s3s15;s4s16s19;s5s18;s6s17;s7s21s22;s3s4;s5;s6;s7;s8;s9;s11;s14;s14;s14;s15;s16;s17;s18;s2;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.344062 0.000000 5.589825 7.765366 0.000000 4.905265 7.242989 2.399236 0.000000 5.908390 6.598006 6.984367 7.531351 0.000000 7.331110 6.963504 8.920874 10.121167 4.959071 0.000000 7.547481 7.556370 8.855928 9.828669 2.890374 2.906089 0.000000 2.973264 3.779515 5.087885 5.739485 5.008378 4.937060 5.810358 0.000000 2.500705 2.423178 6.285483 6.491313 5.815383 5.420736 6.480680 1.568617 0.000000 2.485047 4.195342 3.787251 4.213295 5.181002 6.226417 6.627790 1.527899 2.542177 0.000000 1.497647 1.428439 6.492540 6.202164 5.501979 6.182714 6.646877 2.506614 1.532461 2.850091 0.000000 3.884347 4.414830 5.698274 6.523248 3.725231 3.714911 4.273659 1.539481 2.565949 2.569717 3.159835 0.000000 1.410261 3.628508 4.187226 3.757749 5.618900 7.247775 7.405155 2.568113 2.859076 1.421761 2.466439 3.559343 0.000000 3.015602 2.912364 6.526237 6.642842 7.301303 6.574642 7.935869 2.585186 1.543103 3.186350 2.550749 3.909882 3.350092 0.000000 3.767258 5.618187 2.532957 3.642474 5.492990 6.701293 7.000341 2.558789 3.851672 1.426592 4.273435 3.291465 2.454228 4.315746 0.000000 2.388550 4.728190 3.648801 2.520961 6.312438 8.517483 8.426868 3.891913 4.261092 2.494612 3.742850 4.804251 1.424202 4.541563 2.878087 0.000000 5.094647 5.138857 6.814040 7.855447 4.224265 2.399618 3.748907 2.544794 3.257266 3.843390 4.113366 1.415675 4.895780 4.476009 4.438194 6.180749 0.000000 4.050708 4.857051 5.596363 6.254889 2.420765 4.234824 3.765241 2.589213 3.543343 2.964554 3.568261 1.414820 3.669258 4.968278 3.523638 4.681946 2.436246 0.000000 4.186897 6.344086 1.424515 2.324558 6.152188 8.008146 8.025275 3.824227 4.931196 2.421064 5.070148 4.549172 2.778264 5.251633 1.391649 2.452571 5.770155 4.509326 0.000000 3.652104 5.973835 2.327437 1.418122 6.528014 8.813615 8.672684 4.338229 5.090205 2.810439 4.856718 5.166270 2.395531 5.339696 2.447685 1.391435 6.508236 4.999593 1.413011 0.000000 5.323087 5.852198 6.647770 7.401061 1.415544 3.762847 2.476157 3.879142 4.725860 4.364536 4.708051 2.451089 5.038306 6.206211 4.780545 5.975588 2.809643 1.410477 5.706523 6.235267 0.000000 6.160384 6.085325 7.719821 8.811295 3.756032 1.405737 2.460883 3.859359 4.517274 5.015998 5.135291 2.466036 6.000988 5.820494 5.506319 7.222130 1.412950 2.832637 6.764371 7.514281 2.448926 0.000000 6.257824 6.392879 7.670178 8.627243 2.471000 2.491076 1.417500 4.394798 5.131894 5.240319 5.382773 2.856980 6.068319 6.576790 5.669668 7.144384 2.454516 2.465108 6.757450 7.412088 1.422692 1.424313 0.000000 5.944672 8.253911 1.483790 1.488970 7.632317 10.126569 9.813705 6.115212 7.140914 4.665233 7.076907 6.750721 4.636848 7.348438 3.667390 3.665744 7.979461 6.472474 2.301863 2.302214 7.506600 8.857240 8.667442 0.000000 7.179041 8.023064 7.264799 8.076913 1.481533 5.450126 3.077585 6.034297 7.040617 6.124845 6.863671 4.724921 6.698324 8.479765 6.130120 7.256378 5.063148 3.511774 6.690565 7.224464 2.443635 4.408798 3.091680 7.926699 0.000000 8.602247 8.396337 9.526503 10.937786 5.426752 1.479758 2.967405 6.104681 6.778181 7.273548 7.543160 4.823971 8.379476 7.911053 7.526611 9.566271 3.594202 5.149479 8.781329 9.706442 4.434703 2.466158 3.084250 10.770725 5.529133 0.000000 7.757063 7.512203 9.747352 10.423304 3.143006 3.844046 1.484788 6.502065 6.904312 7.294090 6.799065 5.024341 7.840012 8.410542 7.855652 8.848638 4.638906 4.385017 8.816204 9.266961 3.114139 3.464196 2.427171 10.570870 3.574672 4.093772 0.000000 3.867263 4.557107 5.157063 6.134045 5.767670 4.929045 6.232153 1.108545 2.155319 2.146590 3.432890 2.144721 3.350336 2.646301 2.721340 4.557340 2.666031 3.379058 4.059173 4.796439 4.545228 4.053026 4.838273 6.342777 6.642239 6.012701 7.086131 0.000000 3.428426 2.659432 7.207900 7.540866 5.837312 4.706846 6.034941 2.186980 1.105931 3.474063 2.132302 2.633819 3.897157 2.173555 4.706508 5.313879 2.855703 3.712956 5.884084 6.129426 4.652003 3.998763 4.771368 8.132288 7.073631 6.134411 6.402435 2.589441 0.000000 2.094782 2.110163 6.622188 6.403928 4.512282 5.694853 5.764679 2.715221 2.198337 3.091479 1.111025 2.801993 2.830341 3.524006 4.422187 4.039746 3.778932 2.850174 5.229348 5.073020 3.826615 4.563354 4.575954 7.199346 5.924243 7.003645 5.816550 3.767348 2.500974 0.000000 4.045692 3.887624 6.792629 7.228886 7.742694 6.354001 8.063586 2.869460 2.185387 3.683555 3.502887 4.120110 4.167295 1.105367 4.586641 5.341831 4.405230 5.361938 5.633434 5.946611 6.531922 5.772938 6.719318 7.765684 8.824996 7.629300 8.670172 2.492771 2.485727 4.360104 0.000000 3.315614 2.539394 7.476474 7.349247 7.942703 7.157808 8.533083 3.539539 2.186098 4.120450 2.760056 4.726673 4.008712 1.102346 5.327546 5.128229 5.218626 5.715972 6.176308 6.088300 6.891973 6.483235 7.228459 8.188685 9.207596 8.558302 8.856190 3.700269 2.540708 3.798737 1.793463 0.000000 2.752217 3.366123 5.797412 5.761243 7.557044 7.343173 8.507905 2.818289 2.201320 2.862582 2.872834 4.310255 2.837438 1.103930 3.850087 3.801416 5.100481 5.222119 4.566337 4.541184 6.563828 6.471217 7.112493 6.517777 8.685004 8.617472 9.026410 2.887078 3.102143 3.876846 1.789009 1.785484 0.000000 4.669081 6.283260 2.846105 4.494642 5.562608 6.233735 6.716891 2.768227 4.238861 2.192677 4.927867 3.253697 3.450517 4.715817 1.094062 3.972115 4.133534 3.635880 2.171179 3.443860 4.733537 5.144204 5.423639 4.213141 6.024411 6.918260 7.739940 2.588303 4.924517 5.020551 4.749298 5.792758 4.395387 0.000000 2.591741 4.794930 4.513143 2.858847 6.916083 9.336916 9.142863 4.757144 4.856000 3.477141 4.071310 5.652797 2.189550 5.052419 3.969447 1.091535 7.029155 5.458640 3.456088 2.186628 6.697530 8.039489 7.902042 4.232255 7.920629 10.435802 9.423374 5.481879 5.888297 4.391849 5.958670 5.441744 4.299936 5.063479 0.000000 5.448817 5.291041 7.201108 8.314129 5.319901 2.568311 4.609821 2.755605 3.249900 4.199175 4.411393 2.192861 5.295462 4.173744 4.792259 6.623215 1.095828 3.440509 6.176075 6.955095 3.904986 2.151469 3.431636 8.435936 6.123916 3.780765 5.500988 2.500781 2.714022 4.321475 3.857532 4.896165 4.899285 4.408737 7.480001 0.000000 3.563641 4.811099 4.964335 5.348324 2.607837 5.328737 4.629819 2.832855 3.760758 2.630151 3.477072 2.192899 3.044740 5.085419 3.139957 3.838145 3.439999 1.094012 3.853183 4.151972 2.156111 3.925896 3.441756 5.658485 3.684585 6.211950 5.116079 3.738268 4.191078 2.786310 5.631290 5.820598 5.132965 3.523198 4.569802 4.366003 0.000000 2.502144 0.990741 8.074199 7.295273 6.697323 7.610818 7.890479 4.492590 3.291236 4.693036 1.991468 5.019903 3.890327 3.810881 6.089833 4.787690 5.836365 5.218177 6.661990 6.114949 6.143436 6.674047 6.800301 8.406165 8.149079 9.018994 7.700777 5.366015 3.567638 2.370343 4.830952 3.415739 4.103880 6.847692 4.657123 6.108627 5.029218 0.000000 6.423411 8.730112 2.123639 2.122136 7.331291 10.271131 9.653404 6.594434 7.684967 5.177670 7.514557 7.009492 5.147855 8.072534 4.191623 4.186290 8.239515 6.519357 2.915536 2.914894 7.398164 8.970297 8.613434 1.107313 7.483457 10.827538 10.374564 6.912399 8.627928 7.481313 8.527052 8.915253 7.314473 4.678773 4.692604 8.810668 5.656462 8.814069 0.000000 6.747549 9.042898 2.116637 2.118875 8.709108 11.006510 10.822400 6.920092 7.907454 5.490976 7.919020 7.661619 5.462746 7.943429 4.455811 4.450766 8.848707 7.484962 3.130623 3.128020 8.542322 9.777447 9.661329 1.100443 8.969061 11.633610 11.622160 7.034200 8.921206 8.134997 8.296942 8.769462 7.039990 4.913785 4.928786 9.222390 6.707915 9.216838 1.842164 0.000000 7.671939 8.560043 7.768044 8.367826 2.066033 6.447769 3.885033 6.876490 7.811089 6.832214 7.457111 5.635026 7.236035 9.259101 6.843812 7.653318 6.068758 4.327106 7.242873 7.632629 3.334087 5.422279 4.055313 8.254475 1.100679 6.513933 4.053309 7.562673 7.885983 6.471655 9.687759 9.940968 9.418287 6.843257 8.210680 7.146234 4.305768 8.568400 7.696034 9.305728 0.000000 7.119807 8.221585 6.422773 7.439882 2.130745 5.700195 3.730986 5.819483 7.009743 5.755409 6.952965 4.636878 6.434405 8.354425 5.521013 6.891926 5.072731 3.498380 6.002837 6.664560 2.747823 4.609153 3.490979 7.128500 1.106536 5.734543 4.498287 6.327900 7.161109 6.122956 8.648544 9.175510 8.456445 5.332740 7.638392 6.085245 3.567179 8.405575 6.666977 8.133875 1.806689 0.000000 7.889907 8.518158 8.053387 9.026832 2.141549 4.952224 2.392477 6.460941 7.443065 6.766644 7.404569 5.030486 7.459527 8.895925 6.791596 8.137578 5.059653 4.007661 7.485335 8.119235 2.734232 4.142214 2.835990 8.827353 1.104554 4.803145 3.030436 6.967933 7.328339 6.466161 9.142470 9.617056 9.206006 6.553384 8.842106 6.065402 4.426793 8.710682 8.423471 9.847204 1.813213 1.810917 0.000000 9.376701 8.966473 10.484991 11.908586 6.451227 2.058792 3.858676 6.867031 7.398260 8.129552 8.230822 5.680747 9.232081 8.437571 8.432895 10.468924 4.354821 6.126744 9.725249 10.651523 5.453995 3.339423 4.073604 11.759039 6.578737 1.100698 4.781635 6.698161 6.649410 7.749343 8.070740 9.013455 9.219307 7.807718 11.327963 4.326656 7.206617 9.623783 11.857660 12.598316 7.533845 6.821012 5.807482 0.000000 8.875240 8.723399 9.781470 11.118509 4.964194 2.138079 2.259139 6.575479 7.275774 7.633881 7.853453 5.161028 8.661270 8.530054 7.877799 9.787808 4.104012 5.190825 9.054823 9.927316 4.214966 2.772859 2.855273 10.947760 4.915862 1.102059 3.342926 6.633735 6.669802 7.178996 8.363316 9.165377 9.203742 7.328817 10.620281 4.524147 6.204157 9.248916 10.897508 11.859583 5.815955 5.255291 4.061014 1.813846 0.000000 8.685274 8.727627 8.974976 10.574801 5.606574 2.130102 3.500530 6.006227 6.881834 7.075962 7.754796 4.812930 8.291468 7.930764 7.130948 9.410640 3.661821 5.183850 8.359155 9.400952 4.595664 2.776683 3.420816 10.276189 5.553527 1.107189 4.824618 5.779958 6.365688 7.282355 7.577986 8.684983 8.541900 6.400154 10.347190 3.794988 6.197538 9.388568 10.341124 11.085742 6.588775 5.545917 4.880667 1.806617 1.811453 0.000000 7.296952 7.213584 9.347682 9.830846 2.477988 4.617754 2.136840 6.400462 6.801995 6.998294 6.479481 4.984154 7.390137 8.340738 7.574467 8.288827 4.911911 4.093387 8.408208 8.733516 2.854067 3.943365 2.708876 10.042452 3.073572 4.994691 1.104681 7.118096 6.438277 5.423825 8.727958 8.775916 8.864326 7.586834 8.788754 5.878039 4.623027 7.282301 9.786814 11.118763 3.355560 4.094241 2.827880 5.771157 4.284873 5.613809 0.000000 8.847998 8.587457 10.630833 11.368468 3.931913 4.463343 2.071289 7.555396 7.988084 8.339205 7.898193 6.056125 8.907856 9.485212 8.829928 9.883165 5.588662 5.405270 9.768303 10.252305 4.073618 4.314978 3.326765 11.451790 4.029606 4.394839 1.100865 8.094218 7.458949 6.910925 9.709436 9.929837 10.110927 8.659828 10.457813 6.403227 6.114880 8.756835 11.195518 12.502224 4.365485 4.983288 3.289459 4.962621 3.466406 5.148386 1.812542 0.000000 7.569525 7.002873 10.119009 10.712474 3.816409 3.590493 2.133664 6.374923 6.545480 7.320127 6.457376 4.982670 7.819935 8.012345 8.043840 8.932430 4.477550 4.573710 9.082495 9.481330 3.516211 3.385437 2.719395 10.966941 4.509811 4.102979 1.105571 6.952500 5.910714 5.529900 8.261344 8.350755 8.727521 7.967183 9.469526 5.215488 5.368615 7.219119 10.864833 12.008039 5.024685 5.382498 4.052997 4.629839 3.545712 4.982525 1.812776 1.808524 0.000000 0.2638891 0.1132695 0.0961268 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= 303 303 304 305 305 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 21321 NPrTT= 109444 LenC2= 17748 LenP2D= 54511. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 2.96D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 302 302 303 303 303 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1299.75545456852 -1299.85575813649 -0.100303567980 -1300.09312147379 -0.237363337295 -1300.10840956689 -0.015288093103 -1300.13457919741 -0.026169630517 -1300.13769490936 -0.003115711949 -1300.13778791225 -0.000093002894 -1300.13779921079 -0.000011298541 -1300.13752399673 0.000275214059 -1300.13752444553 -0.000000448794 -1300.13752478312 -0.000000337588 -1300.13752533527 -0.000000552159 -1300.13752535717 -0.000000021893 -1300.13752535951 -0.000000002342 -1300.13752535997 -0.000000000461 -1300.13752535989 0.000000000082 -1300.13752535992 -0.000000000029 -1300.13752536 17 1.296332422438e+03 -8.198953166892e+03 3.023254326357e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1238869852. IVT= 318832 IEndB= 318832 NGot= 2818572288 MDV= 1595330217 LenX= 1595330217 LenY= 1595231180 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 49455 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.35152111e-01 -2.56869505e-01 -7.06620730e-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 49 8 8 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 -0.014569822 0.016321528 -0.015621269 -0.004527293 0.007752691 0.010855889 -0.005574958 -0.021045944 0.013404308 -0.018962717 -0.009669514 -0.006175023 0.011043252 0.001326179 -0.038242093 0.014866959 -0.014518682 0.031432473 0.019700471 -0.014229722 0.022280921 0.002387613 -0.001540047 0.001794628 -0.007287531 0.009400369 0.007300594 0.008511379 0.007129003 -0.002995644 0.032493119 0.012627952 0.006884809 -0.026966041 0.005860883 0.002107315 -0.002414241 -0.014886639 0.013648741 -0.002387958 0.003021505 -0.002661946 0.002651678 0.001117051 0.002059305 -0.009790256 0.001228747 -0.008913853 0.001184670 0.003103077 0.005506738 0.000997018 -0.003127004 -0.009811089 0.042783071 0.024718577 0.010949275 0.011911534 0.041160314 -0.024633406 -0.017550556 0.011526293 0.014322523 -0.011956229 0.008188417 -0.001890629 -0.001592639 -0.001418024 -0.005982276 -0.044883652 -0.057211115 0.014431702 -0.002570406 -0.016776155 0.002736215 0.010071080 0.008395135 -0.003047797 0.013680542 -0.003120284 -0.018430043 0.001736336 0.004553590 0.004580012 0.004828151 -0.003195206 -0.004518212 0.004280741 -0.013644310 -0.001586758 0.003373073 -0.000974769 0.005834302 -0.000922569 0.004464765 -0.003924642 -0.006223421 -0.002308549 0.000225170 0.004346049 -0.001463891 0.003795536 -0.001888479 0.003060903 -0.004091682 0.001028619 0.002656476 0.005392423 -0.005860298 -0.001921151 -0.001418478 -0.002305472 0.003647822 -0.017054121 0.001547552 -0.005851197 -0.004131765 -0.005141551 0.001681815 0.004826951 0.000890273 -0.000475249 -0.005804979 -0.008141415 -0.002307163 0.004402115 0.003674049 -0.004639806 0.007220404 0.002743085 -0.001980053 0.004661088 -0.003198334 0.009876669 -0.002172352 0.004159852 0.000765364 -0.009011309 -0.003478207 -0.001785731 -0.007749600 0.007110311 -0.000619504 0.003488276 -0.003806432 0.005124584 -0.004272745 0.057211115 0.012605517 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1300.18471355941 -1300.18473305333 -0.000019493921 -1300.18473281327 0.000000240061 -1300.18473321840 -0.000000405132 -1300.18473325195 -0.000000033542 -1300.18473325729 -0.000000005341 -1300.18473325777 -0.000000000479 -1300.18473325784 -0.000000000076 -1300.18473325777 0.000000000072 -1300.18473326 9 1.294153990059e+03 -8.106954598548e+03 2.978970579522e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1238869852. IVT= 318832 IEndB= 318832 NGot= 2818572288 MDV= 1595330217 LenX= 1595330217 LenY= 1595231180 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 49455 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.809196 -18.806702 -18.787533 -18.786242 -18.782520 -18.780950 -18.777102 -10.015617 -10.004918 -9.969654 -9.965646 -9.965484 -9.963361 -9.963222 -9.961334 -9.944108 -9.941203 -9.936241 -9.922966 -9.920170 -9.917084 -9.913799 -9.913445 -9.910950 -9.902997 -9.902024 -9.877334 -1.025258 -0.984639 -0.970380 -0.953940 -0.942795 -0.941489 -0.932865 -0.792447 -0.780474 -0.748661 -0.699834 -0.688179 -0.685850 -0.684929 -0.647369 -0.633679 -0.622748 -0.618401 -0.611102 -0.589192 -0.566754 -0.565896 -0.541747 -0.529396 -0.509679 -0.495232 -0.475401 -0.468937 -0.467135 -0.459812 -0.457532 -0.451217 -0.441247 -0.424833 -0.421453 -0.417160 -0.411162 -0.405967 -0.403619 -0.400291 -0.396869 -0.388632 -0.385597 -0.384101 -0.375231 -0.367810 -0.359938 -0.357039 -0.346573 -0.336520 -0.333383 -0.330824 -0.324277 -0.321504 -0.317484 -0.311948 -0.304634 -0.303981 -0.300210 -0.298224 -0.289005 -0.279312 -0.271972 -0.254705 -0.248630 -0.242026 -0.237350 -0.222714 -0.210086 -0.202309 -0.194125 -0.172825 -0.044082 -0.039813 -0.033172 -0.018401 0.020505 0.028202 0.040562 0.051135 0.053283 0.057751 0.061802 0.072046 0.075533 0.097635 0.099625 0.103261 0.108901 0.110055 0.118755 0.121361 0.125102 0.128735 0.131180 0.138124 0.140810 0.144232 0.151528 0.154561 0.155024 0.160711 0.164798 0.170978 0.171875 0.173008 0.175397 0.179671 0.182715 0.184267 0.191092 0.194543 0.198706 0.203414 0.206987 0.214250 0.219548 0.225629 0.230662 0.234162 0.235765 0.241749 0.246017 0.247243 0.252723 0.254062 0.264175 0.266009 0.271173 0.278191 0.283206 0.287873 0.290094 0.300342 0.306958 0.310923 0.314037 0.317770 0.321550 0.326814 0.332270 0.336411 0.347591 0.355747 0.365953 0.369732 0.370913 0.375317 0.379913 0.385894 0.392387 0.401559 0.407176 0.409873 0.412505 0.422482 0.427122 0.431689 0.438247 0.438552 0.445235 0.449067 0.453987 0.458373 0.468426 0.475230 0.485739 0.500519 0.509052 0.514245 0.525641 0.535228 0.545771 0.551880 0.572446 0.574681 0.589418 0.600102 0.602234 0.606595 0.613412 0.624139 0.638432 0.644891 0.645449 0.668078 0.687229 0.706871 0.719665 0.733758 0.745888 0.755564 0.774293 0.787820 0.797050 0.802746 0.805644 0.813830 0.820226 0.824928 0.836978 0.846990 0.856644 0.862988 0.867205 0.881304 0.902617 0.904865 0.914886 0.921462 0.926659 0.934041 0.942541 0.953494 0.968897 0.969438 0.987224 0.996262 1.010150 1.022170 1.038891 1.043228 1.054062 1.056827 1.068201 1.072751 1.082515 1.088052 1.093676 1.108849 1.124176 1.125621 1.130387 1.134049 1.140046 1.154782 1.161856 1.168567 1.173338 1.182194 1.194639 1.198681 1.206757 1.218073 1.230863 1.265830 1.293276 1.310202 1.353465 1.393803 1.420433 1.463896 1.468849 1.703825 1.716485 1.748251 1.761661 1.772322 1.787278 1.870298 22.279754 22.364007 22.458712 22.494429 22.514898 22.527064 22.532681 22.534513 22.573106 22.578629 22.585080 22.634284 22.659034 22.670124 22.685270 22.709198 22.727021 22.737903 22.790620 22.802136 41.517116 41.531499 41.540043 41.551169 41.558572 41.578153 41.598750 29.116412 29.116483 29.117637 29.115422 29.117483 29.117281 29.117158 15.959606 15.960541 15.953899 15.955662 15.955581 15.953580 15.955339 15.954772 15.958507 15.958499 15.958449 15.956396 15.954618 15.954227 15.953934 15.956790 15.953565 15.953015 15.952470 15.956463 2.304577 2.411927 2.408620 2.536978 2.651325 2.813836 2.664600 1.566270 1.591615 1.537208 1.736125 1.710682 1.727634 1.734519 1.612999 1.671399 1.629517 1.645766 1.687834 1.855014 1.620979 1.641137 1.655193 1.667352 1.833093 1.666460 1.513338 1.381349 1.401001 1.279166 1.584712 1.641947 1.594137 1.525743 1.553742 1.249658 1.404334 1.666615 1.205975 1.350277 1.230564 1.518877 1.367676 1.237383 1.216807 1.263333 1.328784 1.286549 1.399228 1.260750 1.599227 1.492186 1.898463 2.111418 1.776896 1.729809 2.092851 2.051493 1.636470 1.566511 1.808705 1.775278 1.880860 2.123325 2.174012 1.928563 1.932235 2.166194 1.740257 1.734375 1.884355 1.995115 1.565924 1.622335 1.643070 1.867375 2.019278 2.162232 1.562561 1.917657 2.402948 2.013447 2.171756 1.847925 1.803818 1.605652 1.551499 1.298396 1.505723 1.387676 1.371361 1.467158 1.391142 1.641511 1.436745 1.819607 1.505927 1.286354 1.409801 1.536307 1.320765 1.235503 1.588150 1.496825 1.264139 1.731868 1.508931 1.626042 1.334156 1.277377 1.505703 1.729559 1.641896 2.330089 2.035101 1.807720 1.578877 1.494976 1.643093 1.321544 1.557495 1.425388 1.643875 1.779527 1.741619 1.666815 1.570296 1.509092 1.443145 1.592046 1.686505 1.681429 1.762000 1.873318 1.786116 1.968649 2.031837 1.829219 1.409017 1.649071 1.576140 1.440097 1.734539 1.798103 2.021362 2.070786 1.900053 1.963833 2.060484 2.223449 1.966250 2.219889 1.964347 2.235862 2.225177 2.220969 2.070357 2.147796 2.048778 1.969711 1.960187 2.021172 2.065802 1.900413 1.843640 2.001738 1.791630 1.956244 1.860254 1.915141 2.074131 2.024947 1.988755 2.082522 2.068828 2.284820 2.067727 2.602166 2.476402 2.906939 2.492136 3.052407 2.468566 2.328430 2.254350 2.236126 2.232699 2.368429 2.350175 2.369648 2.550081 2.591943 2.432141 2.361787 2.369012 2.600097 2.522676 2.627156 2.570682 2.499166 2.708715 2.774716 3.072731 2.664760 2.869125 2.970309 2.969216 2.886787 2.806903 2.764707 2.817711 2.842991 2.734917 2.776328 2.828833 2.665092 2.759281 2.784256 2.766974 2.764939 2.883025 2.849815 2.867468 2.782956 2.741562 2.730200 2.828661 2.694637 2.888954 2.640630 2.706974 2.732890 2.848349 2.890731 2.800828 2.813946 2.954260 2.700447 2.715234 2.746637 2.771012 2.866901 2.895959 2.918865 2.977870 2.928557 2.861198 2.796676 2.853966 2.930347 2.980916 3.102918 3.203454 5.256199 5.326293 5.399935 5.197273 5.519545 5.432884 5.394320 57.405990 57.403757 57.393667 57.405271 57.391993 57.393086 57.401201 57.400245 57.403636 57.407755 57.408486 57.405860 57.397784 57.400051 57.389072 57.398005 57.401655 57.398765 57.386529 57.386459 105.845791 105.845502 105.843315 105.838509 105.840635 105.839954 105.840825 1.294153990059D+03 PT53400.900S 2017-07-20T20:15:56.000+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 49 O O 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 -0.202054 -0.402730 -0.219678 -0.215899 -0.289859 -0.266336 -0.253220 -0.369336 -0.122331 0.374703 -0.193477 0.683008 0.189123 -0.740626 -0.543335 -0.538455 -0.683325 -0.584480 0.145642 0.189277 0.245795 0.296368 -0.029541 -0.261543 -0.536794 -0.532853 -0.529810 0.231608 0.247806 0.233539 0.208947 0.253458 0.239442 0.274373 0.276620 0.267537 0.277265 0.360421 0.234770 0.236807 0.230333 0.224822 0.236231 0.237327 0.213695 0.222373 0.244033 0.231105 0.209256 0.00000 -18.78095 -18.77710 -10.01562 -10.00492 -9.96965 -9.96565 -9.96548 -9.96336 -9.96322 -9.96133 -9.94411 -9.94120 -9.93624 -9.92297 -9.92017 -9.91708 -9.91380 -9.91344 -9.91095 -9.90300 -9.90202 -9.87733 -1.02526 -0.98464 -0.97038 -0.95394 -0.94279 -0.94149 -0.93286 -0.79245 -0.78047 -0.74866 -0.69983 -0.68818 -0.68585 -0.68493 -0.64737 -0.63368 -0.62275 -0.61840 -0.61110 -0.58919 -0.56675 -0.56590 -0.54175 -0.52940 -0.50968 -0.49523 -0.47540 -0.46894 -0.46714 -0.45981 -0.45753 -0.45122 -0.44125 -0.42483 -0.42145 -0.41716 -0.41116 -0.40597 -0.40362 -0.40029 -0.39687 -0.38863 -0.38560 -0.38410 -0.37523 -0.36781 -0.35994 -0.35704 -0.34657 -0.33652 -0.33338 -0.33082 -0.32428 -0.32150 -0.31748 -0.31195 -0.30463 -0.30398 -0.30021 -0.29822 -0.28900 -0.27931 -0.27197 -0.25471 -0.24863 -0.24203 -0.23735 -0.22271 -0.21009 -0.20231 -0.19413 -0.17283 -0.04408 -0.03981 -0.03317 -0.01840 0.02050 0.02820 0.04056 0.05114 0.05328 0.05775 0.06180 0.07205 0.07553 0.09764 0.09962 0.10326 0.10890 0.11005 0.11875 0.12136 0.12510 0.12874 0.13118 0.13812 0.14081 0.14423 0.15153 0.15456 0.15502 0.16071 0.16480 0.17098 0.17187 0.17301 0.17540 0.17967 0.18272 0.18427 0.19109 0.19454 0.19871 0.20341 0.20699 0.21425 0.21955 0.22563 0.23066 0.23416 0.23576 0.24175 0.24602 0.24724 0.25272 0.25406 0.26417 0.26601 0.27117 0.27819 0.28321 0.28787 0.29009 0.30034 0.30696 0.31092 0.31404 0.31777 0.32155 0.32681 0.33227 0.33641 0.34759 0.35575 0.36595 0.36973 0.37091 0.37532 0.37991 0.38589 0.39239 0.40156 0.40718 0.40987 0.41250 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169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|48 H 1S|2S|49 H 1S|2S 1.13236 0.85929 0.94590 0.90924 1.09271 1.12037 1.20932 0.28040 0.32355 0.39091 1.13232 0.85944 0.94609 0.90527 1.32239 1.08778 1.04160 0.50709 0.36150 0.25602 1.13242 0.85925 0.95338 0.91270 1.10386 1.13307 1.16741 0.29239 0.33366 0.38014 1.13242 0.85924 0.95438 0.91121 1.14391 1.06459 1.19505 0.36588 0.25939 0.37848 1.13233 0.85941 0.94052 0.91795 1.33044 0.96865 1.12566 0.46179 0.18203 0.38731 1.13232 0.85942 0.94206 0.90668 1.05225 1.13689 1.23951 0.23386 0.38048 0.40651 1.13232 0.85943 0.93748 0.92322 1.09140 1.27223 1.06340 0.30862 0.45192 0.27066 1.17428 0.81390 0.71304 0.72280 0.85774 0.86286 0.91999 0.01710 0.04885 0.24238 1.17431 0.81402 0.72317 0.59153 0.92306 0.85818 0.84444 0.15808 0.04237 -0.00480 1.17428 0.81393 0.73809 0.42192 0.87817 0.87020 0.86445 -0.02859 0.00013 -0.09670 1.17457 0.81392 0.75817 0.56715 0.76453 0.77922 0.92565 0.13783 0.08026 0.12481 1.17440 0.81385 0.75318 0.41262 0.89604 0.84673 0.83617 -0.16816 -0.06606 -0.08199 1.17440 0.81387 0.76268 0.37393 0.91261 0.78893 0.84107 -0.01417 0.06949 0.08270 1.17422 0.81432 0.72288 0.70895 0.89995 0.91136 0.90515 0.18186 0.20817 0.20108 1.17429 0.81404 0.74208 0.57267 0.88043 0.86711 0.89637 0.17575 0.17669 0.23535 1.17424 0.81412 0.73930 0.57083 0.89270 0.86657 0.90107 0.19805 0.17459 0.19095 1.17431 0.81397 0.74296 0.59167 0.90126 0.86994 0.86793 0.17177 0.25847 0.23752 1.17431 0.81388 0.74407 0.59207 0.92444 0.86064 0.85428 0.19035 0.18045 0.22569 1.17434 0.81394 0.76502 0.33410 0.92336 0.80485 0.84511 0.01027 0.07947 0.08950 1.17438 0.81393 0.76997 0.33234 0.77376 0.86963 0.92017 0.05627 0.04833 0.02818 1.17442 0.81385 0.76430 0.35740 0.94791 0.80583 0.78373 -0.08720 0.09351 0.08528 1.17443 0.81385 0.76501 0.36366 0.83145 0.85348 0.85045 -0.06703 0.07288 0.09165 1.17435 0.81388 0.75467 0.38603 0.79454 0.87188 0.89002 0.03776 0.13815 0.12605 1.17462 0.81398 0.77669 0.61850 0.85754 0.84931 0.78561 0.12585 0.08898 0.11517 1.17438 0.81431 0.74678 0.69572 0.95072 0.72027 0.95493 0.18663 0.07965 0.20454 1.17437 0.81431 0.74815 0.69251 0.83779 0.86757 0.92143 0.14382 0.15470 0.16916 1.17438 0.81430 0.74692 0.69679 0.95061 0.95337 0.71900 0.18865 0.19932 0.08177 0.51283 0.25069 0.51392 0.23202 0.51723 0.23888 0.51098 0.28344 0.50746 0.23911 0.51009 0.25312 0.51118 0.22381 0.50700 0.22042 0.51185 0.22593 0.51003 0.20880 0.48223 0.15490 0.51438 0.25669 0.51490 0.24467 0.51408 0.25683 0.51266 0.26433 0.50942 0.23836 0.51413 0.25691 0.50789 0.22968 0.51285 0.27345 0.50965 0.23560 0.51429 0.25890 0.51227 0.25612 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 49 O O 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 -0.264052 -0.419507 -0.268263 -0.264535 -0.306099 -0.289986 -0.310677 -0.372947 -0.124348 0.364130 -0.126120 0.583218 0.194479 -0.727936 -0.534770 -0.522403 -0.629800 -0.560191 0.160054 0.213052 0.260956 0.250161 0.012670 -0.206246 -0.527921 -0.523812 -0.525108 0.236484 0.254060 0.243894 0.205576 0.253424 0.236791 0.265010 0.272580 0.262215 0.281172 0.362865 0.228921 0.240426 0.229087 0.223006 0.252226 0.228961 0.262430 0.213695 0.254756 0.226811 0.231609 0.00000 9.34155851e-01 -1.12823391e+00 -1.39984662e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3744 -2.8677 -0.3558 3.7400 -147.7593 -153.5267 -149.5844 0.3165 -3.2202 -0.3541 2.5308 -3.2365 0.7057 0.3165 -3.2202 -0.3541 72.7600 -133.6639 -4.2915 -26.1452 -94.8426 7.2959 24.1451 12.9527 -3.6120 13.7722 -9155.2514 -3535.2069 -1497.6448 141.9763 2.9147 99.2497 71.4804 265.4403 -71.6586 -2068.8388 -1725.2784 -785.6635 -61.9252 9.4068 -69.7302 0 -1300.1847333 4.268E-9 3.307E-5 1.8816016,-2.406278,0.5246764,0.2352776,-2.3941745,-0.263289 C01 [X(C20H22O7)] 0.9341559 -1.1282339 -0.1399847 @ 0.000015352 0.000010101 0.000009350 0.000011272 -0.000019666 0.000026543 0.000013248 -0.000013075 0.000007562 -0.000005898 -0.000010046 -0.000015326 -0.000008170 0.000033486 0.000081626 0.000090218 0.000095230 0.000028467 0.000018193 -0.000056729 0.000019313 0.000003637 0.000050768 -0.000010887 0.000009937 -0.000025688 0.000018556 0.000001152 0.000003821 -0.000019691 -0.000040565 -0.000003260 -0.000021084 -0.000037380 -0.000077597 -0.000014608 -0.000007350 0.000014110 0.000007698 0.000002638 0.000006407 -0.000004829 -0.000005839 -0.000006873 0.000003349 0.000000669 -0.000000986 -0.000008979 0.000043459 0.000006266 0.000001808 0.000006517 0.000053051 0.000056342 -0.000005535 0.000033998 -0.000022341 0.000022280 0.000018892 0.000007941 0.000018368 -0.000076157 -0.000096844 -0.000209735 -0.000045788 -0.000080726 0.000044273 0.000058261 0.000045519 -0.000020435 -0.000025295 -0.000013454 -0.000001035 0.000012105 0.000003659 0.000082278 0.000034104 -0.000062584 -0.000007069 0.000036510 0.000042109 -0.000002830 -0.000006798 -0.000002304 0.000005445 0.000010546 -0.000009915 0.000020163 -0.000001783 -0.000002180 -0.000003318 -0.000005228 -0.000004642 0.000002956 0.000001984 0.000003372 -0.000007239 -0.000002840 -0.000006437 -0.000004411 0.000001173 -0.000003715 0.000001995 0.000000371 -0.000001519 -0.000005957 0.000003574 -0.000009216 0.000002064 0.000002915 -0.000013329 0.000005318 -0.000011613 0.000003679 -0.000009639 -0.000000525 0.000002518 0.000000950 0.000010321 -0.000005257 0.000009884 0.000000560 -0.000001240 -0.000008062 0.000001942 -0.000004216 0.000001782 0.000009001 -0.000000327 -0.000024404 -0.000028456 0.000033469 -0.000044872 -0.000042256 0.000034139 0.000018827 -0.000034208 0.000005966 0.000016010 -0.000005818 -0.000005181 -0.000008415 -0.000006944 0.000005769 -0.000000727 -0.000001866 -0.000007923 352.20979999999975 AuxInfo=1/0/N:14,25,26,27,18,17,15,16,24,9,12,10,13,19,20,21,22,8,23,11,2,5,6,7,3,4,1/E:(2,3)(5,6)(16,17)(22,23)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3/rA:49OOOOOOOCCC3CC3C3CC3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s1s2s9;s8;s1s10;s9;s10;s13;s12;s12;s3s15;s4s16s19;s5s18;s6s17;s7s21s22;s3s4;s5;s6;s7;s8;s9;s11;s14;s14;s14;s15;s16;s17;s18;s2;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2106 CBGUSER 000146605 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C20H22O7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 352.20979999999975 0 1 AuxInfo=1/0/N:14,25,26,27,18,17,15,16,24,9,12,10,13,19,20,21,22,8,23,11,2,5,6,7,3,4,1/E:(2,3)(5,6)(16,17)(22,23)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3/rA:49OOOOOOOCCC3CC3C3CC3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s1s2s9;s8;s1s10;s9;s10;s13;s12;s12;s3s15;s4s16s19;s5s18;s6s17;s7s21s22;s3s4;s5;s6;s7;s8;s9;s11;s14;s14;s14;s15;s16;s17;s18;s2;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31893.inp" -scrdir="/scratch/" chk=000146605-Freq.chk nprocshared=8 mem=21GB #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 000146605 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 16 16 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 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 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 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| 0.000310 0.000077 0.088642 0.024666 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.761664e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2533.6452579814 314 736 314 99 99 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 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 0 352.20979999999975 AuxInfo=1/0/N:14,25,26,27,18,17,15,16,24,9,12,10,13,19,20,21,22,8,23,11,2,5,6,7,3,4,1/E:(2,3)(5,6)(16,17)(22,23)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3/rA:49OOOOOOOCCC3CC3C3CC3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s1s2s9;s8;s1s10;s9;s10;s13;s12;s12;s3s15;s4s16s19;s5s18;s6s17;s7s21s22;s3s4;s5;s6;s7;s8;s9;s11;s14;s14;s14;s15;s16;s17;s18;s2;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.344062 0.000000 5.589825 7.765366 0.000000 4.905265 7.242990 2.399236 0.000000 5.908391 6.598006 6.984367 7.531351 0.000000 7.331111 6.963504 8.920875 10.121167 4.959071 0.000000 7.547482 7.556371 8.855928 9.828669 2.890374 2.906089 0.000000 2.973265 3.779516 5.087885 5.739486 5.008379 4.937060 5.810358 0.000000 2.500706 2.423179 6.285483 6.491313 5.815383 5.420735 6.480681 1.568617 0.000000 2.485048 4.195342 3.787251 4.213295 5.181002 6.226417 6.627790 1.527900 2.542177 0.000000 1.497648 1.428439 6.492541 6.202164 5.501980 6.182714 6.646878 2.506615 1.532461 2.850091 0.000000 3.884348 4.414831 5.698274 6.523248 3.725231 3.714911 4.273660 1.539481 2.565949 2.569717 3.159835 0.000000 1.410261 3.628508 4.187226 3.757750 5.618900 7.247774 7.405155 2.568113 2.859076 1.421761 2.466439 3.559343 0.000000 3.015602 2.912365 6.526236 6.642841 7.301303 6.574641 7.935869 2.585186 1.543102 3.186350 2.550748 3.909882 3.350091 0.000000 3.767258 5.618187 2.532957 3.642474 5.492990 6.701293 7.000342 2.558790 3.851673 1.426592 4.273435 3.291465 2.454228 4.315745 0.000000 2.388551 4.728190 3.648800 2.520961 6.312437 8.517483 8.426868 3.891914 4.261092 2.494611 3.742850 4.804250 1.424203 4.541563 2.878086 0.000000 5.094647 5.138857 6.814040 7.855447 4.224265 2.399618 3.748908 2.544793 3.257265 3.843390 4.113366 1.415675 4.895780 4.476008 4.438194 6.180748 0.000000 4.050708 4.857051 5.596363 6.254889 2.420766 4.234824 3.765242 2.589213 3.543342 2.964553 3.568261 1.414819 3.669258 4.968277 3.523638 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7.029155 5.458639 3.456088 2.186628 6.697530 8.039490 7.902042 4.232254 7.920628 10.435802 9.423373 5.481879 5.888298 4.391849 5.958670 5.441744 4.299936 5.063479 0.000000 5.448818 5.291041 7.201109 8.314129 5.319901 2.568310 4.609822 2.755605 3.249900 4.199176 4.411394 2.192862 5.295462 4.173744 4.792260 6.623215 1.095828 3.440510 6.176076 6.955096 3.904987 2.151470 3.431636 8.435937 6.123917 3.780764 5.500988 2.500782 2.714022 4.321476 3.857533 4.896165 4.899285 4.408737 7.480001 0.000000 3.563642 4.811100 4.964334 5.348323 2.607838 5.328737 4.629820 2.832856 3.760758 2.630150 3.477073 2.192899 3.044740 5.085419 3.139957 3.838145 3.439999 1.094012 3.853183 4.151972 2.156111 3.925897 3.441756 5.658485 3.684585 6.211950 5.116079 3.738268 4.191079 2.786310 5.631290 5.820598 5.132965 3.523198 4.569802 4.366004 0.000000 2.502143 0.990740 8.074198 7.295272 6.697323 7.610818 7.890480 4.492589 3.291237 4.693036 1.991467 5.019903 3.890326 3.810881 6.089833 4.787690 5.836364 5.218177 6.661989 6.114948 6.143435 6.674047 6.800301 8.406165 8.149079 9.018994 7.700776 5.366014 3.567638 2.370342 4.830952 3.415739 4.103880 6.847691 4.657123 6.108627 5.029218 0.000000 6.423410 8.730112 2.123639 2.122136 7.331291 10.271131 9.653405 6.594435 7.684967 5.177670 7.514557 7.009492 5.147856 8.072534 4.191622 4.186290 8.239515 6.519357 2.915536 2.914894 7.398163 8.970297 8.613434 1.107312 7.483457 10.827538 10.374563 6.912399 8.627927 7.481313 8.527052 8.915253 7.314473 4.678773 4.692603 8.810668 5.656461 8.814068 0.000000 6.747549 9.042898 2.116637 2.118876 8.709109 11.006511 10.822401 6.920093 7.907454 5.490976 7.919020 7.661619 5.462747 7.943429 4.455811 4.450766 8.848706 7.484962 3.130623 3.128020 8.542322 9.777447 9.661330 1.100443 8.969062 11.633610 11.622160 7.034200 8.921206 8.134997 8.296942 8.769461 7.039989 4.913786 4.928785 9.222391 6.707915 9.216838 1.842165 0.000000 7.671939 8.560044 7.768044 8.367827 2.066033 6.447769 3.885033 6.876490 7.811089 6.832214 7.457111 5.635026 7.236036 9.259101 6.843812 7.653318 6.068758 4.327106 7.242874 7.632629 3.334087 5.422278 4.055313 8.254475 1.100678 6.513933 4.053308 7.562674 7.885983 6.471655 9.687759 9.940967 9.418287 6.843258 8.210680 7.146234 4.305768 8.568399 7.696034 9.305729 0.000000 7.119807 8.221585 6.422774 7.439883 2.130744 5.700195 3.730986 5.819483 7.009743 5.755408 6.952966 4.636878 6.434406 8.354425 5.521013 6.891926 5.072730 3.498381 6.002837 6.664559 2.747823 4.609153 3.490979 7.128501 1.106536 5.734543 4.498287 6.327900 7.161109 6.122956 8.648544 9.175510 8.456445 5.332740 7.638392 6.085245 3.567178 8.405575 6.666977 8.133876 1.806689 0.000000 7.889908 8.518158 8.053387 9.026832 2.141549 4.952224 2.392477 6.460941 7.443065 6.766643 7.404570 5.030486 7.459527 8.895925 6.791597 8.137577 5.059653 4.007661 7.485335 8.119235 2.734232 4.142214 2.835990 8.827353 1.104554 4.803145 3.030436 6.967933 7.328340 6.466161 9.142471 9.617056 9.206006 6.553385 8.842106 6.065403 4.426793 8.710681 8.423471 9.847204 1.813212 1.810917 0.000000 9.376702 8.966474 10.484992 11.908587 6.451228 2.058793 3.858677 6.867031 7.398260 8.129553 8.230823 5.680748 9.232081 8.437571 8.432896 10.468924 4.354822 6.126744 9.725249 10.651523 5.453995 3.339423 4.073604 11.759040 6.578737 1.100699 4.781635 6.698162 6.649411 7.749343 8.070741 9.013455 9.219308 7.807718 11.327964 4.326656 7.206617 9.623783 11.857661 12.598316 7.533846 6.821013 5.807483 0.000000 8.875241 8.723399 9.781470 11.118509 4.964194 2.138079 2.259139 6.575479 7.275774 7.633881 7.853453 5.161028 8.661270 8.530054 7.877799 9.787808 4.104012 5.190825 9.054823 9.927316 4.214966 2.772859 2.855272 10.947760 4.915862 1.102059 3.342926 6.633735 6.669803 7.178996 8.363317 9.165377 9.203742 7.328816 10.620281 4.524147 6.204157 9.248916 10.897508 11.859584 5.815955 5.255291 4.061014 1.813846 0.000000 8.685275 8.727628 8.974977 10.574802 5.606575 2.130102 3.500531 6.006228 6.881834 7.075963 7.754797 4.812931 8.291468 7.930764 7.130949 9.410640 3.661822 5.183851 8.359155 9.400952 4.595664 2.776683 3.420816 10.276189 5.553527 1.107189 4.824619 5.779959 6.365688 7.282356 7.577987 8.684983 8.541901 6.400154 10.347191 3.794989 6.197539 9.388569 10.341124 11.085742 6.588775 5.545917 4.880668 1.806617 1.811453 0.000000 7.296953 7.213585 9.347682 9.830845 2.477988 4.617754 2.136839 6.400463 6.801995 6.998294 6.479482 4.984154 7.390137 8.340738 7.574467 8.288827 4.911912 4.093387 8.408208 8.733515 2.854067 3.943364 2.708877 10.042452 3.073572 4.994691 1.104681 7.118096 6.438278 5.423825 8.727958 8.775916 8.864326 7.586834 8.788754 5.878039 4.623027 7.282301 9.786814 11.118763 3.355559 4.094240 2.827879 5.771157 4.284873 5.613809 0.000000 8.847998 8.587458 10.630833 11.368468 3.931913 4.463342 2.071288 7.555396 7.988084 8.339205 7.898193 6.056125 8.907856 9.485212 8.829928 9.883165 5.588663 5.405271 9.768303 10.252304 4.073618 4.314978 3.326765 11.451790 4.029606 4.394839 1.100866 8.094218 7.458949 6.910926 9.709437 9.929837 10.110927 8.659828 10.457813 6.403227 6.114881 8.756835 11.195518 12.502224 4.365485 4.983288 3.289459 4.962622 3.466406 5.148386 1.812542 0.000000 7.569526 7.002874 10.119009 10.712474 3.816409 3.590492 2.133664 6.374923 6.545480 7.320127 6.457377 4.982670 7.819935 8.012345 8.043841 8.932431 4.477550 4.573711 9.082495 9.481330 3.516211 3.385437 2.719394 10.966941 4.509810 4.102979 1.105570 6.952501 5.910715 5.529901 8.261345 8.350756 8.727521 7.967183 9.469526 5.215488 5.368616 7.219120 10.864833 12.008039 5.024685 5.382498 4.052996 4.629839 3.545711 4.982525 1.812776 1.808524 0.000000 C20H22O7 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 0 352.20979999999975 AuxInfo=1/0/N:14,25,26,27,18,17,15,16,24,9,12,10,13,19,20,21,22,8,23,11,2,5,6,7,3,4,1/E:(2,3)(5,6)(16,17)(22,23)/CRV:5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3/rA:49OOOOOOOCCC3CC3C3CC3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s1s2s9;s8;s1s10;s9;s10;s13;s12;s12;s3s15;s4s16s19;s5s18;s6s17;s7s21s22;s3s4;s5;s6;s7;s8;s9;s11;s14;s14;s14;s15;s16;s17;s18;s2;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2638891 0.1132695 0.0961268 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= 21321 NPrTT= 109444 LenC2= 17748 LenP2D= 54511. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 314 RedAO= T EigKep= 2.96D-04 NBF= 314 NBsUse= 314 1.00D-06 EigRej= -1.00D+00 NBFU= 314 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= 304 304 304 304 304 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1299.83457692561 -1299.90979919610 -0.075222270492 -1300.13202957247 -0.222230376364 -1300.15202093832 -0.019991365849 -1300.18118724443 -0.029166306113 -1300.18451300899 -0.003325764562 -1300.18464298283 -0.000129973837 -1300.18466183568 -0.000018852851 -1300.18466575164 -0.000003915964 -1300.18476394076 -0.000098189116 -1300.18476470559 -0.000000764835 -1300.18476456593 0.000000139662 -1300.18476490907 -0.000000343140 -1300.18476491976 -0.000000010685 -1300.18476492026 -0.000000000503 -1300.18476492035 -0.000000000090 -1300.18476492045 -0.000000000100 -1300.18476492 17 1.294153911776e+03 -8.106954696626e+03 2.978970761948e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1238870372. IVT= 319352 IEndB= 319352 NGot= 2818572288 MDV= 1595329697 LenX= 1595329697 LenY= 1595230660 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 49455 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 2818571480 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1238565538. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 49455 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 2.13D-14 1.00D-09 XBig12= 4.78D+02 7.36D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.13D-14 1.00D-09 XBig12= 1.40D+02 2.41D+00. 147 vectors produced by pass 2 Test12= 2.13D-14 1.00D-09 XBig12= 6.20D-01 5.63D-02. 147 vectors produced by pass 3 Test12= 2.13D-14 1.00D-09 XBig12= 5.60D-04 1.60D-03. 111 vectors produced by pass 4 Test12= 2.13D-14 1.00D-09 XBig12= 8.31D-08 2.22D-05. 11 vectors produced by pass 5 Test12= 2.13D-14 1.00D-09 XBig12= 6.00D-12 1.42D-07. 3 vectors produced by pass 6 Test12= 2.13D-14 1.00D-09 XBig12= 2.78D-15 3.77D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 713 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 246.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 300.867 22.734 240.034 10.889 5.328 198.127 484.903 52.792 423.280 49.803 8.220 390.662 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5484.100S 2017-07-20T20:27:38.000+02:00 -18.80920 -18.80670 -18.78752 -18.78626 -18.78252 -18.78094 -18.77711 -10.01562 -10.00493 -9.96966 -9.96565 -9.96547 -9.96336 -9.96321 -9.96132 -9.94410 -9.94120 -9.93624 -9.92297 -9.92017 -9.91708 -9.91380 -9.91345 -9.91095 -9.90300 -9.90202 -9.87733 -1.02526 -0.98465 -0.97038 -0.95394 -0.94279 -0.94149 -0.93287 -0.79245 -0.78047 -0.74866 -0.69983 -0.68818 -0.68585 -0.68493 -0.64737 -0.63368 -0.62275 -0.61840 -0.61110 -0.58919 -0.56675 -0.56590 -0.54174 -0.52939 -0.50968 -0.49524 -0.47540 -0.46894 -0.46714 -0.45981 -0.45753 -0.45121 -0.44125 -0.42483 -0.42146 -0.41715 -0.41116 -0.40597 -0.40362 -0.40029 -0.39687 -0.38863 -0.38559 -0.38410 -0.37523 -0.36781 -0.35994 -0.35704 -0.34657 -0.33652 -0.33338 -0.33083 -0.32428 -0.32150 -0.31748 -0.31195 -0.30463 -0.30398 -0.30021 -0.29822 -0.28901 -0.27931 -0.27197 -0.25470 -0.24863 -0.24203 -0.23735 -0.22271 -0.21009 -0.20230 -0.19412 -0.17283 -0.04408 -0.03981 -0.03317 -0.01840 0.02051 0.02820 0.04056 0.05114 0.05328 0.05775 0.06179 0.07205 0.07554 0.09764 0.09962 0.10326 0.10890 0.11006 0.11876 0.12136 0.12511 0.12874 0.13118 0.13812 0.14080 0.14424 0.15152 0.15455 0.15504 0.16070 0.16480 0.17097 0.17187 0.17300 0.17540 0.17967 0.18272 0.18427 0.19109 0.19454 0.19871 0.20342 0.20698 0.21425 0.21956 0.22563 0.23068 0.23417 0.23578 0.24175 0.24601 0.24725 0.25273 0.25407 0.26419 0.26601 0.27119 0.27820 0.28321 0.28788 0.29010 0.30034 0.30696 0.31093 0.31405 0.31777 0.32156 0.32683 0.33230 0.33644 0.34759 0.35574 0.36596 0.36973 0.37092 0.37534 0.37992 0.38589 0.39239 0.40156 0.40718 0.40989 0.41253 0.42248 0.42714 0.43169 0.43825 0.43855 0.44523 0.44909 0.45397 0.45837 0.46843 0.47522 0.48573 0.50053 0.50906 0.51425 0.52566 0.53524 0.54577 0.55189 0.57247 0.57466 0.58942 0.60010 0.60224 0.60660 0.61341 0.62413 0.63844 0.64490 0.64547 0.66806 0.68723 0.70688 0.71965 0.73375 0.74589 0.75556 0.77428 0.78782 0.79707 0.80275 0.80565 0.81383 0.82022 0.82494 0.83698 0.84698 0.85664 0.86298 0.86722 0.88130 0.90262 0.90486 0.91489 0.92146 0.92664 0.93405 0.94254 0.95349 0.96890 0.96943 0.98723 0.99627 1.01015 1.02218 1.03889 1.04322 1.05406 1.05683 1.06821 1.07275 1.08252 1.08805 1.09369 1.10886 1.12418 1.12562 1.13040 1.13405 1.14005 1.15478 1.16184 1.16857 1.17334 1.18220 1.19465 1.19869 1.20676 1.21808 1.23086 1.26583 1.29328 1.31020 1.35346 1.39381 1.42043 1.46390 1.46887 1.70382 1.71649 1.74828 1.76166 1.77232 1.78729 1.87028 22.27976 22.36401 22.45871 22.49442 22.51490 22.52707 22.53268 22.53451 22.57311 22.57863 22.58509 22.63429 22.65904 22.67013 22.68526 22.70920 22.72702 22.73790 22.79062 22.80214 41.51711 41.53150 41.54005 41.55117 41.55858 41.57816 41.59874 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 49 O O 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 -0.263952 -0.419482 -0.268247 -0.264556 -0.306102 -0.290025 -0.310746 -0.372926 -0.124465 0.364439 -0.126284 0.583259 0.194022 -0.727804 -0.534602 -0.522479 -0.629811 -0.560238 0.159932 0.213166 0.261023 0.250053 0.012919 -0.206224 -0.527889 -0.523754 -0.525111 0.236488 0.254084 0.243933 0.205560 0.253410 0.236773 0.265006 0.272583 0.262211 0.281152 0.362870 0.228918 0.240419 0.229088 0.222989 0.252218 0.228936 0.262411 0.213678 0.254760 0.226825 0.231573 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O 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 -0.263952 -0.056612 -0.268247 -0.264556 -0.306102 -0.290025 -0.310746 -0.136439 0.129619 0.364439 0.117649 0.583259 0.194022 -0.032060 -0.269596 -0.249896 -0.367600 -0.279086 0.159932 0.213166 0.261023 0.250053 0.012919 0.263113 0.176406 0.181271 0.188047 0.00000 9.42319888e-01 -1.12201092e+00 -1.33456010e-01 3.00867153e+02 2.27344193e+01 2.40034149e+02 1.08893014e+01 5.32797772e+00 1.98126702e+02 -6.6320 -1.0258 -0.0004 -0.0002 0.0002 3.2182 16.5185 29.7792 39.7584 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.4356 29.5307 39.7284 53.8088 67.6715 77.8517 81.4105 91.3151 98.0283 109.0667 132.9932 147.0949 153.3359 158.4914 164.4440 166.2775 181.8733 184.7862 209.5935 218.2682 233.0849 249.5501 252.2619 264.2320 284.1071 290.3985 310.4881 323.7688 353.7213 360.7110 370.0563 376.9600 431.9148 442.0642 463.0526 484.1947 504.4079 527.9821 563.2332 581.2205 603.1309 625.5170 642.4982 656.4654 675.2324 679.8619 696.5416 714.3097 745.7097 756.6602 768.3328 783.5243 787.3016 836.8109 849.9016 851.5643 865.6060 867.8930 877.2989 887.4120 901.0806 911.1079 940.7552 955.7857 972.9997 1005.9200 1010.3060 1034.3519 1051.2436 1067.1625 1073.7651 1090.3882 1106.8101 1109.9204 1112.0061 1112.9633 1116.3075 1128.5327 1146.4569 1150.1246 1154.3878 1158.2463 1173.3798 1185.0061 1196.9831 1209.7233 1223.4968 1245.3558 1255.5710 1266.9155 1293.8448 1315.5418 1326.5586 1348.1858 1359.2402 1360.5362 1385.3277 1394.7760 1410.2448 1414.9483 1416.5334 1431.8400 1434.4254 1437.8923 1454.0785 1457.4975 1459.1854 1465.4806 1469.2227 1470.4308 1476.7044 1484.0955 1485.1560 1486.4617 1486.6741 1568.1970 1604.0502 1622.5880 1631.6151 2965.0465 2972.9280 2974.5715 2977.7356 2985.3156 2991.3129 2992.3998 3028.1408 3070.7776 3077.7826 3081.7124 3084.4756 3105.7516 3109.3424 3120.8005 3121.3276 3126.0348 3141.3737 3158.6365 3160.3297 3193.0665 3566.6352 4.8529 5.2691 5.6286 4.2797 2.8463 3.5643 3.0142 2.8309 2.5283 3.9473 2.2654 1.8168 1.8054 1.4340 1.6752 2.1988 1.6166 2.2850 3.5538 4.2190 5.0544 3.6375 3.6089 5.8363 5.0014 4.1812 1.6897 4.4084 4.2013 6.0189 5.1866 3.8548 4.5173 4.5083 5.2361 5.0811 5.8942 5.2972 6.5305 5.7788 5.7878 5.0308 4.9400 7.3445 6.8380 5.1928 4.6595 4.3268 6.8809 5.2786 3.8643 5.5983 4.0057 4.4412 3.1983 1.6864 2.7882 4.9752 1.6371 1.9025 2.0672 2.2727 8.7211 2.3791 5.2602 3.5341 3.6706 5.6167 2.1474 4.0560 1.4982 2.2236 2.5517 1.2404 1.2714 1.2464 1.7631 1.1064 2.1752 1.3683 1.3840 1.4545 3.2262 1.9915 1.3626 1.3670 1.2575 1.3475 1.8083 2.7806 5.0913 1.4278 1.5580 1.7076 3.2108 1.4467 1.2574 2.1745 2.8642 2.2743 1.2723 2.9019 1.2647 1.6962 1.2553 1.0638 1.0845 1.9009 1.3915 1.4607 1.0584 1.0548 1.0663 1.3650 1.0957 7.5259 6.9433 9.8909 8.2003 1.0846 1.0311 1.0334 1.0298 1.0831 1.0622 1.0371 1.0847 1.1037 1.1051 1.0990 1.0990 1.0994 1.1085 1.1033 1.1028 1.1045 1.0914 1.0916 1.0928 1.0934 1.0656 0.0006 0.0027 0.0052 0.0073 0.0077 0.0127 0.0118 0.0139 0.0143 0.0277 0.0236 0.0232 0.0250 0.0212 0.0267 0.0358 0.0315 0.0460 0.0920 0.1184 0.1618 0.1335 0.1353 0.2401 0.2378 0.2077 0.0960 0.2723 0.3097 0.4614 0.4185 0.3227 0.4965 0.5191 0.6615 0.7019 0.8836 0.8700 1.2206 1.1502 1.2405 1.1598 1.2015 1.8648 1.8369 1.4141 1.3319 1.3007 2.2544 1.7806 1.3441 2.0249 1.4629 1.8323 1.3612 0.7205 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