Gaussian 09 GINC-KIMIK2029 CBGUSER 000040700 EM64L-G09RevD.01 9-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 320.21429999999975 0 1 AuxInfo=1/0/N:13,14,20,23,24,25,11,18,12,17,15,19,7,16,8,21,10,9,22,6,5,3,4,2,1/E:(1,2)(4,5)/CRV:8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1/rA:55OOO1O1NNCC3C3C3CC3CCCC3CC3CCC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s8;s9;;s8;s7;s7;s5s11;s10;s6s11;s12s16;s1;s16;s3s6s19;s2s4s10;s5;s5;s2;s7;s11;s11;s12;s15;s15;s13;s13;s13;s14;s14;s14;s17;s17;s18;s19;s19;s6;s20;s20;s20;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3341.inp" -scrdir="/scratch/" chk=000040700.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000040700 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R53 R54 R55 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 9 10 10 11 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 19 19 19 20 20 20 23 23 23 24 24 24 25 25 25 9 19 22 25 21 22 15 23 24 17 21 43 8 13 14 26 9 12 10 16 22 15 17 27 28 18 29 32 33 34 35 36 37 30 31 18 20 38 39 40 21 41 42 44 45 46 47 48 49 50 51 52 53 54 55 1.375 1.4117 1.3664 1.4316 1.2281 1.2355 1.4579 1.464 1.4641 1.4372 1.3903 1.0161 1.4934 1.5397 1.5397 1.0957 1.3948 1.395 1.3949 1.3949 1.4591 1.5314 1.5275 1.098 1.0959 1.3949 1.0864 1.0958 1.0955 1.0953 1.0955 1.0956 1.0953 1.0981 1.098 1.3948 1.4943 1.0955 1.0948 1.0868 1.5139 1.0959 1.0966 1.0951 1.0957 1.0947 1.0955 1.0957 1.0959 1.0945 1.0963 1.0961 1.0938 1.0939 1.0931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A92 A93 A94 A95 A96 A97 A98 9 22 15 15 23 17 17 21 8 8 8 13 13 14 7 7 9 1 1 8 9 9 16 15 15 15 17 17 27 8 8 18 7 7 7 32 32 33 7 7 7 35 35 36 5 5 5 11 11 30 10 10 18 6 6 6 11 11 38 12 12 16 1 1 1 21 21 41 16 16 16 44 44 45 3 3 6 2 2 4 5 5 5 47 47 48 5 5 5 50 50 51 2 2 2 53 53 54 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 19 25 23 24 24 21 43 43 13 14 26 14 26 26 9 12 12 8 10 10 16 22 22 17 27 28 27 28 28 18 29 29 32 33 34 33 34 34 35 36 37 36 37 37 11 30 31 30 31 31 18 20 20 11 38 39 38 39 39 16 40 40 21 41 42 41 42 42 44 45 46 45 46 46 6 19 19 4 10 10 47 48 49 48 49 49 50 51 52 51 52 52 53 54 55 54 55 55 117.166 116.6834 110.6323 110.6241 110.2723 123.3504 117.6705 118.9407 112.4074 112.4111 110.4973 109.893 105.1988 105.9971 120.8323 119.172 119.9957 119.765 120.2287 120.0063 119.9964 119.8362 120.1674 114.3973 107.84 110.5089 108.7346 108.9959 106.0103 120.0008 121.3577 118.6415 110.7867 110.5146 112.0502 107.8517 107.8486 107.6248 110.485 110.8841 112.0292 107.8337 107.6156 107.8262 111.9426 110.2479 111.5626 107.3013 109.8865 105.6234 120.0053 121.2147 118.78 112.5462 106.4614 110.4556 109.0206 110.959 107.142 119.9956 119.053 120.9513 110.6856 110.6334 110.1431 108.3795 108.0633 108.8649 110.9619 111.619 110.4324 106.6935 109.4871 107.5112 125.3264 122.7293 111.9442 124.3524 111.3881 124.2595 110.5085 110.6072 112.1588 106.4389 108.5059 108.4216 111.4547 112.3059 110.2693 108.45 106.0844 108.0232 109.8802 110.4355 108.1637 110.6433 108.9233 108.7356 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 9 9 9 25 25 22 22 22 23 23 23 24 24 24 15 15 15 24 24 24 15 15 15 23 23 23 21 21 21 43 43 43 17 17 43 43 13 13 14 14 26 26 8 8 8 14 14 14 26 26 26 8 8 8 13 13 13 26 26 26 7 7 12 12 7 7 9 9 1 1 8 8 9 9 22 22 9 9 16 16 17 17 17 27 27 27 28 28 28 15 15 15 27 27 27 28 28 28 8 8 29 29 10 10 20 20 10 10 10 18 18 18 1 1 41 41 42 42 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 16 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 9 9 19 19 19 22 22 25 25 25 15 15 15 15 15 15 23 23 23 23 23 23 24 24 24 24 24 24 17 17 17 17 17 17 21 21 21 21 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 9 9 9 9 12 12 12 12 10 10 10 10 16 16 16 16 22 22 22 22 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 8 10 21 41 42 4 10 53 54 55 11 30 31 11 30 31 47 48 49 47 48 49 50 51 52 50 51 52 11 38 39 11 38 39 3 19 3 19 9 12 9 12 9 12 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 1 10 1 10 18 29 18 29 16 22 16 22 18 20 18 20 2 4 2 4 5 30 31 5 30 31 5 30 31 6 38 39 6 38 39 6 38 39 16 40 16 40 12 40 12 40 44 45 46 44 45 46 3 6 3 6 3 6 -90.0322 90.0041 179.8732 59.72 -60.686 -0.003 -179.9446 -66.901 55.4296 174.3107 156.871 37.5076 -79.5202 -80.63 160.0066 42.9787 -61.3346 -178.9445 59.8796 175.9614 58.3515 -62.8244 61.3219 -60.6005 178.8682 -175.9693 62.1083 -58.423 120.0036 -120.6142 -4.6227 -62.2785 57.1037 173.0952 -0.0111 179.9554 -177.7016 2.2649 -117.6874 62.3059 117.6904 -62.3164 -0.5009 179.4923 55.3166 174.7978 -65.1788 -178.6855 -59.2044 60.8191 -64.9819 54.4992 174.5226 -174.5749 -55.0727 65.4475 59.4292 178.9315 -60.5484 -53.7605 65.7417 -173.7381 0.0178 179.9816 -179.9753 -0.0115 -179.9999 0.0394 -0.0066 -179.9673 179.9862 -0.0303 0.0225 -179.9939 -0.0155 179.9689 -179.999 -0.0146 59.9567 -119.985 -120.0598 59.9986 -59.4441 61.639 176.0097 179.4604 -59.4565 54.9142 64.0097 -174.9072 -60.5366 -61.4203 -179.3026 62.929 59.1802 -58.7021 -176.4705 174.3162 56.4339 -61.3346 0.0137 -179.8904 179.9755 0.0714 -0.0027 179.8996 -179.9874 -0.0852 50.916 169.7787 -70.6811 -129.0995 -10.2367 109.3034 0.5506 -179.4169 122.042 -57.9255 -120.1348 59.8977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 283 330 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 55 55 55 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= 22155 NPrTT= 111300 LenC2= 18520 LenP2D= 55492. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 3.41D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Using GEDIIS/GDIIS optimizer. local minimum Step number 39 out of a maximum of 283 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00211 0.00217 0.00240 0.00289 0.00436 0.00535 0.00731 0.00812 0.00842 0.00875 0.00953 0.01021 0.01280 0.01324 0.01579 0.01695 0.01717 0.02094 0.02103 0.02134 0.02162 0.02170 0.02197 0.02273 0.02457 0.02529 0.02923 0.03751 0.03918 0.04249 0.04377 0.04767 0.04848 0.05319 0.05366 0.05445 0.05485 0.05504 0.05537 0.05752 0.05913 0.06101 0.06744 0.07060 0.07123 0.07149 0.07234 0.07308 0.07453 0.07774 0.08168 0.09001 0.09311 0.09817 0.10184 0.10771 0.11324 0.12175 0.12790 0.13221 0.14937 0.15042 0.15509 0.15678 0.15855 0.15968 0.15987 0.15992 0.15998 0.16002 0.16004 0.16007 0.16011 0.16019 0.16032 0.16034 0.16047 0.16062 0.16105 0.16135 0.16186 0.16210 0.16508 0.17900 0.18677 0.19215 0.20984 0.22166 0.22331 0.22507 0.23285 0.23745 0.24140 0.24799 0.24872 0.24950 0.25246 0.25632 0.25874 0.27050 0.27764 0.28383 0.28694 0.29389 0.29594 0.30724 0.32763 0.33039 0.33263 0.33581 0.33926 0.33973 0.34012 0.34019 0.34084 0.34087 0.34129 0.34148 0.34164 0.34177 0.34180 0.34186 0.34188 0.34208 0.34213 0.34227 0.34256 0.34271 0.34286 0.34328 0.34339 0.34387 0.34402 0.34445 0.34567 0.34833 0.34914 0.35186 0.35237 0.36371 0.36659 0.37206 0.37574 0.38984 0.40487 0.41972 0.42516 0.44654 0.44992 0.45690 0.46290 0.47844 0.48160 0.49578 0.50358 0.51819 0.82935 0.88840 0.95520 RFO step: Lambda=-4.35744219D-08. 1 2 3 0.00203764 0.00000126 0.00000000 0.00000057 0.00000003 0.00000003 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 R53 R54 R55 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 A92 A93 A94 A95 A96 A97 A98 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 2.67843 2.82148 2.63496 2.80475 2.40702 2.38006 2.80187 2.79006 2.78241 2.78424 2.58893 1.94834 2.89363 2.93281 2.93514 2.08801 2.68484 2.67428 2.70603 2.70275 2.82293 2.92316 2.92595 2.09596 2.09391 2.66092 2.07167 2.08710 2.08910 2.08995 2.08905 2.08862 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2.07191 1.96980 1.88613 1.89324 1.92667 1.88977 1.89684 2.12326 2.08733 2.07248 1.89699 1.92972 1.90050 1.88357 1.92920 1.92380 1.93732 1.92196 1.96019 1.89320 1.86088 1.88778 2.18902 2.10557 1.98807 2.11148 1.96010 2.21151 1.90181 1.90884 1.98328 1.88578 1.90326 1.87853 1.92489 1.97746 1.91664 1.87918 1.87967 1.88289 1.92754 1.92049 1.82570 1.90649 1.94386 1.93883 -1.36860 1.86113 -2.86873 1.35001 -0.76606 -0.00822 -3.13583 -1.01243 1.09369 -3.10573 2.49377 0.40978 -1.63854 -1.49613 2.70307 0.65475 -0.96494 -3.02281 1.16102 3.02395 0.96608 -1.13328 0.91761 -1.19015 2.98643 -3.06281 1.11262 -0.99398 1.76849 -2.37908 -0.32554 -1.37218 0.76344 2.81698 0.01830 3.12499 -3.12420 -0.01750 -2.14711 0.96408 1.97196 -1.20003 -0.10546 3.00573 0.98569 3.07799 -1.12109 -3.12533 -1.03302 1.05108 -1.06458 1.02772 3.11182 -3.09910 -0.99895 1.09748 1.01408 3.11423 -1.07252 -1.02972 1.07043 -3.11632 -0.00897 3.04131 -3.12123 -0.07094 -3.08576 0.04683 0.02688 -3.12371 3.11050 -0.03463 0.05865 -3.08647 -0.00014 3.11840 -3.13807 -0.01953 2.40594 -0.72070 -0.73926 2.41729 -1.19984 0.88256 2.91485 2.95257 -1.24821 0.78408 0.90047 2.98288 -1.26803 -1.33771 2.83275 0.75831 0.79494 -1.31778 2.89097 2.83772 0.72499 -1.34944 0.03069 -3.12723 -3.10191 0.02335 -0.04363 3.11416 3.11986 -0.00554 1.30621 -2.88018 -0.77518 -1.85866 0.23814 2.34314 -2.18446 0.99019 -0.09108 3.08357 2.01390 -1.09464 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000008 0.007995 0.002038 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.750031e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 7 8 8 9 10 10 11 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 19 19 19 20 20 20 23 23 23 24 24 24 25 25 25 9 19 22 25 21 22 15 23 24 17 21 43 8 13 14 26 9 12 10 16 22 15 17 27 28 18 29 32 33 34 35 36 37 30 31 18 20 38 39 40 21 41 42 44 45 46 47 48 49 50 51 52 53 54 55 1.4174 1.4931 1.3944 1.4842 1.2737 1.2595 1.4827 1.4764 1.4724 1.4734 1.37 1.031 1.5312 1.552 1.5532 1.1049 1.4208 1.4152 1.432 1.4302 1.4938 1.5469 1.5483 1.1091 1.1081 1.4081 1.0963 1.1044 1.1055 1.106 1.1055 1.1053 1.1063 1.1047 1.1187 1.4155 1.5199 1.1066 1.1043 1.0957 1.5386 1.1029 1.1078 1.1038 1.1033 1.104 1.1033 1.1062 1.1205 1.1053 1.1216 1.1055 1.1028 1.1028 1.0987 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A92 A93 A94 A95 A96 A97 A98 9 22 15 15 23 17 17 21 8 8 8 13 13 14 7 7 9 1 1 8 9 9 16 15 15 15 17 17 27 8 8 18 7 7 7 32 32 33 7 7 7 35 35 36 5 5 5 11 11 30 10 10 18 6 6 6 11 11 38 12 12 16 1 1 1 21 21 41 16 16 16 44 44 45 3 3 6 2 2 4 5 5 5 47 47 48 5 5 5 50 50 51 2 2 2 53 53 54 1 2 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 19 25 23 24 24 21 43 43 13 14 26 14 26 26 9 12 12 8 10 10 16 22 22 17 27 28 27 28 28 18 29 29 32 33 34 33 34 34 35 36 37 36 37 37 11 30 31 30 31 31 18 20 20 11 38 39 38 39 39 16 40 40 21 41 42 41 42 42 44 45 46 45 46 46 6 19 19 4 10 10 47 48 49 48 49 49 50 51 52 51 52 52 53 54 55 54 55 55 114.8927 115.7055 114.2126 113.2257 113.1073 124.0593 119.1024 116.8384 111.2327 111.4584 107.7889 110.6431 106.9773 108.5567 122.0322 120.8106 117.1356 119.9298 118.1837 121.6881 120.0085 118.2047 121.7865 111.3042 110.0697 109.5188 109.8863 108.7944 107.1667 121.6919 119.168 119.1381 111.1512 110.0538 111.6199 108.2241 108.0483 107.6076 110.4283 111.7171 110.99 108.086 107.8502 107.6197 111.3022 108.4475 111.6755 108.5974 109.901 106.7539 117.677 123.602 118.7081 112.8661 108.0659 108.4769 110.3913 108.2739 108.6759 121.6548 119.5943 118.7445 108.6927 110.5615 108.8922 107.9197 110.5326 110.2274 111.0024 110.118 112.3101 108.4718 106.621 108.1628 125.4247 120.6415 113.9036 120.9767 112.3046 126.7132 108.9683 109.3701 113.6332 108.0434 109.0488 107.6311 110.2878 113.2989 109.8177 107.6684 107.6973 107.8807 110.4417 110.0375 104.6067 109.233 111.3721 111.0847 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 9 9 9 25 25 22 22 22 23 23 23 24 24 24 15 15 15 24 24 24 15 15 15 23 23 23 21 21 21 43 43 43 17 17 43 43 13 13 14 14 26 26 8 8 8 14 14 14 26 26 26 8 8 8 13 13 13 26 26 26 7 7 12 12 7 7 9 9 1 1 8 8 9 9 22 22 9 9 16 16 17 17 17 27 27 27 28 28 28 15 15 15 27 27 27 28 28 28 8 8 29 29 10 10 20 20 10 10 10 18 18 18 1 1 41 41 42 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 16 16 16 16 16 16 16 16 16 16 19 19 19 19 19 9 9 19 19 19 22 22 25 25 25 15 15 15 15 15 15 23 23 23 23 23 23 24 24 24 24 24 24 17 17 17 17 17 17 21 21 21 21 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 9 9 9 9 12 12 12 12 10 10 10 10 16 16 16 16 22 22 22 22 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 8 10 21 41 42 4 10 53 54 55 11 30 31 11 30 31 47 48 49 47 48 49 50 51 52 50 51 52 11 38 39 11 38 39 3 19 3 19 9 12 9 12 9 12 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 1 10 1 10 18 29 18 29 16 22 16 22 18 20 18 20 2 4 2 4 5 30 31 5 30 31 5 30 31 6 38 39 6 38 39 6 38 39 16 40 16 40 12 40 12 40 44 45 46 44 45 46 3 6 3 6 3 -78.4369 106.5949 -164.3933 77.3234 -43.9196 -0.4698 -179.6666 -58.0055 62.6675 -177.9419 142.8968 23.496 -93.864 -85.7095 154.8897 37.5297 -55.2727 -173.178 66.5375 173.2761 55.3708 -64.9136 52.5597 -68.2046 171.096 -175.5023 63.7333 -56.9661 101.3464 -136.2882 -18.6348 -78.6308 43.7346 161.3881 1.0075 179.0093 -179.0149 -1.0131 -122.9903 55.2683 113.0154 -68.726 -6.0123 172.2463 56.4892 176.3699 -64.2196 -179.0552 -59.1745 60.236 -60.9827 58.8981 178.3085 -177.5736 -57.2465 62.8721 58.0996 178.4267 -61.4547 -59.0043 61.3228 -178.5586 -0.5336 174.2537 -178.8529 -4.0657 -176.8061 2.6787 1.5351 -178.9802 178.2433 -1.9445 3.3683 -176.8195 -0.0168 178.661 -179.8221 -1.1443 137.8998 -41.2412 -42.2915 138.5675 -68.7348 50.5767 167.0174 169.1798 -71.5087 44.932 51.605 170.9166 -72.6427 -76.66 162.2875 43.4377 45.5315 -75.521 165.6293 162.5738 41.5213 -77.3285 1.7619 -179.1728 -177.723 1.3423 -2.4965 178.4306 178.7591 -0.3139 74.8479 -165.0153 -44.4086 -106.487 13.6498 134.2565 -125.1862 56.7063 -5.2469 176.6456 115.3596 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 320.21429999999975 AuxInfo=1/0/N:13,14,20,23,24,25,11,18,12,17,15,19,7,16,8,21,10,9,22,6,5,3,4,2,1/E:(1,2)(4,5)/CRV:8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1/rA:55OOO1O1NNCC3C3C3CC3CCCC3CC3CCC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s8;s9;;s8;s7;s7;s5s11;s10;s6s11;s12s16;s1;s16;s3s6s19;s2s4s10;s5;s5;s2;s7;s11;s11;s12;s15;s15;s13;s13;s13;s14;s14;s14;s17;s17;s18;s19;s19;s6;s20;s20;s20;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3172787 0.1212719 0.0972562 -13.98212 -10.02340 -9.99366 -9.95714 -9.95701 -9.94066 -9.92053 -9.91413 -9.91049 -9.90998 -9.90267 -9.90156 -9.90005 -9.89881 -9.89695 -9.89673 -9.89333 -9.88145 -9.87977 -9.87351 -1.02369 -0.98791 -0.95439 -0.94079 -0.85185 -0.84168 -0.79848 -0.74301 -0.71952 -0.70493 -0.69254 -0.67359 -0.65365 -0.63547 -0.62658 -0.61791 -0.61331 -0.57548 -0.56719 -0.54647 -0.53561 -0.52624 -0.51473 -0.49736 -0.47422 -0.46397 -0.46252 -0.45391 -0.43759 -0.43244 -0.42531 -0.42211 -0.41736 -0.41278 -0.40552 -0.39994 -0.38676 -0.38566 -0.38322 -0.38036 -0.37287 -0.36763 -0.36052 -0.35463 -0.35064 -0.34668 -0.34265 -0.33845 -0.33742 -0.33223 -0.32539 -0.32331 -0.31751 -0.31640 -0.31013 -0.29965 -0.29760 -0.29478 -0.28925 -0.28877 -0.28540 -0.27554 -0.25587 -0.23549 -0.22513 -0.21449 -0.20821 -0.20720 -0.19755 -0.15767 -0.06099 -0.02681 -0.01572 -0.00942 0.04427 0.05438 0.06644 0.07245 0.08384 0.08846 0.09859 0.10276 0.10559 0.11281 0.11407 0.11728 0.11908 0.12495 0.13071 0.13180 0.13682 0.13957 0.14412 0.14851 0.14971 0.15391 0.15845 0.16030 0.16403 0.16800 0.17079 0.17383 0.17612 0.17928 0.18379 0.18726 0.18904 0.19047 0.19352 0.20154 0.20395 0.20632 0.21241 0.21494 0.21585 0.22139 0.22213 0.23006 0.23247 0.23498 0.24139 0.24725 0.25225 0.25608 0.26194 0.26471 0.27376 0.27706 0.28437 0.28582 0.28898 0.29008 0.29783 0.29911 0.31079 0.31526 0.31807 0.32526 0.32954 0.33861 0.34368 0.34968 0.35074 0.35682 0.35943 0.36207 0.36694 0.37499 0.38159 0.38521 0.39149 0.39447 0.40232 0.40554 0.40867 0.41338 0.42144 0.42658 0.43200 0.43794 0.44596 0.44727 0.45412 0.45661 0.47530 0.47915 0.48325 0.48777 0.49247 0.50432 0.50803 0.52002 0.52477 0.53454 0.55755 0.55862 0.56805 0.57981 0.60069 0.60287 0.62325 0.63182 0.64653 0.65382 0.66480 0.66661 0.67454 0.68948 0.69336 0.71092 0.73726 0.74784 0.75983 0.76780 0.81055 0.81200 0.81894 0.82697 0.83617 0.85160 0.85819 0.87496 0.87919 0.88526 0.89894 0.90697 0.91122 0.92657 0.93810 0.95003 0.95628 0.96686 0.97182 0.97515 0.99238 0.99889 1.00890 1.02993 1.03685 1.04390 1.05095 1.06532 1.07487 1.08222 1.08659 1.09412 1.10467 1.10704 1.11379 1.11640 1.12724 1.13885 1.14108 1.14934 1.14973 1.16021 1.17309 1.19437 1.19908 1.20949 1.21610 1.22550 1.22723 1.24451 1.26777 1.27801 1.28808 1.30996 1.32323 1.33773 1.39351 1.41186 1.43875 1.47188 1.48299 1.53549 1.71476 1.72041 1.75572 1.81993 22.31909 22.43733 22.50910 22.51912 22.54254 22.56016 22.57293 22.59976 22.61369 22.61603 22.62745 22.62830 22.64375 22.65796 22.67605 22.70020 22.73254 22.74630 22.85066 31.49254 31.53973 41.52060 41.56662 41.57391 41.59346 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 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-0.36593 0.29697 -0.22615 -0.06529 0.37218 0.43865 -0.41454 0.24459 0.30110 -0.39539 0.02120 0.24113 0.11166 -0.15522 -0.16824 0.21653 -0.30375 0.38875 0.11052 0.57425 -0.53473 0.32159 -0.35162 -0.54579 0.07781 -0.02944 0.08249 0.09196 0.20320 -0.18039 -0.07209 -0.35992 -0.59402 -0.03654 -0.02713 0.30688 -0.49521 0.11830 -0.35113 0.25608 -0.33825 -0.38474 0.16662 -0.10486 -0.18582 0.41696 0.01439 -0.14832 -0.22813 -0.23493 -0.14759 0.16784 0.09783 0.16896 -0.28933 -0.58523 -0.22676 -0.18065 -0.38702 0.18293 -0.77735 -0.49924 -0.00147 -0.23896 0.04559 0.68145 0.07105 0.14581 -0.02452 0.02400 0.09430 -0.42702 -0.22142 -0.05673 -0.16900 0.14099 -0.04827 0.01111 -0.11907 -0.13510 0.10995 -0.10091 0.02649 0.41574 -0.04342 0.00467 -0.04638 -0.27429 -0.26529 -0.02923 -0.09806 0.31555 0.12991 -0.68151 0.40967 -0.63742 0.79827 -0.99986 -0.13629 0.17282 0.05692 -0.19830 0.03590 -0.13549 0.22787 0.06999 -0.02643 -0.02680 0.17599 0.40928 -0.07987 0.30795 -0.13589 -0.14183 0.53803 -0.14028 -0.02825 -0.17306 -0.32058 -1.23386 0.87042 0.57403 0.10177 -1.12624 -0.23098 0.39401 0.23270 -0.19892 -0.03893 0.01959 0.05395 0.16352 -0.25860 -0.15438 -0.36276 -0.21948 0.26171 -0.48542 0.12500 -0.32598 0.72229 -0.97450 0.09806 -0.17153 -0.19978 -0.11402 -0.16800 0.07644 0.02757 -0.00247 0.14353 0.41479 -0.08936 -0.01413 -0.11188 -0.02906 -0.02041 0.00685 -0.11820 0.02491 -0.00383 0.00821 -0.01696 -0.00539 -0.00190 -0.03098 -0.02093 0.00243 0.01102 -0.00238 -0.00705 -0.01276 0.00734 -0.00853 0.00790 0.01099 0.04754 -0.02373 0.00942 -0.00981 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 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 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 1 1.0691 -0.6450 3.3241 3.5509 -127.5042 -141.6960 -155.5641 3.1966 5.3526 -12.9962 14.0839 -0.1079 -13.9760 3.1966 5.3526 -12.9962 -17.1291 10.4024 -0.5183 -10.8021 8.8578 22.6849 2.4670 1.6407 -25.6220 -23.3271 -9878.5939 -3598.8452 -907.5596 -141.7335 -98.1151 -112.8877 -79.2863 4.6867 -25.4934 -2295.4106 -1962.8200 -771.1903 -14.7443 7.9780 -22.6519 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.21429999999975 AuxInfo=1/0/N:13,14,20,23,24,25,11,18,12,17,15,19,7,16,8,21,10,9,22,6,5,3,4,2,1/E:(1,2)(4,5)/CRV:8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1/rA:55OOO1O1NNCC3C3C3CC3CCCC3CC3CCC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s8;s9;;s8;s7;s7;s5s11;s10;s6s11;s12s16;s1;s16;s3s6s19;s2s4s10;s5;s5;s2;s7;s11;s11;s12;s15;s15;s13;s13;s13;s14;s14;s14;s17;s17;s18;s19;s19;s6;s20;s20;s20;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2893716 0.1211331 0.0933763 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= 298 299 299 299 299 MxSgAt= 55 MxSgA2= 55. 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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 55 55 55 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= 22155 NPrTT= 111300 LenC2= 18385 LenP2D= 55041. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 3.64D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 294 294 295 295 295 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1150.29060853637 -1150.47421471822 -0.183606181846 -1150.60620539466 -0.131990676446 -1149.75138735068 0.854818043988 -1150.80847869929 -1.057091348614 -1150.87287494647 -0.064396247178 -1150.87931058495 -0.006435638484 -1150.88058530458 -0.001274719623 -1150.88065325832 -0.000067953747 -1150.88066318021 -0.000009921883 -1150.88083498222 -0.000171802011 -1150.88084119779 -0.000006215571 -1150.88083891082 0.000002286963 -1150.88084146518 -0.000002554352 -1150.88084156141 -0.000000096236 -1150.88084156293 -0.000000001517 -1150.88084156308 -0.000000000148 -1150.88084156308 0.000000000004 -1150.88084156305 0.000000000027 -1150.88084156 19 1.146971646997e+03 -7.341106758125e+03 2.715538204753e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310680 IEndB= 310680 NGot= 939524096 MDV= 939326467 LenX= 939326467 LenY= 939229926 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 4.20607650e-01 -2.53747631e-01 1.30781543e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011793614 0.000286455 -0.030960380 -0.009819732 -0.010121973 -0.015185700 0.014855542 0.000845328 -0.041618150 0.013272290 0.021764903 0.023826675 -0.000527569 0.002929572 -0.005972887 -0.016611654 0.008328140 -0.007324093 0.004250673 -0.021755340 -0.005416249 -0.002294878 -0.017157984 -0.002569515 -0.011367320 -0.000639053 0.006602197 -0.002384117 -0.003730433 -0.004694023 0.004665025 0.002099923 0.005252748 -0.007582784 0.004810953 0.001994220 -0.000737958 0.002338000 -0.002864893 0.000505290 -0.000005688 0.002209966 -0.010659279 -0.012039861 0.003920364 -0.013504849 0.012645805 0.006790074 0.012336964 -0.009732086 0.000546182 -0.006885404 -0.007780848 0.000510082 0.002221909 -0.000976962 0.017001934 -0.004750917 0.007686562 0.001247967 -0.003691448 -0.003166777 0.028915863 -0.001739681 -0.007118688 -0.007081612 -0.006514556 -0.002828530 -0.008615036 0.000493315 -0.008421812 -0.010519339 0.016266154 0.012421914 -0.005411880 0.006826272 0.004993334 -0.001640837 0.000005414 -0.000853969 0.008911407 0.006312046 -0.003401829 -0.001923372 -0.002312681 -0.006569667 -0.001084382 -0.006126642 0.002634599 -0.002695865 0.009839933 0.006301599 0.008974331 0.000757270 0.003410190 -0.004725458 0.001912936 -0.006175087 -0.001303836 -0.007106442 0.000350192 0.001769870 0.001574350 -0.006211049 -0.002010979 0.002854048 0.001525920 0.006540847 -0.006694813 0.000289421 0.001924409 0.006852729 -0.009932905 0.001315629 -0.003463786 0.004926751 -0.004765744 -0.004415931 0.004522883 0.001585982 -0.004503551 -0.007484617 0.008060151 -0.000211988 0.005829899 0.009891385 -0.002342658 0.000248332 0.005129887 0.004193453 0.006930612 -0.001154070 -0.005206272 -0.001086660 0.000420105 0.004626433 0.005286155 0.003521141 -0.005711295 -0.001509910 0.002011179 0.002584478 0.000126857 -0.005585986 0.005119002 0.013334234 0.006246370 0.001346251 -0.005567379 0.003550595 0.008743886 0.010138754 0.007552502 -0.000315746 0.001646924 -0.005753102 0.000302388 0.007459028 0.003851460 0.004690737 0.002338370 0.005911792 -0.001718449 -0.004182505 -0.005109923 0.041618150 0.008453169 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1150.92255428537 -1150.92256590473 -0.000011619368 -1150.92256574596 0.000000158778 -1150.92256597759 -0.000000231637 -1150.92256599704 -0.000000019450 -1150.92256600258 -0.000000005536 -1150.92256600335 -0.000000000774 -1150.92256600342 -0.000000000070 -1150.92256600333 0.000000000092 -1150.92256600 9 1.145234737590e+03 -7.283046753156e+03 2.687710312798e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310680 IEndB= 310680 NGot= 939524096 MDV= 939326467 LenX= 939326467 LenY= 939229926 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.820930 -18.783009 -18.774878 -18.716412 -14.001551 -13.967511 -10.046315 -9.983631 -9.973934 -9.962043 -9.950956 -9.935878 -9.935444 -9.921860 -9.917825 -9.913330 -9.912453 -9.910374 -9.898907 -9.898125 -9.895101 -9.887957 -9.886280 -9.882560 -9.881880 -1.023027 -0.960484 -0.940719 -0.923874 -0.824336 -0.812213 -0.796209 -0.743581 -0.708538 -0.698092 -0.686970 -0.669444 -0.647875 -0.628735 -0.617039 -0.615868 -0.605413 -0.579680 -0.551790 -0.545027 -0.532021 -0.511449 -0.505936 -0.495364 -0.464703 -0.461076 -0.457661 -0.446453 -0.432687 -0.430340 -0.421148 -0.416512 -0.405427 -0.403291 -0.394299 -0.392193 -0.387305 -0.383737 -0.381098 -0.375464 -0.368506 -0.364341 -0.361241 -0.355461 -0.351093 -0.343972 -0.341186 -0.339763 -0.334218 -0.326169 -0.321038 -0.317382 -0.315270 -0.309595 -0.303770 -0.299390 -0.296796 -0.296045 -0.290190 -0.285510 -0.284763 -0.275105 -0.270459 -0.253270 -0.231124 -0.229201 -0.215024 -0.195961 -0.187404 -0.138179 -0.089319 -0.044963 -0.025206 -0.020756 0.032992 0.065587 0.075211 0.078987 0.081672 0.094577 0.097014 0.102906 0.105788 0.112405 0.115444 0.117324 0.120721 0.123649 0.126054 0.127392 0.130514 0.133199 0.141407 0.146332 0.149440 0.151535 0.154684 0.157146 0.159560 0.160511 0.162754 0.169408 0.170726 0.174050 0.176218 0.179878 0.187739 0.191414 0.195413 0.198914 0.203181 0.205811 0.207745 0.211141 0.212175 0.217374 0.219729 0.224045 0.228589 0.232872 0.238494 0.241102 0.249646 0.252239 0.254931 0.258341 0.264218 0.268948 0.272664 0.279647 0.281979 0.287599 0.290402 0.294800 0.303736 0.306186 0.311634 0.318187 0.320671 0.326748 0.331749 0.336449 0.347166 0.347418 0.351171 0.355344 0.361172 0.363821 0.364943 0.371464 0.375379 0.381705 0.390589 0.395114 0.399305 0.401772 0.402872 0.411397 0.414282 0.420613 0.424934 0.435996 0.439859 0.449429 0.458208 0.464209 0.468917 0.477509 0.480572 0.487229 0.494286 0.499918 0.502262 0.522001 0.541113 0.548194 0.555867 0.567785 0.587844 0.593356 0.602175 0.616058 0.620011 0.638195 0.657074 0.669361 0.680044 0.686908 0.700474 0.727994 0.733152 0.743644 0.761298 0.778819 0.798892 0.805987 0.811743 0.821214 0.830174 0.853404 0.856352 0.877966 0.884617 0.895950 0.907663 0.912701 0.920254 0.923891 0.935509 0.957094 0.960535 0.965615 0.969076 0.983825 0.994944 1.003577 1.011936 1.019884 1.034292 1.040639 1.049805 1.064959 1.069473 1.072061 1.087309 1.092483 1.096771 1.110114 1.114538 1.120835 1.125344 1.131799 1.141856 1.153661 1.159162 1.163044 1.176417 1.182728 1.198052 1.209197 1.221096 1.225370 1.229152 1.242790 1.254611 1.272738 1.284718 1.307440 1.327356 1.349449 1.390141 1.394585 1.434794 1.449913 1.479537 1.520951 1.663200 1.703846 1.747634 1.807691 22.297369 22.448648 22.490313 22.512314 22.519698 22.554205 22.557132 22.589497 22.600271 22.615751 22.621743 22.630220 22.639287 22.641948 22.676950 22.680832 22.694344 22.710044 22.800577 31.526657 31.537776 41.486946 41.535246 41.578978 41.598583 29.115797 29.116949 29.116584 29.117679 22.044845 22.050390 15.955934 15.957312 15.955035 15.958517 15.956887 15.955131 15.953030 15.953857 15.953919 15.954045 15.958584 15.958762 15.958795 15.955549 15.958004 15.957012 15.956909 15.957827 15.957613 2.482136 2.469375 2.829338 2.493683 2.064787 1.781652 1.548353 1.460212 1.642857 1.493209 1.515515 1.652446 1.650119 1.548961 1.348481 1.420950 1.548701 1.556426 1.544674 1.502428 1.595744 1.592501 1.650217 1.402217 1.394916 1.647196 1.321867 1.471398 1.416579 1.515675 1.329850 1.473457 1.173855 1.120540 1.207294 1.281713 1.216179 1.198135 1.084406 1.219832 1.170598 1.272907 1.364256 1.259219 1.403426 1.330332 1.223238 1.596497 1.441344 1.217591 1.304707 1.380659 1.822098 1.489438 1.386348 1.345192 1.333530 1.480979 1.390531 1.322068 1.315323 1.443834 2.140329 2.142849 1.707129 2.020448 1.663136 2.014402 2.363592 1.668526 1.926658 1.619197 1.956326 2.070739 1.997237 1.825734 1.406448 1.284701 1.604761 1.501083 1.209049 1.125273 1.279648 1.155672 1.148940 1.291492 1.241050 1.158518 1.394340 1.282791 1.254781 1.234822 1.412781 1.231383 1.333710 1.346083 1.301871 1.417871 1.338745 1.211026 1.195277 1.173971 1.181364 1.333154 1.108983 1.150204 1.591462 1.240339 1.605482 1.336114 1.230431 1.323849 1.212961 1.360708 1.361090 1.393772 1.323091 1.531319 1.431271 1.447170 1.477745 1.488653 1.460430 1.640755 1.419995 1.886703 1.334611 1.728503 1.830860 1.416552 1.405187 1.522348 1.691357 1.754124 1.535672 1.396878 1.639330 1.662194 1.747899 1.339586 1.518249 1.602498 1.681102 1.448816 1.305910 1.566080 1.739988 1.585471 2.179767 1.867950 1.698939 1.984001 1.758726 2.061716 2.502758 2.417551 2.543378 2.443791 2.207124 2.272160 2.338760 2.385695 2.245184 2.344115 2.062522 2.133940 2.234337 2.036872 2.394985 2.133565 2.069605 2.123455 1.870623 2.934702 1.913958 2.350220 2.101107 2.033503 2.147021 2.165046 2.226587 2.157912 2.969017 2.645196 2.130179 2.243599 2.313174 2.311733 2.323840 2.268745 2.361686 2.420445 2.371731 2.465260 2.429794 2.489204 2.551811 2.592764 2.682648 2.767234 2.635044 2.662621 2.720939 2.959226 2.829347 2.787339 2.957801 2.922686 2.958182 2.850563 2.842549 3.111745 2.973314 2.941847 2.741954 2.917540 2.899828 2.808215 2.724353 2.688106 2.662646 2.662048 2.709951 2.721599 2.753852 2.792875 2.754069 2.626269 2.810165 2.675906 2.731620 2.783952 2.653466 2.868061 2.727578 2.849857 2.684677 2.831770 3.008564 2.920950 2.752715 2.673650 2.744050 2.990716 2.811899 2.772314 2.735001 2.762136 2.825091 2.973421 2.870674 2.855792 3.064292 2.949223 4.023735 3.637236 5.024497 5.322831 5.187009 5.483320 57.409509 57.409546 57.391966 57.403889 57.404597 57.394545 57.409349 57.404034 57.405864 57.392854 57.396055 57.396195 57.400516 57.393799 57.376818 57.386887 57.394997 57.396924 57.385894 80.072898 80.072979 105.850022 105.842438 105.840688 105.842000 1.145234737590D+03 PT33549.100S Tue May 9 22:44:00 2017 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 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 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S 1.13215 0.85955 0.93024 0.90274 1.01469 1.34099 1.13483 0.16600 0.41815 0.33147 1.13234 0.85929 0.95252 0.87336 1.12876 1.18379 1.13341 0.29286 0.36125 0.28255 1.13248 0.85920 0.97553 0.84043 1.28387 1.05121 1.06194 0.41298 0.37543 0.20544 1.13249 0.85918 0.97270 0.85872 1.15478 1.10425 1.13321 0.38910 0.33149 0.29773 1.15939 0.83090 0.83671 0.72838 0.96193 1.07393 0.98533 0.09328 0.24775 0.14333 1.15912 0.83119 0.82302 0.69251 0.98739 1.16773 0.97517 0.12927 0.45854 0.13395 1.17423 0.81407 0.72015 0.60741 0.93439 0.86000 0.86266 0.20065 0.05411 0.02602 1.17430 0.81380 0.75443 0.39035 0.91920 0.91661 0.79317 -0.26058 -0.18688 0.20242 1.17431 0.81369 0.76618 0.31168 0.80466 0.95349 0.82326 0.06447 0.08367 0.17731 1.17418 0.81370 0.75223 0.39864 0.91694 0.91249 0.84806 -0.06955 -0.02491 0.21521 1.17428 0.81415 0.72873 0.60169 0.90286 0.87013 0.90027 0.18127 0.07039 0.17737 1.17433 0.81393 0.75291 0.53565 0.92869 0.93383 0.77529 0.10897 0.17573 0.22435 1.17424 0.81427 0.72732 0.68901 0.90564 0.92127 0.88888 0.19056 0.23160 0.17061 1.17425 0.81427 0.72765 0.68459 0.92219 0.90110 0.89079 0.23469 0.19537 0.16654 1.17430 0.81418 0.73350 0.60564 0.94710 0.89579 0.80845 0.20016 0.11319 0.05427 1.17434 0.81380 0.75724 0.38856 0.91397 0.91834 0.77380 -0.19240 -0.08292 0.16737 1.17424 0.81428 0.73233 0.61924 0.77484 0.91272 0.98088 0.03120 0.11922 0.19877 1.17433 0.81397 0.74920 0.55809 0.93150 0.92071 0.78903 0.19161 0.12878 0.24658 1.17426 0.81405 0.74097 0.64795 0.85850 0.95689 0.83762 0.09062 0.16447 0.13372 1.17413 0.81425 0.72334 0.72510 0.93670 0.88650 0.93627 0.23883 0.15967 0.23268 1.17447 0.81413 0.78988 0.20087 0.88914 0.76072 0.86413 0.09885 0.15308 0.05058 1.17450 0.81368 0.79698 0.30707 0.83884 0.84375 0.80913 0.14959 0.13689 0.06307 1.17426 0.81427 0.73605 0.67958 0.93013 0.82882 0.93789 0.20477 0.11166 0.21269 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0.73254 0.64101 0.76731 0.95715 0.91184 0.07282 0.17691 0.13787 1.17437 0.81401 0.74939 0.56573 0.93280 0.86756 0.82080 0.17571 0.16171 0.20471 1.17444 0.81397 0.74608 0.68382 0.87920 0.81194 0.89501 0.09954 0.11739 0.16212 1.17419 0.81428 0.72344 0.73089 0.92613 0.89939 0.90833 0.22715 0.18991 0.20718 1.17453 0.81411 0.78972 0.24314 0.89422 0.83654 0.75689 0.08248 0.07463 0.15756 1.17462 0.81371 0.79947 0.32110 0.87158 0.80798 0.75844 0.10036 0.03168 0.16003 1.17430 0.81434 0.73316 0.69737 0.95732 0.81846 0.89803 0.24903 0.11165 0.18626 1.17431 0.81435 0.73487 0.68158 0.82964 0.92037 0.92156 0.11966 0.21140 0.21279 1.17437 0.81433 0.75235 0.67191 0.83560 0.84997 0.94299 0.12647 0.15365 0.18133 0.51601 0.23058 0.51225 0.29988 0.51327 0.29374 0.51600 0.24666 0.51515 0.24826 0.51354 0.29882 0.51041 0.25771 0.51065 0.27018 0.51212 0.28435 0.51050 0.26726 0.51182 0.26404 0.51132 0.27854 0.51568 0.27351 0.50409 0.22740 0.51627 0.24952 0.51370 0.24779 0.51036 0.25909 0.47591 0.15091 0.50588 0.23676 0.51258 0.26465 0.50922 0.26559 0.50905 0.20577 0.51373 0.27688 0.51010 0.31291 0.51521 0.26863 0.50867 0.30665 0.51362 0.26276 0.50938 0.24715 0.50977 0.24553 0.51282 0.25089 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 50 51 52 53 54 55 O O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.293745 -0.261789 -0.288408 -0.280262 -0.092687 -0.341324 -0.236076 0.448737 -0.007543 0.031619 -0.350291 -0.401101 -0.703402 -0.696591 -0.355873 0.403651 -0.386030 -0.466778 -0.383501 -0.800875 0.176172 0.161016 -0.639933 -0.620548 -0.502972 0.253408 0.187871 0.192992 0.237345 0.236593 0.187639 0.231877 0.219175 0.203531 0.222237 0.224138 0.210141 0.210812 0.268509 0.234209 0.238516 0.230553 0.373183 0.257358 0.222771 0.225182 0.285188 0.209382 0.176989 0.216166 0.184681 0.223618 0.243468 0.244707 0.236293 0.00000 -1.53317059e+00 1.64346907e+00 3.45933681e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8969 4.1773 0.8793 5.7800 -141.6930 -142.6973 -147.7125 12.3641 -2.9969 10.8264 2.3413 1.3370 -3.6783 12.3641 -2.9969 10.8264 -124.3836 108.4279 -87.8169 -50.4225 36.1128 -36.7584 -23.7587 21.1124 -5.4614 -6.5102 -10017.1249 -3152.8564 -1899.9401 393.2644 388.4911 428.9884 -610.0895 499.0712 -745.1803 -2354.3082 -2083.1592 -800.6661 -163.0051 147.6607 109.9530 0 -1150.922566 5.314E-9 1.122E-5 1.7407003,0.9939902,-2.7346906,9.192435,-2.2281546,8.0491279 C01[X(C19H30N2O4)] -1.5331706 1.6434691 0.3459337 @ -0.000016702 -0.000026809 -0.000001717 -0.000018717 0.000012611 -0.000017270 0.000011082 -0.000026948 -0.000002147 -0.000009628 0.000002022 -0.000001057 0.000008057 0.000019812 0.000001964 -0.000007428 -0.000016936 0.000014296 -0.000007306 0.000001373 -0.000005173 0.000018205 -0.000003541 -0.000002322 0.000008124 -0.000004140 0.000013251 0.000000649 -0.000011351 -0.000016165 -0.000013008 -0.000008230 -0.000008563 -0.000012096 0.000020951 0.000009656 -0.000005001 -0.000006242 0.000000729 0.000001380 -0.000005396 0.000006058 -0.000008391 -0.000004370 0.000005621 0.000013299 0.000008693 0.000019302 0.000022446 0.000009006 -0.000000770 -0.000003150 -0.000022627 -0.000009235 0.000025347 0.000021810 -0.000029770 0.000001236 0.000002999 -0.000005235 -0.000031812 0.000066368 0.000020386 0.000009843 -0.000009290 0.000033482 -0.000001168 -0.000026044 -0.000010596 0.000000665 -0.000001801 -0.000011327 0.000014180 0.000009059 0.000013150 0.000002513 0.000003390 -0.000000730 0.000001107 -0.000001149 0.000005797 0.000008488 0.000003825 0.000001060 0.000001215 -0.000004221 0.000003471 0.000001355 -0.000005011 -0.000003960 0.000001160 0.000013417 -0.000004596 0.000000220 0.000003226 0.000004196 -0.000002310 0.000002381 -0.000002374 0.000001745 -0.000000182 -0.000000866 0.000001462 -0.000001108 -0.000002103 0.000001716 0.000001353 -0.000001281 0.000001125 -0.000002018 0.000000046 -0.000001673 0.000008456 -0.000004402 -0.000007017 0.000002481 -0.000010907 -0.000000342 -0.000001292 0.000005954 0.000006271 -0.000009129 -0.000003696 -0.000005171 -0.000014920 -0.000005034 0.000001717 -0.000012453 -0.000005106 0.000001041 -0.000007523 0.000005144 -0.000000861 -0.000006453 0.000008889 0.000000575 -0.000004191 0.000005947 -0.000003442 0.000009970 -0.000004113 0.000002596 0.000011473 -0.000006650 -0.000006530 0.000008790 -0.000001745 0.000001645 0.000004248 -0.000000903 -0.000001143 0.000006229 -0.000001347 -0.000005598 0.000002952 -0.000003012 -0.000001017 -0.000005902 0.000000921 0.000003622 -0.000003515 0.000003045 -0.000004573 -0.000004105 0.000001808 320.21429999999975 AuxInfo=1/0/N:13,14,20,23,24,25,11,18,12,17,15,19,7,16,8,21,10,9,22,6,5,3,4,2,1/E:(1,2)(4,5)/CRV:8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1/rA:55OOO1O1NNCC3C3C3CC3CCCC3CC3CCC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s8;s9;;s8;s7;s7;s5s11;s10;s6s11;s12s16;s1;s16;s3s6s19;s2s4s10;s5;s5;s2;s7;s11;s11;s12;s15;s15;s13;s13;s13;s14;s14;s14;s17;s17;s18;s19;s19;s6;s20;s20;s20;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000040700 EM64L-G09RevD.01 9-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C19H30N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 320.21429999999975 0 1 AuxInfo=1/0/N:13,14,20,23,24,25,11,18,12,17,15,19,7,16,8,21,10,9,22,6,5,3,4,2,1/E:(1,2)(4,5)/CRV:8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1/rA:55OOO1O1NNCC3C3C3CC3CCCC3CC3CCC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s8;s9;;s8;s7;s7;s5s11;s10;s6s11;s12s16;s1;s16;s3s6s19;s2s4s10;s5;s5;s2;s7;s11;s11;s12;s15;s15;s13;s13;s13;s14;s14;s14;s17;s17;s18;s19;s19;s6;s20;s20;s20;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5364.inp" -scrdir="/scratch/" chk=000040700-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000040700 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000350 0.000048 0.070813 0.023281 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.786937e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2299.1791257571 310 720 310 95 95 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 55 55 55 1.00e+00 60 F C19H30N2O4 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 0 0 0 0 0 0 320.21429999999975 AuxInfo=1/0/N:13,14,20,23,24,25,11,18,12,17,15,19,7,16,8,21,10,9,22,6,5,3,4,2,1/E:(1,2)(4,5)/CRV:8.3,9.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1/rA:55OOO1O1NNCC3C3C3CC3CCCC3CC3CCC3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s1s8;s9;;s8;s7;s7;s5s11;s10;s6s11;s12s16;s1;s16;s3s6s19;s2s4s10;s5;s5;s2;s7;s11;s11;s12;s15;s15;s13;s13;s13;s14;s14;s14;s17;s17;s18;s19;s19;s6;s20;s20;s20;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2893716 0.1211331 0.0933763 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= 22155 NPrTT= 111300 LenC2= 18385 LenP2D= 55041. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 3.64D-04 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 294 294 295 295 295 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1150.37859005730 -1150.44518258613 -0.066592528826 -1150.27321619927 0.171966386853 -1150.24833946137 0.024876737904 -1150.89290730528 -0.644567843909 -1150.89219564438 0.000711660901 -1150.91778509182 -0.025589447447 -1150.92130686681 -0.003521774986 -1150.92206611959 -0.000759252783 -1150.92231186852 -0.000245748930 -1150.92233004104 -0.000018172522 -1150.92233385467 -0.000003813623 -1150.92255226542 -0.000218410756 -1150.92255938692 -0.000007121500 -1150.92255548004 0.000003906879 -1150.92255977943 -0.000004299386 -1150.92255997347 -0.000000194044 -1150.92255997535 -0.000000001875 -1150.92255997561 -0.000000000266 -1150.92255997563 -0.000000000010 -1150.92255997565 -0.000000000023 -1150.92255998 21 1.145234852027e+03 -7.283047062143e+03 2.687710524383e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 311200 IEndB= 311200 NGot= 939524096 MDV= 939325947 LenX= 939325947 LenY= 939229406 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 55. Will process 56 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111 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= 939523232 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 168 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 168 NMatS0= 168 NMatT0= 0 NMatD0= 168 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 168 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 165 vectors produced by pass 0 Test12= 2.04D-14 1.00D-09 XBig12= 4.46D+02 8.87D+00. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 2.04D-14 1.00D-09 XBig12= 1.63D+02 2.42D+00. 165 vectors produced by pass 2 Test12= 2.04D-14 1.00D-09 XBig12= 3.15D-01 4.87D-02. 165 vectors produced by pass 3 Test12= 2.04D-14 1.00D-09 XBig12= 1.39D-04 8.54D-04. 87 vectors produced by pass 4 Test12= 2.04D-14 1.00D-09 XBig12= 1.15D-08 6.54D-06. 5 vectors produced by pass 5 Test12= 2.04D-14 1.00D-09 XBig12= 7.38D-13 5.21D-08. 3 vectors produced by pass 6 Test12= 2.04D-14 1.00D-09 XBig12= 1.07D-15 2.32D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 755 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 242.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 285.784 1.727 277.192 -8.428 -2.839 163.307 462.689 10.878 484.311 -33.900 -11.046 276.007 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9502.900S Tue May 9 23:24:05 2017 -18.82094 -18.78300 -18.77490 -18.71641 -14.00156 -13.96748 -10.04632 -9.98363 -9.97393 -9.96205 -9.95095 -9.93587 -9.93543 -9.92186 -9.91782 -9.91333 -9.91245 -9.91037 -9.89891 -9.89812 -9.89510 -9.88795 -9.88629 -9.88255 -9.88188 -1.02303 -0.96048 -0.94073 -0.92387 -0.82433 -0.81220 -0.79621 -0.74358 -0.70854 -0.69809 -0.68697 -0.66945 -0.64787 -0.62873 -0.61704 -0.61586 -0.60541 -0.57968 -0.55179 -0.54503 -0.53202 -0.51145 -0.50594 -0.49536 -0.46470 -0.46107 -0.45766 -0.44645 -0.43269 -0.43034 -0.42115 -0.41651 -0.40542 -0.40329 -0.39430 -0.39219 -0.38730 -0.38373 -0.38110 -0.37546 -0.36851 -0.36434 -0.36124 -0.35546 -0.35109 -0.34397 -0.34119 -0.33976 -0.33422 -0.32617 -0.32104 -0.31738 -0.31527 -0.30959 -0.30377 -0.29939 -0.29679 -0.29604 -0.29019 -0.28551 -0.28476 -0.27511 -0.27046 -0.25329 -0.23112 -0.22919 -0.21502 -0.19596 -0.18740 -0.13816 -0.08932 -0.04496 -0.02520 -0.02076 0.03298 0.06559 0.07520 0.07899 0.08168 0.09458 0.09702 0.10291 0.10579 0.11241 0.11545 0.11732 0.12072 0.12365 0.12606 0.12740 0.13051 0.13320 0.14140 0.14633 0.14945 0.15153 0.15468 0.15715 0.15956 0.16051 0.16276 0.16941 0.17073 0.17405 0.17623 0.17988 0.18773 0.19142 0.19543 0.19893 0.20319 0.20581 0.20776 0.21115 0.21219 0.21737 0.21973 0.22404 0.22859 0.23284 0.23850 0.24109 0.24966 0.25223 0.25493 0.25834 0.26424 0.26895 0.27266 0.27969 0.28198 0.28762 0.29041 0.29479 0.30374 0.30621 0.31168 0.31819 0.32071 0.32680 0.33176 0.33646 0.34717 0.34743 0.35122 0.35535 0.36121 0.36382 0.36492 0.37144 0.37537 0.38173 0.39063 0.39512 0.39930 0.40177 0.40287 0.41141 0.41429 0.42063 0.42491 0.43600 0.43986 0.44944 0.45820 0.46423 0.46893 0.47751 0.48056 0.48723 0.49427 0.49993 0.50226 0.52201 0.54112 0.54823 0.55587 0.56781 0.58784 0.59336 0.60218 0.61610 0.62002 0.63820 0.65710 0.66939 0.68004 0.68689 0.70043 0.72800 0.73316 0.74360 0.76130 0.77883 0.79889 0.80598 0.81174 0.82122 0.83018 0.85342 0.85638 0.87799 0.88463 0.89595 0.90768 0.91269 0.92026 0.92391 0.93553 0.95710 0.96053 0.96561 0.96909 0.98382 0.99495 1.00358 1.01193 1.01987 1.03428 1.04063 1.04980 1.06495 1.06947 1.07206 1.08732 1.09249 1.09674 1.11011 1.11454 1.12084 1.12535 1.13180 1.14186 1.15368 1.15916 1.16306 1.17639 1.18271 1.19803 1.20919 1.22110 1.22537 1.22916 1.24278 1.25461 1.27274 1.28471 1.30744 1.32735 1.34944 1.39013 1.39456 1.43479 1.44992 1.47956 1.52092 1.66320 1.70384 1.74767 1.80769 22.29737 22.44865 22.49031 22.51231 22.51970 22.55421 22.55713 22.58950 22.60027 22.61575 22.62175 22.63022 22.63929 22.64195 22.67695 22.68083 22.69435 22.71005 22.80058 31.52665 31.53780 41.48693 41.53524 41.57898 41.59859 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 50 51 52 53 54 55 O O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.293664 -0.261779 -0.288452 -0.280261 -0.092576 -0.341297 -0.235973 0.448986 -0.007845 0.031685 -0.350404 -0.401040 -0.703532 -0.696549 -0.356007 0.403620 -0.385818 -0.466823 -0.383643 -0.800855 0.176138 0.161016 -0.639891 -0.620558 -0.502976 0.253401 0.187896 0.193016 0.237269 0.236639 0.187648 0.231908 0.219194 0.203552 0.222207 0.224139 0.210125 0.210784 0.268440 0.234231 0.238491 0.230591 0.373200 0.257374 0.222774 0.225181 0.285157 0.209370 0.176975 0.216156 0.184674 0.223629 0.243475 0.244684 0.236316 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O O N N C C C C C C C C C C C C C C C C C C C -0.293664 -0.261779 -0.288452 -0.280261 -0.092576 0.031903 0.017429 0.448986 -0.007845 0.031685 0.030508 -0.163771 -0.048878 -0.040078 0.068280 0.403620 0.093406 -0.232592 0.085438 -0.095525 0.176138 0.161016 0.031611 0.003901 0.221499 0.00000 -1.77528257e+00 -1.28001711e+00 6.18333260e-01 2.85783806e+02 1.72739039e+00 2.77192004e+02 -8.42845543e+00 -2.83879785e+00 1.63306788e+02 -6.0226 0.0002 0.0005 0.0008 3.3556 8.2912 12.8773 16.7775 33.4138 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.9307 16.7539 33.3888 42.6003 53.7040 57.5296 66.6009 71.9441 77.2828 83.6962 102.1545 106.2759 115.6408 123.3152 134.8832 158.1103 166.7495 197.4477 202.4955 207.4036 215.5126 221.8786 225.0282 240.0267 241.0999 257.4408 269.0825 271.5699 299.4528 308.8646 314.5240 353.8143 367.3406 383.4553 398.1410 404.8748 405.7819 439.0663 442.0245 490.5937 495.4978 523.8586 573.3669 588.1100 604.8157 634.0243 688.6557 702.0662 726.3407 733.6668 743.4907 792.6949 796.4910 805.4457 823.7311 838.8625 846.4712 882.2606 891.7800 903.1668 923.5940 950.2622 957.1344 957.8691 964.6959 973.9321 981.5298 1022.3845 1038.0850 1041.9569 1047.0882 1063.2109 1071.1037 1076.3312 1090.7077 1093.7384 1097.8907 1111.4980 1114.0325 1138.2893 1148.5037 1159.3700 1166.2221 1177.5558 1190.5356 1213.8609 1217.4216 1255.2898 1265.5188 1270.3239 1272.7913 1286.0843 1302.4403 1302.7096 1332.6786 1338.9752 1340.0690 1343.6193 1364.7289 1365.7041 1378.3830 1397.6950 1398.0927 1402.0511 1419.7180 1423.7773 1440.8328 1447.7625 1452.8673 1457.5825 1461.4248 1463.2429 1464.4978 1465.9392 1466.5349 1467.4050 1469.5789 1470.7482 1476.0809 1477.2659 1480.3422 1483.3868 1485.8605 1488.0987 1546.2742 1569.8659 1596.5817 1607.2860 1628.0712 2834.9061 2848.3598 2871.5797 2974.7218 2975.3944 2978.4004 2989.7328 2992.1097 2999.5507 3005.5259 3010.8912 3015.5723 3024.6680 3029.8547 3049.7902 3067.5670 3068.4446 3074.0505 3074.9639 3077.6662 3079.3366 3082.0876 3084.1816 3084.8551 3090.2653 3108.1250 3122.6043 3146.5685 3151.3405 3388.9568 4.2323 4.1758 4.1227 3.0773 3.8690 3.7153 3.5320 3.4963 5.5877 3.3488 3.8264 1.9416 2.1292 3.5688 2.1063 1.0945 3.0405 2.1224 2.2760 2.6941 1.8924 1.6886 1.5767 1.4943 1.3612 1.9716 4.0527 2.2104 4.8513 2.5833 4.2280 3.4983 3.4839 2.8376 2.3379 2.0291 3.1687 4.0536 2.4595 3.3853 3.5973 3.6409 3.8389 4.6582 3.7444 4.1507 4.8918 4.8577 5.8861 5.6315 3.0492 1.1884 4.6430 3.9731 2.8854 1.4710 1.9161 3.2457 4.1009 3.5767 1.2181 5.1181 1.4543 2.3839 1.3663 2.0520 1.9736 2.0686 2.0737 1.4956 1.5655 1.5942 2.3690 1.9630 3.9644 1.4899 2.3784 1.2738 2.7184 1.4348 1.4857 1.5210 1.9898 1.4466 1.1926 1.5613 3.0220 2.5989 2.2373 1.6361 2.4906 2.2457 1.3129 1.8739 1.5698 1.3457 1.4714 1.3709 1.4520 2.5480 1.1945 1.2333 2.2492 1.2436 1.1420 1.3002 1.1423 1.1001 1.0525 1.2559 1.1220 1.1487 1.0594 1.1128 1.4026 1.0667 1.1053 1.0737 1.0829 1.0824 1.0499 1.0493 1.0547 1.1418 1.7035 5.6515 7.9947 8.4239 6.1986 1.0577 1.0589 1.0689 1.0350 1.0600 1.0354 1.0595 1.0364 1.0636 1.0295 1.0706 1.0739 1.0847 1.0967 1.0923 1.0997 1.1005 1.1014 1.0997 1.0990 1.0974 1.1033 1.1002 1.0999 1.1005 1.1046 1.0869 1.0964 1.1048 1.0814 0.0004 0.0007 0.0027 0.0033 0.0066 0.0072 0.0092 0.0107 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