Gaussian 09 GINC-KIMIK2024 CBGUSER 000139458 EM64L-G09RevD.01 11-Jul-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 260.53449999999987 0 1 AuxInfo=1/0/N:6,7,1;8,9,2;10,11,3;12,13,4;14,15,5/E:5*(1,2)/CRV:5*3.2/rA:45Si2Si2Si2Si2Si2CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3758.inp" -scrdir="/scratch/" chk=000139458.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 000139458 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 28 28 28 28 28 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 27.9769284 27.9769284 27.9769284 27.9769284 27.9769284 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 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 (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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 2 3 6 7 4 8 9 5 10 11 5 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 2.3255 2.3213 1.8423 1.8452 2.3293 1.8445 1.8476 2.3213 1.8453 1.8397 2.3257 1.8476 1.8442 1.8452 1.8421 1.0947 1.0948 1.0949 1.0949 1.0942 1.0947 1.0948 1.0948 1.0948 1.0948 1.0947 1.0947 1.0946 1.0948 1.0948 1.0948 1.0949 1.0948 1.0948 1.0947 1.0948 1.0948 1.0948 1.0948 1.0942 1.0949 1.0947 1.0948 1.0948 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 6 1 1 1 4 4 8 1 1 1 5 5 10 2 2 2 5 5 12 3 3 3 4 4 14 1 1 1 16 16 17 1 1 1 19 19 20 2 2 2 22 22 23 2 2 2 25 25 26 3 3 3 28 28 29 3 3 3 31 31 32 4 4 4 34 34 35 4 4 4 37 37 38 5 5 5 40 40 41 5 5 5 43 43 44 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 3 6 7 6 7 7 4 8 9 8 9 9 5 10 11 10 11 11 5 12 13 12 13 13 4 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 104.2742 110.21 109.3997 109.9205 109.6245 113.0457 106.4242 109.4695 108.9359 109.8357 108.991 112.9692 103.4127 109.3277 110.3805 109.3261 110.3892 113.5187 106.4068 108.9834 109.8606 108.9181 109.4672 112.9871 104.2297 109.6151 109.9633 109.3833 110.1891 113.087 111.247 111.9726 111.2543 107.4295 107.2747 107.4268 111.121 112.1595 111.2303 107.3788 107.2099 107.5004 111.2461 111.2413 111.8953 107.2745 107.4821 107.4721 111.1824 111.8837 111.2167 107.5052 107.258 107.5716 112.0972 111.1864 111.1817 107.454 107.451 107.2334 111.2938 111.2889 111.9941 107.2477 107.3882 107.3849 111.885 111.1839 111.2134 107.5092 107.568 107.2581 111.2448 111.2478 111.8988 107.2734 107.4684 107.4777 112.1615 111.1155 111.2268 107.3759 107.5047 107.2159 111.2476 111.2554 111.9815 107.271 107.4229 107.4257 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D129 D130 D131 D132 D133 D134 D135 3 3 3 6 6 6 7 7 7 2 2 2 6 6 6 7 7 7 2 2 2 3 3 3 7 7 7 2 2 2 3 3 3 6 6 6 1 1 1 8 8 8 9 9 9 1 1 1 4 4 4 9 9 9 1 1 1 4 4 4 8 8 8 1 1 1 10 10 10 11 11 11 1 1 1 5 5 5 11 11 11 1 1 1 5 5 5 10 10 10 2 2 2 12 12 12 13 13 13 2 2 2 5 5 5 13 13 13 2 2 2 5 5 5 12 12 12 3 3 3 4 4 4 15 15 15 3 3 3 4 4 4 14 14 14 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 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 4 8 9 4 8 9 4 8 9 5 10 11 5 10 11 5 10 11 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 5 12 13 5 12 13 5 12 13 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 4 14 15 4 14 15 4 14 15 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 3 14 15 3 14 15 3 14 15 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 23.0515 141.6992 -94.3231 140.9751 -100.3772 23.6005 -94.1426 24.5051 148.4828 -37.545 78.8261 -155.6232 -155.6673 -39.2962 86.2546 79.4935 -164.1354 -38.5846 -177.5894 -57.3625 62.8661 -63.2042 57.0227 177.2513 59.6417 179.8686 -59.9028 -65.0497 55.1529 175.5873 -178.8211 -58.6185 61.816 58.1687 178.3712 -61.1943 0.2077 -117.0961 118.6154 -118.1995 124.4967 0.2082 117.5456 0.2419 -124.0467 61.4053 -179.0596 -58.8352 177.9141 -62.5509 57.6735 -60.1733 59.3618 179.5862 -63.0622 57.1559 177.4823 -178.7968 -58.5787 61.7478 58.8169 179.035 -60.6385 37.6683 -79.3233 155.7623 -78.7039 164.3045 39.3901 155.7404 38.7488 -86.1656 -56.2398 -176.5414 64.0548 56.311 -63.9906 176.6055 -179.9593 59.7391 -59.6648 -63.3586 177.0766 56.8628 -177.0666 63.3685 -56.8452 59.7851 -59.7798 -179.9935 -23.3843 93.7678 -141.3232 93.9628 -148.8851 -23.9761 -142.0505 -24.8984 100.0106 58.5382 178.7634 -61.7823 -57.1617 63.0635 -177.4822 -179.0371 -58.8119 60.6424 62.5485 -177.9144 -57.676 179.0492 -61.4138 58.8247 -59.3846 60.1524 -179.6091 58.6139 178.8103 -61.8251 -55.0905 65.106 -175.5295 -178.2985 -58.1021 61.2624 63.2473 -177.2116 -56.9776 177.5912 -62.8677 57.3663 -59.6473 59.8938 -179.8723 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 270 270 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 45 45 45 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= 14535 NPrTT= 65380 LenC2= 13365 LenP2D= 37762. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 2.28D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00095 0.00148 0.00404 0.00731 0.01263 0.01449 0.01469 0.01488 0.01495 0.01523 0.01552 0.01690 0.01897 0.02569 0.03271 0.04214 0.04488 0.04879 0.04990 0.05126 0.05237 0.05323 0.05378 0.05656 0.06043 0.06174 0.06180 0.06201 0.06258 0.06276 0.06286 0.06298 0.06303 0.06306 0.06308 0.06313 0.06322 0.06330 0.06338 0.06340 0.06348 0.06365 0.06378 0.06484 0.07079 0.07340 0.07947 0.10018 0.10376 0.11052 0.11546 0.12113 0.13276 0.13646 0.13844 0.14054 0.14188 0.14300 0.15119 0.15399 0.15480 0.15657 0.15776 0.15841 0.15901 0.15942 0.15978 0.15986 0.15989 0.15995 0.15999 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16007 0.16008 0.16014 0.16017 0.16041 0.16065 0.16102 0.16125 0.16218 0.16618 0.16848 0.21498 0.22674 0.22733 0.22864 0.22885 0.22910 0.22983 0.23053 0.23180 0.23649 0.33975 0.34129 0.34200 0.34241 0.34254 0.34254 0.34257 0.34258 0.34260 0.34261 0.34262 0.34264 0.34265 0.34266 0.34267 0.34268 0.34269 0.34270 0.34271 0.34274 0.34278 0.34286 0.34307 0.34311 0.34339 0.34440 0.34607 0.34715 0.34919 0.36781 RFO step: Lambda=-8.98108624D-08. 1 2 3 0.00167997 0.00000117 0.00000000 0.00000112 0.00000068 0.00000068 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 4.57912 4.55629 3.64822 3.64968 4.57447 3.64927 3.64826 4.55246 3.64653 3.64613 4.55799 3.64893 3.64811 3.64717 3.64586 2.08999 2.08811 2.09051 2.08980 2.08883 2.09038 2.09031 2.08983 2.08840 2.09014 2.08818 2.09000 2.08893 2.09017 2.08995 2.09037 2.08988 2.08818 2.08849 2.09042 2.08998 2.09038 2.09012 2.08802 2.08923 2.09029 2.08997 2.08991 2.09042 2.08792 1.83357 1.94191 1.91312 1.97084 1.89762 1.90508 1.85340 1.92131 1.92153 1.92773 1.93112 1.90832 1.78263 1.91575 1.95839 1.90768 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1.88615 1.88746 1.88626 0.23435 2.32152 -1.85648 2.37287 -1.82315 0.28204 -1.80149 0.28568 2.39087 -0.61938 1.40344 -2.74490 -2.73951 -0.71669 1.41816 1.42632 -2.83405 -0.69920 -3.11855 -1.01909 1.07292 -1.06127 1.03820 3.13021 1.05179 -3.13193 -1.03992 -1.03577 1.06409 -3.12924 -3.03070 -0.93084 1.15902 1.09548 -3.08785 -0.99799 0.24230 -1.81400 2.35835 -1.84016 2.38673 0.27589 2.32723 0.27093 -1.83991 1.21946 -2.96871 -0.87208 -3.02243 -0.92741 1.16922 -0.89357 1.20145 -2.98511 -0.95877 1.13354 -3.05405 -3.00219 -0.90988 1.18571 1.15375 -3.03712 -0.94153 0.77028 -1.24830 2.89111 -1.25798 3.00662 0.86285 2.88182 0.86324 -1.28053 -0.99431 -3.08831 1.09913 0.94774 -1.14626 3.04118 3.12852 1.03453 -1.06122 -1.14475 3.04504 0.94698 3.12921 1.03581 -1.06225 0.99004 -1.10336 3.08177 -0.62703 1.39969 -2.76182 1.43366 -2.82281 -0.70113 -2.73471 -0.70798 1.41370 0.98633 3.08095 -1.11162 -1.01478 1.07985 -3.11272 3.12158 -1.06698 1.02363 1.06533 -3.12504 -1.02859 3.10431 -1.08606 1.01039 -1.05672 1.03610 3.13255 1.00957 3.09935 -1.08851 -0.93831 1.15147 -3.03639 -3.08933 -0.99956 1.09577 1.06421 -3.12687 -1.03433 3.08783 -1.10325 0.98929 -1.07985 1.01226 3.10480 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000008 0.007381 0.001680 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.183974e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 2 3 6 7 4 8 9 5 10 11 5 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 2.4232 2.4111 1.9306 1.9313 2.4207 1.9311 1.9306 2.4091 1.9297 1.9295 2.412 1.9309 1.9305 1.93 1.9293 1.106 1.105 1.1063 1.1059 1.1054 1.1062 1.1061 1.1059 1.1051 1.1061 1.105 1.106 1.1054 1.1061 1.106 1.1062 1.1059 1.105 1.1052 1.1062 1.106 1.1062 1.106 1.1049 1.1056 1.1061 1.106 1.1059 1.1062 1.1049 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 6 1 1 1 4 4 8 1 1 1 5 5 10 2 2 2 5 5 12 3 3 3 4 4 14 1 1 1 16 16 17 1 1 1 19 19 20 2 2 2 22 22 23 2 2 2 25 25 26 3 3 3 28 28 29 3 3 3 31 31 32 4 4 4 34 34 35 4 4 4 37 37 38 5 5 5 40 40 41 5 5 5 43 43 44 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 3 6 7 6 7 7 4 8 9 8 9 9 5 10 11 10 11 11 5 12 13 12 13 13 4 14 15 14 15 15 16 17 18 17 18 18 19 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 105.0556 111.2632 109.6138 112.9207 108.7257 109.1529 106.1921 110.0832 110.0957 110.451 110.6451 109.3388 102.1372 109.7643 112.2075 109.302 113.4196 109.7555 104.6594 110.0708 111.306 109.7282 112.0282 108.9858 102.6575 109.5841 113.5336 108.8803 112.3575 109.5746 110.86 111.0586 110.5358 108.1818 108.0914 108.0 110.9687 111.2362 110.3765 108.052 108.195 107.8928 110.5856 110.8173 111.0548 108.2355 107.9679 108.0672 110.6343 111.0005 110.8291 108.0044 108.2136 108.0463 110.9109 110.9124 110.8164 107.9737 108.0014 108.1045 110.6897 111.0191 110.8014 108.008 108.0405 108.1667 111.6087 110.4196 110.6159 107.8978 107.9419 108.2351 110.7665 110.8172 110.9476 108.0528 108.0237 108.1168 110.9076 110.6211 111.047 107.9271 108.0908 108.1282 110.9342 110.5519 110.9547 108.069 108.1455 108.0731 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D128 D129 D130 D131 D132 D133 D134 3 3 3 6 6 6 7 7 7 2 2 2 6 6 6 7 7 7 2 2 2 3 3 3 7 7 7 2 2 2 3 3 3 6 6 6 1 1 1 8 8 8 9 9 9 1 1 1 4 4 4 9 9 9 1 1 1 4 4 4 8 8 8 1 1 1 10 10 10 11 11 11 1 1 1 5 5 5 11 11 11 1 1 1 5 5 5 10 10 10 2 2 2 12 12 12 13 13 13 2 2 2 5 5 5 13 13 13 2 2 2 5 5 5 12 12 12 3 3 3 4 4 4 15 15 15 3 3 3 4 4 4 14 14 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 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 5 5 5 5 5 5 5 5 5 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 4 8 9 4 8 9 4 8 9 5 10 11 5 10 11 5 10 11 16 17 18 16 17 18 16 17 18 19 20 21 19 20 21 19 20 21 5 12 13 5 12 13 5 12 13 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 4 14 15 4 14 15 4 14 15 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 3 14 15 3 14 15 3 14 15 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 13.4254 133.0003 -106.3881 135.9349 -104.4902 16.1213 -103.2402 16.3347 136.9462 -35.5196 80.3639 -157.3172 -156.9511 -41.0676 81.2513 81.7528 -162.3637 -40.0448 -178.6096 -58.3087 61.5483 -60.7587 59.5422 179.3992 60.2952 -179.404 -59.547 -59.2972 61.0315 -179.2354 -173.6257 -53.297 66.4361 62.7975 -176.8739 -57.1407 13.9154 -103.9278 135.1232 -105.419 136.7378 15.7888 133.3704 15.5272 -105.4218 69.8216 -170.151 -50.0255 -173.2275 -53.2001 66.9254 -51.2443 68.7831 -171.0914 -54.9106 64.9787 -174.9503 -171.9859 -52.0965 67.9744 66.1477 -173.963 -53.892 44.1815 -71.4076 165.7174 -72.0375 172.3733 49.4984 165.1431 49.554 -73.321 -56.9281 -176.9036 63.0188 54.3297 -65.6458 174.2766 179.3072 59.3316 -60.7459 -65.6752 174.3821 54.1656 179.2174 59.2747 -60.9418 56.6487 -63.294 176.4895 -35.9782 80.118 -158.3129 82.0986 -161.8052 -40.2361 -156.7079 -40.6117 80.9574 56.6155 176.6273 -63.5845 -58.0462 61.9656 -178.2462 178.946 -61.0422 58.746 61.1041 -178.979 -58.8621 177.9007 -62.1824 57.9345 -60.4786 59.4383 179.5552 57.9012 177.6244 -62.3089 -53.6586 66.0646 -173.8688 -176.9076 -57.1845 62.8822 61.0522 -179.0747 -59.1833 177.0001 -63.1269 56.7646 -61.828 58.045 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 260.53449999999987 AuxInfo=1/0/N:6,7,1;8,9,2;10,11,3;12,13,4;14,15,5/E:5*(1,2)/CRV:5*3.2/rA:45Si2Si2Si2Si2Si2CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.325537 0.000000 2.321328 3.668615 0.000000 3.727878 2.329318 3.667639 0.000000 3.643771 3.727583 2.321336 2.325697 0.000000 1.842342 3.429660 3.420097 5.204976 5.233448 0.000000 1.845165 3.415160 3.416180 4.639114 4.335315 3.075771 0.000000 3.416103 1.844512 5.154080 3.426911 4.969261 4.459814 3.629121 0.000000 3.407368 1.847559 4.576002 3.411762 4.950156 3.631861 4.877078 3.078219 0.000000 3.410180 4.344979 1.845335 4.341946 3.410155 3.746499 4.948768 6.106797 4.513573 0.000000 3.427451 5.256668 1.839681 5.256688 3.427635 4.297673 3.759983 6.473609 6.298462 3.082060 0.000000 4.944788 3.411607 4.569296 1.847564 3.407139 6.032527 6.221510 4.705636 3.531560 4.502402 6.292974 0.000000 4.974634 3.427193 5.155898 1.844212 3.415963 6.593944 5.326440 3.581748 4.701751 6.104705 6.477661 3.078290 0.000000 4.332497 4.633052 3.416025 3.414992 1.845207 6.102891 4.220364 5.311900 6.220286 4.949145 3.761413 4.878997 3.631029 0.000000 5.234251 5.207081 3.420788 3.429178 1.842093 6.586422 6.105168 6.590681 6.043011 3.748372 4.297529 3.632990 4.454863 3.076333 0.000000 2.460589 4.416991 3.602380 6.019036 5.676558 1.094746 3.307959 5.398280 4.703683 3.941371 4.014379 6.886120 7.408062 6.422863 6.964641 0.000000 2.470234 3.569131 3.555390 5.211821 5.357069 1.094763 4.025856 4.867495 3.269064 3.330457 4.661420 5.702031 6.773527 6.509508 6.485172 1.764921 0.000000 2.460808 3.609758 4.408540 5.689574 6.026627 1.094916 3.310198 4.244585 3.696182 4.788783 5.269908 6.554000 6.911726 6.782265 7.477505 1.763292 1.765028 0.000000 2.461596 3.610754 4.405194 5.179431 5.252811 3.295118 1.094915 3.352557 4.967213 5.803321 4.821106 6.750134 5.699298 5.110693 7.054966 3.606289 4.300556 3.156638 0.000000 2.474846 3.532842 3.567417 4.275683 3.893285 4.026214 1.094171 3.583895 5.231198 5.275250 3.881937 6.011783 4.669923 3.412002 5.703395 4.316063 4.880535 4.306034 1.764007 0.000000 2.462918 4.404590 3.583597 5.509780 4.813976 3.320601 1.094722 4.716870 5.751715 5.119289 3.394176 7.046730 6.257082 4.583363 6.476201 3.181751 4.319415 3.646364 1.762537 1.765226 0.000000 3.578447 2.462567 5.631885 4.416033 5.813732 4.230228 3.673826 1.094768 3.314044 6.528052 6.851405 5.601439 4.675826 6.146088 7.473210 5.143538 4.713873 3.758882 3.115163 3.876804 4.691862 0.000000 4.406855 2.462512 5.969973 3.601555 5.495511 5.395495 4.704332 1.094781 3.307558 6.791280 7.390496 4.631084 3.436745 5.879664 6.971814 6.384332 5.672472 5.152793 4.422738 4.567655 5.796055 1.763198 0.000000 3.564002 2.471213 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4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 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 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|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 0.74954 1.22053 0.89650 1.08391 0.73842 0.63489 1.97633 1.97685 1.97620 0.00887 0.00766 0.00922 0.46246 0.48929 0.45530 0.25094 0.38563 0.12858 0.74954 1.22053 0.89647 1.08393 0.74231 0.63027 1.97672 1.97650 1.97625 0.00789 0.00842 0.00928 0.48358 0.47229 0.45388 0.35219 0.30344 0.11932 0.74954 1.22053 0.89650 1.08395 0.73644 0.63780 1.97683 1.97634 1.97618 0.00767 0.00901 0.00919 0.48973 0.45892 0.45572 0.40042 0.22536 0.13964 0.74954 1.22053 0.89647 1.08393 0.74228 0.63023 1.97670 1.97652 1.97625 0.00792 0.00840 0.00928 0.48299 0.47279 0.45392 0.34898 0.30646 0.11930 0.74954 1.22053 0.89650 1.08391 0.73834 0.63492 1.97634 1.97685 1.97620 0.00885 0.00768 0.00921 0.46273 0.48892 0.45533 0.25268 0.38354 0.12873 1.17412 0.81439 0.70600 0.82163 0.93728 0.91294 0.92820 0.23672 0.22562 0.24646 1.17412 0.81437 0.70509 0.82780 0.91199 0.91460 0.95110 0.22593 0.22553 0.25976 1.17412 0.81439 0.70708 0.81668 0.91570 0.92531 0.93611 0.22319 0.22851 0.24942 1.17413 0.81438 0.70680 0.81785 0.91698 0.91382 0.94499 0.22242 0.22591 0.25442 1.17412 0.81437 0.70479 0.82707 0.91423 0.91058 0.95247 0.22939 0.22578 0.25988 1.17412 0.81439 0.70556 0.82297 0.91098 0.94421 0.92436 0.22640 0.24054 0.24456 1.17413 0.81438 0.70676 0.81806 0.91702 0.91363 0.94512 0.22252 0.22582 0.25456 1.17412 0.81439 0.70707 0.81678 0.91606 0.92518 0.93600 0.22336 0.22848 0.24935 1.17412 0.81437 0.70506 0.82786 0.91198 0.91458 0.95114 0.22589 0.22568 0.25982 1.17412 0.81439 0.70599 0.82171 0.93719 0.91327 0.92811 0.23672 0.22573 0.24644 0.50745 0.25041 0.50719 0.24386 0.50737 0.25244 0.50739 0.24585 0.50798 0.25363 0.50739 0.24426 0.50747 0.25120 0.50738 0.25219 0.50719 0.25196 0.50746 0.24632 0.50726 0.25712 0.50763 0.25080 0.50724 0.25523 0.50734 0.24396 0.50731 0.24402 0.50737 0.25096 0.50734 0.25100 0.50687 0.24290 0.50725 0.25714 0.50749 0.24616 0.50759 0.25081 0.50737 0.25224 0.50746 0.25118 0.50718 0.25180 0.50795 0.25364 0.50740 0.24576 0.50740 0.24425 0.50744 0.25039 0.50740 0.25235 0.50718 0.24374 0.0011 0.0271 0.0136 0.0303 -133.8606 -133.8066 -136.3511 -0.0001 0.0006 -0.0312 0.8122 0.8662 -1.6783 -0.0001 0.0006 -0.0312 0.0148 -1.8160 0.2233 -0.0033 -0.7964 4.7176 0.0032 2.6395 -4.8593 0.1128 -2923.6841 -2909.0721 -1529.4622 -0.0175 -0.1723 0.0446 11.0067 0.1843 -7.6025 -970.9281 -764.6018 -762.1299 0.5578 -0.1228 -0.0070 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.53449999999987 AuxInfo=1/0/N:6,7,1;8,9,2;10,11,3;12,13,4;14,15,5/E:5*(1,2)/CRV:5*3.2/rA:45Si2Si2Si2Si2Si2CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.423165 0.000000 2.411086 3.836704 0.000000 3.873368 2.420706 3.764000 0.000000 3.749582 3.825274 2.409057 2.411987 0.000000 1.930553 3.604412 3.628499 5.392474 5.466332 0.000000 1.931329 3.569826 3.540233 4.968646 4.491270 3.147008 0.000000 3.579747 1.931113 5.315428 3.585488 4.969659 4.743006 3.770082 0.000000 3.579601 1.930577 4.987488 3.589204 5.317532 3.820361 5.036460 3.150477 0.000000 3.561385 4.581403 1.929659 4.358347 3.549695 4.018502 5.152041 6.392341 5.047436 0.000000 3.612855 5.530920 1.929450 5.518217 3.636105 4.531641 3.959085 6.733659 6.766643 3.156466 0.000000 4.986677 3.577222 4.533654 1.930932 3.562367 6.059197 6.480607 5.046407 3.795686 4.270706 6.378151 0.000000 5.385661 3.603136 5.466161 1.930494 3.610723 7.004809 6.025024 3.829106 4.763211 6.246404 7.029070 3.143370 0.000000 4.338653 4.546163 3.556033 3.543345 1.929998 6.234235 4.215033 4.991797 6.366686 5.179956 4.108316 5.152546 3.964536 0.000000 5.509579 5.528107 3.638322 3.616642 1.929306 7.044004 6.334064 6.754227 6.754892 4.102742 4.476488 3.994757 4.512069 3.153116 0.000000 2.543777 4.592816 3.795675 6.210230 5.907093 1.105974 3.358252 5.669722 4.915856 4.195579 4.223056 6.889807 7.855710 6.584141 7.395962 0.000000 2.545790 3.741253 3.787361 5.352764 5.617469 1.104981 4.113790 5.159300 3.502123 3.635967 4.905771 5.659980 7.077212 6.683951 7.022939 1.790760 0.000000 2.539526 3.763897 4.606281 5.879990 6.231594 1.106251 3.346904 4.532081 3.792175 5.073719 5.501177 6.622389 7.321213 6.838677 7.912196 1.790764 1.788925 0.000000 2.545903 3.705683 4.536995 5.457886 5.363840 3.381538 1.105875 3.449623 5.013027 6.025933 5.046568 6.989078 6.336968 5.013983 7.258766 3.696943 4.390223 3.208114 0.000000 2.549190 3.726300 3.620664 4.677221 4.005792 4.114791 1.105361 3.732788 5.453145 5.425111 3.988506 6.371847 5.494388 3.333983 5.831971 4.362576 4.991217 4.375323 1.789517 0.000000 2.537992 4.562351 3.734660 5.859209 5.040635 3.324277 1.106180 4.866850 5.908420 5.318295 3.626302 7.282445 7.004723 4.730527 6.752781 3.159170 4.347231 3.607541 1.791801 1.787957 0.000000 3.815976 2.540644 5.882828 4.572079 5.885879 4.584064 3.871656 1.106144 3.284322 6.902914 7.209348 5.889090 4.910731 5.899727 7.715805 5.501384 5.060593 4.122755 3.272420 4.069654 4.896979 0.000000 4.565662 2.543646 6.091888 3.667781 5.403982 5.717395 4.838467 1.105893 3.435992 7.054540 7.605106 4.996277 3.435696 5.442374 7.038933 6.689388 6.014807 5.502012 4.529835 4.693369 5.941411 1.792243 0.000000 3.635132 2.546357 5.221093 3.801112 4.729196 5.050667 3.328330 1.105131 4.110971 6.576628 6.416893 5.518637 3.882037 4.347836 6.554493 5.838617 5.629606 4.914701 3.047425 3.031754 4.412288 1.788595 1.789518 0.000000 3.671888 2.540760 5.435569 4.573814 6.097003 3.442549 4.989705 3.409830 1.106052 5.525297 7.064473 4.872996 5.724297 7.024154 7.632666 4.530669 3.176478 3.141223 4.796121 5.585280 5.785166 3.177410 3.839808 4.372635 0.000000 3.773226 2.545046 4.739756 3.665685 5.236383 3.842627 5.490368 4.113493 1.105019 4.397126 6.560634 3.390373 5.098799 6.566861 6.460321 4.866460 3.244835 4.045300 5.639960 5.934648 6.254706 4.332240 4.408044 4.987185 1.788844 0.000000 4.571265 2.543382 5.896216 3.813011 5.876020 4.906803 5.890091 3.309101 1.105983 5.938186 7.722653 3.864389 4.603300 6.872378 7.215795 6.007423 4.588168 4.792044 5.784724 6.197407 6.831613 3.474444 3.231585 4.359559 1.791994 1.789263 0.000000 3.676174 4.109476 2.543263 3.818623 3.638022 4.110664 5.458934 6.013032 4.296687 1.105417 4.119761 3.397444 5.726187 5.418928 4.211468 4.539143 3.546523 5.057570 6.214357 5.734824 5.813123 6.543620 6.556027 6.354702 4.884587 3.529461 5.097772 0.000000 4.555904 5.493371 2.543745 4.859579 3.746824 5.094264 6.010556 7.284627 6.002600 1.106070 3.363229 4.596567 6.655297 5.414359 3.760405 5.180965 4.714079 6.163121 6.950934 6.162690 6.115540 7.874709 7.888277 7.408979 6.556392 5.302985 6.820736 1.788832 0.000000 3.733075 5.068517 2.542348 5.262648 4.543523 3.656181 5.313635 6.858119 5.315033 1.105954 3.373597 5.155270 7.177728 6.038261 5.174732 3.642136 3.180575 4.730743 6.130530 5.777327 5.328378 7.214924 7.602114 7.086987 5.593409 4.631610 6.286832 1.789052 1.790750 0.000000 3.820179 5.981733 2.540578 6.281010 4.612616 4.255376 4.202870 7.222901 7.013021 3.337427 1.106176 7.021039 7.893558 5.150342 5.459091 3.708835 4.616561 5.233621 5.213086 4.484307 3.669640 7.558653 8.160635 6.981033 7.166421 6.759437 8.038932 4.359767 3.621328 3.180262 0.000000 4.595225 6.306127 2.544902 5.913363 3.795092 5.533669 4.992421 7.567366 7.527795 3.398434 1.105914 6.617040 7.370350 4.328995 4.138586 5.230569 5.791399 6.540107 6.092014 4.893902 4.683145 8.130678 8.365908 7.235064 7.921125 7.232549 8.439291 4.403579 3.234284 3.722537 1.789710 0.000000 3.715294 5.645178 2.541292 5.731782 3.806565 4.826071 3.505142 6.556001 7.086929 4.117708 1.105016 6.872502 7.036574 3.732832 4.830167 4.515119 5.403436 5.661797 4.585333 3.364468 3.080628 7.016544 7.453160 6.074979 7.347256 7.045034 8.013163 4.987948 4.389187 4.370959 1.789352 1.790569 0.000000 4.691091 3.700660 4.088960 2.553764 3.698262 5.511728 6.379078 5.429828 3.687317 3.431792 5.930256 1.105183 4.115335 5.479789 4.106212 6.277618 4.976477 6.170123 6.946446 6.420147 7.072741 6.156630 5.557419 5.937868 4.668135 3.009127 3.981120 2.452690 3.779978 4.236583 6.446870 6.168398 6.567072 0.000000 5.844124 4.567053 5.025656 2.538237 3.717602 7.005997 7.251723 5.932015 4.899561 4.712343 6.737089 1.106200 3.353684 5.296822 3.613757 7.768443 6.613680 7.633969 7.835765 7.030733 8.013694 6.844162 5.816134 6.294555 5.979084 4.472535 4.915551 3.933343 4.789692 5.682249 7.460131 6.804421 7.245295 1.787887 0.000000 5.524265 3.751857 5.442584 2.540776 4.555199 6.436732 7.025019 5.042214 3.544007 5.129281 7.334697 1.105972 3.337088 6.007075 5.066142 7.362095 5.979180 6.854589 7.389038 6.973570 7.897377 5.807469 4.814195 5.679638 4.632016 3.201549 3.319209 4.160151 5.537705 5.905461 7.922818 7.644984 7.805031 1.788203 1.792350 0.000000 5.875359 3.762460 6.240277 2.542587 4.594240 7.324865 6.586762 3.792933 4.559964 6.870918 7.904539 3.354151 1.106180 5.014435 5.495252 8.264389 7.331114 7.519155 6.751159 6.160060 7.623491 4.782995 3.130216 4.074095 5.511877 4.978160 4.151373 6.220785 7.349426 7.741525 8.702642 8.306431 7.942456 4.368728 3.665692 3.171807 0.000000 6.205101 4.591019 5.908596 2.543186 3.785771 7.857909 6.858644 4.925825 5.687149 6.589224 7.385733 3.346040 1.106043 4.159285 4.205379 8.659269 7.882689 8.262740 7.266108 6.254406 7.777046 6.012774 4.523770 4.909858 6.696601 5.886069 5.512922 6.090377 6.825682 7.598323 8.317171 7.570780 7.426516 4.370287 3.180821 3.627180 1.790324 0.000000 5.339891 3.743897 5.599378 2.544186 3.748111 7.069549 5.616964 3.520321 5.182401 6.679733 6.982785 4.109907 1.104932 3.551807 4.858302 7.871856 7.309747 7.319634 5.865906 4.955750 6.602061 4.607673 3.176235 3.293346 6.021333 5.672396 5.093153 6.297061 7.132306 7.577053 7.871779 7.379934 6.817112 4.992339 4.365502 4.356637 1.789097 1.790041 0.000000 3.818424 4.047730 3.679203 3.622546 2.543637 5.729501 3.375214 4.197626 5.956773 5.446209 4.273222 5.426344 4.002140 1.105572 4.116636 6.114552 6.307968 6.195694 4.055931 2.404467 3.997300 5.027934 4.746620 3.431810 6.497456 6.315730 6.477332 5.653491 5.876394 6.190347 5.201322 4.741486 3.755461 5.753720 5.763352 6.162178 4.936093 4.452243 3.407034 0.000000 5.270092 5.070900 4.549414 3.738118 2.540105 7.188283 5.133723 5.311955 6.866657 6.032214 5.166625 5.318034 3.628709 1.106131 3.336654 7.610915 7.599617 7.738428 5.820318 4.191245 5.723183 6.298904 5.558138 4.647497 7.604625 7.109304 7.220234 6.157542 6.194524 6.960060 6.227590 5.285251 4.797975 5.832195 5.312995 6.106644 4.698126 3.620745 3.130553 1.788478 0.000000 4.795923 5.434307 3.723678 4.540484 2.545821 6.601353 4.478092 5.913849 7.238824 5.397710 3.730666 6.026525 5.050606 1.105966 3.391372 6.775754 7.105472 7.270821 5.370188 3.598159 4.747024 6.744546 6.449482 5.209801 7.832570 7.381401 7.828649 5.835546 5.511146 6.187801 4.792261 3.802893 3.215047 6.237152 6.111572 6.948598 6.111952 5.165129 4.632857 1.790201 1.791078 0.000000 5.913429 6.306904 3.812730 4.599451 2.543625 7.402794 6.569262 7.505625 7.598689 4.350023 4.152154 5.041854 5.498998 3.380437 1.105935 7.600300 7.445174 8.326810 7.569823 6.047678 6.822476 8.427465 7.882820 7.207121 8.405759 7.290856 8.145525 4.707449 3.849118 5.332487 5.141903 3.585003 4.479861 5.037611 4.678506 6.129037 6.520346 5.196077 5.720416 4.402290 3.653356 3.248014 0.000000 6.263977 5.957666 4.613190 3.798162 2.538573 7.895147 6.975087 6.984322 7.217488 5.135697 5.467395 4.196518 4.209935 3.342565 1.106203 8.319002 7.893249 8.694853 7.832051 6.357690 7.479296 8.015249 7.118010 6.748437 8.159706 7.001055 7.536250 5.123338 4.817832 6.224359 6.487980 5.136825 5.697112 4.557831 3.629106 5.173095 5.197037 3.664570 4.550526 4.348327 3.149105 3.677326 1.790440 0.000000 5.725683 5.664256 3.795790 3.745350 2.543158 7.054642 6.833561 7.102776 6.603901 3.711557 4.809506 3.575226 4.846704 4.116883 1.104878 7.431824 6.861630 7.961256 7.745352 6.477645 7.253730 8.029327 7.360394 7.064054 7.508702 6.144066 7.051278 3.679155 3.232616 4.786229 5.663663 4.448880 5.370174 3.512165 3.096995 4.649021 5.702872 4.535855 5.395652 4.987541 4.348009 4.407714 1.790234 1.789631 0.000000 0.3435960 0.3423253 0.2456389 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= 235 235 235 235 235 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 14535 NPrTT= 65380 LenC2= 13199 LenP2D= 36916. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 3.24D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 237 237 237 238 238 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1844.32379954642 -1844.57360148590 -0.249801939481 -1845.16328409505 -0.589682609149 -1845.16474097567 -0.001456880620 -1845.16918630957 -0.004445333901 -1845.16924096942 -0.000054659854 -1845.16925021150 -0.000009242078 -1845.16908060052 0.000169610982 -1845.16908264010 -0.000002039584 -1845.16908263207 0.000000008036 -1845.16908272080 -0.000000088738 -1845.16908272410 -0.000000003292 -1845.16908272438 -0.000000000287 -1845.16908272430 0.000000000086 -1845.16908272 14 1.839927910903e+03 -8.063062171001e+03 2.531572830406e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326640. IVT= 209140 IEndB= 209140 NGot= 939524096 MDV= 447103957 LenX= 447103957 LenY= 447041016 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.23154264e-04 1.06444985e-02 5.35446751e-03 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 14 14 14 14 14 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 0.017232943 -0.006035503 -0.009491053 0.010732681 0.015199970 0.003264167 0.000250091 -0.017422568 0.011882482 -0.011044660 0.015139925 0.003223961 -0.017250642 -0.006364307 -0.009545313 -0.021288223 0.005816603 -0.009027825 -0.007124212 0.004011615 0.020123843 -0.009422547 -0.015750718 0.013326783 -0.008931939 -0.009156529 -0.017172870 -0.000089150 0.005502650 -0.020490793 -0.000184897 0.023889495 0.006950031 0.009014793 -0.008941019 -0.017271981 0.009830975 -0.015710902 0.013315567 0.006945275 0.004087866 0.020080168 0.021191540 0.006303679 -0.008963895 -0.003315339 0.007636382 0.000088980 0.001728968 -0.001211415 -0.006102444 -0.007280141 -0.004062254 0.000676170 -0.005599364 -0.004377568 0.003609078 0.005904889 -0.001525941 0.003871245 -0.001440153 0.007327736 0.002728888 -0.008005223 -0.000683282 0.001536646 0.001958289 -0.007995085 0.000405116 0.002204410 0.002038059 0.005500658 -0.007968566 0.000314157 -0.001524067 0.002273670 0.003978153 -0.004752593 0.002264352 -0.007020526 -0.003155025 0.000069343 -0.006481964 -0.003051007 0.006211043 0.003553166 -0.003665484 -0.006232178 0.003406982 -0.003671930 -0.006141267 0.005686871 -0.000989477 0.005976798 0.005788498 -0.000965594 0.000012395 -0.001730678 0.006238264 -0.002367746 0.003956196 -0.004673461 0.007992646 0.000481837 -0.001545991 -0.002133336 -0.006990882 -0.003143711 -0.001792988 -0.008025268 0.000397279 0.008017365 -0.000520492 0.001503980 -0.002222974 0.001961508 0.005538064 -0.005877376 -0.001631686 0.003820560 0.005707068 -0.004273261 0.003650169 0.001314263 0.007335297 0.002769436 0.003215506 0.007691870 0.000102884 0.007389120 -0.003955581 0.000719415 -0.001725507 -0.001241084 -0.006119322 0.023889495 0.008117383 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1845.20670266710 -1845.20671963839 -0.000016971291 -1845.20671961332 0.000000025062 -1845.20671965467 -0.000000041344 -1845.20671965486 -0.000000000196 -1845.20671965501 -0.000000000148 -1845.20671965499 0.000000000021 -1845.20671965 7 1.837946361131e+03 -7.918913742804e+03 2.460224316991e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326640. IVT= 209140 IEndB= 209140 NGot= 939524096 MDV= 447103957 LenX= 447103957 LenY= 447041016 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= 31375 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -65.420106 -65.419914 -65.419872 -65.419769 -65.419750 -9.870999 -9.870994 -9.870786 -9.870742 -9.870658 -9.870306 -9.870301 -9.870173 -9.869926 -9.869908 -5.041921 -5.041761 -5.041691 -5.041618 -5.041546 -3.452682 -3.452544 -3.452421 -3.452366 -3.452231 -3.452110 -3.452024 -3.451957 -3.451843 -3.451815 -3.451778 -3.451636 -3.451572 -3.451500 -3.451433 -0.634925 -0.627350 -0.627290 -0.621069 -0.619056 -0.607560 -0.604589 -0.604326 -0.603069 -0.600544 -0.473707 -0.426710 -0.426347 -0.376917 -0.374376 -0.364384 -0.362470 -0.357843 -0.357603 -0.356621 -0.351861 -0.346327 -0.345953 -0.345731 -0.344469 -0.343445 -0.342670 -0.341260 -0.340100 -0.339915 -0.337917 -0.334860 -0.334405 -0.332923 -0.332413 -0.277065 -0.272989 -0.265294 -0.264738 -0.250537 -0.247988 -0.220540 -0.219771 -0.196121 -0.192414 -0.023731 0.003324 0.015190 0.016634 0.031434 0.033039 0.047794 0.047939 0.070054 0.075420 0.077268 0.082213 0.095246 0.095809 0.105070 0.118627 0.122228 0.122961 0.129776 0.134968 0.135813 0.137051 0.147199 0.152156 0.156524 0.162479 0.164712 0.167233 0.168658 0.175684 0.178878 0.179689 0.184246 0.186891 0.188553 0.193817 0.199401 0.202734 0.203099 0.204256 0.208369 0.215081 0.221817 0.222432 0.233842 0.239335 0.240159 0.253657 0.258230 0.259077 0.261159 0.272203 0.274574 0.274892 0.284831 0.293290 0.298048 0.299455 0.316075 0.327705 0.330798 0.332505 0.339373 0.346386 0.356557 0.357170 0.368508 0.369466 0.379610 0.386958 0.401421 0.416590 0.419863 0.427462 0.450112 0.453270 0.482086 0.484356 0.505207 0.506873 0.524365 0.538504 0.573433 0.577235 0.584064 0.593004 0.596931 0.621992 0.632071 0.639859 0.661790 0.685755 0.690027 0.738337 0.771849 0.849618 0.873300 0.883976 0.896973 0.904356 0.914221 0.924166 0.946326 0.956956 0.958512 0.979955 1.001342 1.035430 1.046543 1.047466 1.061277 1.065038 1.071441 1.081795 1.088094 1.091747 1.103091 1.111040 1.114021 1.115496 1.119146 1.120133 1.127826 1.129478 1.130756 1.147076 1.153329 1.155234 1.167316 1.172963 1.174845 1.205039 1.252850 1.283748 1.289614 4.824914 4.839949 4.864741 4.946562 4.967236 4.976950 5.082657 5.088165 5.092630 5.100272 5.137744 5.138695 5.160599 5.203993 5.252771 5.461501 5.672225 5.673526 5.747388 5.810696 22.569546 22.585496 22.589564 22.591535 22.596513 22.604171 22.608382 22.619252 22.626607 22.629576 142.779709 143.000914 143.003990 143.109560 143.182609 92.154825 92.154826 92.154828 92.154831 92.154843 15.956869 15.957144 15.957106 15.957102 15.957011 15.956888 15.957228 15.957126 15.957107 15.957170 13.056017 13.055849 13.055973 13.055815 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0.00244 0.00077 0.00095 0.00001 0.00014 -0.00072 0.00285 -0.00084 0.00010 -0.00041 -0.00031 -0.00215 0.00012 0.00413 -0.00474 0.00328 0.00532 0.00239 0.00802 -0.00772 0.00728 0.00658 -0.00224 -0.00951 -0.00331 -0.01663 -0.02247 -0.00669 -0.04601 0.04475 -0.01631 0.05633 0.07486 -0.03875 -0.00096 -0.01299 -0.02261 0.01591 -0.05952 -0.03930 0.01927 -0.06460 0.01735 0.04388 -0.01895 0.05582 0.02637 -0.02539 -0.05567 0.04011 -0.05081 0.05248 -0.02203 -0.04844 -0.00002 0.00584 -0.01192 0.00795 -0.02932 -0.05472 0.03997 0.02505 -0.03078 0.03739 -0.10545 0.06195 -0.36087 -0.11756 0.41717 -0.22752 0.18842 -0.27088 -0.30892 -0.54714 0.09493 -0.13948 -0.20411 0.22340 -0.80158 -0.07992 -0.38323 -0.00418 -0.27070 -0.30223 0.42051 -0.02992 0.15885 -0.23369 0.48774 0.59322 0.74258 0.31877 -0.05522 -0.54353 0.24663 0.00326 0.53669 0.26065 0.15440 -0.04745 -0.35539 0.50533 0.01207 -0.31348 0.23578 0.23132 -0.03330 -0.31058 -0.47526 -0.26970 0.09898 -0.03030 0.03529 -0.05037 0.00278 0.04940 -0.27635 -0.28124 0.03356 0.35416 -0.20045 0.35627 0.61273 0.39199 -0.07427 0.36210 -0.14023 0.73890 0.27100 0.05310 -0.45634 -0.02160 -0.06808 0.03102 0.16576 -0.28933 -0.08734 -0.15211 -0.11822 0.11864 0.26403 0.23398 0.05398 -0.08341 -0.03706 0.37808 0.12401 -0.06089 -0.24879 0.11309 -0.18910 -0.05186 0.05247 0.00709 0.22489 -0.60629 -0.66741 0.46415 -0.68445 -0.28317 -0.22669 0.53258 0.22866 -0.39674 -0.42133 0.07838 -0.51592 -0.14252 -0.50615 -0.59184 0.23679 -0.11537 -0.17378 0.11521 -0.47653 0.63192 -0.25041 0.62941 0.78890 0.07180 1.16082 0.48228 0.32691 0.04680 -0.01788 0.99000 0.20901 -0.69668 -0.17631 0.56322 -0.07706 0.11012 0.33813 -0.10007 -0.04798 0.02212 0.07688 0.12065 -0.03225 -0.05538 -0.04958 -0.09318 0.11715 -0.22588 -0.01558 -0.08959 -0.06044 0.00251 -0.05388 0.04654 0.03762 -0.10316 -0.01620 -0.02372 -0.04235 -0.05758 -0.07627 -0.01139 -0.06948 -0.05825 -0.01113 0.04139 -0.01415 -0.00930 0.01120 0.00820 -0.02486 -0.00610 1 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 Si 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 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 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 1 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Si 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|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 0.74958 1.22049 0.89719 1.08405 0.74504 0.67971 1.97445 1.97470 1.97424 0.00995 0.00909 0.01039 0.44130 0.45575 0.43498 0.26796 0.40274 0.15717 0.74958 1.22050 0.89714 1.08414 0.74770 0.67748 1.97465 1.97453 1.97435 0.00930 0.00963 0.01042 0.45215 0.44640 0.43455 0.36443 0.31680 0.14714 0.74958 1.22050 0.89717 1.08412 0.74157 0.68408 1.97467 1.97442 1.97432 0.00911 0.01010 0.01026 0.45552 0.43872 0.43732 0.41537 0.23874 0.17214 0.74958 1.22050 0.89718 1.08406 0.74522 0.67917 1.97461 1.97456 1.97425 0.00930 0.00971 0.01039 0.45229 0.44540 0.43508 0.35695 0.31388 0.15669 0.74958 1.22050 0.89718 1.08410 0.74164 0.68405 1.97442 1.97466 1.97431 0.01005 0.00918 0.01027 0.43962 0.45445 0.43706 0.25737 0.39664 0.17207 1.17421 0.81445 0.70497 0.82789 0.90962 0.90481 0.91352 0.24968 0.22467 0.24591 1.17421 0.81444 0.70373 0.83272 0.90410 0.90581 0.91778 0.22589 0.22691 0.26848 1.17421 0.81446 0.70518 0.82647 0.90487 0.90680 0.91637 0.22564 0.23293 0.26050 1.17421 0.81446 0.70537 0.82546 0.90651 0.90536 0.91629 0.22884 0.22967 0.25917 1.17421 0.81444 0.70329 0.83256 0.90590 0.90385 0.91847 0.22814 0.22257 0.27065 1.17421 0.81445 0.70443 0.82999 0.90472 0.91262 0.91129 0.22483 0.25903 0.23916 1.17421 0.81444 0.70403 0.83161 0.90516 0.90479 0.91772 0.22675 0.22447 0.26819 1.17421 0.81446 0.70490 0.82776 0.90592 0.90817 0.91390 0.23041 0.24283 0.24674 1.17421 0.81444 0.70322 0.83263 0.90397 0.90551 0.91851 0.22225 0.22895 0.27033 1.17421 0.81445 0.70447 0.82970 0.91201 0.90547 0.91120 0.25764 0.22676 0.23869 0.50347 0.25846 0.50384 0.25760 0.50324 0.26022 0.50378 0.25461 0.50490 0.25996 0.50335 0.25505 0.50333 0.25925 0.50379 0.25528 0.50415 0.25889 0.50367 0.25621 0.50408 0.26044 0.50340 0.25907 0.50465 0.26130 0.50334 0.25498 0.50356 0.25423 0.50319 0.25894 0.50345 0.25780 0.50372 0.25558 0.50480 0.26193 0.50335 0.25506 0.50358 0.25608 0.50333 0.26011 0.50344 0.25853 0.50391 0.25691 0.50471 0.26189 0.50344 0.25436 0.50344 0.25466 0.50341 0.25794 0.50321 0.25940 0.50372 0.25598 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 Si Si Si Si Si 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 0.511229 0.509112 0.512283 0.511187 0.512866 -0.969752 -0.974070 -0.967445 -0.965340 -0.974059 -0.974739 -0.971373 -0.969300 -0.974020 -0.974607 0.238077 0.238566 0.236537 0.241617 0.235138 0.241594 0.237414 0.240934 0.236959 0.240115 0.235474 0.237527 0.234044 0.241686 0.242214 0.237871 0.238749 0.240695 0.233264 0.241588 0.240342 0.236561 0.238028 0.239183 0.233403 0.242198 0.241900 0.238647 0.237399 0.240302 0.00000 1.11448579e-02 1.41121953e-02 -6.40717104e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0283 0.0359 -0.0163 0.0485 -134.7114 -134.6561 -137.6564 0.0119 0.0292 -0.0278 0.9632 1.0185 -1.9817 0.0119 0.0292 -0.0278 -2.8788 -3.3604 1.5584 -1.3673 -1.1611 4.6259 0.7688 1.7114 -3.3170 1.4519 -3191.2429 -3185.7117 -1634.9364 3.9540 -3.3584 5.8340 8.4186 16.0134 -8.3560 -1060.5967 -816.3151 -817.6139 -4.3524 1.1084 0.4549 0 -1845.2067197 4.272E-9 1.456E-5 0.7161239,0.7572351,-1.4733589,0.008874,0.0217346,-0.0206818 C01 [X(C10H30Si5)] 0.0111449 0.0141122 -0.0064072 @ -0.000035652 0.000017171 -0.000074858 0.000035834 0.000009631 0.000019714 -0.000032083 0.000007861 0.000003192 0.000001032 0.000004171 0.000016493 -0.000026583 -0.000044598 0.000038458 0.000014983 -0.000016054 0.000035131 0.000001113 -0.000016668 0.000001162 -0.000009547 0.000012632 -0.000041983 0.000006056 -0.000003961 0.000007403 0.000005005 0.000013005 0.000019555 0.000015748 -0.000014939 0.000006937 0.000004242 0.000020297 0.000004212 -0.000000376 -0.000001180 -0.000039100 0.000020572 0.000012739 -0.000016892 -0.000019458 0.000010048 -0.000002899 -0.000004359 -0.000002093 0.000006263 0.000004652 0.000004188 -0.000005109 -0.000001476 -0.000005299 -0.000011890 -0.000008287 -0.000008632 -0.000001924 0.000001383 -0.000022444 0.000004536 0.000001962 -0.000006283 0.000015934 0.000001147 -0.000016692 -0.000010312 0.000004268 -0.000012558 -0.000000512 -0.000003918 -0.000005540 0.000003343 0.000000685 -0.000000859 -0.000012736 0.000002202 0.000001582 -0.000019016 0.000010231 0.000001347 -0.000014043 0.000002695 0.000011553 -0.000000149 -0.000002936 0.000014620 0.000006335 -0.000006208 0.000004434 0.000004736 -0.000011636 0.000001540 0.000016671 -0.000003213 0.000002300 0.000007746 -0.000002588 0.000003968 0.000014027 0.000008868 0.000003009 0.000002907 0.000006476 0.000009339 -0.000000453 0.000009788 0.000008320 -0.000010123 0.000002253 -0.000002672 -0.000006494 0.000008049 0.000005572 -0.000012005 0.000007627 -0.000007769 0.000006881 -0.000007473 -0.000002630 0.000006764 -0.000004276 -0.000006217 0.000004303 -0.000004261 -0.000005666 0.000003284 0.000000434 0.000009879 0.000008464 0.000003515 0.000004652 0.000011384 0.000003510 0.000008899 0.000004666 260.53449999999987 AuxInfo=1/0/N:6,7,1;8,9,2;10,11,3;12,13,4;14,15,5/E:5*(1,2)/CRV:5*3.2/rA:45Si2Si2Si2Si2Si2CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000139458 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C10H30Si5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 260.53449999999987 0 1 AuxInfo=1/0/N:6,7,1;8,9,2;10,11,3;12,13,4;14,15,5/E:5*(1,2)/CRV:5*3.2/rA:45Si2Si2Si2Si2Si2CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6424.inp" -scrdir="/scratch/" chk=000139458-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 000139458 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 28 28 28 28 28 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 27.9769284 27.9769284 27.9769284 27.9769284 27.9769284 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 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 (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| 0.000642 0.000151 0.141604 0.025809 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -9.970235e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1775.5363112407 250 540 250 80 80 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 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.53449999999987 AuxInfo=1/0/N:6,7,1;8,9,2;10,11,3;12,13,4;14,15,5/E:5*(1,2)/CRV:5*3.2/rA:45Si2Si2Si2Si2Si2CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.423165 0.000000 2.411086 3.836704 0.000000 3.873368 2.420706 3.764001 0.000000 3.749582 3.825274 2.409057 2.411987 0.000000 1.930553 3.604412 3.628500 5.392474 5.466332 0.000000 1.931329 3.569827 3.540233 4.968646 4.491269 3.147008 0.000000 3.579747 1.931113 5.315428 3.585488 4.969659 4.743006 3.770083 0.000000 3.579601 1.930577 4.987488 3.589204 5.317532 3.820361 5.036460 3.150477 0.000000 3.561385 4.581404 1.929659 4.358347 3.549695 4.018503 5.152041 6.392342 5.047436 0.000000 3.612855 5.530920 1.929450 5.518217 3.636105 4.531641 3.959085 6.733660 6.766643 3.156466 0.000000 4.986678 3.577222 4.533654 1.930932 3.562368 6.059198 6.480608 5.046407 3.795686 4.270707 6.378152 0.000000 5.385661 3.603136 5.466162 1.930495 3.610724 7.004809 6.025024 3.829107 4.763211 6.246405 7.029070 3.143370 0.000000 4.338653 4.546162 3.556033 3.543344 1.929998 6.234235 4.215033 4.991797 6.366685 5.179957 4.108317 5.152546 3.964536 0.000000 5.509579 5.528107 3.638323 3.616642 1.929306 7.044005 6.334064 6.754226 6.754892 4.102742 4.476489 3.994757 4.512069 3.153117 0.000000 2.543777 4.592816 3.795675 6.210229 5.907092 1.105974 3.358252 5.669722 4.915856 4.195579 4.223056 6.889807 7.855710 6.584141 7.395962 0.000000 2.545791 3.741253 3.787360 5.352765 5.617469 1.104982 4.113791 5.159300 3.502123 3.635967 4.905771 5.659981 7.077213 6.683952 7.022939 1.790759 0.000000 2.539525 3.763897 4.606280 5.879990 6.231594 1.106250 3.346904 4.532081 3.792175 5.073719 5.501177 6.622389 7.321213 6.838677 7.912196 1.790764 1.788925 0.000000 2.545903 3.705684 4.536995 5.457887 5.363841 3.381538 1.105876 3.449623 5.013027 6.025933 5.046569 6.989079 6.336969 5.013983 7.258767 3.696943 4.390224 3.208114 0.000000 2.549190 3.726300 3.620665 4.677221 4.005791 4.114790 1.105360 3.732789 5.453145 5.425111 3.988506 6.371848 5.494388 3.333983 5.831972 4.362576 4.991217 4.375323 1.789517 0.000000 2.537992 4.562351 3.734660 5.859210 5.040635 3.324277 1.106180 4.866850 5.908420 5.318295 3.626303 7.282446 7.004723 4.730528 6.752781 3.159170 4.347232 3.607541 1.791800 1.787957 0.000000 3.815976 2.540645 5.882828 4.572080 5.885879 4.584064 3.871656 1.106144 3.284322 6.902914 7.209349 5.889090 4.910732 5.899728 7.715806 5.501384 5.060594 4.122755 3.272421 4.069655 4.896979 0.000000 4.565661 2.543646 6.091888 3.667781 5.403982 5.717394 4.838467 1.105892 3.435991 7.054540 7.605106 4.996277 3.435696 5.442374 7.038933 6.689387 6.014807 5.502012 4.529835 4.693369 5.941411 1.792243 0.000000 3.635132 2.546357 5.221093 3.801112 4.729196 5.050667 3.328330 1.105131 4.110970 6.576628 6.416893 5.518637 3.882038 4.347837 6.554493 5.838616 5.629606 4.914700 3.047425 3.031754 4.412288 1.788596 1.789518 0.000000 3.671888 2.540760 5.435569 4.573814 6.097003 3.442550 4.989706 3.409830 1.106053 5.525297 7.064474 4.872997 5.724298 7.024154 7.632666 4.530669 3.176478 3.141224 4.796121 5.585280 5.785167 3.177409 3.839807 4.372634 0.000000 3.773226 2.545046 4.739756 3.665685 5.236383 3.842628 5.490369 4.113493 1.105020 4.397126 6.560634 3.390373 5.098799 6.566861 6.460320 4.866459 3.244835 4.045300 5.639960 5.934648 6.254707 4.332240 4.408044 4.987185 1.788845 0.000000 4.571265 2.543382 5.896216 3.813012 5.876020 4.906803 5.890092 3.309101 1.105983 5.938187 7.722653 3.864389 4.603300 6.872378 7.215794 6.007423 4.588169 4.792045 5.784725 6.197408 6.831613 3.474444 3.231585 4.359559 1.791995 1.789264 0.000000 3.676175 4.109476 2.543263 3.818622 3.638022 4.110665 5.458934 6.013032 4.296687 1.105417 4.119762 3.397444 5.726188 5.418928 4.211468 4.539143 3.546523 5.057570 6.214357 5.734825 5.813123 6.543620 6.556027 6.354702 4.884587 3.529460 5.097772 0.000000 4.555904 5.493371 2.543744 4.859579 3.746824 5.094264 6.010555 7.284627 6.002600 1.106070 3.363229 4.596568 6.655298 5.414359 3.760405 5.180964 4.714079 6.163121 6.950934 6.162690 6.115540 7.874710 7.888277 7.408979 6.556392 5.302985 6.820737 1.788832 0.000000 3.733076 5.068518 2.542348 5.262648 4.543523 3.656182 5.313636 6.858119 5.315033 1.105953 3.373597 5.155271 7.177729 6.038261 5.174732 3.642136 3.180575 4.730744 6.130531 5.777328 5.328379 7.214925 7.602114 7.086987 5.593410 4.631610 6.286832 1.789052 1.790749 0.000000 3.820179 5.981733 2.540577 6.281010 4.612615 4.255377 4.202870 7.222901 7.013021 3.337427 1.106176 7.021039 7.893559 5.150342 5.459091 3.708835 4.616561 5.233621 5.213086 4.484307 3.669640 7.558653 8.160635 6.981033 7.166422 6.759437 8.038932 4.359768 3.621327 3.180262 0.000000 4.595226 6.306127 2.544903 5.913363 3.795092 5.533669 4.992421 7.567366 7.527795 3.398435 1.105915 6.617041 7.370351 4.328996 4.138587 5.230569 5.791400 6.540107 6.092015 4.893902 4.683146 8.130679 8.365908 7.235065 7.921126 7.232550 8.439292 4.403580 3.234284 3.722537 1.789709 0.000000 3.715294 5.645178 2.541292 5.731782 3.806564 4.826071 3.505141 6.556000 7.086929 4.117708 1.105016 6.872502 7.036574 3.732832 4.830167 4.515119 5.403436 5.661797 4.585333 3.364467 3.080628 7.016545 7.453159 6.074979 7.347256 7.045034 8.013163 4.987948 4.389187 4.370960 1.789352 1.790570 0.000000 4.691091 3.700660 4.088960 2.553764 3.698262 5.511728 6.379078 5.429828 3.687317 3.431792 5.930256 1.105184 4.115335 5.479789 4.106212 6.277617 4.976477 6.170123 6.946447 6.420147 7.072742 6.156631 5.557419 5.937869 4.668136 3.009127 3.981121 2.452689 3.779978 4.236583 6.446870 6.168398 6.567072 0.000000 5.844124 4.567052 5.025656 2.538236 3.717603 7.005996 7.251722 5.932014 4.899560 4.712343 6.737090 1.106200 3.353684 5.296822 3.613756 7.768443 6.613680 7.633969 7.835765 7.030733 8.013693 6.844162 5.816134 6.294555 5.979084 4.472535 4.915550 3.933342 4.789692 5.682249 7.460130 6.804421 7.245295 1.787887 0.000000 5.524264 3.751856 5.442584 2.540776 4.555200 6.436732 7.025018 5.042213 3.544007 5.129281 7.334697 1.105972 3.337088 6.007075 5.066142 7.362094 5.979179 6.854589 7.389038 6.973570 7.897377 5.807469 4.814195 5.679638 4.632016 3.201548 3.319208 4.160150 5.537705 5.905461 7.922818 7.644984 7.805031 1.788204 1.792349 0.000000 5.875359 3.762459 6.240277 2.542587 4.594241 7.324864 6.586761 3.792932 4.559963 6.870919 7.904539 3.354151 1.106180 5.014434 5.495252 8.264388 7.331114 7.519155 6.751159 6.160060 7.623491 4.782995 3.130216 4.074095 5.511877 4.978160 4.151372 6.220785 7.349426 7.741525 8.702642 8.306431 7.942456 4.368729 3.665691 3.171807 0.000000 6.205101 4.591018 5.908597 2.543186 3.785772 7.857909 6.858643 4.925825 5.687148 6.589225 7.385733 3.346039 1.106042 4.159285 4.205379 8.659268 7.882689 8.262740 7.266108 6.254406 7.777046 6.012774 4.523770 4.909858 6.696601 5.886069 5.512921 6.090376 6.825682 7.598323 8.317171 7.570780 7.426516 4.370287 3.180820 3.627179 1.790324 0.000000 5.339891 3.743897 5.599378 2.544187 3.748112 7.069549 5.616964 3.520321 5.182401 6.679734 6.982786 4.109907 1.104933 3.551807 4.858302 7.871856 7.309748 7.319634 5.865906 4.955751 6.602061 4.607673 3.176235 3.293346 6.021333 5.672396 5.093153 6.297061 7.132306 7.577054 7.871780 7.379935 6.817111 4.992340 4.365502 4.356637 1.789097 1.790041 0.000000 3.818424 4.047729 3.679203 3.622547 2.543637 5.729501 3.375213 4.197626 5.956773 5.446210 4.273223 5.426345 4.002140 1.105572 4.116636 6.114551 6.307969 6.195694 4.055931 2.404467 3.997300 5.027935 4.746620 3.431811 6.497457 6.315730 6.477332 5.653491 5.876394 6.190347 5.201322 4.741486 3.755461 5.753721 5.763353 6.162178 4.936093 4.452244 3.407034 0.000000 5.270093 5.070900 4.549415 3.738118 2.540105 7.188283 5.133723 5.311956 6.866657 6.032215 5.166626 5.318034 3.628709 1.106132 3.336654 7.610915 7.599618 7.738428 5.820319 4.191245 5.723183 6.298905 5.558139 4.647498 7.604626 7.109304 7.220234 6.157542 6.194524 6.960061 6.227590 5.285252 4.797975 5.832196 5.312995 6.106644 4.698126 3.620745 3.130553 1.788479 0.000000 4.795923 5.434307 3.723678 4.540483 2.545820 6.601353 4.478092 5.913849 7.238823 5.397711 3.730667 6.026524 5.050606 1.105966 3.391373 6.775754 7.105472 7.270820 5.370189 3.598159 4.747024 6.744547 6.449482 5.209801 7.832570 7.381401 7.828649 5.835547 5.511146 6.187801 4.792262 3.802893 3.215047 6.237152 6.111572 6.948597 6.111951 5.165129 4.632857 1.790201 1.791078 0.000000 5.913429 6.306904 3.812730 4.599450 2.543625 7.402794 6.569262 7.505625 7.598689 4.350024 4.152155 5.041853 5.498998 3.380438 1.105935 7.600300 7.445174 8.326810 7.569824 6.047679 6.822477 8.427465 7.882820 7.207122 8.405760 7.290856 8.145525 4.707449 3.849118 5.332487 5.141903 3.585004 4.479861 5.037611 4.678505 6.129037 6.520346 5.196077 5.720416 4.402291 3.653356 3.248015 0.000000 6.263977 5.957665 4.613189 3.798161 2.538573 7.895147 6.975086 6.984322 7.217487 5.135697 5.467395 4.196517 4.209935 3.342564 1.106202 8.319001 7.893248 8.694853 7.832052 6.357690 7.479296 8.015249 7.118010 6.748438 8.159706 7.001054 7.536249 5.123337 4.817832 6.224359 6.487979 5.136825 5.697111 4.557831 3.629106 5.173094 5.197038 3.664571 4.550526 4.348327 3.149105 3.677325 1.790439 0.000000 5.725683 5.664256 3.795790 3.745349 2.543159 7.054642 6.833561 7.102776 6.603901 3.711558 4.809506 3.575226 4.846704 4.116884 1.104877 7.431824 6.861630 7.961256 7.745353 6.477645 7.253730 8.029328 7.360394 7.064054 7.508702 6.144066 7.051278 3.679155 3.232616 4.786229 5.663663 4.448881 5.370174 3.512165 3.096995 4.649021 5.702872 4.535855 5.395652 4.987541 4.348009 4.407714 1.790234 1.789630 0.000000 C10H30Si5 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 0 260.53449999999987 AuxInfo=1/0/N:6,7,1;8,9,2;10,11,3;12,13,4;14,15,5/E:5*(1,2)/CRV:5*3.2/rA:45Si2Si2Si2Si2Si2CCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s1;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3435960 0.3423253 0.2456389 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= 14535 NPrTT= 65380 LenC2= 13199 LenP2D= 36916. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 3.24D-03 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 235 235 235 236 236 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1844.38240349522 -1844.56772931561 -0.185325820389 -1845.19087107952 -0.623141763908 -1845.19876280035 -0.007891720839 -1845.20624534099 -0.007482540640 -1845.20637276762 -0.000127426623 -1845.20639245806 -0.000019690442 -1845.20652627986 -0.000133821804 -1845.20652742178 -0.000001141918 -1845.20652739934 0.000000022438 -1845.20652758002 -0.000000180681 -1845.20652758409 -0.000000004065 -1845.20652758432 -0.000000000227 -1845.20652758430 0.000000000017 -1845.20652758431 -0.000000000011 -1845.20652758 15 1.837947239843e+03 -7.918915090392e+03 2.460225011724e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=500327060. IVT= 209560 IEndB= 209560 NGot= 939524096 MDV= 447103537 LenX= 447103537 LenY= 447040596 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523392 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=500130523. 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.36D-14 1.00D-09 XBig12= 3.91D+02 7.45D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.36D-14 1.00D-09 XBig12= 3.17D+01 1.08D+00. 135 vectors produced by pass 2 Test12= 1.36D-14 1.00D-09 XBig12= 6.57D-02 3.06D-02. 135 vectors produced by pass 3 Test12= 1.36D-14 1.00D-09 XBig12= 3.51D-05 4.54D-04. 49 vectors produced by pass 4 Test12= 1.36D-14 1.00D-09 XBig12= 1.31D-09 3.25D-06. 3 vectors produced by pass 5 Test12= 1.36D-14 1.00D-09 XBig12= 1.31D-13 3.29D-08. 1 vectors produced by pass 6 Test12= 1.36D-14 1.00D-09 XBig12= 1.44D-16 1.44D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 593 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 251.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 266.089 -0.137 264.796 0.123 -0.061 224.804 465.099 -0.149 463.037 0.009 -0.107 411.582 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4057.900S 2017-07-12T06:01:50.000+02:00 -65.42008 -65.41990 -65.41985 -65.41976 -65.41972 -9.87101 -9.87099 -9.87079 -9.87076 -9.87064 -9.87031 -9.87030 -9.87017 -9.86991 -9.86990 -5.04190 -5.04175 -5.04168 -5.04162 -5.04152 -3.45266 -3.45254 -3.45241 -3.45235 -3.45222 -3.45210 -3.45201 -3.45195 -3.45184 -3.45180 -3.45176 -3.45163 -3.45156 -3.45150 -3.45141 -0.63492 -0.62735 -0.62729 -0.62107 -0.61905 -0.60756 -0.60459 -0.60433 -0.60307 -0.60054 -0.47370 -0.42671 -0.42634 -0.37692 -0.37437 -0.36439 -0.36247 -0.35784 -0.35760 -0.35662 -0.35186 -0.34633 -0.34596 -0.34572 -0.34447 -0.34345 -0.34268 -0.34126 -0.34010 -0.33992 -0.33792 -0.33486 -0.33441 -0.33292 -0.33241 -0.27706 -0.27299 -0.26529 -0.26473 -0.25053 -0.24799 -0.22053 -0.21976 -0.19611 -0.19240 -0.02365 0.00333 0.01520 0.01664 0.03146 0.03310 0.04779 0.04796 0.07006 0.07542 0.07726 0.08222 0.09525 0.09582 0.10508 0.11864 0.12224 0.12296 0.12977 0.13497 0.13581 0.13705 0.14720 0.15216 0.15653 0.16248 0.16471 0.16723 0.16867 0.17568 0.17887 0.17969 0.18424 0.18689 0.18856 0.19382 0.19940 0.20274 0.20310 0.20425 0.20837 0.21508 0.22182 0.22243 0.23385 0.23934 0.24016 0.25365 0.25823 0.25909 0.26116 0.27221 0.27457 0.27489 0.28483 0.29328 0.29805 0.29946 0.31607 0.32770 0.33080 0.33251 0.33938 0.34640 0.35656 0.35717 0.36851 0.36947 0.37961 0.38696 0.40142 0.41659 0.41985 0.42747 0.45013 0.45330 0.48208 0.48435 0.50521 0.50689 0.52444 0.53852 0.57343 0.57723 0.58409 0.59312 0.59695 0.62200 0.63212 0.63995 0.66189 0.68578 0.69003 0.73840 0.77186 0.84965 0.87333 0.88398 0.89696 0.90437 0.91422 0.92418 0.94634 0.95696 0.95852 0.97996 1.00135 1.03545 1.04655 1.04746 1.06127 1.06504 1.07145 1.08180 1.08810 1.09175 1.10309 1.11104 1.11402 1.11550 1.11915 1.12013 1.12782 1.12948 1.13076 1.14708 1.15333 1.15523 1.16732 1.17297 1.17484 1.20503 1.25286 1.28376 1.28960 4.82493 4.83996 4.86476 4.94659 4.96725 4.97696 5.08268 5.08818 5.09264 5.10029 5.13775 5.13870 5.16060 5.20401 5.25278 5.46151 5.67224 5.67355 5.74739 5.81071 22.56955 22.58550 22.58956 22.59153 22.59652 22.60417 22.60838 22.61925 22.62660 22.62958 142.77973 143.00093 143.00401 143.10957 143.18263 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 Si Si Si Si Si 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 0.511439 0.509327 0.512826 0.511405 0.512488 -0.969794 -0.974291 -0.967635 -0.965317 -0.974120 -0.974904 -0.971338 -0.969396 -0.973944 -0.974755 0.238075 0.238565 0.236523 0.241633 0.235133 0.241632 0.237407 0.240966 0.236921 0.240083 0.235467 0.237525 0.234038 0.241670 0.242206 0.237880 0.238761 0.240703 0.233239 0.241558 0.240348 0.236601 0.238028 0.239178 0.233372 0.242201 0.241912 0.238656 0.237424 0.240303 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 Si Si Si Si Si C C C C C C C C C C 0.511439 0.509327 0.512826 0.511405 0.512488 -0.256631 -0.255893 -0.252341 -0.252242 -0.256207 -0.257561 -0.256193 -0.255589 -0.256458 -0.258372 0.00000 1.95749809e-03 1.89362803e-02 5.57311823e-03 2.66089124e+02 -1.37009529e-01 2.64796177e+02 1.23009282e-01 -6.13390441e-02 2.24803787e+02 -23.2205 -19.8835 -14.0157 -0.0021 -0.0020 -0.0018 10.3083 34.0373 55.8734 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -19.6813 33.6381 55.6372 63.7759 69.8870 78.7782 88.5150 93.8873 98.5665 103.6450 106.4269 111.9043 116.7326 120.0077 122.1481 129.0311 133.3589 133.7414 136.9120 141.6394 145.6048 147.9731 153.3877 156.6469 162.0367 168.3691 171.4909 197.2425 198.7804 216.3031 218.6444 220.0675 231.2548 234.6794 308.3425 370.3573 371.9523 420.2959 423.6456 616.2416 616.6873 631.1765 634.6596 646.5573 682.1800 684.6955 687.8990 688.9547 692.7829 770.7846 777.2224 780.4779 781.9241 788.0703 799.0402 804.6480 809.8912 810.6903 811.9423 813.3740 863.6790 866.7687 867.6253 868.6231 889.0320 893.7443 900.5701 904.1295 917.4326 1273.8582 1276.4126 1278.9981 1279.2929 1282.3725 1282.7350 1288.0468 1289.3374 1289.7367 1296.0694 1434.4810 1436.9319 1438.2644 1439.0230 1440.0892 1442.5025 1443.7414 1443.9866 1444.7910 1445.4506 1448.0506 1449.2892 1450.6854 1451.7356 1452.8155 1453.9893 1455.3156 1455.9521 1456.5885 1458.5782 2974.3280 2974.5301 2975.1394 2975.2532 2975.6697 2975.8521 2976.0826 2976.3511 2976.4503 2976.9748 3076.0293 3076.6534 3077.0283 3077.0925 3077.5534 3077.7757 3078.2751 3078.5314 3078.6744 3079.0321 3080.0874 3081.9589 3082.3556 3083.3705 3084.6181 3085.5526 3086.4295 3087.0724 3087.3734 3088.6919 3.2514 2.9734 2.3303 2.4388 2.3159 1.9325 1.5964 1.5269 1.2774 1.7184 1.2817 1.3006 1.3060 1.4108 1.3367 1.8477 2.1604 1.8316 1.3246 1.2396 2.4909 1.2273 1.4765 1.6212 2.6100 2.8841 3.0482 3.0002 2.8773 3.9367 3.6259 3.5890 4.2848 4.5159 4.9661 5.4142 5.3830 7.3293 7.5716 4.6999 4.6451 4.6136 4.7161 4.6901 3.9313 3.9047 4.0934 4.1757 3.9737 1.2944 1.2922 1.2700 1.3319 1.2557 1.2778 1.3028 1.2675 1.2380 1.2282 1.2338 1.3449 1.3530 1.3497 1.3523 1.3691 1.3733 1.4272 1.4143 1.4413 1.1906 1.1884 1.1883 1.1864 1.1840 1.1839 1.1792 1.1817 1.1783 1.1733 1.0530 1.0539 1.0551 1.0551 1.0553 1.0543 1.0555 1.0543 1.0549 1.0549 1.0532 1.0527 1.0521 1.0516 1.0517 1.0520 1.0512 1.0511 1.0509 1.0515 1.0328 1.0328 1.0328 1.0330 1.0329 1.0329 1.0330 1.0330 1.0330 1.0328 1.0994 1.0995 1.0993 1.0993 1.0992 1.0993 1.0990 1.0992 1.0991 1.0991 1.0987 1.0985 1.0985 1.0983 1.0984 1.0980 1.0986 1.0984 1.0985 1.0984 0.0007 0.0020 0.0043 0.0058 0.0067 0.0071 0.0074 0.0079 0.0073 0.0109 0.0086 0.0096 0.0105 0.0120 0.0118 0.0181 0.0226 0.0193 0.0146 0.0147 0.0311 0.0158 0.0205 0.0234 0.0404 0.0482 0.0528 0.0688 0.0670 0.1085 0.1021 0.1024 0.1350 0.1465 0.2782 0.4376 0.4388 0.7628 0.8007 1.0516 1.0408 1.0829 1.1192 1.1552 1.0779 1.0785 1.1413 1.1678 1.1237 0.4531 0.4599 0.4558 0.4798 0.4595 0.4807 0.4970 0.4899 0.4794 0.4771 0.4809 0.5911 0.5989 0.5986 0.6012 0.6375 0.6463 0.6820 0.6812 0.7147 1.1383 1.1407 1.1453 1.1440 1.1472 1.1477 1.1527 1.1574 1.1548 1.1613 1.2766 1.2821 1.2859 1.2873 1.2894 1.2925 1.2963 1.2952 1.2974 1.2986 1.3011 1.3027 1.3045 1.3057 1.3078 1.3104 1.3118 1.3128 1.3137 1.3180 5.3832 5.3842 5.3864 5.3875 5.3888 5.3892 5.3905 5.3915 5.3921 5.3929 6.1292 6.1318 6.1322 6.1326 6.1341 6.1352 6.1359 6.1380 6.1377 6.1395 6.1412 6.1476 6.1494 6.1520 6.1577 6.1593 6.1658 6.1675 6.1690 6.1737 0.0115 0.0169 0.1836 0.0502 0.1307 0.0794 0.0183 0.0845 0.0022 0.0049 0.0153 0.0165 0.0582 0.0905 0.0151 0.5403 0.3484 0.0712 0.1464 0.0852 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