Gaussian 09 GINC-KIMIK2068 CBGUSER 000261112 EM64L-G09RevD.01 9-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 308.35439999999977 0 1 AuxInfo=1/0/N:9,10,11,12,13,14,21,22,19,20,7,8,17,18,15,16,5,6,3,4,1,2/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:50SiSiO1O1NNCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s5;s2s6;s1;s1;s1;s2;s2;s2;s3s5;s4s6;s15;s16s17;s17;s18;s19;s20s21;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s5;s6;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31695.inp" -scrdir="/scratch/" chk=000261112.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000261112 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 28 28 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 27.9769284 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 1 2 2 2 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 16 17 17 18 19 19 20 20 21 21 22 7 9 10 11 8 12 13 14 15 16 7 15 45 8 16 46 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 17 18 18 19 20 21 47 22 48 22 49 50 1.9066 1.8608 1.8674 1.8669 1.9121 1.8658 1.8671 1.8591 1.2242 1.2171 1.4801 1.3837 1.0134 1.4834 1.4012 1.0167 1.1289 1.1174 1.1263 1.1155 1.1016 1.0986 1.1032 1.0992 1.1006 1.0997 1.1009 1.0994 1.101 1.1016 1.0992 1.1014 1.0987 1.1018 1.0995 1.1093 1.0994 1.0987 1.509 1.5066 1.3994 1.4047 1.403 1.3957 1.0936 1.3961 1.0901 1.3996 1.0896 1.0893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 9 9 10 8 8 8 12 12 13 7 7 15 8 8 16 1 1 1 5 5 23 2 2 2 6 6 25 1 1 1 27 27 28 1 1 1 30 30 31 1 1 1 33 33 34 2 2 2 36 36 37 2 2 2 39 39 40 2 2 2 42 42 43 3 3 5 4 4 6 15 15 18 16 16 17 17 17 21 18 18 22 19 19 22 20 20 21 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 11 10 11 11 12 13 14 13 14 14 15 45 45 16 46 46 5 23 24 23 24 24 6 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 5 17 17 6 18 18 18 19 19 17 20 20 21 47 47 22 48 48 22 49 49 21 50 50 109.5713 109.6002 105.8208 110.4862 110.9022 110.3498 105.9935 109.2382 108.824 110.3251 111.3675 110.9409 120.4057 116.7443 122.7521 119.412 115.4485 119.8313 116.7775 105.7498 109.8848 109.1493 109.3035 105.3238 118.0299 105.4058 109.9618 108.526 108.3718 105.8618 110.6217 112.3507 110.5582 108.0904 107.0748 107.9498 111.5549 110.6705 110.9215 107.7414 108.1042 107.6957 110.4743 111.9903 111.2291 107.6526 107.4847 107.8208 111.0067 112.3012 110.5208 107.8804 107.3862 107.5436 111.7462 110.1175 111.6506 107.5532 108.0269 107.5628 109.4712 112.3174 112.4998 107.5761 107.0235 107.6995 121.8546 121.6656 116.3782 122.3142 124.2692 113.3402 124.2559 116.2107 119.4781 122.2543 117.6288 120.0883 120.3738 119.1656 120.4494 120.1282 119.863 120.002 119.9772 119.9516 120.0678 119.9511 120.0103 120.0368 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 10 10 10 11 11 11 7 7 7 10 10 10 11 11 11 7 7 7 9 9 9 11 11 11 7 7 7 9 9 9 10 10 10 12 12 12 13 13 13 14 14 14 8 8 8 13 13 13 14 14 14 8 8 8 12 12 12 14 14 14 8 8 8 12 12 12 13 13 13 15 15 15 45 45 45 7 7 45 45 16 16 16 46 46 46 8 8 46 46 3 3 5 5 4 4 6 6 15 15 19 19 15 15 18 18 16 16 17 17 17 17 47 47 18 18 48 48 19 19 49 49 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 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 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 7 7 7 7 7 7 15 15 15 15 8 8 8 8 8 8 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 5 23 24 5 23 24 5 23 24 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 6 25 26 6 25 26 6 25 26 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 1 23 24 1 23 24 3 17 3 17 2 25 26 2 25 26 4 18 4 18 18 19 18 19 17 20 17 20 16 20 16 20 21 47 21 47 22 48 22 48 22 49 22 49 21 50 21 50 20 50 20 50 -60.6827 60.9243 174.1277 60.709 -177.6841 -64.4806 179.6937 -58.6994 54.5041 63.271 -175.8352 -55.1658 -57.5853 63.3085 -176.0221 179.7267 -59.3796 61.2898 58.4369 178.3846 -62.1408 179.276 -60.7763 58.6983 -57.7139 62.2338 -178.2916 -179.9341 -59.9428 60.7845 61.3207 -178.688 -57.9607 -61.4463 58.545 179.2723 172.8393 51.5022 -62.1831 -68.2969 170.366 56.6807 52.9619 -68.3752 177.9395 -64.0885 56.7739 176.8662 177.7674 -61.3702 58.7221 54.1127 174.9751 -64.9327 59.5803 179.0462 -61.5375 175.7141 -64.8201 54.5962 -60.3844 59.0815 178.4978 33.0276 152.457 -85.8246 -83.457 35.9725 157.6909 153.2389 -87.3317 34.3867 111.3861 -8.4212 -123.1324 -72.1136 168.0791 53.3679 -3.1121 -179.5016 -179.3956 4.2148 -83.3588 36.3639 150.8849 70.8891 -169.3882 -54.8672 -11.6512 171.404 -164.7632 18.292 132.1114 -45.1632 -51.4917 131.2337 -74.0602 103.9966 102.8152 -79.1279 0.6985 -177.3118 177.8897 -0.1206 177.9823 -0.8082 0.5698 -178.2207 -178.3901 0.6592 -0.2894 178.76 -0.6082 -179.9393 178.1667 -1.1644 0.2534 179.772 -178.7946 0.724 0.1943 -179.3242 179.5246 0.0061 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 274 300 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 50 50 50 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= 19306 NPrTT= 94072 LenC2= 16206 LenP2D= 47896. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 6.45D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 41 out of a maximum of 274 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00046 0.00147 0.00292 0.00350 0.00445 0.00534 0.00856 0.01021 0.01114 0.01186 0.01216 0.01225 0.01326 0.01382 0.01765 0.01982 0.02025 0.02079 0.02092 0.02119 0.02127 0.02138 0.02172 0.02550 0.04081 0.04215 0.04430 0.04750 0.05101 0.05178 0.05204 0.05343 0.05493 0.05553 0.05655 0.05726 0.05971 0.06049 0.06053 0.06068 0.06091 0.06104 0.06108 0.06118 0.06133 0.06168 0.06180 0.06312 0.07882 0.09509 0.09548 0.12632 0.13060 0.13604 0.14176 0.14555 0.14753 0.15131 0.15735 0.15774 0.15909 0.15950 0.15975 0.15984 0.15989 0.15993 0.15999 0.16001 0.16003 0.16007 0.16009 0.16015 0.16020 0.16032 0.16045 0.16067 0.16089 0.16178 0.16196 0.16384 0.17629 0.19048 0.19326 0.20524 0.21453 0.21508 0.21539 0.21716 0.21887 0.21932 0.22018 0.22525 0.22701 0.23009 0.23358 0.24556 0.25187 0.25823 0.27184 0.27820 0.28930 0.30863 0.31197 0.31935 0.32057 0.32706 0.33336 0.33386 0.33494 0.33499 0.33526 0.33547 0.33592 0.33623 0.33675 0.33704 0.33750 0.33765 0.33785 0.33802 0.33833 0.33864 0.33908 0.34050 0.34330 0.34466 0.34648 0.34853 0.34872 0.34985 0.35857 0.41459 0.41734 0.44862 0.45259 0.45483 0.45790 0.46051 0.47179 0.48379 0.50860 0.85543 0.96036 1.41290 RFO step: Lambda=-2.91345142D-08. 1 2 3 0.00181694 0.00000131 0.00000000 0.00000060 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 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 3.67086 3.61469 3.62077 3.62207 3.67400 3.61579 3.62322 3.61018 2.41824 2.42460 2.78225 2.59453 1.95976 2.78836 2.60407 1.93108 2.08929 2.09462 2.08878 2.09363 2.08964 2.09002 2.08811 2.09035 2.09043 2.09038 2.08994 2.09005 2.08945 2.08922 2.08939 2.08928 2.09125 2.08964 2.09005 2.08799 2.08935 2.08916 2.88514 2.85752 2.70708 2.68573 2.69264 2.66061 2.06782 2.66183 2.07242 2.67003 2.06967 2.06979 1.89841 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0.00061 0.00063 0.00054 0.00051 0.00053 0.00054 0.00051 0.00053 0.00008 0.00005 0.00003 0.00000 -0.00003 -0.00006 0.00004 0.00001 -0.00001 -0.00009 -0.00013 -0.00006 -0.00056 -0.00061 -0.00053 0.00029 0.00059 0.00076 0.00106 0.00253 0.00256 0.00268 0.00202 0.00205 0.00218 -0.00012 -0.00020 0.00038 0.00031 -0.00010 -0.00011 -0.00040 -0.00040 -0.00021 -0.00050 -0.00013 -0.00042 -0.00052 -0.00023 -0.00051 -0.00022 0.00019 0.00010 0.00018 0.00010 0.00034 0.00033 0.00007 0.00007 0.00001 0.00001 0.00011 0.00010 0.00013 0.00007 0.00013 0.00007 -0.00017 -0.00011 -0.00016 -0.00010 3.67077 3.61466 3.62074 3.62208 3.67411 3.61580 3.62321 3.61015 2.41828 2.42460 2.78221 2.59449 1.95978 2.78839 2.60404 1.93108 2.08928 2.09465 2.08879 2.09360 2.08964 2.09004 2.08812 2.09034 2.09043 2.09039 2.08995 2.09004 2.08945 2.08921 2.08939 2.08928 2.09124 2.08964 2.09005 2.08798 2.08936 2.08914 2.88514 2.85756 2.70710 2.68573 2.69263 2.66060 2.06782 2.66184 2.07242 2.67002 2.06967 2.06979 1.89852 1.90200 1.88097 1.92369 1.93084 1.92686 1.87864 1.89260 1.89717 1.92479 1.94450 1.92463 2.12030 2.08487 2.07141 2.14910 2.07271 2.06094 1.97763 1.90727 1.91166 1.87265 1.90909 1.88296 1.97868 1.90667 1.92374 1.86417 1.90938 1.87769 1.93151 1.93977 1.93406 1.88543 1.87897 1.89212 1.93907 1.93754 1.93046 1.88108 1.88463 1.88908 1.93517 1.94285 1.93655 1.88013 1.88240 1.88432 1.94017 1.94299 1.93415 1.88420 1.87948 1.88027 1.94822 1.92998 1.94629 1.87126 1.88784 1.87706 1.93629 1.94120 1.93754 1.88727 1.87510 1.88397 2.14423 2.08201 2.05489 2.11447 2.16368 2.00456 2.23894 1.98005 2.06259 2.17796 2.02597 2.07924 2.13106 2.03895 2.11300 2.12324 2.07753 2.08177 2.08797 2.09403 2.10119 2.08151 2.09530 2.10637 -0.94260 1.14449 -3.07941 1.15520 -3.04091 -0.98161 -3.03669 -0.94961 1.10968 1.13622 -3.05201 -0.94691 -0.94809 1.14687 -3.03122 -3.08409 -0.98913 1.11597 1.15494 -3.03523 -0.93785 -3.04605 -0.95303 1.14435 -0.90771 1.18531 -3.00049 -3.10047 -1.00771 1.09126 1.10917 -3.08126 -0.98228 -1.02498 1.06777 -3.11643 -3.04613 1.16043 -0.89919 -0.96389 -3.04052 1.18304 1.12871 -0.94792 -3.00755 -1.03819 1.06318 -3.12767 -3.09977 -0.99840 1.09393 1.04016 3.14153 -1.04932 1.09030 -3.11124 -1.02355 -3.13990 -1.05825 1.02943 -0.98506 1.09659 -3.09891 1.12654 -3.05521 -0.95711 -0.94073 1.16070 -3.02439 -3.08408 -0.98264 1.11545 1.87643 -0.23036 -2.26852 -1.14029 3.03611 0.99794 0.05430 3.12660 3.07196 -0.13893 -1.89947 0.20143 2.22889 1.27471 -2.90758 -0.88012 -0.03923 3.07060 3.06998 -0.10338 -2.58444 0.49441 0.62389 -2.58045 -0.86993 2.26720 2.30444 -0.84161 -0.03783 3.10835 -3.11412 0.03206 -3.12579 -0.00478 -0.04007 3.08095 -3.13884 -0.03650 -0.00144 3.10090 0.01633 -3.12462 -3.10382 0.03841 -0.02278 3.12034 -3.12503 0.01809 0.01545 -3.12768 -3.12678 0.01327 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000007 0.006605 0.001817 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.006198e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 1 1 2 2 2 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 16 17 17 18 19 19 20 20 21 21 22 7 9 10 11 8 12 13 14 15 16 7 15 45 8 16 46 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 17 18 18 19 20 21 47 22 48 22 49 50 1.9425 1.9128 1.916 1.9167 1.9442 1.9134 1.9173 1.9104 1.2797 1.283 1.4723 1.373 1.0371 1.4755 1.378 1.0219 1.1056 1.1084 1.1053 1.1079 1.1058 1.106 1.105 1.1062 1.1062 1.1062 1.106 1.106 1.1057 1.1056 1.1057 1.1056 1.1066 1.1058 1.106 1.1049 1.1056 1.1055 1.5268 1.5121 1.4325 1.4212 1.4249 1.4079 1.0942 1.4086 1.0967 1.4129 1.0952 1.0953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 9 9 10 8 8 8 12 12 13 7 7 15 8 8 16 1 1 1 5 5 23 2 2 2 6 6 25 1 1 1 27 27 28 1 1 1 30 30 31 1 1 1 33 33 34 2 2 2 36 36 37 2 2 2 39 39 40 2 2 2 42 42 43 3 3 5 4 4 6 15 15 18 16 16 17 17 17 21 18 18 22 19 19 22 20 20 21 1 1 1 1 1 1 2 2 2 2 2 2 5 5 5 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 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 11 10 11 11 12 13 14 13 14 14 15 45 45 16 46 46 5 23 24 23 24 24 6 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 5 17 17 6 18 18 18 19 19 17 20 20 21 47 47 22 48 48 22 49 49 21 50 50 108.7708 108.9689 107.7747 110.223 110.6339 110.4037 107.6398 108.4426 108.6913 110.2841 111.4091 110.2758 121.4784 119.4573 118.6831 123.1367 118.7587 118.0785 113.309 109.2813 109.5308 107.2876 109.3801 107.894 113.368 109.2474 110.2266 106.8035 109.4058 107.5772 110.6581 111.1461 110.8141 108.0302 107.6541 108.4139 111.0992 111.014 110.6078 107.777 107.9817 108.2361 110.8803 111.3154 110.9559 107.7237 107.8534 107.9628 111.1626 111.3272 110.8197 107.9559 107.6855 107.7304 111.6283 110.5813 111.5125 107.2139 108.1638 107.547 110.9389 111.2273 111.0128 108.1331 107.434 107.9419 122.854 119.2917 117.736 121.1528 123.973 114.8473 128.2838 113.4461 118.178 124.7844 116.0824 119.1329 122.0994 116.8238 121.0662 121.6514 119.0322 119.2787 119.632 119.9798 120.3882 119.262 120.0527 120.6852 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 10 10 10 11 11 11 7 7 7 10 10 10 11 11 11 7 7 7 9 9 9 11 11 11 7 7 7 9 9 9 10 10 10 12 12 12 13 13 13 14 14 14 8 8 8 13 13 13 14 14 14 8 8 8 12 12 12 14 14 14 8 8 8 12 12 12 13 13 13 15 15 15 45 45 45 7 7 45 45 16 16 16 46 46 46 8 8 46 46 3 3 5 5 4 4 6 6 15 15 19 19 15 15 18 18 16 16 17 17 17 17 47 47 18 18 48 48 19 19 49 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 2 2 2 2 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 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 7 7 7 7 7 7 15 15 15 15 8 8 8 8 8 8 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 5 23 24 5 23 24 5 23 24 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 6 25 26 6 25 26 6 25 26 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 1 23 24 1 23 24 3 17 3 17 2 25 26 2 25 26 4 18 4 18 18 19 18 19 17 20 17 20 16 20 16 20 21 47 21 47 22 48 22 48 22 49 22 49 21 50 21 50 20 50 20 -54.0752 65.4978 -176.5017 66.1151 -174.3119 -56.3113 -174.062 -54.489 63.5115 65.0046 -174.9622 -54.3403 -54.4062 65.6271 -173.7511 -176.7988 -56.7656 63.8563 66.1782 -173.9018 -53.7299 -174.5314 -54.6115 65.5604 -52.0033 67.9167 -171.9114 -177.6856 -57.7785 62.4817 63.512 -176.5809 -56.3206 -58.7751 61.1321 -178.6077 -174.5523 66.4725 -51.5323 -55.2436 -174.2187 67.7765 64.6547 -54.3205 -172.3253 -59.489 60.9105 -179.2066 -177.6166 -57.2171 62.6659 59.581 179.9805 -60.1365 62.4325 -178.2962 -58.6814 -179.9342 -60.6629 58.9518 -56.4708 62.8005 -177.5847 64.5415 -175.0533 -54.8401 -53.8998 66.5054 -173.2814 -176.707 -56.3017 63.9114 107.5166 -13.1911 -129.9733 -65.3015 173.9909 57.2086 3.0949 179.1071 175.967 -8.0207 -108.9765 11.3945 127.5522 72.9196 -166.7093 -50.5517 -2.2411 175.9435 175.8749 -5.9405 -148.0717 28.3336 35.7691 -147.8256 -49.8312 129.9296 132.0422 -48.1969 -2.138 178.108 -178.3965 1.8495 -179.1055 -0.2797 -2.3061 176.5197 -179.8615 -2.1104 -0.0864 177.6647 0.935 -179.028 -177.8417 2.1953 -1.3128 178.7785 -179.0585 1.0327 0.8952 -179.1966 -179.142 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.35439999999977 AuxInfo=1/0/N:9,10,11,12,13,14,21,22,19,20,7,8,17,18,15,16,5,6,3,4,1,2/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:50SiSiO1O1NNCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s5;s2s6;s1;s1;s1;s2;s2;s2;s3s5;s4s6;s15;s16s17;s17;s18;s19;s20s21;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s5;s6;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.273023 0.000000 4.102863 7.608035 0.000000 6.178270 3.770373 4.175217 0.000000 2.892916 6.106545 2.280636 3.472752 0.000000 5.755527 2.919302 4.974381 2.295269 3.368966 0.000000 1.906646 6.977977 2.789669 4.424097 1.480136 4.494595 0.000000 6.362312 1.912120 6.056898 2.802573 4.319510 1.483354 5.120307 0.000000 1.860784 9.415217 4.003894 7.035869 3.573640 6.644992 3.078107 7.549668 0.000000 1.867442 7.753347 5.401998 6.521777 3.578535 5.453000 3.084064 5.894973 3.063032 0.000000 1.866930 9.428532 5.259099 7.324340 4.384186 7.181942 3.010252 7.541465 3.070307 3.065544 0.000000 9.018111 1.865830 8.797788 4.952895 7.199657 4.398486 7.775163 3.017204 10.403355 8.435096 9.886119 0.000000 9.057952 1.867098 8.608696 5.151404 7.006742 3.675816 8.014045 3.081386 10.040919 8.255144 10.390272 3.063897 0.000000 9.000652 1.859128 7.448878 3.361942 6.461231 3.511886 7.453071 3.067020 9.974396 8.811667 10.176266 3.076589 3.069796 0.000000 3.878291 6.565952 1.224240 3.408656 1.383667 3.823888 2.485643 4.984897 4.023243 4.799084 5.307817 7.834374 7.463042 6.550309 0.000000 5.833930 3.645185 4.070788 1.217135 3.061499 1.401236 4.284675 2.491038 6.554147 5.970393 7.219422 5.115856 4.649135 3.535885 3.053021 0.000000 5.103623 6.102084 2.390738 3.224093 2.459090 3.408716 3.842789 4.793740 5.091699 5.673610 6.688055 7.625534 6.766289 5.909545 1.509043 2.545280 0.000000 5.908648 4.865000 3.560933 2.411688 3.092884 2.430225 4.525725 3.814727 6.190500 6.176737 7.476891 6.492775 5.500372 4.587688 2.571567 1.506575 1.399411 0.000000 5.815510 7.259599 2.916660 4.516688 3.565805 4.624289 4.839274 6.068307 5.349563 6.442020 7.443357 8.879962 7.719154 6.961238 2.474436 3.822528 1.404691 2.422015 0.000000 7.173041 5.057583 4.733342 3.352837 4.439400 3.154967 5.896990 4.467012 7.302421 7.302566 8.810064 6.845380 5.344063 4.554515 3.843120 2.489674 2.428009 1.402965 2.794018 0.000000 7.088293 7.388040 4.267675 5.081611 4.774995 5.039185 6.134503 6.494264 6.596626 7.518880 8.773717 9.138313 7.606165 6.940432 3.775265 4.304397 2.429765 2.799110 1.395695 2.420591 0.000000 7.687034 6.403380 5.017341 4.607958 5.129354 4.435658 6.582419 5.808031 7.477009 7.904358 9.387210 8.215200 6.505626 5.855382 4.311157 3.783577 2.805317 2.425656 2.420531 1.396133 1.399613 0.000000 2.465414 7.709744 2.337903 4.742413 2.135770 5.263993 1.128920 5.926088 3.232366 4.019722 3.128681 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25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 0.74952 1.22058 0.89587 1.08535 0.80048 0.25387 1.97555 1.97596 1.97601 0.01001 0.00977 0.00979 0.44229 0.44759 0.44634 0.13483 0.13220 0.13338 0.74953 1.22058 0.89588 1.08541 0.80021 0.25124 1.97439 1.97685 1.97627 0.01066 0.00920 0.00966 0.42840 0.45944 0.44939 0.13456 0.12184 0.12056 1.13243 0.85926 0.96898 0.84538 1.08223 1.27248 1.05824 0.30301 0.41256 0.30008 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4.681815 9.108040 3.327940 7.839759 7.128149 9.939830 1.105657 3.342285 4.118890 8.767943 5.807795 8.315196 7.085638 9.462061 7.259069 9.588573 8.567907 9.986440 9.566906 3.692527 3.073851 6.992330 7.741047 8.739952 7.781013 6.810760 6.311034 9.842898 10.447305 10.697345 1.788416 0.000000 9.276675 2.527293 10.560420 6.343278 8.965113 5.312608 9.811716 4.088240 9.041747 7.906605 10.916311 1.105600 3.379732 3.379818 9.434437 6.277738 8.840642 7.510412 9.938744 7.505946 9.930934 8.788210 10.759188 10.120826 4.356778 4.278536 8.180132 9.073296 9.958405 8.380285 7.728949 6.997037 10.909617 11.285654 11.730864 1.785297 1.785882 0.000000 8.768061 2.542616 8.216577 5.168266 7.384745 3.235017 8.663513 3.368818 8.156366 8.178266 10.668194 4.111363 1.106639 3.340177 7.219115 4.274694 6.095691 4.711534 6.744431 4.053194 6.309854 5.017706 9.330711 9.208286 4.346927 3.766364 7.067753 8.566860 8.693753 8.871735 8.413849 7.134010 10.989437 11.181022 11.160052 4.982511 4.365340 4.391782 0.000000 9.826302 2.527752 9.793527 6.268982 8.730607 4.524859 9.918016 4.101588 9.287402 8.953149 11.681723 3.359965 1.105791 3.375897 8.742913 5.616840 7.716702 6.303241 8.455905 5.739450 8.048181 6.733401 10.684179 10.388205 4.957608 4.396434 8.233318 9.558245 9.949805 9.584332 9.043815 7.912889 11.891361 12.159514 12.282830 4.381028 3.642147 3.223862 1.780931 0.000000 8.916511 2.540597 8.926098 5.863971 8.074960 3.759009 9.190552 3.334527 8.097323 8.237004 10.738936 3.360429 1.106007 4.106658 7.998794 5.070466 7.095782 5.781383 7.882780 5.415339 7.622892 6.450290 9.875733 9.813989 4.362949 3.233015 7.033645 8.280084 8.708319 9.025050 8.236780 7.278252 10.885060 11.346803 11.266112 4.368062 3.184195 3.692754 1.791926 1.784228 0.000000 7.469414 2.525725 8.365766 3.820287 6.484594 3.975887 7.423897 3.376085 7.801859 6.145435 9.172796 3.330815 4.101787 1.104919 7.105383 4.149223 6.523441 5.300196 7.628257 5.458194 7.733571 6.742124 8.422492 7.482514 3.139711 4.346569 7.005841 8.214591 8.658281 6.354470 6.456686 5.100085 9.479679 9.305422 9.977467 3.179423 4.353698 3.618595 4.370742 4.369522 4.975171 0.000000 8.983789 2.530159 9.374902 5.086742 7.752844 4.574584 8.852643 4.104025 9.088703 7.789753 10.764097 3.439007 3.330414 1.105639 8.136918 5.021690 7.272873 5.912615 8.178548 5.634466 7.977837 6.773975 9.780757 8.993410 4.314713 4.972844 8.178747 9.503414 9.875322 8.084216 8.070714 6.714724 11.079578 10.963506 11.509018 3.771267 4.438446 3.294347 3.588618 3.192615 4.361547 1.789887 0.000000 7.690257 2.527168 7.669162 3.575447 6.130920 3.269674 7.329940 3.294249 7.813569 6.747885 9.523867 4.113583 3.390529 1.105535 6.430228 3.422289 5.521243 4.188994 6.420464 3.982565 6.287679 5.168714 8.198246 7.510469 3.486787 4.339741 6.897830 8.378115 8.503722 7.089116 7.209624 5.645681 9.963788 9.737446 10.178787 4.363341 4.978022 4.410285 3.218961 3.742958 4.389701 1.781856 1.788219 0.000000 3.196795 5.911803 3.242456 1.771796 1.037059 3.697138 2.178285 4.430853 3.876692 3.353644 4.913336 7.178575 7.027729 5.724750 2.080220 2.446458 2.623343 2.796578 3.932926 4.150285 4.984031 5.073107 3.027523 2.531612 3.913471 5.042495 3.460491 4.832299 4.309121 3.731569 4.333259 2.756581 5.685385 5.116883 5.342977 6.930971 7.592911 8.078870 6.703151 7.952805 7.430096 5.468645 6.778416 5.188674 0.000000 6.214410 3.247615 5.551027 3.218328 4.878982 1.021885 6.107129 2.161563 5.468480 6.022787 8.105460 4.870896 3.273301 4.132604 4.629715 2.066102 3.743808 2.541008 4.647018 2.645338 4.712775 3.858616 6.674019 6.815343 2.999398 2.481631 4.373700 6.002335 5.913152 6.849965 6.362285 5.088961 8.493046 8.703758 8.484429 5.328928 4.980866 5.673273 2.828813 4.339491 3.394917 4.712179 4.992094 3.750915 4.396207 0.000000 6.304798 8.413605 2.388379 5.286930 3.824604 5.705170 4.827405 7.098437 6.096623 7.356490 7.619418 10.108927 8.605753 8.342042 2.557903 4.750823 2.149603 3.424230 1.094242 3.890985 2.183954 3.438412 4.519453 5.413777 7.206473 7.529009 5.659741 7.153806 5.698727 7.851924 8.226170 6.915583 8.531223 7.993901 7.406391 10.254100 10.379409 10.923238 7.807004 9.521107 8.882235 8.573167 9.213516 7.443920 4.348582 5.595812 0.000000 7.405249 4.193330 5.825632 3.710624 5.244674 2.668109 6.691092 3.876491 7.056787 7.254789 9.291211 6.100080 3.976398 4.076603 4.830842 2.652489 3.453882 2.179379 3.894135 1.096679 3.426148 2.167433 7.206147 7.186366 4.475160 4.604828 6.054441 7.812243 7.370748 7.848411 7.854766 6.257084 9.886302 9.701788 9.626085 6.572587 6.529196 6.634259 3.061267 4.707251 4.567338 4.780196 4.708562 3.181513 4.705812 2.372092 4.987602 0.000000 8.421099 8.424329 4.797892 6.298827 5.793990 6.104801 7.043905 7.574522 8.060240 9.160576 9.929261 10.287035 8.137692 8.245987 4.637299 5.450261 3.461218 3.942292 2.173212 3.431584 1.095223 2.182074 6.922562 7.569662 7.961642 8.081146 7.382657 9.050426 7.779598 9.685382 9.985097 8.495900 10.787003 10.313472 9.810524 10.654781 10.601445 10.922446 7.142452 8.880553 8.486458 8.741443 8.895535 7.239101 5.971160 5.710929 2.520156 4.336401 0.000000 8.853704 6.629187 6.104139 5.693097 6.325167 4.931942 7.769796 6.274407 8.438118 9.109494 10.616074 8.531872 6.056582 6.412161 5.472879 4.666795 3.957023 3.461976 3.436326 2.174629 2.185290 1.095286 7.985233 8.275872 6.863886 6.871736 7.530265 9.311877 8.452107 9.674278 9.821945 8.223812 11.347381 11.021080 10.732820 9.055787 8.904179 9.002776 4.987791 6.644260 6.524969 7.119469 6.879471 5.425600 6.099918 4.422410 4.354380 2.493511 2.525927 0.000000 0.2570912 0.1517046 0.1038020 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= 279 279 279 279 279 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 19306 NPrTT= 94072 LenC2= 16358 LenP2D= 48381. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 6.81D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 280 280 280 280 280 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1463.24278374087 -1463.16490789463 0.077875846241 -1463.64257139804 -0.477663503408 -1463.46434868331 0.178222714732 -1463.93435707926 -0.470008395956 -1463.99580941263 -0.061452333363 -1463.99807816232 -0.002268749695 -1463.99942896869 -0.001350806367 -1463.99960924906 -0.000180280373 -1463.99962491753 -0.000015668475 -1463.99962791466 -0.000002997127 -1463.99966375424 -0.000035839577 -1463.99966944986 -0.000005695616 -1463.99966924355 0.000000206304 -1463.99966950259 -0.000000259035 -1463.99966952565 -0.000000023059 -1463.99966952657 -0.000000000923 -1463.99966952667 -0.000000000104 -1463.99966952662 0.000000000053 -1463.99966953 19 1.458694934278e+03 -7.634224555826e+03 2.614564921418e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 277946 IEndB= 277946 NGot= 402653184 MDV= 402477435 LenX= 402477435 LenY= 402391730 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 9.28147189e-01 1.13087346e+00 2.09510696e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 14 14 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007233020 -0.002191657 -0.003748007 -0.008086939 0.000563548 0.002786984 -0.042862416 -0.028140708 -0.041008265 0.013306295 0.003425916 -0.067904535 -0.011045944 0.007444942 -0.008671127 0.013466105 0.003625939 -0.006013146 0.003214110 -0.002754331 -0.017849054 -0.013330998 0.014669317 -0.010083381 -0.006861392 -0.012279712 0.002842911 0.003609337 0.006281256 0.008960932 -0.007500823 0.007106016 -0.006754376 0.006032380 0.008814313 -0.006977053 0.005893318 0.000381113 0.010586486 -0.001463096 -0.012165534 -0.013975203 0.036864171 0.024360864 0.037323900 -0.017743026 0.002112187 0.061398589 -0.011022993 0.003497589 -0.004380763 0.009591478 0.008106851 0.000409771 -0.009132804 -0.003161506 -0.002066709 0.006487405 0.000859862 0.002413002 -0.004946841 -0.008520091 0.004382180 0.006531823 -0.007648402 0.006077369 0.009970687 0.001266802 0.010698349 -0.001939678 -0.002480567 0.002711445 -0.001636390 -0.004707192 0.011020131 0.001110366 -0.003595332 -0.001647789 0.000186318 -0.002140711 0.002312342 -0.003191440 0.001724466 0.002444359 -0.001010939 -0.001151180 -0.000609038 0.002733488 0.003160800 -0.000958248 -0.001415192 0.002077919 0.002988572 0.002297821 -0.001486540 0.003786737 -0.002868260 0.002354173 0.000442341 0.002203786 0.002881850 -0.001806633 -0.001418096 -0.001043126 -0.002640918 -0.000400971 0.000815592 -0.002665224 -0.001159144 0.003591917 0.001623835 0.003128964 0.000801970 -0.000251642 -0.001442648 -0.003774178 0.003082383 0.002765730 -0.000751322 0.001921373 -0.000592794 0.003128825 0.002689406 0.002674154 -0.000616665 0.001342781 0.004189263 -0.000070301 -0.000371141 0.000141498 -0.003630284 0.002591450 0.007664655 -0.001622597 0.005036161 -0.004642527 -0.004495332 0.005507372 -0.000656048 0.000730743 -0.000808160 0.004192805 0.000566862 -0.000110522 -0.001603253 -0.003103902 0.001880020 0.002485675 -0.002820461 0.002039754 0.067904535 0.011757355 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1464.03172486808 -1464.03175375222 -0.000028884145 -1464.03175334902 0.000000403202 -1464.03175384850 -0.000000499479 -1464.03175387402 -0.000000025521 -1464.03175388286 -0.000000008842 -1464.03175388341 -0.000000000546 -1464.03175388347 -0.000000000066 -1464.03175388353 -0.000000000054 -1464.03175388 9 1.457556540584e+03 -7.638671978430e+03 2.617501695357e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 277946 IEndB= 277946 NGot= 402653184 MDV= 402477435 LenX= 402477435 LenY= 402391730 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -65.448133 -65.424460 -18.750901 -18.710453 -14.048251 -14.003571 -10.018347 -9.983872 -9.938898 -9.931568 -9.927118 -9.925117 -9.921289 -9.918111 -9.911225 -9.898015 -9.885753 -9.882518 -9.877813 -9.863139 -9.858613 -9.858449 -5.069522 -5.045764 -3.480274 -3.479733 -3.479495 -3.456392 -3.456014 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1.349822 1.657683 1.865987 1.866284 1.525112 2.021874 1.760656 1.819081 1.955908 1.892429 1.614120 2.091457 2.086194 2.197222 1.912924 2.219077 2.670094 2.334270 2.352249 2.492339 2.428576 2.457810 2.333143 2.167029 2.477435 2.058660 2.077678 2.470589 2.405114 2.961469 2.079560 2.106537 2.190786 2.149781 2.457228 2.425506 2.388318 2.415268 2.589407 2.499351 2.362559 2.714693 2.766400 2.907771 2.949380 2.823440 2.844231 2.827997 2.860911 2.811721 2.836301 3.026534 3.006515 2.798845 2.909117 2.862875 2.771924 2.795269 2.859735 2.743690 2.718376 2.704435 2.800068 2.791604 2.769168 2.800980 2.595349 2.637462 2.618877 2.686673 2.633563 2.638497 2.626634 2.724450 2.709560 2.692300 2.716909 2.828006 2.634422 2.687572 2.699372 2.851554 2.850536 2.744219 2.783682 2.843791 2.727719 2.794908 2.695758 3.762502 3.754086 3.001924 5.139914 5.234471 9.679200 9.679747 9.683869 9.676570 9.721320 9.727099 22.165341 22.160992 57.411941 57.408284 57.398432 57.401085 57.399058 57.397371 57.394782 57.392256 57.393188 57.396410 57.394875 57.394221 57.394249 57.394300 57.399058 57.382730 80.073008 80.073418 105.844410 105.842814 369.841216 369.846454 1.457556540584D+03 PT28464.600S Fri Mar 9 02:09:57 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Si Si O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H 1.300622 1.325935 -0.234639 -0.201575 -0.370127 -0.367347 -0.729346 -0.754647 -1.024715 -1.037672 -1.027334 -1.034670 -1.034321 -1.067907 0.115127 0.096120 0.117448 0.189445 -0.374330 -0.387620 -0.232570 -0.228994 0.270268 0.236479 0.266454 0.234905 0.238853 0.234652 0.249670 0.234631 0.241089 0.230961 0.234804 0.235628 0.242479 0.245774 0.235892 0.239173 0.228057 0.243479 0.237243 0.285903 0.246032 0.229357 0.319867 0.309843 0.270224 0.246223 0.238455 0.236720 0.00000 -14.00357 -10.01835 -9.98387 -9.93890 -9.93157 -9.92712 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1.20977 1.22460 1.24283 1.28407 1.30675 1.31370 1.32514 1.41849 1.45769 1.48428 1.71422 1.75904 4.99197 4.99854 5.01988 5.02520 5.03523 5.05982 5.59286 5.61984 22.28601 22.50181 22.56124 22.56443 22.57610 22.58125 22.59003 22.59280 22.59935 22.60582 22.60974 22.62614 22.62821 22.67049 22.69547 22.77618 31.46781 31.52608 41.56114 41.59518 142.94738 142.97483 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 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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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 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 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 0.74954 1.22057 0.89619 1.08532 0.80109 0.30379 1.97496 1.97407 1.97513 0.01026 0.01084 0.01024 0.43983 0.42666 0.43972 0.12449 0.14259 0.13985 0.74954 1.22057 0.89615 1.08539 0.80079 0.30508 1.97362 1.97531 1.97537 0.01111 0.01001 0.01010 0.42047 0.44533 0.44286 0.14015 0.13437 0.14041 1.13251 0.85922 0.96897 0.86572 1.08334 1.18080 1.11421 0.27605 0.43026 0.39024 1.13247 0.85924 0.96174 0.89031 1.12405 1.20660 1.05901 0.41875 0.39308 0.28536 1.15920 0.83108 0.82554 0.73235 1.01017 1.02563 1.06384 0.18343 0.24754 0.29042 1.15919 0.83114 0.82650 0.71235 1.08724 0.99939 1.01251 0.34882 0.18169 0.19326 1.17423 0.81434 0.70347 0.82602 0.83067 0.92135 0.92286 0.13522 0.18782 0.22196 1.17423 0.81435 0.70330 0.83040 0.95225 0.76793 0.95362 0.21700 0.08088 0.23742 1.17417 0.81444 0.70315 0.83333 0.90883 0.90515 0.93556 0.23874 0.22043 0.28920 1.17417 0.81444 0.70064 0.84222 0.93173 0.91241 0.90639 0.27407 0.24652 0.23441 1.17418 0.81446 0.70280 0.83228 0.93111 0.91007 0.90599 0.27588 0.24231 0.23043 1.17417 0.81446 0.70280 0.83312 0.91044 0.93284 0.90780 0.23779 0.27465 0.22505 1.17417 0.81446 0.70215 0.83291 0.91240 0.91190 0.92334 0.25695 0.23736 0.25792 1.17416 0.81446 0.70342 0.83124 0.90844 0.91482 0.92947 0.22108 0.24146 0.26588 1.17449 0.81394 0.78237 0.28659 0.87743 0.82141 0.79893 0.07565 0.12295 0.12382 1.17452 0.81393 0.78485 0.29171 0.77631 0.89234 0.81912 0.13264 0.10763 0.04064 1.17440 0.81378 0.75269 0.51961 0.89296 0.91008 0.77951 -0.12849 -0.03615 0.20052 1.17434 0.81381 0.74797 0.48790 0.91353 0.88452 0.80450 -0.19061 -0.05019 0.22526 1.17441 0.81397 0.75655 0.56461 0.96169 0.90078 0.74195 0.15898 0.06782 0.21165 1.17439 0.81400 0.75168 0.54751 0.92495 0.91426 0.77317 0.17254 0.06653 0.24879 1.17442 0.81413 0.75672 0.53183 0.91138 0.93509 0.75793 -0.03666 0.15449 0.22992 1.17442 0.81413 0.75636 0.52410 0.92852 0.91405 0.76242 0.07539 0.05451 0.23360 0.50083 0.22860 0.50812 0.25661 0.50058 0.22476 0.50749 0.24942 0.50307 0.26079 0.50359 0.26816 0.50188 0.24617 0.50325 0.26686 0.50323 0.26973 0.50079 0.23103 0.50279 0.26481 0.50322 0.26545 0.50282 0.25800 0.50233 0.25638 0.50287 0.26225 0.50209 0.25881 0.50341 0.26985 0.50222 0.25150 0.50279 0.26168 0.50201 0.25079 0.50263 0.26337 0.50262 0.25636 0.46808 0.16275 0.49277 0.17780 0.50859 0.20642 0.51572 0.23979 0.51508 0.24834 0.51539 0.25021 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Si Si O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H 1.274862 1.263382 -0.301306 -0.330618 -0.369189 -0.352070 -0.737950 -0.731391 -1.023004 -1.037000 -1.019515 -1.013130 -1.023559 -1.004434 0.122418 0.166323 0.121096 0.188968 -0.352404 -0.387810 -0.229247 -0.237500 0.270571 0.235272 0.274659 0.243083 0.236135 0.228250 0.251950 0.229894 0.227046 0.268176 0.232398 0.231334 0.239188 0.241296 0.234878 0.239100 0.226748 0.246275 0.235528 0.247196 0.234002 0.241015 0.369171 0.329436 0.284990 0.244489 0.236587 0.234407 0.00000 2.26725454e+00 5.15131942e-01 6.58486128e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.7628 1.3093 1.6737 6.1421 -150.2300 -139.0412 -148.5218 -5.9568 11.2937 -0.0591 -4.2991 6.8898 -2.5908 -5.9568 11.2937 -0.0591 138.7963 -241.2997 -124.6003 29.2208 -23.8794 -51.5985 18.7025 -52.9903 -16.6968 -3.8070 -8539.3730 -4746.8449 -1209.2564 -63.8752 -618.8190 -46.2194 188.3232 -636.3396 288.9031 -2280.6110 -1639.4883 -1048.7597 114.8734 -215.1406 -10.5181 0 -1464.0317539 4.693E-9 1.053E-5 -3.1962468,5.1224178,-1.926171,-4.4287009,8.396585,-0.0439147 C01 [X(C16H28N2O2Si2)] 2.2672545 0.5151319 0.6584861 @ 0.000036808 -0.000010426 -0.000005917 0.000008084 0.000003294 -0.000018996 -0.000012928 -0.000001036 0.000010572 0.000014140 -0.000002587 -0.000004951 -0.000026914 -0.000024858 0.000027938 -0.000017423 -0.000020318 -0.000018362 -0.000002758 0.000020701 0.000020718 -0.000000125 0.000010011 0.000007188 0.000020921 -0.000013676 -0.000027540 -0.000009304 0.000001140 -0.000001289 -0.000004439 0.000008924 0.000005906 0.000011755 -0.000011500 -0.000004610 -0.000005376 -0.000009937 -0.000001678 -0.000025182 -0.000009169 0.000006458 0.000006702 0.000001556 -0.000032640 0.000011378 -0.000005250 0.000034489 -0.000013261 0.000014902 0.000007688 -0.000002096 0.000009283 -0.000010745 0.000013092 -0.000020400 0.000000608 -0.000001262 0.000000876 -0.000001032 -0.000004357 0.000006921 0.000001503 -0.000005293 -0.000005467 0.000004156 -0.000005529 0.000011414 -0.000012132 -0.000008211 -0.000004602 -0.000010174 -0.000001931 0.000008155 -0.000000885 0.000005461 -0.000011503 0.000005239 -0.000002450 0.000012583 0.000011837 -0.000006612 0.000004640 -0.000001250 -0.000005107 0.000008365 -0.000001019 0.000003961 -0.000000752 0.000001914 -0.000004484 -0.000000173 0.000000564 -0.000002641 0.000004438 -0.000000106 0.000002878 0.000000524 -0.000005371 0.000009209 -0.000000904 -0.000001215 0.000002631 0.000007988 -0.000003933 0.000001659 -0.000002530 0.000002499 0.000001565 -0.000005944 -0.000000352 -0.000001786 -0.000005374 0.000000556 0.000003663 0.000001550 -0.000001830 -0.000001517 0.000001716 0.000001712 -0.000005051 -0.000004016 -0.000000752 0.000013615 -0.000007386 -0.000000964 0.000005081 0.000003026 0.000005036 0.000008054 0.000001059 0.000006292 0.000019875 0.000013452 -0.000008496 -0.000001288 0.000017391 0.000005833 -0.000007521 0.000007600 0.000001943 -0.000005507 -0.000006226 0.000002998 -0.000006308 0.000000798 -0.000001584 -0.000003872 0.000001724 0.000004178 308.35439999999977 AuxInfo=1/0/N:9,10,11,12,13,14,21,22,19,20,7,8,17,18,15,16,5,6,3,4,1,2/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:50SiSiO1O1NNCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s5;s2s6;s1;s1;s1;s2;s2;s2;s3s5;s4s6;s15;s16s17;s17;s18;s19;s20s21;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s5;s6;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000261112 EM64L-G09RevD.01 9-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C16H28N2O2Si2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 308.35439999999977 0 1 AuxInfo=1/0/N:9,10,11,12,13,14,21,22,19,20,7,8,17,18,15,16,5,6,3,4,1,2/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:50SiSiO1O1NNCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s5;s2s6;s1;s1;s1;s2;s2;s2;s3s5;s4s6;s15;s16s17;s17;s18;s19;s20s21;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s5;s6;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6061.inp" -scrdir="/scratch/" chk=000261112-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000261112 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 28 28 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 27.9769284 27.9769284 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000168 0.000036 0.109511 0.022319 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.441677e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2099.5819629049 292 664 292 91 91 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 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.35439999999977 AuxInfo=1/0/N:9,10,11,12,13,14,21,22,19,20,7,8,17,18,15,16,5,6,3,4,1,2/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:50SiSiO1O1NNCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s5;s2s6;s1;s1;s1;s2;s2;s2;s3s5;s4s6;s15;s16s17;s17;s18;s19;s20s21;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s5;s6;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.551489 0.000000 4.130494 8.196701 0.000000 4.193353 4.161688 4.602145 0.000000 2.864344 6.760734 2.330002 2.717323 0.000000 5.549240 2.869285 5.401176 2.318285 4.321315 0.000000 1.942533 7.789478 2.842435 3.802544 1.472305 5.496174 0.000000 5.756328 1.944198 6.523872 2.852033 5.155629 1.475536 6.104161 0.000000 1.912811 7.248760 3.969183 4.518173 3.478248 5.047316 3.134258 5.317321 0.000000 1.916027 6.502152 5.508089 3.656987 3.610668 5.157441 3.140744 4.942358 3.140669 0.000000 1.916715 9.361564 5.302696 6.047639 4.443275 7.457232 3.117768 7.588855 3.149068 3.147323 0.000000 8.230044 1.913394 9.605497 5.480327 8.027101 4.443478 8.832030 3.113768 7.947701 6.910333 9.872199 0.000000 8.824416 1.917324 8.769383 5.384474 7.759980 3.488325 8.936912 3.132819 8.218862 8.053175 10.686809 3.143380 0.000000 7.887258 1.910422 8.352922 4.007674 6.695693 3.589030 7.779070 3.132127 7.992945 6.738326 9.681049 3.159019 3.140783 0.000000 3.815777 7.067680 1.279678 3.363308 1.372966 4.350156 2.482701 5.468864 3.850117 4.804963 5.317117 8.509140 7.745834 7.114349 0.000000 4.847898 3.854325 4.420755 1.283046 3.127653 1.378016 4.417393 2.509803 4.698939 4.610082 6.754968 5.427826 4.659140 3.985193 3.241703 0.000000 5.063050 6.357103 2.424935 3.190862 2.483369 3.657495 3.864140 5.005669 4.893276 5.701518 6.721082 8.006827 6.769156 6.332791 1.526751 2.609644 0.000000 5.462322 5.002567 3.726134 2.470035 3.137851 2.436529 4.590035 3.839813 5.225526 5.656963 7.290386 6.730245 5.377974 4.993634 2.663301 1.512136 1.432525 0.000000 6.253576 7.418595 2.788057 4.549465 3.649484 4.783765 4.891803 6.213091 6.004816 7.059035 7.769460 9.162097 7.562124 7.332381 2.465275 3.875739 1.421229 2.448431 0.000000 6.878621 5.003904 4.845567 3.559819 4.523185 2.907514 5.987413 4.307563 6.540499 6.983770 8.713293 6.874891 4.933649 4.904138 3.924892 2.492278 2.463708 1.424881 2.797633 0.000000 7.514993 7.418078 4.175964 5.218781 4.890402 5.042969 6.216812 6.510904 7.174613 8.151052 9.109066 9.264240 7.256916 7.269323 3.799508 4.355208 2.475639 2.847135 1.407934 2.434358 0.000000 7.789097 6.317757 5.040263 4.816109 5.247659 4.264393 6.685005 5.684749 7.412815 8.120615 9.533514 8.206793 6.010167 6.150943 4.378327 3.813368 2.861918 2.474025 2.438392 1.408581 1.412921 0.000000 2.532617 8.661700 2.360685 4.703475 2.087464 6.191167 1.105605 6.925369 3.368386 4.089382 3.252015 9.764817 9.674685 8.709166 2.533333 5.127580 4.047354 5.037394 4.822587 6.386780 6.215910 6.893390 0.000000 2.538050 8.192108 3.679713 4.132184 2.116448 6.117139 1.108426 6.645747 4.089601 3.300640 3.334897 9.190176 9.464154 7.955887 3.252071 4.954347 4.505202 5.173265 5.484672 6.523305 6.766023 7.216650 1.789985 0.000000 5.051519 2.533474 6.381403 2.369785 4.707157 2.083738 5.494822 1.105336 4.918659 3.998470 6.834128 3.352235 4.083134 3.269871 5.286838 2.559574 5.071293 4.054612 6.395864 4.776587 6.871501 6.174276 6.414240 5.925901 0.000000 5.835492 2.548874 6.787474 3.669298 5.626748 2.119190 6.449192 1.107901 5.092819 5.129449 7.589322 3.240090 3.400848 4.089617 5.870270 3.261482 5.522784 4.479660 6.704486 4.974410 7.043259 6.282857 7.199129 7.102040 1.785735 0.000000 2.524687 6.278776 3.824847 3.782042 3.239429 3.994805 3.379090 4.335347 1.105792 3.306095 4.106703 7.094806 7.154866 7.093422 3.475097 3.769941 4.225673 4.350270 5.397518 5.602455 6.447357 6.540972 3.750954 4.364614 4.070965 4.114910 0.000000 2.531487 7.513735 5.044180 5.259976 4.531341 5.591442 4.105078 5.617764 1.105993 3.407524 3.343205 7.968580 8.505801 8.428163 4.943630 5.453417 5.917314 6.125120 7.038031 7.390415 8.158089 8.319874 4.354927 4.967787 5.214671 5.212905 1.789714 0.000000 2.526245 8.048632 3.496148 5.180805 3.677047 5.632428 3.289774 6.106662 1.104979 4.098648 3.396676 8.869450 8.859647 8.781393 3.734369 5.216693 4.869052 5.449076 5.778105 6.728161 6.995779 7.418054 3.152414 4.322187 5.817247 5.876811 1.784620 1.793396 0.000000 2.533907 7.093783 6.055487 4.148297 4.027797 5.932285 3.403709 5.705029 4.102162 1.106163 3.302226 7.453196 8.745598 7.078482 5.341573 5.259717 6.269431 6.267734 7.592346 7.579346 8.695284 8.690800 4.372518 3.191289 4.685976 6.013752 4.347054 4.387894 4.968714 0.000000 2.532777 6.591391 6.324129 4.384781 4.584679 5.527015 4.108716 5.066551 3.314426 1.106207 3.432890 6.718087 8.159767 7.049441 5.680665 5.232154 6.532119 6.388572 7.903837 7.669521 8.960548 8.860228 4.965089 4.343901 4.140299 5.058523 3.527087 3.212413 4.354962 1.787311 0.000000 2.527205 5.466086 5.337160 2.647305 3.283429 4.170309 3.289538 3.951222 3.399484 1.106180 4.101790 6.013293 7.026554 5.652341 4.433361 3.640297 5.070894 4.812641 6.474301 6.071699 7.448959 7.277913 4.324373 3.508454 2.984122 4.281473 3.195269 3.798000 4.373097 1.789616 1.792534 0.000000 2.531398 9.549459 6.197444 6.600676 5.312573 7.841479 4.091689 7.794976 3.395908 3.352983 1.105951 9.860082 10.907466 10.009002 6.183713 7.300180 7.524807 7.974512 8.627713 9.384129 9.935538 10.279463 4.289608 4.338977 7.028788 7.673958 4.386720 3.219100 3.762286 3.561135 3.272518 4.390372 0.000000 2.537366 9.778731 5.775041 6.319552 4.712711 7.984302 3.305941 8.102136 4.111613 3.379429 1.106008 10.282087 11.203766 9.904841 5.720426 7.169661 7.125619 7.706490 8.160662 9.127560 9.504058 9.940168 3.507916 3.144917 7.261512 8.219852 4.975027 4.374621 4.389390 3.161189 3.786888 4.353258 1.786372 0.000000 2.532248 10.053265 5.044545 6.632332 4.684546 7.935174 3.341105 8.216092 3.337396 4.108516 1.105690 10.669452 11.253723 10.413049 5.324929 7.204834 6.800516 7.545268 7.698226 8.952562 9.074590 9.641523 3.096066 3.680026 7.556041 8.179034 4.365556 3.594206 3.214612 4.334327 4.424880 4.968806 1.787591 1.788879 0.000000 7.765154 2.531941 9.558296 5.307086 7.800572 4.718518 8.464832 3.312979 7.680414 6.276170 9.307930 1.105565 4.106851 3.380649 8.448574 5.509162 8.113552 6.922476 9.358228 7.252926 9.598371 8.631976 9.450763 8.734471 3.177040 3.498261 6.933504 7.663456 8.671879 6.721222 6.031167 5.443793 9.253430 9.645754 10.175576 0.000000 8.342376 2.534243 9.778560 5.968830 8.354564 4.681815 9.108040 3.327940 7.839759 7.128149 9.939830 1.105658 3.342286 4.118890 8.767943 5.807794 8.315197 7.085639 9.462062 7.259069 9.588573 8.567907 9.986440 9.566907 3.692528 3.073851 6.992330 7.741047 8.739951 7.781013 6.810760 6.311033 9.842897 10.447305 10.697345 1.788415 0.000000 9.276675 2.527293 10.560420 6.343279 8.965113 5.312608 9.811717 4.088240 9.041747 7.906605 10.916311 1.105600 3.379732 3.379818 9.434438 6.277738 8.840643 7.510412 9.938744 7.505946 9.930934 8.788210 10.759188 10.120826 4.356779 4.278536 8.180133 9.073297 9.958405 8.380285 7.728949 6.997038 10.909617 11.285655 11.730865 1.785297 1.785882 0.000000 8.768061 2.542616 8.216577 5.168266 7.384745 3.235017 8.663513 3.368818 8.156365 8.178266 10.668194 4.111363 1.106639 3.340176 7.219115 4.274693 6.095691 4.711534 6.744431 4.053194 6.309854 5.017706 9.330711 9.208286 4.346927 3.766363 7.067753 8.566860 8.693753 8.871734 8.413848 7.134010 10.989436 11.181022 11.160052 4.982511 4.365340 4.391782 0.000000 9.826302 2.527752 9.793527 6.268983 8.730608 4.524859 9.918016 4.101588 9.287402 8.953150 11.681723 3.359964 1.105791 3.375897 8.742913 5.616840 7.716703 6.303242 8.455905 5.739450 8.048181 6.733401 10.684180 10.388205 4.957608 4.396434 8.233318 9.558246 9.949805 9.584332 9.043815 7.912889 11.891361 12.159514 12.282831 4.381028 3.642148 3.223861 1.780931 0.000000 8.916511 2.540597 8.926097 5.863972 8.074960 3.759009 9.190553 3.334527 8.097323 8.237005 10.738936 3.360429 1.106007 4.106659 7.998794 5.070466 7.095782 5.781383 7.882780 5.415339 7.622892 6.450290 9.875734 9.813989 4.362949 3.233015 7.033645 8.280085 8.708319 9.025050 8.236780 7.278252 10.885060 11.346804 11.266113 4.368062 3.184196 3.692754 1.791927 1.784229 0.000000 7.469414 2.525725 8.365767 3.820288 6.484594 3.975888 7.423898 3.376085 7.801859 6.145436 9.172796 3.330815 4.101787 1.104919 7.105383 4.149223 6.523442 5.300197 7.628258 5.458194 7.733571 6.742124 8.422493 7.482514 3.139712 4.346570 7.005842 8.214592 8.658281 6.354470 6.456686 5.100085 9.479679 9.305423 9.977467 3.179423 4.353699 3.618596 4.370742 4.369522 4.975172 0.000000 8.983789 2.530159 9.374902 5.086742 7.752844 4.574584 8.852644 4.104025 9.088703 7.789754 10.764097 3.439006 3.330414 1.105639 8.136918 5.021690 7.272873 5.912615 8.178549 5.634465 7.977837 6.773975 9.780757 8.993410 4.314714 4.972844 8.178748 9.503415 9.875322 8.084216 8.070714 6.714724 11.079577 10.963507 11.509018 3.771267 4.438446 3.294347 3.588618 3.192614 4.361547 1.789887 0.000000 7.690257 2.527168 7.669163 3.575448 6.130921 3.269675 7.329941 3.294249 7.813569 6.747886 9.523868 4.113583 3.390529 1.105535 6.430229 3.422289 5.521244 4.188995 6.420465 3.982565 6.287680 5.168714 8.198247 7.510469 3.486788 4.339740 6.897831 8.378116 8.503722 7.089116 7.209624 5.645681 9.963788 9.737447 10.178787 4.363341 4.978022 4.410284 3.218961 3.742958 4.389701 1.781856 1.788219 0.000000 3.196794 5.911803 3.242456 1.771796 1.037059 3.697138 2.178285 4.430853 3.876692 3.353644 4.913336 7.178575 7.027728 5.724750 2.080221 2.446458 2.623343 2.796579 3.932926 4.150285 4.984031 5.073108 3.027523 2.531612 3.913470 5.042496 3.460492 4.832300 4.309121 3.731569 4.333259 2.756581 5.685385 5.116884 5.342977 6.930971 7.592911 8.078870 6.703151 7.952805 7.430096 5.468645 6.778416 5.188674 0.000000 6.214410 3.247615 5.551027 3.218329 4.878983 1.021885 6.107130 2.161563 5.468480 6.022788 8.105460 4.870896 3.273301 4.132605 4.629715 2.066101 3.743808 2.541009 4.647018 2.645338 4.712775 3.858617 6.674019 6.815344 2.999398 2.481631 4.373701 6.002335 5.913152 6.849965 6.362285 5.088961 8.493045 8.703758 8.484429 5.328929 4.980866 5.673273 2.828813 4.339491 3.394917 4.712180 4.992094 3.750916 4.396207 0.000000 6.304798 8.413605 2.388379 5.286930 3.824605 5.705171 4.827405 7.098437 6.096623 7.356491 7.619418 10.108927 8.605752 8.342042 2.557903 4.750823 2.149603 3.424230 1.094242 3.890985 2.183953 3.438412 4.519454 5.413777 7.206473 7.529010 5.659741 7.153806 5.698728 7.851924 8.226170 6.915583 8.531223 7.993902 7.406391 10.254101 10.379409 10.923238 7.807004 9.521107 8.882235 8.573168 9.213516 7.443921 4.348582 5.595812 0.000000 7.405249 4.193329 5.825632 3.710624 5.244675 2.668109 6.691093 3.876491 7.056787 7.254790 9.291211 6.100080 3.976397 4.076603 4.830842 2.652489 3.453883 2.179379 3.894136 1.096680 3.426148 2.167433 7.206148 7.186367 4.475160 4.604827 6.054442 7.812244 7.370748 7.848411 7.854766 6.257084 9.886302 9.701789 9.626085 6.572587 6.529196 6.634259 3.061267 4.707250 4.567338 4.780197 4.708561 3.181513 4.705813 2.372092 4.987602 0.000000 8.421099 8.424329 4.797892 6.298827 5.793990 6.104801 7.043905 7.574521 8.060240 9.160576 9.929261 10.287035 8.137691 8.245987 4.637298 5.450261 3.461218 3.942291 2.173212 3.431583 1.095223 2.182074 6.922563 7.569662 7.961641 8.081146 7.382657 9.050426 7.779597 9.685382 9.985097 8.495900 10.787003 10.313472 9.810524 10.654781 10.601445 10.922445 7.142452 8.880553 8.486458 8.741443 8.895535 7.239101 5.971160 5.710929 2.520156 4.336401 0.000000 8.853703 6.629187 6.104139 5.693097 6.325167 4.931942 7.769796 6.274406 8.438117 9.109494 10.616074 8.531872 6.056581 6.412161 5.472878 4.666794 3.957023 3.461975 3.436326 2.174628 2.185290 1.095286 7.985233 8.275871 6.863885 6.871735 7.530265 9.311877 8.452106 9.674278 9.821944 8.223811 11.347380 11.021080 10.732820 9.055787 8.904179 9.002775 4.987790 6.644260 6.524968 7.119469 6.879471 5.425600 6.099917 4.422409 4.354380 2.493511 2.525927 0.000000 C16H28N2O2Si2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.35439999999977 AuxInfo=1/0/N:9,10,11,12,13,14,21,22,19,20,7,8,17,18,15,16,5,6,3,4,1,2/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:50SiSiO1O1NNCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1s5;s2s6;s1;s1;s1;s2;s2;s2;s3s5;s4s6;s15;s16s17;s17;s18;s19;s20s21;s7;s7;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s5;s6;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2570912 0.1517046 0.1038020 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= 19306 NPrTT= 94072 LenC2= 16358 LenP2D= 48381. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 6.81D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 280 280 280 280 280 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1463.30434260835 -1462.94077149406 0.363571114296 -1463.48365279029 -0.542881296233 -1461.14573244126 2.337920349024 -1463.85707316145 -2.711340720184 -1463.89424776046 -0.037174599011 -1464.00843985233 -0.114192091874 -1464.02592469238 -0.017484840047 -1464.03076299791 -0.004838305528 -1464.03121124932 -0.000448251413 -1464.03122823353 -0.000016984212 -1464.03123388574 -0.000005652207 -1464.03167931471 -0.000445428969 -1464.03168446114 -0.000005146430 -1464.03168397027 0.000000490870 -1464.03168455488 -0.000000584616 -1464.03168458127 -0.000000026390 -1464.03168458260 -0.000000001325 -1464.03168458301 -0.000000000407 -1464.03168458304 -0.000000000029 -1464.03168458305 -0.000000000010 -1464.03168458 21 1.457556929438e+03 -7.638672645814e+03 2.617502068888e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 278434 IEndB= 278434 NGot= 402653184 MDV= 402476947 LenX= 402476947 LenY= 402391242 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 402652388 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 153 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.83D-14 1.00D-09 XBig12= 4.70D+02 7.93D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.83D-14 1.00D-09 XBig12= 1.52D+02 2.46D+00. 150 vectors produced by pass 2 Test12= 1.83D-14 1.00D-09 XBig12= 4.09D-01 6.49D-02. 150 vectors produced by pass 3 Test12= 1.83D-14 1.00D-09 XBig12= 1.07D-04 7.27D-04. 81 vectors produced by pass 4 Test12= 1.83D-14 1.00D-09 XBig12= 1.74D-08 1.42D-05. 4 vectors produced by pass 5 Test12= 1.83D-14 1.00D-09 XBig12= 2.98D-12 1.17D-07. 2 vectors produced by pass 6 Test12= 1.83D-14 1.00D-09 XBig12= 1.39D-15 3.77D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 687 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 251.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 286.457 -5.645 292.698 -8.122 9.520 176.091 469.681 -3.250 492.998 -16.384 43.869 322.813 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8332.799S Fri Mar 9 02:45:00 2018 -65.44813 -65.42446 -18.75089 -18.71045 -14.04824 -14.00357 -10.01834 -9.98386 -9.93889 -9.93156 -9.92712 -9.92511 -9.92129 -9.91811 -9.91122 -9.89800 -9.88575 -9.88251 -9.87782 -9.86314 -9.85862 -9.85845 -5.06952 -5.04576 -3.48027 -3.47973 -3.47949 -3.45639 -3.45601 -3.45584 -0.96106 -0.92237 -0.85879 -0.81807 -0.79166 -0.70811 -0.69695 -0.66312 -0.64204 -0.63713 -0.62315 -0.61864 -0.61398 -0.60032 -0.59751 -0.57779 -0.55807 -0.54702 -0.50992 -0.50317 -0.46274 -0.44383 -0.43399 -0.42724 -0.42145 -0.40854 -0.39960 -0.39170 -0.38458 -0.38036 -0.37366 -0.37028 -0.36659 -0.35988 -0.35813 -0.35603 -0.35427 -0.34871 -0.34826 -0.34647 -0.34512 -0.34465 -0.33548 -0.33346 -0.32730 -0.32663 -0.32462 -0.31473 -0.30752 -0.29539 -0.27688 -0.27349 -0.27075 -0.25362 -0.25019 -0.24336 -0.23578 -0.22245 -0.21990 -0.18657 -0.18336 -0.07782 -0.05950 -0.02087 0.01305 0.02733 0.04824 0.05302 0.05617 0.06789 0.06996 0.07647 0.08104 0.08336 0.09081 0.09226 0.10548 0.11011 0.11435 0.11442 0.12379 0.12747 0.13055 0.13756 0.14117 0.14467 0.14854 0.15901 0.16305 0.16485 0.16784 0.16858 0.17266 0.17615 0.17803 0.18696 0.18907 0.18977 0.19359 0.19548 0.19801 0.19922 0.20265 0.21291 0.21526 0.22335 0.22534 0.22965 0.23828 0.24025 0.24664 0.25271 0.25565 0.25976 0.26384 0.26804 0.27113 0.27507 0.27726 0.27898 0.28542 0.28957 0.29739 0.29809 0.30647 0.31113 0.31719 0.32501 0.32893 0.33661 0.33916 0.34732 0.35233 0.35707 0.36648 0.36899 0.37140 0.38416 0.38958 0.39640 0.39979 0.40477 0.41087 0.41337 0.42297 0.42737 0.43234 0.44124 0.44824 0.45179 0.45933 0.47180 0.47541 0.48626 0.49178 0.49766 0.50927 0.51217 0.51406 0.51652 0.53548 0.53982 0.55495 0.57292 0.57905 0.58515 0.60590 0.61817 0.62488 0.64099 0.65606 0.66302 0.69145 0.70761 0.72303 0.73096 0.74447 0.79199 0.81527 0.82813 0.84409 0.84482 0.86847 0.87516 0.87840 0.88952 0.90056 0.90971 0.92758 0.94197 0.94410 0.94523 0.95800 0.97644 0.98748 1.00085 1.00595 1.02329 1.03912 1.04377 1.05157 1.05549 1.06463 1.08493 1.08884 1.09406 1.09940 1.10955 1.11410 1.11645 1.12641 1.13040 1.13323 1.14162 1.14978 1.16288 1.16674 1.16959 1.19507 1.20685 1.20979 1.22460 1.24286 1.28407 1.30677 1.31369 1.32513 1.41849 1.45773 1.48426 1.71423 1.75904 4.99198 4.99853 5.01988 5.02521 5.03523 5.05982 5.59286 5.61985 22.28601 22.50181 22.56125 22.56444 22.57611 22.58125 22.59004 22.59280 22.59936 22.60583 22.60974 22.62614 22.62821 22.67050 22.69548 22.77619 31.46782 31.52608 41.56114 41.59519 142.94738 142.97483 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Si Si O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H 1.275279 1.263297 -0.301345 -0.330585 -0.369317 -0.351971 -0.738006 -0.731471 -1.023095 -1.037133 -1.019635 -1.013072 -1.023515 -1.004406 0.122539 0.166350 0.121130 0.188984 -0.352419 -0.387795 -0.229266 -0.237515 0.270517 0.235249 0.274704 0.243097 0.236116 0.228246 0.251941 0.229910 0.227062 0.268184 0.232414 0.231351 0.239203 0.241279 0.234876 0.239076 0.226743 0.246267 0.235522 0.247190 0.233996 0.241020 0.369134 0.329411 0.284974 0.244482 0.236601 0.234402 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Si Si O O N N C C C C C C C C C C C C C C C C 1.275279 1.263297 -0.301345 -0.330585 -0.000184 -0.022560 -0.232240 -0.213670 -0.306793 -0.311976 -0.316666 -0.297841 -0.314983 -0.282200 0.122539 0.166350 0.121130 0.188984 -0.067445 -0.143313 0.007335 -0.003113 0.00000 -2.35237597e+00 -4.49682561e-01 3.20994352e-01 2.86456630e+02 -5.64482988e+00 2.92698246e+02 -8.12231707e+00 9.52029839e+00 1.76090539e+02 -8.4617 -4.5594 -0.0012 -0.0011 -0.0010 7.0857 15.2120 17.7835 22.4148 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.0656 17.5550 22.1737 26.2486 34.1204 44.1703 53.9356 70.6275 90.6174 103.4840 112.6549 115.9409 121.8140 126.9950 135.6400 141.3586 142.7355 152.0705 153.0689 161.8053 188.8727 189.6148 206.0542 208.0952 209.3783 215.3657 237.3576 241.6246 272.6006 296.0555 313.1618 322.8738 356.8821 394.2849 417.0182 451.3332 496.4164 558.9269 568.6225 571.1982 620.5270 634.6940 647.6146 667.6922 675.3441 685.2469 691.9163 693.7587 698.6219 702.4558 704.3505 714.5827 730.5891 740.6510 744.0200 778.1624 785.8787 798.4344 803.1581 816.2773 822.1155 850.8417 878.6261 888.2105 896.4486 903.7294 911.9576 920.6572 922.0260 924.5811 926.0042 969.5456 1000.8243 1002.3653 1007.7094 1053.9437 1089.2689 1147.2974 1154.4733 1177.3491 1219.1810 1222.0952 1244.8516 1249.8311 1264.8938 1282.1576 1291.0060 1293.2541 1295.0327 1297.5402 1299.0494 1305.8148 1310.8159 1367.0235 1416.6329 1428.7774 1430.6528 1441.4765 1443.0145 1445.0225 1445.8693 1446.9958 1450.7070 1453.9692 1454.5822 1457.2091 1458.4712 1461.3279 1464.8982 1467.6325 1492.8724 1544.2718 1558.7255 1569.7999 1599.9593 1606.8178 2973.5548 2975.9572 2977.7672 2979.4773 2980.8895 2981.6852 2984.0370 2988.3301 3059.0255 3066.5889 3074.7568 3076.9397 3078.3518 3080.0209 3081.4648 3081.5779 3083.1591 3084.2366 3085.3900 3085.7414 3090.1441 3090.6573 3121.1435 3139.0288 3157.0000 3171.1876 3259.2588 3549.2376 3.4792 3.6011 3.1723 3.7169 3.6385 4.0617 6.1087 5.3685 4.0861 1.0673 1.0514 1.2483 1.3498 1.7972 2.9141 1.8659 1.4336 1.4289 2.5659 1.8773 2.5662 2.7350 2.6467 2.7281 2.6032 2.6581 3.2188 2.7781 4.6768 4.2694 3.4596 4.3335 5.4575 5.5663 4.4450 4.7253 4.9407 4.1227 3.8538 3.8614 1.2206 4.3504 3.7702 3.8330 2.7041 3.1569 3.9550 3.8288 3.2131 2.8633 3.0212 1.8658 1.8128 1.1748 1.1711 2.3517 1.9393 1.8015 1.6540 1.5375 1.6882 1.2116 1.6610 1.6219 1.4378 1.5241 1.4947 1.7523 1.6432 1.9522 1.7734 1.4182 3.0106 1.6589 5.0247 2.3946 3.1493 2.5824 2.4044 1.0654 1.1899 1.2409 1.4424 1.3018 1.4508 1.8653 1.2078 1.3657 1.2076 1.9196 1.2049 1.1935 1.1973 10.0069 2.0091 1.1126 1.1074 1.0545 1.0552 1.0583 1.0562 1.0558 1.0546 1.0537 1.0591 1.0495 1.0516 1.0590 2.1859 1.0553 2.1591 2.6446 7.6032 3.5531 3.5297 4.3763 1.0340 1.0347 1.0389 1.0554 1.0342 1.0345 1.0345 1.0605 1.0988 1.0988 1.0977 1.0982 1.0987 1.0980 1.0977 1.0982 1.0983 1.0983 1.0977 1.0981 1.0984 1.0981 1.0870 1.0892 1.0945 1.0988 1.0860 1.0776 0.0005 0.0007 0.0009 0.0015 0.0025 0.0047 0.0105 0.0158 0.0198 0.0067 0.0079 0.0099 0.0118 0.0171 0.0316 0.0220 0.0172 0.0195 0.0354 0.0290 0.0539 0.0579 0.0662 0.0696 0.0672 0.0726 0.1068 0.0956 0.2048 0.2205 0.1999 0.2662 0.4095 0.5098 0.4554 0.5671 0.7173 0.7588 0.7342 0.7423 0.2769 1.0325 0.9316 1.0068 0.7267 0.8734 1.1156 1.0858 0.9240 0.8324 0.8831 0.5613 0.5701 0.3797 0.3819 0.8390 0.7057 0.6767 0.6286 0.6036 0.6723 0.5168 0.7555 0.7539 0.6808 0.7334 0.7324 0.8751 0.8231 0.9832 0.8959 0.7855 1.7767 0.9820 3.0063 1.5672 2.2016 2.0028 1.8881 0.8701 1.0421 1.0919 1.3170 1.1981 1.3676 1.8067 1.1860 1.3457 1.1933 1.9041 1.1980 1.1991 1.2121 11.0180 2.3756 1.3382 1.3354 1.2909 1.2945 1.3020 1.3009 1.3025 1.3077 1.3124 1.3203 1.3130 1.3180 1.3324 2.7637 1.3393 2.8351 3.7159 10.8839 5.1588 5.3236 6.6572 5.3867 5.3990 5.4276 5.5200 5.4141 5.4188 5.4273 5.5798 6.0580 6.0878 6.1143 6.1257 6.1346 6.1371 6.1409 6.1445 6.1514 6.1555 6.1569 6.1607 6.1796 6.1800 6.2391 6.3236 6.4273 6.5105 6.7967 7.9980 0.0948 0.1493 0.2527 0.1989 0.3050 1.4533 3.6839 3.4775 2.0707 0.4213 0.2351 1.4480 1.1605 2.9912 1.1242 0.2287 0.3047 0.4344 1.4594 0.5135 4.4196 1.7181 1.7934 2.8243 0.7736 4.0424 1.2217 1.2723 5.8480 2.8420 19.4299 24.7310 4.8093 8.5966 2.6968 2.8628 3.5378 0.4515 2.3136 4.6097 105.6325 8.7748 2.7693 9.7001 3.0931 2.2878 8.8470 16.5112 6.9423 12.8575 14.2448 5.8793 3.2343 0.1440 0.3816 39.7957 33.1701 15.8910 10.5234 27.1839 33.5878 85.7749 3.9957 19.1346 2.0446 82.9659 157.5197 29.0119 203.0354 184.1704 172.4502 3.4751 10.1872 4.5791 22.4812 3.3576 4.0467 1.4208 0.8832 0.5484 20.4845 10.2975 1.3063 13.5712 2.8725 86.5926 36.8297 79.5230 29.6903 39.7214 43.3885 18.1537 10.9941 10.2645 3.6899 20.5460 34.2078 2.1118 0.2927 2.0458 1.9431 4.1283 5.0842 11.6411 12.5402 3.5081 6.7444 18.8435 27.5344 11.2409 225.8671 308.3957 144.7074 15.7232 44.3934 26.1408 16.0877 15.3210 7.2358 61.4987 7.7091 14.3640 9.8667 27.3417 5.2056 3.0347 22.3015 6.9797 3.5557 20.6017 44.1963 4.0933 15.7907 6.1197 37.2285 21.5662 15.1657 15.6576 6.9703 12.7421 12.8045 21.2072 400.1395 25.2293 14 14 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.08 0.02 0.02 -0.06 0.02 -0.04 0.01 -0.01 -0.04 -0.02 -0.02 0.03 -0.02 -0.03 0.00 -0.05 -0.01 0.00 -0.01 -0.01 -0.04 -0.06 0.00 -0.01 0.28 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