Gaussian 09 GINC-KIMIK2133 CBGUSER 000055435 EM64L-G09RevD.01 25-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 304.2869999999998 0 1 AuxInfo=1/0/N:23,10,11,12,21,19,20,22,5,6,7,16,17,18,13,14,9,8,15,4,3,2,1/E:(2,3,4)(6,7)(9,10,11)(12,13)(15,16)/CRV:12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.1/rA:55SiOOO1CCCCC3CCCC3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s1;s1;s2;s8;s5;s6;s7;s9;s9;s3s4s8;s13;s14;s16s17;s13;s14;s18;s3;s22;s5;s5;s6;s6;s7;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18958.inp" -scrdir="/scratch/" chk=000055435.chk nprocshared=8 mem=31GB #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 000055435 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 28 16 16 16 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 1 1 27.9769284 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 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 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 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 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 1 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 16 16 17 17 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 2 5 6 7 8 15 22 15 10 24 25 11 26 27 12 28 29 9 15 30 13 14 31 32 33 34 35 36 37 38 39 16 19 17 20 18 40 18 41 21 42 43 44 45 46 47 48 49 50 23 51 52 53 54 55 1.678 1.8809 1.8842 1.8811 1.4201 1.3659 1.4311 1.2245 1.5231 1.0949 1.0792 1.5231 1.0957 1.0959 1.5232 1.0958 1.0958 1.509 1.5161 1.0961 1.3884 1.3883 1.0952 1.0952 1.0955 1.0952 1.0934 1.0952 1.095 1.0955 1.095 1.3948 1.4937 1.395 1.494 1.3949 1.0875 1.3948 1.0875 1.4914 1.0987 1.0938 1.0911 1.094 1.0961 1.0947 1.0945 1.0954 1.0954 1.5139 1.0948 1.0957 1.0936 1.0948 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A99 A100 A101 2 2 2 5 5 6 1 15 1 1 1 10 10 24 1 1 1 11 11 26 1 1 1 12 12 28 2 2 2 9 9 15 8 8 13 5 5 5 31 31 32 6 6 6 34 34 35 7 7 7 37 37 38 9 9 16 9 9 17 3 3 4 13 13 18 14 14 18 16 16 17 13 13 13 42 42 43 14 14 14 45 45 46 18 18 18 48 48 49 3 3 3 23 23 51 22 22 22 53 53 54 1 1 1 1 1 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 5 6 7 6 7 7 8 22 10 24 25 24 25 25 11 26 27 26 27 27 12 28 29 28 29 29 9 15 30 15 30 30 13 14 14 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 16 19 19 17 20 20 4 8 8 18 40 40 18 41 41 17 21 21 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 23 51 52 51 52 52 53 54 55 54 55 55 111.1917 109.7958 111.2066 107.9885 108.5611 107.9844 119.6546 115.5489 115.6056 109.6037 111.1332 109.2151 102.6348 108.2703 115.6032 108.659 108.3346 108.9237 108.3474 106.6097 115.6125 108.5837 108.6206 108.2646 108.8461 106.5447 108.6919 109.0517 106.7131 112.6977 109.5784 109.9202 119.5336 119.533 120.9334 111.5149 111.8166 110.0679 108.0365 107.598 107.6307 109.9427 111.7343 111.5867 107.5964 107.745 108.0668 110.0542 111.4157 111.5715 107.8638 107.7508 108.0341 119.5341 121.4903 118.9756 119.5401 121.4986 118.9613 125.7397 109.8744 124.3728 119.9963 120.2856 119.7176 119.9889 120.288 119.7229 120.0072 119.993 119.9997 109.3849 111.0391 114.382 104.9672 103.5293 112.7803 111.2047 111.3932 110.8006 106.401 109.9739 106.8894 110.0678 111.1701 111.1593 108.6905 108.6964 106.9542 108.9999 107.2644 112.45 109.9476 110.7658 107.3279 110.8186 111.0245 110.642 108.6083 108.7658 106.8604 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 5 6 7 2 2 2 6 6 6 7 7 7 2 2 2 5 5 5 7 7 7 2 2 2 5 5 5 6 6 6 1 1 1 22 22 15 15 15 1 1 1 24 24 24 25 25 25 1 1 1 26 26 26 27 27 27 1 1 1 28 28 28 29 29 29 2 2 15 15 30 30 2 2 9 9 30 30 8 8 14 14 8 8 13 13 9 9 19 19 9 9 9 16 16 16 9 9 20 20 9 9 9 17 17 17 13 13 40 40 14 14 41 41 16 16 16 17 17 17 3 3 3 51 51 51 52 52 52 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 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 22 22 22 22 22 22 22 22 22 2 2 2 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 15 15 22 22 22 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 15 15 15 15 15 15 13 13 13 13 14 14 14 14 16 16 16 16 19 19 19 19 19 19 17 17 17 17 20 20 20 20 20 20 18 18 18 18 18 18 18 18 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 8 8 8 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 12 28 29 12 28 29 12 28 29 9 15 30 4 8 23 51 52 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 13 14 13 14 13 14 3 4 3 4 3 4 16 19 16 19 17 20 17 20 18 40 18 40 42 43 44 42 43 44 18 41 18 41 45 46 47 45 46 47 17 21 17 21 16 21 16 21 48 49 50 48 49 50 53 54 55 53 54 55 53 54 55 -60.5533 -179.9978 60.5535 179.4818 -56.5938 63.0399 -60.0016 63.9228 -176.4435 56.8362 -179.2394 -59.6057 58.5991 -178.6229 -63.1713 -62.7875 59.9905 175.4421 -179.9987 -57.2207 58.231 60.5232 -177.616 -62.1289 -176.8402 -54.9795 60.5076 -59.9998 61.861 177.3481 -179.9993 56.7847 -61.9037 -0.0053 -178.7349 90.0046 -150.9925 -33.2253 60.896 -60.188 -179.7636 -63.2312 175.6849 56.1092 -177.9625 60.9535 -58.6221 178.7972 -61.8064 59.3093 56.1594 175.5558 -63.3285 -59.4393 59.957 -178.9272 -178.8797 -59.2794 61.5612 59.0891 178.6894 -60.4699 -56.3471 63.2532 -175.9062 -32.3937 147.5627 88.606 -91.4376 -148.6604 31.296 -117.3192 63.9301 121.8867 -56.864 -0.6553 -179.406 179.9593 -0.0785 0.0035 179.9658 -179.96 0.0163 -0.0043 179.9721 -0.0049 -179.7431 -179.9681 0.2937 -163.2812 81.3347 -47.7017 16.6812 -98.7028 132.2607 0.0063 179.8321 -179.9706 -0.1448 55.8081 174.3151 -66.8297 -124.2154 -5.7084 113.1468 0.007 179.9928 179.7467 -0.2675 -0.0077 -179.9936 -179.8345 0.1797 89.8869 -149.6266 -30.5999 -90.1272 30.3593 149.3859 176.854 -62.3569 56.122 59.5389 -179.672 -61.1931 -58.9169 61.8721 -179.6489 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 294 330 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= 21321 NPrTT= 104774 LenC2= 19020 LenP2D= 57524. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 4.14D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00147 0.00265 0.00326 0.00456 0.00462 0.00582 0.00657 0.00816 0.00889 0.00953 0.00973 0.01066 0.01192 0.01323 0.01596 0.01637 0.01738 0.01832 0.02035 0.02153 0.02157 0.02162 0.02190 0.02237 0.02728 0.03351 0.03653 0.03767 0.04030 0.04138 0.04988 0.05037 0.05050 0.05205 0.05402 0.05463 0.05502 0.05525 0.05543 0.05562 0.05576 0.05683 0.05839 0.06494 0.06800 0.07042 0.07163 0.07173 0.07227 0.07287 0.07326 0.07458 0.07602 0.08278 0.08544 0.08662 0.08686 0.11533 0.12094 0.12195 0.12403 0.13833 0.15605 0.15679 0.15880 0.15948 0.15965 0.15993 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16008 0.16014 0.16018 0.16046 0.16081 0.16149 0.16205 0.16296 0.16978 0.19429 0.20409 0.20549 0.20659 0.21000 0.21222 0.21895 0.22437 0.22698 0.23460 0.23523 0.23680 0.24920 0.24958 0.25012 0.25166 0.25275 0.26880 0.27534 0.30074 0.30109 0.30365 0.30892 0.31559 0.32419 0.33041 0.33197 0.33520 0.33728 0.34080 0.34092 0.34122 0.34132 0.34162 0.34168 0.34180 0.34190 0.34192 0.34195 0.34204 0.34217 0.34219 0.34222 0.34238 0.34242 0.34248 0.34264 0.34270 0.34291 0.34319 0.34350 0.34368 0.34387 0.34431 0.34473 0.34659 0.35017 0.35069 0.35141 0.35662 0.37717 0.38455 0.41178 0.43496 0.44268 0.45618 0.46495 0.46877 0.49488 0.51142 0.65355 0.92823 RFO step: Lambda=-1.74505826D-08. 1 2 0.00105498 0.00000057 0.00000042 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 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2.09328 2.08723 2.08706 2.89293 2.08216 2.08705 2.09003 2.08404 2.08534 1.93272 1.78408 1.87616 1.96420 1.93136 1.96830 2.18035 2.03526 1.97165 1.89258 1.90453 1.92775 1.91404 1.84907 1.98105 1.90246 1.88009 1.92483 1.91551 1.85517 1.98100 1.89818 1.89600 1.92240 1.91699 1.84402 1.93734 1.93988 1.93389 1.91993 1.89109 1.83874 2.11374 2.07675 2.09268 1.94519 1.95188 1.93976 1.87770 1.87261 1.87284 1.94109 1.93490 1.94681 1.88526 1.87744 1.87546 1.94568 1.93853 1.94371 1.88502 1.87639 1.87127 2.07038 2.15091 2.06181 2.08275 2.13468 2.06574 2.15478 1.90212 2.22626 2.13770 2.06631 2.07917 2.12673 2.07387 2.08259 2.05608 2.11378 2.11322 1.92613 1.92305 1.96381 1.89932 1.90050 1.84859 1.95020 1.92650 1.95361 1.88468 1.87549 1.86991 1.93776 1.94714 1.94600 1.87157 1.87125 1.88658 1.93131 1.80735 1.89132 1.95815 1.94595 1.92403 1.91493 1.93482 1.93559 1.88827 1.89084 1.89820 -1.01228 -3.10828 1.09938 -3.03140 -0.88860 1.11790 -1.04670 1.09610 3.10260 1.17314 -2.96724 -0.96074 1.16285 -2.96762 -0.96166 -0.91104 1.24168 -3.03555 -3.11108 -0.95836 1.04760 0.95261 3.09898 -1.18520 3.06513 -1.07169 0.92731 -1.00047 1.14589 -3.13829 -2.71371 1.42660 -0.61165 0.09690 -3.05113 1.47414 -2.70755 -0.66442 1.04419 -1.05843 3.13207 -1.07890 3.10166 1.00898 -3.11045 1.07012 -1.02256 -3.09820 -1.00032 1.08898 1.04456 -3.14075 -1.05144 -0.99357 1.10431 -3.08958 -3.08188 -0.97876 1.10562 1.06832 -3.11175 -1.02737 -0.95571 1.14740 -3.05140 -0.82836 2.31868 1.32599 -1.81015 -2.95560 0.19145 -2.72134 0.41348 1.40897 -1.73939 -0.62568 2.50914 -3.13804 0.01874 -0.00195 -3.12836 3.13978 0.00548 0.00358 -3.13073 -0.00579 3.13679 3.12140 -0.01921 -2.92331 1.26194 -0.79665 0.23340 -1.86453 2.36006 0.00241 -3.13934 3.13700 -0.00474 1.01965 3.11720 -1.08485 -2.11472 -0.01718 2.06396 0.01150 -3.11462 -3.13108 0.02598 -0.00973 3.11640 3.13202 -0.02504 1.56670 -2.62995 -0.51867 -1.55892 0.52762 2.63890 3.05803 -1.14064 0.96985 1.04906 3.13357 -1.03913 -1.11878 0.96574 3.07622 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000005 0.006454 0.001055 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.161852e-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 1 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 16 16 17 17 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 2 5 6 7 8 15 22 15 10 24 25 11 26 27 12 28 29 9 15 30 13 14 31 32 33 34 35 36 37 38 39 16 19 17 20 18 40 18 41 21 42 43 44 45 46 47 48 49 50 23 51 52 53 54 55 1.7684 1.9187 1.9079 1.9223 1.4444 1.4001 1.4977 1.2495 1.5524 1.1069 1.1094 1.551 1.109 1.1078 1.551 1.1094 1.1103 1.5367 1.5519 1.1076 1.4301 1.4286 1.1065 1.1065 1.1058 1.106 1.1047 1.1062 1.1061 1.1057 1.1059 1.4171 1.5203 1.4157 1.5231 1.4138 1.0977 1.4141 1.0976 1.5191 1.1043 1.104 1.1026 1.1053 1.1033 1.1083 1.1077 1.1045 1.1044 1.5308 1.1018 1.1044 1.106 1.1028 1.1035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A99 A100 A101 2 2 2 5 5 6 1 15 1 1 1 10 10 24 1 1 1 11 11 26 1 1 1 12 12 28 2 2 2 9 9 15 8 8 13 5 5 5 31 31 32 6 6 6 34 34 35 7 7 7 37 37 38 9 9 16 9 9 17 3 3 4 13 13 18 14 14 18 16 16 17 13 13 13 42 42 43 14 14 14 45 45 46 18 18 18 48 48 49 3 3 3 23 23 51 22 22 22 53 53 54 1 1 1 1 1 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 5 6 7 6 7 7 8 22 10 24 25 24 25 25 11 26 27 26 27 27 12 28 29 28 29 29 9 15 30 15 30 30 13 14 14 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 16 19 19 17 20 20 4 8 8 18 40 40 18 41 41 17 21 21 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 23 51 52 51 52 52 53 54 55 54 55 55 110.75 102.2196 107.4864 112.5391 110.6493 112.7834 124.9259 116.6034 112.9621 108.4473 109.1185 110.4488 109.6653 105.9466 113.5028 109.0038 107.7229 110.2841 109.7498 106.2959 113.5034 108.77 108.626 110.1439 109.8332 105.6527 111.0018 111.1446 110.8011 110.0059 108.3509 105.355 121.1091 118.9886 119.9016 111.4473 111.8375 111.1397 107.5843 107.2945 107.305 111.2171 110.86 111.5461 108.0178 107.5689 107.4546 111.4789 111.0706 111.3656 108.003 107.5091 107.2165 118.6238 123.2388 118.132 119.3329 122.3074 118.3584 123.4618 108.9834 127.5535 122.4816 118.3912 119.1272 121.8523 118.8234 119.3243 117.8047 121.1099 121.0794 110.3582 110.1845 112.518 108.8198 108.8893 105.9195 111.7366 110.3809 111.9329 107.9852 107.4593 107.1374 111.0261 111.5632 111.4974 107.2341 107.2144 108.0925 110.6521 103.5476 108.3587 112.199 111.5017 110.2408 109.7175 110.8593 110.9018 108.1881 108.3375 108.7574 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 5 6 7 2 2 2 6 6 6 7 7 7 2 2 2 5 5 5 7 7 7 2 2 2 5 5 5 6 6 6 1 1 1 22 22 15 15 15 1 1 1 24 24 24 25 25 25 1 1 1 26 26 26 27 27 27 1 1 1 28 28 28 29 29 29 2 2 15 15 30 30 2 2 9 9 30 30 8 8 14 14 8 8 13 13 9 9 19 19 9 9 9 16 16 16 9 9 20 20 9 9 9 17 17 17 13 13 40 40 14 14 41 41 16 16 16 17 17 17 3 3 3 51 51 51 52 52 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 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 22 22 22 22 22 22 22 22 2 2 2 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 15 15 22 22 22 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 15 15 15 15 15 15 13 13 13 13 14 14 14 14 16 16 16 16 19 19 19 19 19 19 17 17 17 17 20 20 20 20 20 20 18 18 18 18 18 18 18 18 21 21 21 21 21 21 23 23 23 23 23 23 23 23 8 8 8 10 24 25 10 24 25 10 24 25 11 26 27 11 26 27 11 26 27 12 28 29 12 28 29 12 28 29 9 15 30 4 8 23 51 52 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 13 14 13 14 13 14 3 4 3 4 3 4 16 19 16 19 17 20 17 20 18 40 18 40 42 43 44 42 43 44 18 41 18 41 45 46 47 45 46 47 17 21 17 21 16 21 16 21 48 49 50 48 49 50 53 54 55 53 54 55 53 54 -58.0302 -178.1264 62.9495 -173.6044 -50.8308 64.1404 -59.8829 62.8908 177.8619 67.3071 -169.9193 -54.9481 66.5846 -170.0759 -55.1387 -52.255 71.0845 -173.9783 -178.3011 -54.9616 59.9756 54.6085 177.5935 -67.8713 175.6516 -61.3634 53.1718 -57.2933 65.6918 -179.773 -155.481 81.7405 -35.044 5.5518 -174.8149 84.4634 -155.129 -38.0696 59.8775 -60.5935 179.5041 -61.7744 177.7546 57.8523 -178.1741 61.3549 -58.5475 -177.5482 -57.3487 62.3583 59.8163 -179.9841 -60.2772 -56.9622 63.2374 -177.0557 -176.5571 -56.0575 63.3699 61.2166 -178.2838 -58.8564 -54.7475 65.7521 -174.8205 -47.4451 132.8674 75.989 -103.6985 -169.3233 10.9892 -155.9169 23.6972 80.7325 -99.6534 -35.8468 143.7674 -179.8033 1.0615 -0.1186 -179.2538 179.9017 0.323 0.2103 -179.3683 -0.3293 179.7254 178.8505 -1.0948 -167.4536 72.3469 -45.607 13.4072 -106.7923 135.2538 0.139 -179.87 179.7343 -0.2747 58.3946 178.5752 -62.185 -121.188 -1.0075 118.2324 0.6627 -178.4538 -179.3925 1.4911 -0.5629 178.5538 179.4461 -1.4371 89.7191 -150.7297 -29.7633 -89.3683 30.1828 151.1492 175.2285 -65.3388 55.5837 60.1292 179.5619 -59.5156 -64.0907 55.342 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 304.2869999999998 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-0.00018 0.00049 -0.00092 -0.00140 0.00620 0.00143 0.01155 0.00338 -0.00843 0.00562 -0.00269 0.00247 0.02498 -0.00960 -0.02049 0.01863 -0.00457 0.02650 0.02107 0.01063 -0.01254 -0.00704 0.03158 -0.00710 -0.00551 0.00739 -0.01078 0.02780 0.03644 0.00698 -0.03754 0.01945 0.10864 -0.00664 -0.05021 -0.01938 0.00127 0.05360 -0.00251 0.03440 -0.00325 -0.01511 -0.02150 0.03807 -0.12957 -0.02164 0.04194 0.00797 0.02253 0.01575 -0.00352 0.02156 0.01189 -0.00326 0.01218 -0.00960 0.00560 -0.00582 0.01199 0.03210 -0.02595 -0.01788 -0.08390 -0.07221 -0.05135 0.05721 -0.60260 0.01570 0.15258 0.25745 -0.21899 -0.01310 0.34910 -0.08456 -0.50743 0.24651 0.27288 -0.60294 0.17053 0.23335 0.03507 -0.29286 -0.00125 0.09525 -0.31386 -0.63088 -1.17715 0.58240 0.42684 0.00080 -0.41079 -0.10078 0.05847 0.02192 0.12565 0.15168 0.74566 -0.71160 -0.35167 -0.25802 -0.09197 0.55915 -0.17063 0.37309 0.04162 -0.12384 0.18449 0.20706 -0.17795 0.15708 0.11696 0.21869 0.14222 -0.25014 -0.15161 0.02912 -0.03774 0.09312 0.02551 -0.02273 -0.06863 0.12006 0.09253 -0.06959 -0.02444 -0.08545 -0.01671 0.08206 -0.03452 0.01820 0.07165 -0.22866 -0.03428 -0.17849 0.03804 0.12747 0.09397 0.19284 0.02023 -0.27549 -0.21809 -0.07049 -0.04836 -0.08534 0.10019 0.07744 0.01252 0.01187 -0.11322 -0.21680 -0.23781 -0.39928 0.09778 0.03208 -0.21245 0.00738 0.12041 0.20361 0.19045 -0.13224 0.09336 0.08045 0.04720 0.11172 0.01540 -0.12325 0.09617 -0.08860 0.02528 0.04155 -0.05000 -0.00721 0.01447 -0.13016 0.06620 0.12365 0.05181 -0.06343 -0.23640 0.08185 0.28001 -0.31945 -0.36720 0.55503 -0.90475 -0.20680 -0.57432 -0.00744 0.54220 0.07897 0.33566 -0.03198 -0.27315 0.16438 -0.05782 -0.69245 0.52737 -0.14729 -0.03572 -0.58520 0.98903 -0.52255 -0.37587 0.35224 -0.42489 0.65374 0.64448 0.59972 -0.20296 0.40341 -0.20132 0.43304 0.33077 -0.68014 -0.55527 0.24132 0.35192 -0.25309 -0.34040 0.05969 -0.12303 -0.08259 -0.45247 -0.19045 0.14122 -0.02947 0.37440 -0.31959 0.04830 0.00826 -0.07406 -0.08151 0.12186 0.04437 0.01765 0.03550 -0.02559 0.10434 -0.04235 0.12000 0.07965 -0.01845 0.01826 -0.00563 -0.01327 0.02583 0.00146 -0.12121 -0.02818 -0.01613 0.00538 -0.00430 -0.02501 -0.12783 0.00530 0.01646 0.01549 0.00922 -0.01301 -0.01673 0.00776 -0.00523 0.00149 0.00608 0.00568 0.00649 -0.00422 -0.00270 0.00466 1 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 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 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 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 1.3418 2.1374 1.3964 2.8843 -138.3862 -138.0519 -151.9700 2.2604 -1.4616 2.0128 4.4165 4.7508 -9.1673 2.2604 -1.4616 2.0128 -117.3859 69.8107 -1.2879 -15.7792 5.0985 -2.3194 -33.1568 5.5214 -15.5310 -14.8071 -6747.2108 -3025.7073 -1637.8825 94.1577 -22.9962 142.3350 -64.0204 -14.6579 3.9648 -1642.7736 -1410.2902 -809.4843 22.6578 -13.6645 34.6622 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.2869999999998 AuxInfo=1/0/N:23,10,11,12,21,19,20,22,5,6,7,16,17,18,13,14,9,8,15,4,3,2,1/E:(2,3,4)(6,7)(9,10,11)(12,13)(15,16)/CRV:12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.1/rA:55SiOOO1CCCCC3CCCC3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s1;s1;s2;s8;s5;s6;s7;s9;s9;s3s4s8;s13;s14;s16s17;s13;s14;s18;s3;s22;s5;s5;s6;s6;s7;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2929754 0.1620827 0.1381466 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= 292 292 292 292 293 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 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= 104774 LenC2= 18804 LenP2D= 56456. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 4.50D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 292 292 293 294 294 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1256.23366453404 -1256.33385837799 -0.100193843955 -1256.71321857213 -0.379360194139 -1254.91790675865 1.795311813478 -1256.74299023175 -1.825083473097 -1256.94095548688 -0.197965255129 -1256.94286175423 -0.001906267350 -1256.94401380039 -0.001152046165 -1256.94416445559 -0.000150655193 -1256.94417360922 -0.000009153638 -1256.94405636055 0.000117248677 -1256.94405614524 0.000000215309 -1256.94405694241 -0.000000797172 -1256.94405707213 -0.000000129721 -1256.94405715595 -0.000000083814 -1256.94405716013 -0.000000004180 -1256.94405716027 -0.000000000147 -1256.94405716033 -0.000000000056 -1256.94405716 18 1.252934251922e+03 -7.580026472369e+03 2.752026364441e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1060896793. IVT= 296500 IEndB= 296500 NGot= 4160749568 MDV= 3113761688 LenX= 3113761688 LenY= 3113670043 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= 45753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.27899083e-01 8.40933696e-01 5.49378616e-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 50 51 52 53 54 55 14 8 8 8 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 1 1 0.048813143 -0.007410209 0.003204013 -0.008572618 -0.016876437 0.002338080 0.004290179 -0.004149484 0.019031033 0.000432215 0.005261087 -0.037721300 0.005406782 0.003027650 -0.005773548 -0.008476929 -0.003194751 0.003019387 -0.001393399 0.005050048 0.002339549 -0.010919677 -0.003845499 0.014057456 0.017103698 0.006678642 0.002226660 0.009814590 -0.008044765 -0.000463417 0.000501547 -0.003547275 -0.005728771 -0.002349070 -0.002753412 0.004604648 0.006542516 -0.011994873 -0.016002269 -0.010768904 0.010918577 0.012636953 -0.019992131 -0.011009340 0.021358751 -0.001343732 -0.001097833 0.000547212 -0.002270157 0.000653078 0.001112224 -0.012481215 -0.001777991 -0.002750701 -0.009916411 -0.016943396 -0.026016892 -0.003700262 0.008093085 0.004683434 -0.008069857 0.000990231 -0.003517844 0.010826424 0.031148228 -0.009272074 -0.007320004 0.003353991 -0.001148391 -0.004607095 0.000208384 -0.006305030 -0.011028580 0.010499399 0.000050118 0.007415194 0.002675602 0.003637203 -0.000733442 -0.005377208 0.007035807 0.008079594 0.002549527 -0.002346325 -0.000770198 0.009507230 0.001759327 -0.001109990 0.010232234 0.005237091 0.006109422 -0.005346943 -0.000970346 0.003129477 0.001698667 0.006030408 0.003862512 0.004158545 -0.004264218 0.002647632 -0.006644729 -0.003459306 -0.006620229 -0.000143653 -0.001736532 0.001508276 0.003512689 -0.006212231 0.001057149 0.000340347 0.007829007 -0.006669013 -0.002114011 0.000935664 0.001474958 -0.006686688 -0.000001688 -0.000579143 -0.003505566 -0.004689246 -0.003753716 0.003522636 0.003105093 -0.008480908 -0.003878122 -0.005159443 0.007910411 0.000726628 0.002445262 0.006764500 0.001956981 0.005248819 0.007662767 0.004892217 0.001093709 -0.004889025 0.000923159 0.001936849 0.007122899 0.000335540 0.005917408 -0.005725868 -0.005894921 0.003487909 -0.004935694 0.003134686 0.003101885 -0.002089707 -0.004130820 -0.004547377 0.003857037 -0.000467967 0.006403921 -0.000583292 -0.006314287 -0.005239889 0.001617695 0.005939450 -0.003331848 -0.003113447 -0.002142951 -0.005578392 -0.000686905 0.003304591 0.005822197 0.048813143 0.008683787 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1256.99041027146 -1256.99041743416 -0.000007162702 -1256.99041712720 0.000000306963 -1256.99041749336 -0.000000366160 -1256.99041750251 -0.000000009156 -1256.99041750676 -0.000000004242 -1256.99041750688 -0.000000000121 -1256.99041750693 -0.000000000057 -1256.99041751 8 1.250928897594e+03 -7.434881516472e+03 2.680930615468e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1060896793. IVT= 296500 IEndB= 296500 NGot= 4160749568 MDV= 3113761688 LenX= 3113761688 LenY= 3113670043 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= 45753 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -65.455192 -18.803419 -18.760449 -18.739362 -10.023262 -9.964826 -9.956117 -9.906861 -9.903713 -9.903613 -9.902299 -9.892443 -9.888012 -9.886698 -9.885200 -9.884961 -9.884369 -9.882533 -9.880829 -9.877836 -9.876680 -9.876499 -9.863667 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1.060897 1.071400 1.077054 1.079276 1.083504 1.093061 1.096014 1.112282 1.113961 1.123717 1.124601 1.137329 1.143745 1.147733 1.158061 1.167552 1.173334 1.173701 1.188102 1.204767 1.212348 1.229858 1.244663 1.249500 1.264165 1.283820 1.285291 1.304490 1.316264 1.332047 1.340805 1.367466 1.386552 1.439208 1.509782 1.708667 1.780461 1.808846 5.057475 5.096912 5.144593 5.674643 22.328151 22.486183 22.496244 22.562033 22.571456 22.572493 22.582548 22.613442 22.632046 22.636023 22.650053 22.656645 22.664667 22.671670 22.674202 22.685634 22.730110 22.744477 22.836878 41.520396 41.580145 41.591461 143.039301 92.155471 29.115633 29.116508 29.118005 15.955779 15.957554 15.959631 15.955222 15.955905 15.955087 15.953759 15.956833 15.958083 15.953710 15.956048 15.955387 15.953619 15.958163 15.957395 15.958102 15.957210 15.957031 15.954967 13.058882 12.091599 12.096031 12.095960 2.482473 2.796211 2.550937 1.498654 1.563248 1.523769 1.499114 1.326967 1.342163 1.355309 1.621759 1.365367 1.571171 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2.660451 2.826766 2.781538 2.744264 2.845088 2.941168 2.915350 2.825977 2.995185 3.144862 5.136091 5.247777 5.383437 9.703617 9.727111 9.746616 22.209494 57.411805 57.402872 57.402542 57.411849 57.407237 57.411377 57.410095 57.381594 57.411242 57.394300 57.380929 57.388406 57.385239 57.382896 57.395109 57.392382 57.397316 57.396212 57.388409 105.847834 105.838279 105.843457 369.949314 1.250928897594D+03 PT11808.600S 2017-05-25T07:47:18.000+02:00 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 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 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|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 0.74955 1.22053 0.89694 1.08297 0.81505 0.22838 1.97029 1.97731 1.97714 0.01321 0.00869 0.00886 0.36508 0.47624 0.47362 0.01010 0.10874 0.11635 1.13218 0.85961 0.91095 0.98927 1.09608 1.09336 1.29819 0.35645 0.36886 0.51850 1.13232 0.85928 0.94540 0.89838 1.20837 1.04300 1.20175 0.40706 0.17149 0.36792 1.13247 0.85914 0.97224 0.85427 1.07229 1.25578 1.07229 0.36606 0.41861 0.19136 1.17410 0.81419 0.69536 0.79628 0.86976 0.94186 0.93985 0.06251 0.22577 0.26365 1.17414 0.81431 0.69936 0.77360 0.91389 0.94303 0.87767 0.23043 0.24272 0.11977 1.17413 0.81429 0.69782 0.77378 0.90823 0.89976 0.92897 0.22773 0.18225 0.18224 1.17428 0.81380 0.73447 0.66850 0.88161 0.78330 0.94643 0.06462 0.03238 0.16649 1.17424 0.81370 0.74740 0.40030 0.88502 0.87955 0.88305 -0.10155 0.08732 0.05620 1.17420 0.81430 0.72102 0.69156 0.86974 0.92515 0.92490 0.13359 0.23905 0.22247 1.17420 0.81432 0.72201 0.69144 0.93265 0.91489 0.87487 0.22315 0.20215 0.13917 1.17421 0.81435 0.72335 0.68033 0.92376 0.90503 0.89057 0.21806 0.18711 0.16478 1.17435 0.81370 0.75991 0.37704 0.93412 0.83781 0.83393 -0.09993 0.00491 -0.00881 1.17432 0.81379 0.75641 0.35630 0.93971 0.83818 0.83899 -0.13520 0.04098 0.05652 1.17454 0.81366 0.80569 0.24776 0.75016 0.84316 0.88301 0.17077 0.06286 0.04412 1.17432 0.81391 0.74834 0.55620 0.92521 0.85919 0.86447 0.17928 0.25878 0.26445 1.17431 0.81392 0.74704 0.55614 0.92730 0.86114 0.86197 0.22507 0.24496 0.25006 1.17437 0.81396 0.76056 0.34510 0.91410 0.84158 0.84661 -0.13902 -0.02415 -0.05039 1.17415 0.81414 0.72324 0.73923 0.92501 0.92237 0.90354 0.18431 0.23944 0.20546 1.17413 0.81421 0.72284 0.72993 0.94082 0.90912 0.90927 0.27108 0.19944 0.20089 1.17415 0.81428 0.72554 0.71432 0.89097 0.93239 0.93306 0.16221 0.23652 0.24165 1.17430 0.81417 0.74768 0.58960 0.92247 0.78183 0.92355 0.12902 0.04880 0.16513 1.17419 0.81434 0.72780 0.67473 0.89427 0.90672 0.93715 0.16341 0.17620 0.21859 0.51139 0.22596 0.52646 0.21509 0.51185 0.25922 0.51220 0.24866 0.51195 0.25260 0.51248 0.24828 0.52161 0.22219 0.51669 0.26311 0.51625 0.26564 0.51585 0.26257 0.51626 0.26624 0.51648 0.24013 0.51595 0.26677 0.51612 0.26411 0.51484 0.25970 0.51588 0.26421 0.52106 0.22954 0.52189 0.23424 0.51982 0.27136 0.51234 0.24595 0.51261 0.22943 0.51451 0.24174 0.51573 0.24946 0.51361 0.25197 0.51241 0.25286 0.51466 0.26404 0.51438 0.26127 0.51959 0.24892 0.51317 0.24309 0.51194 0.26601 0.51203 0.23473 0.51254 0.26221 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 Si O O O 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 H H 1.500968 -0.623453 -0.234985 -0.194525 -0.783329 -0.788900 -0.789215 -0.265878 0.174763 -0.715999 -0.688849 -0.681543 0.372963 0.320004 0.204257 -0.644120 -0.661905 0.517285 -0.830889 -0.871720 -0.825083 -0.296571 -0.687396 0.262651 0.258453 0.228927 0.239141 0.235449 0.239239 0.256192 0.220193 0.218111 0.221575 0.217498 0.243390 0.217285 0.219774 0.225459 0.219907 0.249397 0.243874 0.208812 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0.00198 -0.00827 -0.01820 0.02834 -0.03076 -0.00404 0.00969 0.02020 0.00352 0.01804 0.01484 0.01799 -0.00736 -0.01630 0.00662 0.00351 0.02328 0.00951 -0.00457 0.00701 0.01628 -0.10916 0.02472 0.06789 0.03134 -0.01160 0.00498 0.02636 0.07405 0.00770 -0.00245 -0.00413 -0.02044 0.00267 -0.03009 0.11667 -0.02970 0.03281 -0.01226 0.02619 -0.01189 -0.01695 0.00233 0.01961 -0.00174 0.00324 -0.00138 -0.01182 0.03451 -0.00833 -0.00515 -0.05096 0.10726 0.09089 0.02554 0.07153 -0.37148 -0.18645 0.14751 -0.50916 -0.02326 -0.38581 -0.32954 0.27852 0.05826 0.08926 0.08903 0.41079 0.26692 -0.20900 -0.40793 -0.16305 0.08063 0.32654 0.05808 0.04844 -0.22360 -0.20442 1.23061 0.29597 0.83831 -0.38053 0.08570 0.42220 0.01140 -0.22073 -0.02698 -0.18781 0.41042 0.68661 0.31121 -0.86455 0.02382 -0.31548 0.17387 0.02643 0.07468 -0.13156 0.16115 0.12672 -0.31341 0.29054 0.11057 -0.18271 0.11611 -0.03118 0.17058 -0.06010 -0.26255 0.13600 0.00328 -0.09498 -0.10540 -0.01728 -0.07520 0.07351 -0.07018 0.02217 0.13499 0.04790 0.02500 0.20737 0.08785 0.06896 -0.04512 0.02843 -0.04493 -0.08975 0.04024 -0.22735 0.07688 0.12414 -0.05910 -0.24402 -0.14413 -0.33730 0.07263 -0.21761 -0.01443 0.19029 -0.01775 -0.11581 -0.12372 0.05160 0.07082 0.17715 0.01100 -0.05998 0.04624 0.00872 -0.01229 -0.10277 0.07463 -0.05998 -0.05133 -0.11111 0.09299 0.00682 0.03877 0.06538 -0.00110 0.02458 -0.02553 0.02284 -0.17983 0.07076 0.01540 0.20173 -0.05505 -0.12497 0.06352 0.25980 -0.47975 1.01513 -0.40405 0.32612 0.17706 0.06779 -0.22887 0.10919 0.00019 0.59170 -0.11241 0.28696 -0.67918 0.07109 0.06940 -0.40383 -0.04701 0.82344 -0.88168 -0.13690 0.16489 -0.02091 -0.16054 -0.04118 0.64446 0.42056 -1.35336 0.13081 -0.66471 -0.01594 -0.12419 -0.20934 0.01660 -0.05945 -0.71615 0.02978 -0.34827 -0.10273 -0.03100 0.16765 0.08927 -0.44824 0.02516 -0.04381 -0.16314 0.08001 -0.07410 0.15732 -0.10092 -0.03522 -0.01955 -0.04115 0.10170 -0.10791 -0.06640 0.00399 0.04188 -0.06543 0.15772 0.00308 0.00356 0.00845 -0.01255 0.00942 -0.08107 0.08930 -0.01013 0.00262 -0.00789 0.00383 -0.12712 -0.02587 -0.00273 -0.00642 0.00585 -0.00105 0.00563 0.00473 0.00033 -0.00373 -0.00592 -0.00585 -0.00066 -0.00743 -0.00413 -0.00240 1 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 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 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 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 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 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|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 0.74958 1.22049 0.89754 1.08291 0.81948 0.28459 1.96824 1.97666 1.97556 0.01387 0.00912 0.00982 0.35285 0.46678 0.45282 0.04699 0.11927 0.12555 1.13226 0.85959 0.91496 0.98151 1.08586 1.08422 1.27561 0.39700 0.36819 0.51120 1.13241 0.85926 0.95021 0.90081 1.24921 0.97884 1.18369 0.46663 0.15407 0.39950 1.13253 0.85913 0.97429 0.86377 1.02387 1.29725 1.05679 0.35919 0.44276 0.23031 1.17420 0.81434 0.69608 0.79601 0.86053 0.91850 0.92203 0.09852 0.24064 0.23793 1.17421 0.81435 0.69928 0.78367 0.90827 0.93194 0.86083 0.22911 0.27265 0.10850 1.17422 0.81433 0.69783 0.78096 0.88287 0.88087 0.92939 0.19372 0.16790 0.24515 1.17436 0.81384 0.72665 0.73235 0.86806 0.77963 0.92479 0.07370 0.05797 0.10560 1.17435 0.81375 0.74568 0.47638 0.86406 0.84356 0.88427 -0.15324 0.13021 0.00059 1.17426 0.81436 0.72059 0.69976 0.85759 0.92003 0.91668 0.13496 0.23174 0.22221 1.17425 0.81437 0.72172 0.69842 0.92826 0.92026 0.84815 0.23222 0.21433 0.12148 1.17425 0.81438 0.72208 0.69372 0.89985 0.89082 0.90531 0.19231 0.17966 0.19738 1.17443 0.81379 0.75721 0.41405 0.91324 0.79486 0.85662 -0.08594 0.07118 -0.06269 1.17441 0.81386 0.75427 0.41576 0.91553 0.80154 0.85484 -0.10071 0.10185 -0.04049 1.17470 0.81375 0.80697 0.28187 0.72515 0.82896 0.86309 0.15905 0.05316 0.05991 1.17437 0.81395 0.74789 0.57332 0.91151 0.82543 0.88541 0.17879 0.26052 0.24346 1.17436 0.81396 0.74760 0.56813 0.91084 0.83038 0.88208 0.20090 0.24905 0.24749 1.17442 0.81401 0.75880 0.38099 0.89439 0.80351 0.87444 -0.12425 0.06767 -0.12856 1.17417 0.81422 0.72073 0.75377 0.93081 0.92511 0.88241 0.20191 0.24568 0.18764 1.17418 0.81424 0.72074 0.74709 0.92814 0.91070 0.89401 0.27052 0.21108 0.20409 1.17420 0.81431 0.72354 0.72910 0.87508 0.92452 0.93081 0.15965 0.23662 0.24954 1.17445 0.81419 0.75080 0.60637 0.94216 0.76536 0.86462 0.11813 0.10301 0.12618 1.17423 0.81440 0.72796 0.67512 0.87653 0.93051 0.91177 0.13661 0.22047 0.19320 0.50479 0.23349 0.50769 0.27198 0.50687 0.27199 0.50610 0.24974 0.50650 0.26114 0.50699 0.27274 0.51636 0.24407 0.51115 0.26886 0.51137 0.27418 0.51087 0.26386 0.51153 0.27350 0.50992 0.23966 0.51156 0.27546 0.51139 0.27327 0.50950 0.25115 0.51129 0.27119 0.51723 0.24899 0.51763 0.24896 0.51389 0.27992 0.50551 0.24197 0.50664 0.22589 0.50680 0.23396 0.51295 0.25642 0.50884 0.26340 0.50710 0.25892 0.51054 0.26764 0.51041 0.26585 0.51619 0.26383 0.51028 0.25547 0.50708 0.27775 0.50827 0.24096 0.50819 0.26069 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 Si O O O 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 H H 1.427867 -0.610403 -0.274639 -0.239884 -0.758775 -0.782826 -0.767237 -0.256960 0.220376 -0.692185 -0.673465 -0.669757 0.353242 0.309133 0.233409 -0.614652 -0.624791 0.484578 -0.836458 -0.874802 -0.817382 -0.265262 -0.660813 0.261717 0.220334 0.221141 0.244155 0.232358 0.220271 0.239571 0.219990 0.214455 0.225268 0.214971 0.250425 0.212981 0.215334 0.239349 0.217511 0.233785 0.233407 0.206192 0.252529 0.267468 0.259244 0.230633 0.227761 0.233987 0.221828 0.223739 0.219979 0.234252 0.215167 0.250765 0.231119 0.00000 1.78351655e-01 7.01556652e-01 5.75027640e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4533 1.7832 1.4616 2.3498 -137.6163 -137.6856 -149.2893 -0.7358 2.7943 -0.5348 3.9141 3.8448 -7.7589 -0.7358 2.7943 -0.5348 -138.6462 61.7150 0.2793 -33.0099 -13.7465 6.0271 -53.1913 7.4291 -26.7560 -7.8911 -6877.8999 -2934.5288 -2124.7797 446.9279 -0.5977 427.1388 144.8649 48.3944 256.8408 -1707.6733 -1515.2911 -850.4312 105.4202 15.3993 128.1676 0 -1256.9904175 7.258E-9 8.726E-6 2.9100418,2.8585155,-5.7685573,-0.5470206,2.0774886,-0.3975796 C01 [X(C19H32O3Si1)] 0.1783517 0.7015567 0.5750276 @ -0.000012558 -0.000008961 0.000001486 0.000009520 0.000037311 0.000003748 -0.000001042 0.000022966 -0.000037383 0.000006935 0.000001885 -0.000021071 0.000002615 0.000010209 -0.000001901 -0.000002247 0.000005692 -0.000011554 -0.000008430 -0.000000265 0.000013042 -0.000018680 -0.000039476 0.000002529 0.000013337 -0.000005365 0.000003879 -0.000004724 0.000002937 0.000005905 0.000006690 -0.000003248 0.000008876 0.000004207 0.000008013 -0.000001190 -0.000007038 0.000003913 0.000000449 -0.000001420 0.000001298 -0.000001419 0.000004949 0.000007744 0.000022202 -0.000001470 0.000003288 -0.000004465 0.000002629 -0.000000514 0.000001619 -0.000002366 -0.000002440 -0.000003578 -0.000001771 -0.000006212 -0.000006025 -0.000003624 -0.000008345 -0.000001195 0.000000771 0.000001170 -0.000003779 0.000009910 -0.000034536 0.000046819 -0.000013514 0.000003507 -0.000013985 -0.000000674 -0.000004039 0.000000916 -0.000005595 0.000000278 -0.000005465 0.000002547 0.000000319 0.000008930 0.000001561 -0.000001034 0.000001567 0.000003391 -0.000004809 -0.000004252 0.000005306 -0.000001018 0.000001578 0.000002048 0.000009209 0.000000508 0.000002809 -0.000000294 0.000002691 -0.000000955 0.000003483 0.000001507 0.000001955 -0.000000437 -0.000000208 -0.000000546 0.000000561 0.000001186 0.000000307 0.000000748 -0.000001164 0.000002078 -0.000000414 0.000002106 -0.000000661 -0.000000072 0.000001070 -0.000001365 -0.000000465 0.000000928 -0.000002987 -0.000000039 0.000000544 0.000001364 -0.000001226 -0.000000982 -0.000001875 -0.000001872 -0.000001414 0.000002590 -0.000001397 0.000002910 0.000005200 0.000002469 0.000003146 0.000001160 -0.000002167 -0.000001470 -0.000001223 0.000003716 0.000001045 -0.000000754 -0.000000069 -0.000000799 0.000002058 0.000003037 -0.000001799 -0.000000635 -0.000000639 0.000001442 -0.000001135 -0.000000399 -0.000003220 0.000001244 -0.000004552 -0.000001382 -0.000001313 0.000001389 -0.000005875 -0.000002254 0.000000577 -0.000006969 -0.000001973 0.000000684 -0.000000503 0.000005511 -0.000001339 0.000001247 0.000000139 -0.000000762 -0.000000828 304.2869999999998 AuxInfo=1/0/N:23,10,11,12,21,19,20,22,5,6,7,16,17,18,13,14,9,8,15,4,3,2,1/E:(2,3,4)(6,7)(9,10,11)(12,13)(15,16)/CRV:12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.1/rA:55SiOOO1CCCCC3CCCC3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s1;s1;s2;s8;s5;s6;s7;s9;s9;s3s4s8;s13;s14;s16s17;s13;s14;s18;s3;s22;s5;s5;s6;s6;s7;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000055435 EM64L-G09RevD.01 25-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 159 C1[X(C19H32O3Si)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 304.2869999999998 0 1 AuxInfo=1/0/N:23,10,11,12,21,19,20,22,5,6,7,16,17,18,13,14,9,8,15,4,3,2,1/E:(2,3,4)(6,7)(9,10,11)(12,13)(15,16)/CRV:12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.1/rA:55SiOOO1CCCCC3CCCC3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s1;s1;s2;s8;s5;s6;s7;s9;s9;s3s4s8;s13;s14;s16s17;s13;s14;s18;s3;s22;s5;s5;s6;s6;s7;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22719.inp" -scrdir="/scratch/" chk=000055435-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000055435 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 28 16 16 16 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 1 1 27.9769284 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 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 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 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 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| 0.000406 0.000076 0.075829 0.023314 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.246803e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2246.0316036991 302 692 302 92 92 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 55 55 55 1.00e+00 60 F C19H32O3Si 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 0 304.2869999999998 AuxInfo=1/0/N:23,10,11,12,21,19,20,22,5,6,7,16,17,18,13,14,9,8,15,4,3,2,1/E:(2,3,4)(6,7)(9,10,11)(12,13)(15,16)/CRV:12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.1/rA:55SiOOO1CCCCC3CCCC3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;;;s1;s1;s1;s2;s8;s5;s6;s7;s9;s9;s3s4s8;s13;s14;s16s17;s13;s14;s18;s3;s22;s5;s5;s6;s6;s7;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s16;s17;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2929754 0.1620827 0.1381466 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= 104774 LenC2= 18804 LenP2D= 56456. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 4.50D-04 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 293 293 294 294 294 MxSgAt= 55 MxSgA2= 55. 1 Closed 1 0 1 -1256.32705063195 -1256.38817910342 -0.061128471471 -1256.74514465007 -0.356965546645 -1255.09393397041 1.651210679656 -1256.81829737177 -1.724363401358 -1256.98585756171 -0.167560189942 -1256.98908359680 -0.003226035092 -1256.98972098802 -0.000637391215 -1256.98982940483 -0.000108416809 -1256.98983807426 -0.000008669432 -1256.99037896769 -0.000540893433 -1256.99038305013 -0.000004082444 -1256.99038079975 0.000002250382 -1256.99038369090 -0.000002891151 -1256.99038383056 -0.000000139659 -1256.99038383319 -0.000000002623 -1256.99038383373 -0.000000000548 -1256.99038383383 -0.000000000100 -1256.99038383378 0.000000000050 -1256.99038383 19 1.250929000291e+03 -7.434881422515e+03 2.680930434691e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 296404 IEndB= 296404 NGot= 402653184 MDV= 402464927 LenX= 402464927 LenY= 402373282 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= 402652328 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= 780000000 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= 1.93D-14 1.00D-09 XBig12= 3.44D+02 7.30D+00. AX will form 165 AO Fock derivatives at one time. 165 vectors produced by pass 1 Test12= 1.93D-14 1.00D-09 XBig12= 1.20D+02 2.99D+00. 165 vectors produced by pass 2 Test12= 1.93D-14 1.00D-09 XBig12= 2.14D-01 4.56D-02. 165 vectors produced by pass 3 Test12= 1.93D-14 1.00D-09 XBig12= 4.80D-05 4.60D-04. 77 vectors produced by pass 4 Test12= 1.93D-14 1.00D-09 XBig12= 4.97D-09 6.01D-06. 4 vectors produced by pass 5 Test12= 1.93D-14 1.00D-09 XBig12= 4.47D-13 7.38D-08. 2 vectors produced by pass 6 Test12= 1.93D-14 1.00D-09 XBig12= 9.52D-16 1.88D-09. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 743 with 168 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 240.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 277.732 21.611 216.451 -7.553 8.268 228.311 426.109 44.639 334.806 -28.290 22.933 433.866 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12160.900S 2017-05-25T08:38:52.000+02:00 -65.45520 -18.80343 -18.76045 -18.73939 -10.02327 -9.96483 -9.95612 -9.90686 -9.90371 -9.90360 -9.90231 -9.89243 -9.88802 -9.88670 -9.88520 -9.88496 -9.88436 -9.88253 -9.88081 -9.87784 -9.87667 -9.87651 -9.86367 -5.07443 -3.48750 -3.48354 -3.48349 -1.00440 -0.92908 -0.89895 -0.77323 -0.71446 -0.69845 -0.69527 -0.68479 -0.67071 -0.66677 -0.65255 -0.62192 -0.60143 -0.59683 -0.57134 -0.55887 -0.54354 -0.54039 -0.50861 -0.50720 -0.48893 -0.45796 -0.45523 -0.43882 -0.41688 -0.40951 -0.39967 -0.39725 -0.39234 -0.38885 -0.38257 -0.37682 -0.37095 -0.36995 -0.36721 -0.36058 -0.35912 -0.35677 -0.35024 -0.34657 -0.34605 -0.34192 -0.33505 -0.33356 -0.32849 -0.32420 -0.32165 -0.31691 -0.31059 -0.30771 -0.30342 -0.29778 -0.29528 -0.29194 -0.28761 -0.28270 -0.28088 -0.25584 -0.25497 -0.24988 -0.23382 -0.22477 -0.20770 -0.20059 -0.19531 -0.05192 -0.02262 -0.01759 0.03356 0.04786 0.05096 0.05774 0.06983 0.08504 0.09353 0.09710 0.10240 0.10398 0.10708 0.11109 0.11715 0.12384 0.12723 0.13520 0.13552 0.14129 0.14669 0.14780 0.14958 0.14993 0.15282 0.15894 0.16008 0.16261 0.16489 0.16662 0.16921 0.17329 0.17446 0.17675 0.17771 0.17981 0.18507 0.18681 0.19137 0.19432 0.19797 0.20035 0.20138 0.20279 0.20773 0.21855 0.22281 0.22700 0.23234 0.23633 0.23717 0.24643 0.24964 0.25546 0.25705 0.26154 0.26225 0.26600 0.27098 0.27981 0.28049 0.28478 0.28918 0.29353 0.29788 0.30350 0.31026 0.31745 0.31905 0.32541 0.32999 0.33599 0.33982 0.34693 0.34856 0.35680 0.36692 0.37527 0.38591 0.38995 0.39273 0.39613 0.40128 0.40318 0.41290 0.41594 0.41827 0.42961 0.43031 0.43488 0.43676 0.44687 0.46573 0.46880 0.47291 0.48185 0.48740 0.49696 0.50288 0.51230 0.52560 0.52978 0.55423 0.55755 0.56335 0.56967 0.58608 0.59336 0.60009 0.61503 0.62896 0.63082 0.64554 0.66071 0.67728 0.72747 0.73805 0.76554 0.77661 0.78493 0.79030 0.81949 0.84992 0.85095 0.86987 0.88499 0.89224 0.89894 0.90403 0.90758 0.92051 0.93336 0.93916 0.94906 0.95244 0.96569 0.97038 0.99320 0.99820 1.02101 1.02612 1.03173 1.04405 1.05117 1.06089 1.07143 1.07705 1.07927 1.08351 1.09307 1.09603 1.11228 1.11395 1.12373 1.12459 1.13733 1.14376 1.14773 1.15807 1.16756 1.17334 1.17371 1.18810 1.20477 1.21234 1.22986 1.24466 1.24951 1.26417 1.28384 1.28528 1.30450 1.31625 1.33208 1.34079 1.36748 1.38655 1.43919 1.50979 1.70865 1.78050 1.80882 5.05746 5.09689 5.14458 5.67463 22.32815 22.48618 22.49624 22.56203 22.57146 22.57250 22.58255 22.61345 22.63205 22.63602 22.65006 22.65665 22.66467 22.67167 22.67420 22.68563 22.73011 22.74448 22.83688 41.52039 41.58014 41.59143 143.03929 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 Si O O O 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 H H 1.428427 -0.610434 -0.274599 -0.239850 -0.758849 -0.783024 -0.767098 -0.256895 0.220228 -0.692218 -0.673470 -0.669868 0.353191 0.309341 0.233368 -0.614629 -0.624892 0.484550 -0.836583 -0.874805 -0.817399 -0.265382 -0.660666 0.261682 0.220364 0.221138 0.244146 0.232297 0.220210 0.239567 0.219999 0.214475 0.225273 0.214982 0.250381 0.212968 0.215351 0.239345 0.217515 0.233795 0.233420 0.206205 0.252544 0.267521 0.259235 0.230618 0.227728 0.233978 0.221822 0.223739 0.220013 0.234266 0.215134 0.250764 0.231079 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 Si O O O C C C C C C C C C C C C C C C C C C C 1.428427 -0.610434 -0.274599 -0.239850 -0.276803 -0.317740 -0.314591 -0.017328 0.220228 -0.032471 0.004861 0.002343 0.353191 0.309341 0.233368 -0.380834 -0.391472 0.484550 -0.110313 -0.157224 -0.137859 0.188897 0.036311 0.00000 3.00106734e-02 4.39048121e-01 8.12556135e-01 2.77732428e+02 2.16114652e+01 2.16450807e+02 -7.55327558e+00 8.26823876e+00 2.28311134e+02 -16.1753 -1.2634 -0.0010 -0.0007 0.0007 4.4724 5.2421 15.7889 22.1154 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 -13.2858 15.6350 21.7987 30.4722 36.8046 42.5055 49.6699 55.0189 66.9936 75.6371 81.7252 89.3192 96.9101 115.9602 120.8372 137.9915 151.7733 155.0254 164.5714 181.7863 189.1551 195.0006 202.0197 217.7664 221.6799 226.8239 230.6473 253.4469 269.2147 280.0041 291.0099 317.7880 326.2868 336.6675 365.8415 378.9823 400.6337 454.8470 476.8480 506.8043 526.6173 533.9655 553.0064 563.1215 573.0985 628.9552 649.3386 677.8150 683.7904 702.4170 734.0615 738.7153 757.1345 772.0945 801.9393 814.1175 831.8964 864.5006 889.9914 894.5663 939.2827 954.3482 960.1977 963.8723 981.8966 989.0921 995.3333 998.0956 1008.9982 1015.5954 1016.0894 1023.7461 1028.9127 1033.6855 1038.3864 1045.3973 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