Gaussian 09 GINC-KIMIK2075 CBGUSER 000209685 EM64L-G09RevD.01 11-Nov-2017 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 276.3555999999998 0 1 AuxInfo=1/0/N:9,10,11,12,13,14,15,17,16,18,19,20,5,6,7,8,3,4,1,2/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:7.3,8.3,9.3,10.3,15.3,16.3/rA:52SiSiNNCCC3C3CCCCCCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s1;s2;s1;s1;s2;s2;s5;s6;s7;s8s15;s7;s8s17;s3s13;s4s14;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s19;s20;s20;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-913.inp" -scrdir="/scratch/" chk=000209685.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 000209685 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 28 28 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 1 1 1 1 27.9769284 27.9769284 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 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 1 2 2 2 2 3 3 3 4 4 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 15 16 17 17 18 19 19 20 20 5 7 9 10 6 8 11 12 19 49 50 20 51 52 13 21 22 14 23 24 15 17 16 18 25 26 27 28 29 30 31 32 33 34 35 36 19 37 38 20 39 40 16 41 42 18 43 44 45 46 47 48 1.8859 1.8766 1.8677 1.8694 1.886 1.8766 1.8677 1.8694 1.4946 1.0155 1.0153 1.4947 1.0156 1.0153 1.5292 1.1139 1.1131 1.5292 1.1139 1.1131 1.4035 1.4053 1.4052 1.4035 1.1009 1.1006 1.0997 1.0993 1.0992 1.1018 1.1006 1.0997 1.1009 1.0992 1.1018 1.0993 1.5414 1.1097 1.1108 1.5414 1.1097 1.1108 1.4002 1.0907 1.0914 1.4002 1.0914 1.0907 1.1129 1.1107 1.1129 1.1107 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 5 5 5 7 7 9 6 6 6 8 8 11 19 19 49 20 20 51 1 1 1 13 13 21 2 2 2 14 14 23 1 1 15 2 2 16 1 1 1 25 25 26 1 1 1 28 28 29 2 2 2 31 31 32 2 2 2 34 34 35 5 5 5 19 19 37 6 6 6 20 20 39 7 7 16 8 8 15 7 7 18 8 8 17 3 3 3 13 13 45 4 4 4 14 14 47 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 19 19 19 20 20 20 20 20 20 7 9 10 9 10 10 8 11 12 11 12 12 49 50 50 51 52 52 13 21 22 21 22 22 14 23 24 23 24 24 15 17 17 16 18 18 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 19 37 38 37 38 38 20 39 40 39 40 40 16 41 41 15 42 42 18 43 43 17 44 44 13 45 46 45 46 46 14 47 48 47 48 48 109.0456 110.2733 108.3647 110.6059 108.6931 109.8078 109.0487 110.2671 108.3639 110.6104 108.6911 109.8092 110.6184 110.1508 106.7837 110.6194 110.1509 106.7833 114.9473 107.3243 107.8201 110.3043 110.3435 105.638 114.9502 107.3233 107.8191 110.3028 110.3456 105.6362 122.5222 119.1824 118.2947 119.1837 122.5209 118.2947 111.112 110.7504 111.6657 107.4617 108.0548 107.6194 111.5705 111.9768 110.0877 107.9074 107.6895 107.4189 110.7502 111.6699 111.1093 107.6166 107.4621 108.056 111.9636 110.0957 111.5758 107.4152 107.9105 107.6902 110.8082 110.6835 110.9802 109.681 108.7971 105.751 110.8089 110.6831 110.9795 109.6823 108.7982 105.7489 120.8221 120.5605 118.6174 120.883 120.5113 118.6057 120.883 120.5099 118.6071 120.8222 120.5585 118.6194 109.8138 107.2915 113.1131 109.7859 110.011 106.7131 109.8176 107.2882 113.1124 109.786 110.0114 106.7125 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 7 7 7 9 9 9 10 10 10 5 5 9 9 10 10 5 5 5 7 7 7 10 10 10 5 5 5 7 7 7 9 9 9 8 8 8 11 11 11 12 12 12 6 6 11 11 12 12 6 6 6 8 8 8 12 12 12 6 6 6 8 8 8 11 11 11 49 49 49 50 50 50 51 51 51 52 52 52 1 1 1 21 21 21 22 22 22 2 2 2 23 23 23 24 24 24 1 1 17 17 1 1 15 15 2 2 18 18 2 2 16 16 5 5 5 37 37 37 38 38 38 6 6 6 39 39 39 40 40 40 7 7 41 41 7 7 43 43 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 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 19 19 19 19 19 19 20 20 20 20 20 20 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 16 16 16 16 18 18 18 18 13 21 22 13 21 22 13 21 22 15 17 15 17 15 17 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 14 23 24 14 23 24 14 23 24 16 18 16 18 16 18 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 13 45 46 13 45 46 14 47 48 14 47 48 19 37 38 19 37 38 19 37 38 20 39 40 20 39 40 20 39 40 16 41 16 41 18 43 18 43 15 42 15 42 17 44 17 44 3 45 46 3 45 46 3 45 46 4 47 48 4 47 48 4 47 48 8 42 8 42 8 44 8 44 -55.32 -178.4137 68.2037 66.3095 -56.7841 -170.1668 -173.4749 63.4314 -49.9512 123.8769 -55.8113 2.4494 -177.2387 -118.1748 62.1371 -60.8704 58.4872 178.4082 59.829 179.1865 -60.8925 179.7867 -60.8557 59.0652 -62.5718 58.498 177.9244 179.0492 -59.881 59.5454 57.9336 179.0034 -61.5702 -55.1771 -178.2699 68.3505 66.4561 -56.6368 -170.0163 -173.3309 63.5763 -49.8033 -55.6678 124.0286 -177.0924 2.6039 62.2803 -118.0234 58.5082 178.4283 -60.8478 179.2103 -60.8696 59.8543 -60.8308 59.0893 179.8132 58.8724 178.2909 -62.1959 -59.5088 59.9097 179.423 179.3706 -61.2109 58.3023 54.7931 174.0679 -68.5228 172.6135 -68.1117 49.2976 54.7376 174.0127 -68.5812 172.5582 -68.1667 49.2394 178.4632 56.5537 -60.5458 -60.0501 178.0403 60.9409 56.2917 -65.6179 177.2827 178.4835 56.5721 -60.524 -60.0302 178.0584 60.9623 56.3097 -65.6017 177.3022 -179.543 0.4177 0.1478 -179.8915 179.5437 -0.4004 -0.1576 179.8982 179.5516 -0.3908 -0.1576 179.9 -179.5511 0.4085 0.1478 -179.8926 177.2055 59.4712 -57.6757 -60.2997 -178.0341 64.819 54.9322 -62.8021 -179.949 177.2077 59.475 -57.6714 -60.2967 -178.0294 64.8241 54.9341 -62.7986 -179.9451 0.0098 179.9532 -179.9517 -0.0083 0.0098 -179.9505 179.955 -0.0054 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 296 312 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 52 52 52 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= 18528 NPrTT= 88924 LenC2= 15809 LenP2D= 46527. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 7.36D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 296 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00109 0.00124 0.00230 0.00242 0.00306 0.00380 0.00380 0.00440 0.00954 0.01077 0.01104 0.01134 0.01173 0.01195 0.01641 0.01669 0.01874 0.02027 0.02043 0.02049 0.02067 0.02069 0.02076 0.02385 0.02687 0.03467 0.03471 0.03584 0.03615 0.04123 0.04216 0.04782 0.04807 0.04847 0.04973 0.05245 0.05340 0.05452 0.05456 0.05651 0.05854 0.05897 0.05990 0.05993 0.06065 0.06085 0.06089 0.06097 0.06136 0.06146 0.06156 0.08340 0.08524 0.08826 0.08831 0.08928 0.09350 0.11840 0.12213 0.12364 0.12519 0.12542 0.12608 0.12616 0.15264 0.15286 0.15454 0.15693 0.15975 0.15985 0.15997 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16011 0.16020 0.16138 0.16188 0.16527 0.20365 0.20381 0.20695 0.20905 0.21028 0.21333 0.21393 0.21434 0.21765 0.21895 0.21909 0.21929 0.22003 0.22678 0.22950 0.23199 0.24053 0.24680 0.24999 0.28395 0.28882 0.29500 0.29598 0.32135 0.32193 0.32273 0.32274 0.32298 0.32306 0.32359 0.32514 0.32525 0.32548 0.32628 0.32659 0.32948 0.33445 0.33481 0.33586 0.33588 0.33618 0.33646 0.33681 0.33719 0.33736 0.33762 0.33771 0.33789 0.34241 0.34650 0.34677 0.34729 0.34929 0.41097 0.41489 0.44370 0.44906 0.45056 0.45093 0.45164 0.45165 0.45850 0.47594 RFO step: Lambda=-3.46953011D-08. 1 2 3 0.00238674 0.00000147 0.00000000 0.00000065 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 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 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-0.00094 -0.00142 -0.00144 -0.00138 -0.00038 -0.00044 -0.00069 -0.00068 -0.00073 -0.00099 -0.00047 -0.00052 -0.00078 -0.00041 -0.00040 -0.00033 0.00011 0.00012 0.00019 -0.00035 -0.00037 -0.00031 0.00018 0.00016 0.00022 -0.00027 -0.00026 -0.00031 -0.00035 -0.00034 -0.00039 -0.00042 -0.00041 -0.00046 -0.00021 -0.00019 -0.00023 -0.00033 -0.00031 -0.00035 -0.00040 -0.00038 -0.00041 -0.00032 -0.00028 -0.00010 -0.00006 0.00032 0.00021 0.00010 -0.00001 0.00035 0.00024 0.00010 0.00000 -0.00036 -0.00032 -0.00011 -0.00007 0.00001 -0.00009 0.00001 0.00002 -0.00007 0.00002 0.00007 -0.00003 0.00007 -0.00016 -0.00020 -0.00012 -0.00014 -0.00019 -0.00010 -0.00010 -0.00015 -0.00006 0.00000 0.00011 -0.00005 0.00006 0.00001 -0.00003 0.00011 0.00007 3.63845 3.62939 3.61616 3.62289 3.63839 3.62938 3.61609 3.62291 2.79290 1.93811 1.93642 2.79290 1.93811 1.93642 2.92657 2.09865 2.09948 2.92655 2.09865 2.09950 2.68754 2.68824 2.68825 2.68754 2.08875 2.08959 2.08948 2.09040 2.08945 2.08875 2.08959 2.08948 2.08874 2.08946 2.08875 2.09040 2.91784 2.09863 2.09196 2.91788 2.09862 2.09198 2.67166 2.07410 2.07636 2.67164 2.07634 2.07410 2.09315 2.11533 2.09314 2.11534 1.90091 1.92946 1.89881 1.91158 1.90502 1.91777 1.90097 1.92985 1.89840 1.91156 1.90504 1.91772 1.98152 1.99974 1.95041 1.98149 1.99972 1.95041 1.99884 1.88700 1.89024 1.91854 1.91441 1.84857 1.99930 1.88700 1.88989 1.91854 1.91433 1.84849 2.13186 2.10601 2.04526 2.10608 2.13179 2.04526 1.94814 1.92423 1.94264 1.88097 1.88722 1.87805 1.93665 1.93528 1.93610 1.88505 1.88762 1.88108 1.92430 1.94255 1.94813 1.87804 1.88100 1.88724 1.93523 1.93621 1.93658 1.88109 1.88506 1.88762 1.96933 1.91100 1.93452 1.90156 1.88413 1.85975 1.96921 1.91106 1.93466 1.90154 1.88407 1.85975 2.11814 2.09089 2.07415 2.11977 2.09248 2.07093 2.11978 2.09249 2.07091 2.11814 2.09093 2.07412 1.93363 1.88526 1.99007 1.90022 1.89049 1.86124 1.93365 1.88521 1.99007 1.90024 1.89049 1.86124 -1.08110 3.05682 1.06126 1.01997 -1.12530 -3.12086 3.12733 0.98207 -1.01350 2.26444 -0.88903 0.15239 -3.00108 -1.94788 1.18184 -1.09906 0.99092 3.07368 0.99561 3.08560 -1.11483 3.08809 -1.10511 0.97765 -1.02274 1.07218 -3.12144 -3.09492 -1.00000 1.08956 1.09180 -3.09646 -1.00690 -1.07936 3.05824 1.06295 1.02196 -1.12362 -3.11892 3.12924 0.98366 -1.01164 -0.88800 2.26564 -3.00056 0.15308 1.18242 -1.94713 0.99076 3.07349 -1.09930 3.08574 -1.11471 0.99569 -1.10498 0.97775 3.08815 1.07328 -3.12029 -1.02157 -0.99875 1.09087 -3.09360 -3.09517 -1.00556 1.09317 1.06171 3.14155 -1.07625 -2.95147 -0.87162 1.19376 1.06183 -3.14151 -1.07616 -2.95141 -0.87156 1.19379 3.10462 0.98364 -1.06310 -1.05042 3.11178 1.06505 0.97539 -1.14559 3.09086 3.10386 0.98294 -1.06392 -1.05086 3.11141 1.06455 0.97482 -1.14610 3.09023 3.12473 -0.01850 -0.00538 3.13458 -3.12728 0.01646 0.00301 -3.13644 -3.12711 0.01662 0.00302 -3.13644 3.12457 -0.01863 -0.00538 3.13461 -3.13390 1.07848 -0.93901 -1.00758 -3.07839 1.18731 1.00544 -1.06537 -3.08286 -3.13363 1.07879 -0.93871 -1.00733 -3.07810 1.18759 1.00566 -1.06511 -3.08261 0.00241 -3.14130 -3.13756 0.00192 0.00241 -3.13759 -3.14130 0.00189 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000006 0.008884 0.002387 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.146339e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 1 1 2 2 2 2 3 3 3 4 4 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 15 16 17 17 18 19 19 20 20 5 7 9 10 6 8 11 12 19 49 50 20 51 52 13 21 22 14 23 24 15 17 16 18 25 26 27 28 29 30 31 32 33 34 35 36 19 37 38 20 39 40 16 41 42 18 43 44 45 46 47 48 1.9254 1.9206 1.9136 1.9171 1.9254 1.9206 1.9135 1.9172 1.478 1.0256 1.0247 1.478 1.0256 1.0247 1.5487 1.1106 1.111 1.5487 1.1106 1.111 1.4222 1.4225 1.4225 1.4222 1.1053 1.1058 1.1057 1.1062 1.1057 1.1053 1.1058 1.1057 1.1053 1.1057 1.1053 1.1062 1.544 1.1105 1.107 1.5441 1.1105 1.107 1.4138 1.0976 1.0988 1.4138 1.0988 1.0976 1.1076 1.1194 1.1076 1.1194 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 5 5 5 7 7 9 6 6 6 8 8 11 19 19 49 20 20 51 1 1 1 13 13 21 2 2 2 14 14 23 1 1 15 2 2 16 1 1 1 25 25 26 1 1 1 28 28 29 2 2 2 31 31 32 2 2 2 34 34 35 5 5 5 19 19 37 6 6 6 20 20 39 7 7 16 8 8 15 7 7 18 8 8 17 3 3 3 13 13 45 4 4 4 14 14 47 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 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 19 19 19 20 20 20 20 20 20 7 9 10 9 10 10 8 11 12 11 12 12 49 50 50 51 52 52 13 21 22 21 22 22 14 23 24 23 24 24 15 17 17 16 18 18 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 19 37 38 37 38 38 20 39 40 39 40 40 16 41 41 15 42 42 18 43 43 17 44 44 13 45 46 45 46 46 14 47 48 47 48 48 108.9058 110.5532 108.7769 109.5205 109.1631 109.8937 108.9051 110.5778 108.7522 109.5184 109.1662 109.8931 113.5252 114.5661 111.7418 113.5242 114.5648 111.7408 114.5184 108.1227 108.3002 109.9264 109.6868 105.9178 114.5446 108.1251 108.2783 109.9255 109.6826 105.9137 122.1408 120.6728 117.1832 120.6765 122.1369 117.1833 111.6162 110.2541 111.3035 107.7738 108.1307 107.6031 110.9561 110.8684 110.9487 108.0039 108.1565 107.7785 110.2589 111.2983 111.6141 107.6032 107.7754 108.1316 110.8638 110.9573 110.9512 107.7791 108.0042 108.1565 112.8375 109.4897 110.8416 108.9516 107.9518 106.5537 112.8301 109.493 110.8502 108.951 107.9473 106.5544 121.3604 119.803 118.8366 121.4555 119.8899 118.6546 121.4561 119.8901 118.6536 121.3605 119.8048 118.8347 110.7879 108.0118 114.0196 108.8775 108.3224 106.6422 110.7898 108.0109 114.0189 108.8784 108.3212 106.6422 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 7 7 7 9 9 9 10 10 10 5 5 9 9 10 10 5 5 5 7 7 7 10 10 10 5 5 5 7 7 7 9 9 9 8 8 8 11 11 11 12 12 12 6 6 11 11 12 12 6 6 6 8 8 8 12 12 12 6 6 6 8 8 8 11 11 11 49 49 49 50 50 50 51 51 51 52 52 52 1 1 1 21 21 21 22 22 22 2 2 2 23 23 23 24 24 24 1 1 17 17 1 1 15 15 2 2 18 18 2 2 16 16 5 5 5 37 37 37 38 38 38 6 6 6 39 39 39 40 40 40 7 7 41 41 7 7 43 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 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 19 19 19 19 19 19 20 20 20 20 20 20 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 16 16 16 16 18 18 18 13 21 22 13 21 22 13 21 22 15 17 15 17 15 17 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 14 23 24 14 23 24 14 23 24 16 18 16 18 16 18 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 13 45 46 13 45 46 14 47 48 14 47 48 19 37 38 19 37 38 19 37 38 20 39 40 20 39 40 20 39 40 16 41 16 41 18 43 18 43 15 42 15 42 17 44 17 44 3 45 46 3 45 46 3 45 46 4 47 48 4 47 48 4 47 48 8 42 8 42 8 44 8 -61.9807 175.1023 60.76 58.392 -64.525 -178.8673 179.1431 56.2261 -58.1162 129.6957 -50.9716 8.6884 -171.9789 -111.67 67.6627 -62.898 56.8516 176.185 57.1065 176.8561 -63.8106 177.0185 -63.2319 56.1014 -58.5652 61.449 -178.8251 -177.2799 -57.2657 62.4602 62.5909 -177.3949 -57.669 -61.8804 175.184 60.8564 58.5046 -64.431 -178.7587 179.2543 56.3187 -58.0089 -50.9199 129.7552 -171.9557 8.7194 67.686 -111.6389 56.8386 176.1717 -62.915 176.8563 -63.8106 57.1027 -63.2295 56.1036 177.0169 61.5161 -178.7546 -58.4922 -57.1852 62.5441 -177.1935 -177.3134 -57.5841 62.6783 60.8548 180.0209 -61.6456 -169.1134 -49.9474 68.3861 60.8583 -179.974 -61.6416 -169.1135 -49.9458 68.3866 177.8974 56.3732 -60.8931 -60.1647 178.3112 61.0449 55.9098 -65.6143 177.1193 177.85 56.3292 -60.9451 -60.1909 178.2883 61.014 55.8757 -65.6451 177.0806 179.0525 -1.0441 -0.3023 179.6011 -179.1978 0.9309 0.167 -179.7043 -179.1906 0.9383 0.1668 -179.7043 179.0452 -1.0488 -0.3021 179.6039 -179.5597 61.7971 -53.802 -57.7315 -176.3747 68.0262 57.6036 -61.0395 -176.6387 -179.5347 61.8216 -53.7774 -57.7076 -176.3513 68.0497 57.6257 -61.018 -176.617 0.138 -179.9893 -179.7663 0.1063 0.1378 -179.7691 -179.9894 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.3555999999998 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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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 0.0002 0.4786 0.0014 0.4786 -137.2370 -146.1495 -136.9919 0.0617 -10.1904 -0.0562 2.8891 -6.0234 3.1342 0.0617 -10.1904 -0.0562 -1.4559 -69.2292 -0.2351 -0.5738 7.2462 -0.4855 -0.0879 -6.2173 0.1981 55.3914 -8709.8321 -3712.0278 -1292.8810 -6.8406 -598.7307 -8.2994 -9.0708 -569.0785 -6.6981 -2238.4617 -1714.8489 -842.1577 -0.8692 -410.7803 -4.5545 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.3555999999998 AuxInfo=1/0/N:9,10,11,12,13,14,15,17,16,18,19,20,5,6,7,8,3,4,1,2/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:7.3,8.3,9.3,10.3,15.3,16.3/rA:52SiSiNNCCC3C3CCCCCCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s1;s2;s1;s1;s2;s2;s5;s6;s7;s8s15;s7;s8s17;s3s13;s4s14;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s19;s20;s20;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3044300 0.1315777 0.1055721 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= 264 265 265 265 265 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 18528 NPrTT= 88924 LenC2= 15556 LenP2D= 45633. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 8.36D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 263 263 263 265 265 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1315.35805273956 -1315.62318610306 -0.265133363502 -1316.03926747678 -0.416081373724 -1316.04216106458 -0.002893587799 -1316.04722006131 -0.005058996726 -1316.04727625649 -0.000056195179 -1316.04728242310 -0.000006166613 -1316.04754757920 -0.000265156103 -1316.04755048698 -0.000002907777 -1316.04755038507 0.000000101913 -1316.04755056560 -0.000000180539 -1316.04755056774 -0.000000002136 -1316.04755056843 -0.000000000692 -1316.04755056842 0.000000000010 -1316.04755056839 0.000000000035 -1316.04755057 15 1.310983855881e+03 -6.740377414564e+03 2.288361774747e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 257214 IEndB= 257214 NGot= 402653184 MDV= 402491291 LenX= 402491291 LenY= 402412450 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. 6.33160462e-05 1.88291493e-01 5.52345977e-04 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 14 14 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 1 1 1 1 -0.002481026 -0.000470788 0.001324871 0.002479569 -0.000438508 -0.001324902 -0.006889682 0.008107167 0.001455727 0.006825170 0.008168028 -0.001380914 -0.007684603 0.002360099 0.005953350 0.007681685 0.002460289 -0.005940720 -0.006707955 -0.000569446 -0.001229396 0.006705829 -0.000543037 0.001254361 -0.000289883 -0.002107407 -0.011313720 -0.003510693 0.012128410 0.002292116 0.000307603 -0.002183399 0.011312709 0.003433559 0.012158201 -0.002233403 -0.003007444 -0.007174948 -0.000050314 0.003054019 -0.007154931 0.000009288 0.002761020 0.000136649 -0.008205534 0.000716805 0.000184249 -0.006845871 -0.000732840 0.000150918 0.006835755 -0.002736406 0.000082298 0.008198897 0.000350811 -0.008078907 -0.010287609 -0.000306417 -0.008160181 0.010233485 0.001622914 -0.001447675 0.001065295 -0.000088120 -0.001466716 -0.000994847 -0.001615198 -0.001441597 -0.001077121 0.000097623 -0.001479772 0.000988486 0.001157081 -0.002237231 -0.002585063 -0.003017431 0.000065878 -0.000791054 0.001363218 0.002727204 -0.002483126 -0.004413269 0.000207215 -0.000516836 0.000348359 0.000146762 0.004040612 0.000342555 0.003067401 -0.000431309 0.003012941 0.000089563 0.000790951 -0.001387878 0.002701338 0.002499470 -0.001138366 -0.002265003 0.002565725 -0.000363752 0.000173579 -0.004026580 -0.000371550 0.003069003 0.000461262 0.004421334 0.000233119 0.000503652 -0.000007032 0.000442297 0.001702643 -0.001591995 -0.000815990 0.002202786 0.000012415 0.000458390 -0.001697326 0.001604469 -0.000782664 -0.002207434 -0.002264393 -0.000163447 -0.004092221 0.003901888 -0.000063187 -0.002966439 -0.003893317 -0.000101139 0.002962680 0.002258363 -0.000162778 0.004094294 0.003406655 0.001908718 0.000120534 0.001510019 0.003335833 0.003324772 -0.003419500 0.001890185 -0.000119122 -0.001528664 0.003346832 -0.003307764 0.014633659 0.002409607 -0.001551867 -0.008374379 -0.012640873 0.003361996 -0.014654210 0.002299426 0.001544560 0.008466442 -0.012559035 -0.003439787 0.014654210 0.004494128 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1316.05953012513 -1316.05954245590 -0.000012330767 -1316.05984011111 -0.000297655214 -1316.05984162847 -0.000001517358 -1316.05984172403 -0.000000095556 -1316.05984206374 -0.000000339715 -1316.05984206679 -0.000000003048 -1316.05984206682 -0.000000000029 -1316.05984206693 -0.000000000107 -1316.05984207 9 1.310022057040e+03 -6.668242933639e+03 2.252943766699e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 257214 IEndB= 257214 NGot= 402653184 MDV= 402491291 LenX= 402491291 LenY= 402412450 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. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -65.430128 -65.430126 -13.963200 -13.963199 -9.910098 -9.910097 -9.900354 -9.900335 -9.899772 -9.899764 -9.890577 -9.890556 -9.883403 -9.883401 -9.874025 -9.874022 -9.867963 -9.867956 -9.866267 -9.866259 -5.051389 -5.051375 -3.462007 -3.462006 -3.461665 -3.461656 -3.461402 -3.461398 -0.787696 -0.787693 -0.762767 -0.685674 -0.683697 -0.665996 -0.663354 -0.630707 -0.624671 -0.606364 -0.605825 -0.581863 -0.581265 -0.534587 -0.527079 -0.516417 -0.516049 -0.460954 -0.433120 -0.432959 -0.426519 -0.406067 -0.402459 -0.394271 -0.391138 -0.388363 -0.377595 -0.376971 -0.365450 -0.359409 -0.358495 -0.357289 -0.349531 -0.344448 -0.343298 -0.340792 -0.338739 -0.331870 -0.331803 -0.323585 -0.320593 -0.313144 -0.300979 -0.300538 -0.291956 -0.280870 -0.279037 -0.271078 -0.261877 -0.257889 -0.246734 -0.245151 -0.235963 -0.220102 -0.212327 -0.165526 -0.165507 -0.043995 -0.033261 0.056935 0.060683 0.063048 0.065271 0.068967 0.070457 0.078580 0.079965 0.082463 0.095860 0.102340 0.113587 0.114389 0.122324 0.123469 0.126593 0.128922 0.129587 0.136310 0.137228 0.139364 0.144382 0.144958 0.151743 0.154747 0.161644 0.166321 0.169560 0.169954 0.178782 0.179810 0.181703 0.185105 0.194170 0.196806 0.200855 0.203083 0.206888 0.207424 0.209441 0.210634 0.213075 0.220371 0.220925 0.230488 0.233573 0.234479 0.246189 0.246556 0.249573 0.255675 0.260579 0.261743 0.270328 0.279815 0.286598 0.289497 0.294265 0.299602 0.309325 0.309659 0.320829 0.322669 0.335490 0.336617 0.346529 0.350166 0.351014 0.357735 0.367615 0.369218 0.377020 0.380959 0.383945 0.391558 0.407737 0.419587 0.423068 0.425259 0.433674 0.435201 0.447050 0.453223 0.454684 0.459537 0.460472 0.469439 0.480489 0.488679 0.496509 0.504996 0.507543 0.516659 0.520049 0.531457 0.535959 0.555445 0.561924 0.567520 0.573161 0.581318 0.592228 0.613235 0.620701 0.627519 0.632803 0.641637 0.678717 0.686785 0.732531 0.745229 0.786934 0.803585 0.812078 0.847203 0.855822 0.881256 0.883486 0.889176 0.899416 0.911029 0.917708 0.940446 0.950275 0.952805 0.958492 0.976126 0.978625 0.986563 0.995091 1.001211 1.004384 1.024375 1.034990 1.041177 1.046184 1.055288 1.067276 1.069293 1.073193 1.090532 1.103062 1.107923 1.108237 1.114343 1.129395 1.133340 1.137585 1.142003 1.153376 1.157736 1.176043 1.184490 1.211457 1.222106 1.227378 1.232522 1.303891 1.309424 1.333458 1.363229 1.417814 1.457661 1.463429 1.488691 5.059625 5.070284 5.080805 5.084720 5.095704 5.136477 5.682425 5.729525 22.381878 22.533246 22.534659 22.574011 22.587650 22.604888 22.610326 22.615972 22.634120 22.638102 22.648858 22.673392 22.680886 22.685155 22.738373 22.803774 31.475763 31.475909 143.040759 143.101714 92.155086 92.155137 22.050164 22.050164 15.960123 15.960131 15.953772 15.955926 15.954403 15.955052 15.954235 15.956533 15.958160 15.958204 15.957418 15.957419 15.956032 15.956036 15.956194 15.956198 13.056031 13.056112 12.092116 12.092168 12.091536 12.092330 12.093113 12.093391 1.769513 1.769583 1.475595 1.401044 1.405348 1.591304 1.570360 1.312225 1.367647 1.308406 1.314767 1.480233 1.487403 1.442816 1.507863 1.281205 1.278077 1.075338 1.167691 1.164826 1.472377 1.129857 1.029077 1.299338 1.264608 1.158471 1.307325 1.301676 1.150584 1.001352 0.938747 0.940822 1.012874 1.023872 1.029948 0.983689 1.000527 1.068683 1.079333 1.113020 1.213420 1.078053 1.227457 1.222049 1.333277 1.119250 1.068788 1.384510 1.294571 1.323657 1.370895 1.441318 1.500357 1.126662 1.224337 1.610915 1.610909 1.343853 1.352785 1.179720 1.141125 1.289175 1.290436 1.192977 1.153116 1.160574 1.179522 1.132937 1.265477 1.228206 1.039838 1.656244 1.046463 1.276963 1.191916 1.094205 1.239547 0.975171 1.249204 1.134873 1.019432 0.942852 1.124037 1.013495 1.363503 1.323123 1.115625 1.037894 1.235318 1.083629 1.144361 1.103395 1.234853 1.375893 1.389222 1.210211 1.378987 1.465394 1.337514 1.290404 1.015062 1.358889 1.308679 1.420236 1.458181 1.404668 1.402165 1.259657 1.365046 1.493576 1.419792 1.253141 1.470756 1.306645 1.395115 1.525295 1.608988 1.479584 1.297649 1.315502 1.665564 1.518805 1.558971 1.434657 1.482447 1.582957 1.385913 1.539950 1.837577 1.601020 1.456642 1.710051 2.005173 1.550369 1.497744 1.950493 1.875916 1.866162 2.155592 1.782631 2.173902 2.306068 1.684766 2.023891 2.304089 1.718408 1.875419 1.754081 2.495497 1.972810 2.137924 2.066639 2.384943 2.337775 2.081977 1.721836 2.055271 2.042411 2.220546 2.141303 1.866991 1.993107 2.478928 3.208973 2.326296 2.019914 1.989101 2.142036 1.948816 2.367080 2.625848 2.314567 2.461979 2.467436 2.549661 2.960651 2.917990 2.815366 3.014027 2.979241 2.922480 3.050041 3.285836 3.257441 2.935907 2.791234 3.019671 2.714597 2.936729 2.742156 2.741322 2.895720 3.019347 2.652490 2.996363 2.775472 2.743232 2.743936 2.649165 2.673602 2.625980 2.671867 2.601474 2.626027 2.685556 2.699309 2.632311 2.566454 2.610563 2.611540 2.760690 2.635824 2.754452 2.754890 2.715214 2.667067 2.903590 2.956005 2.917179 2.874653 2.803957 2.933417 2.935834 2.942167 9.720841 9.692445 9.836462 9.802741 9.709955 9.759012 22.083429 22.151058 57.406205 57.411918 57.411723 57.408067 57.400257 57.396773 57.397373 57.391831 57.400469 57.397276 57.399219 57.386129 57.376685 57.382834 57.397411 57.381653 80.073725 80.073720 369.924191 369.991462 1.310022057040D+03 PT7909.100S 2017-11-11T23:44:16.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 0.74952 1.22056 0.89642 1.08353 0.80506 0.25518 1.97516 1.97603 1.97570 0.00997 0.00959 0.00955 0.44522 0.45299 0.45368 0.09261 0.14163 0.14419 0.74952 1.22056 0.89642 1.08353 0.80507 0.25519 1.97516 1.97603 1.97570 0.00997 0.00959 0.00955 0.44521 0.45302 0.45367 0.09269 0.14153 0.14415 1.15944 0.83098 0.84722 0.79158 0.94770 0.91793 1.18260 0.16109 0.17994 0.52372 1.15944 0.83098 0.84722 0.79157 0.94791 0.91806 1.18227 0.16098 0.18098 0.52280 1.17420 0.81430 0.69761 0.79034 0.89997 0.90354 0.90631 0.23436 0.14368 0.23294 1.17420 0.81430 0.69761 0.79035 0.90044 0.90272 0.90667 0.23541 0.14228 0.23349 1.17435 0.81395 0.72941 0.64909 0.97291 0.73953 0.91108 0.06173 0.23037 -0.12225 1.17435 0.81395 0.72941 0.64908 0.97292 0.73953 0.91108 0.06174 0.23016 -0.12214 1.17412 0.81439 0.70409 0.82609 0.90912 0.90937 0.95883 0.25106 0.22709 0.28562 1.17413 0.81438 0.70506 0.81927 0.91583 0.94250 0.91390 0.22962 0.26650 0.23561 1.17412 0.81439 0.70409 0.82604 0.90912 0.90940 0.95879 0.25099 0.22710 0.28560 1.17413 0.81438 0.70506 0.81932 0.91558 0.94290 0.91373 0.22920 0.26696 0.23558 1.17429 0.81423 0.72311 0.61509 0.89618 0.85408 0.90830 0.14568 0.03563 0.16742 1.17429 0.81423 0.72310 0.61515 0.89614 0.85422 0.90821 0.14516 0.03620 0.16729 1.17438 0.81392 0.75135 0.55466 0.92382 0.75002 0.94413 -0.02890 0.24936 0.20559 1.17438 0.81393 0.75146 0.54343 0.93117 0.75379 0.93438 0.08498 0.24099 0.09853 1.17438 0.81393 0.75147 0.54346 0.93118 0.75378 0.93438 0.08497 0.24085 0.09850 1.17438 0.81392 0.75136 0.55465 0.92383 0.75001 0.94413 -0.02889 0.24936 0.20557 1.17438 0.81424 0.73224 0.62341 0.90178 0.79828 0.90751 0.19056 0.05651 0.20069 1.17438 0.81424 0.73224 0.62340 0.90226 0.79745 0.90786 0.19086 0.05584 0.20103 0.50493 0.27156 0.50647 0.27608 0.50493 0.27151 0.50647 0.27609 0.50472 0.25322 0.50467 0.25083 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1.04118 1.04618 1.05529 1.06728 1.06929 1.07319 1.09053 1.10306 1.10792 1.10824 1.11434 1.12940 1.13334 1.13758 1.14200 1.15338 1.15774 1.17604 1.18449 1.21146 1.22211 1.22738 1.23252 1.30389 1.30942 1.33346 1.36323 1.41781 1.45766 1.46343 1.48869 5.05962 5.07028 5.08080 5.08472 5.09570 5.13648 5.68243 5.72953 22.38188 22.53325 22.53466 22.57401 22.58765 22.60489 22.61033 22.61597 22.63412 22.63810 22.64886 22.67339 22.68089 22.68515 22.73837 22.80377 31.47576 31.47591 143.04076 143.10171 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 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0.27742 -0.15697 0.44527 -0.31452 -0.53638 0.46318 0.37954 0.49025 0.36149 0.56998 0.16378 -0.11899 0.21435 -0.19891 0.29468 0.11854 -0.49713 -0.28293 -0.50055 -0.16857 0.44983 -0.38369 0.03556 -0.19553 0.20182 -0.11816 -0.36106 0.46178 0.35320 0.08527 -0.10725 0.05323 -0.09526 -0.15889 -0.06550 0.01893 -0.15860 0.28773 -0.08115 -0.22377 -0.24976 0.10439 0.14617 -0.00770 -0.01837 0.06008 0.04441 -0.14633 -0.18156 0.09396 0.14278 0.04731 -0.15613 -0.03686 -0.05002 -0.03093 0.02071 0.02504 0.12070 -0.02446 -0.17114 0.04310 -0.07720 0.03697 -0.01095 -0.15677 0.04330 0.06476 -0.15177 -0.05923 0.10831 0.06692 0.06516 -0.10228 0.06871 0.13855 0.12608 -0.10953 0.16507 0.46175 -0.47039 0.09269 0.06597 -0.10030 0.03460 -0.14933 0.14012 0.02759 0.22463 -0.36064 -0.35244 0.37894 -0.42429 0.15656 0.08583 -0.31770 0.37271 0.27424 0.33448 -0.38531 0.20044 -0.90828 0.88689 0.37186 -0.13741 -0.17618 0.01929 -0.20371 0.47932 0.21297 0.17480 -0.10103 1.21741 1.31672 -0.57133 -0.31315 -0.15212 0.27863 0.23299 -0.30179 -0.22920 0.04163 -0.06310 0.05451 -0.09396 -0.12498 0.00924 -0.02347 0.08395 -0.04871 -0.04951 0.04032 -0.03706 0.02224 -0.04039 -0.06519 0.06001 0.06129 0.01694 0.02734 -0.05082 -0.01819 -0.18733 -0.40969 -0.45149 0.22943 -0.11625 -0.10979 -0.06111 -0.05373 0.03492 0.10992 0.11194 0.04978 0.03979 -0.02509 0.02166 0.01026 -0.02931 -0.01012 -0.07682 0.07350 0.01061 -0.03146 0.03111 -0.00362 0.00294 -0.00429 0.00228 0.00048 -0.01627 -0.02412 -0.01863 0.01213 -0.02235 -0.01761 -0.00043 0.00354 0.04578 -0.04803 -0.01468 0.01440 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 0.74953 1.22056 0.89659 1.08379 0.80439 0.30245 1.97404 1.97499 1.97470 0.01055 0.01012 0.01013 0.43480 0.44419 0.44368 0.09673 0.14433 0.14363 0.74953 1.22056 0.89659 1.08379 0.80439 0.30238 1.97405 1.97498 1.97470 0.01055 0.01012 0.01013 0.43479 0.44419 0.44369 0.09695 0.14413 0.14364 1.15931 0.83120 0.83247 0.76601 0.94028 0.91002 1.22359 0.16070 0.17326 0.57762 1.15931 0.83120 0.83247 0.76601 0.94044 0.90996 1.22348 0.16059 0.17369 0.57728 1.17424 0.81432 0.69774 0.79834 0.90149 0.88176 0.90563 0.24164 0.14301 0.23539 1.17424 0.81432 0.69774 0.79834 0.90185 0.88114 0.90591 0.24256 0.14168 0.23582 1.17442 0.81399 0.72962 0.66520 0.95267 0.73272 0.90094 0.07302 0.23105 -0.11180 1.17442 0.81399 0.72962 0.66522 0.95265 0.73273 0.90093 0.07318 0.23091 -0.11181 1.17416 0.81442 0.70307 0.83350 0.90510 0.90707 0.93884 0.25028 0.23058 0.29185 1.17418 0.81442 0.70399 0.82633 0.90833 0.92906 0.90747 0.22877 0.27450 0.23400 1.17416 0.81442 0.70307 0.83349 0.90510 0.90714 0.93879 0.25023 0.23064 0.29179 1.17418 0.81442 0.70399 0.82632 0.90818 0.92928 0.90740 0.22846 0.27493 0.23389 1.17431 0.81422 0.72412 0.61084 0.89899 0.84560 0.90484 0.15398 0.02629 0.16681 1.17431 0.81422 0.72412 0.61086 0.89903 0.84571 0.90467 0.15350 0.02702 0.16657 1.17442 0.81397 0.75155 0.56552 0.91460 0.74701 0.93744 -0.03606 0.25490 0.20008 1.17441 0.81397 0.75107 0.55816 0.92302 0.75045 0.92654 0.08182 0.24821 0.09689 1.17441 0.81397 0.75108 0.55815 0.92302 0.75046 0.92654 0.08188 0.24810 0.09693 1.17442 0.81397 0.75155 0.56552 0.91460 0.74702 0.93742 -0.03608 0.25491 0.20007 1.17438 0.81427 0.73167 0.61668 0.90811 0.79560 0.90561 0.19055 0.04515 0.19553 1.17438 0.81427 0.73167 0.61666 0.90862 0.79487 0.90582 0.19097 0.04457 0.19569 0.50644 0.27356 0.50706 0.27729 0.50644 0.27352 0.50706 0.27734 0.50298 0.25393 0.50310 0.25666 0.50361 0.26054 0.50315 0.26695 0.50372 0.26043 0.50292 0.25819 0.50310 0.25666 0.50361 0.26054 0.50298 0.25393 0.50372 0.26042 0.50292 0.25820 0.50315 0.26695 0.51263 0.28631 0.51221 0.26621 0.51263 0.28631 0.51220 0.26624 0.51863 0.24680 0.51830 0.26062 0.51830 0.26062 0.51863 0.24682 0.51632 0.28140 0.51401 0.31222 0.51632 0.28138 0.51401 0.31225 0.50300 0.23796 0.50370 0.22461 0.50300 0.23796 0.50371 0.22462 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 Si Si 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 H H H H 1.280778 1.280818 -0.574458 -0.574444 -0.793575 -0.793598 -0.161823 -0.161861 -1.048880 -1.001051 -1.048848 -1.001038 -0.320002 -0.320026 -0.323425 -0.324538 -0.324535 -0.323404 -0.377544 -0.377513 0.220000 0.215653 0.220042 0.215600 0.243088 0.240243 0.235845 0.229898 0.235843 0.238889 0.240245 0.235844 0.243093 0.235860 0.238873 0.229892 0.201061 0.221577 0.201064 0.221559 0.234563 0.221079 0.221074 0.234547 0.202283 0.173764 0.202297 0.173736 0.259047 0.271684 0.259042 0.271679 0.00000 8.03118146e-04 -1.20063465e-01 -4.01103331e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0020 -0.3052 -0.0010 0.3052 -133.2336 -140.7324 -137.4402 0.0548 -8.6748 -0.0350 3.9017 -3.5970 -0.3048 0.0548 -8.6748 -0.0350 -1.1657 -108.5944 -0.2449 -0.5890 -18.9839 -0.5144 -0.1287 -5.2635 -0.0276 47.8918 -9316.3956 -3493.8041 -1383.0089 -9.5948 -591.0014 -8.9880 -7.8410 -542.3741 -6.4395 -2199.3525 -1866.2034 -848.6664 -0.4100 -377.6532 -5.0013 0 -1316.0598421 9.279E-9 8.656E-6 2.9008556,-2.6742769,-0.2265787,0.0407744,-6.4494914,-0.0260469 C01 [X(C16H32N2Si2)] 0.0008031 -0.1200635 -0.0004011 @ -0.000018516 -0.000013423 0.000028327 0.000013883 -0.000019639 -0.000032459 -0.000003653 0.000007493 0.000008874 0.000004930 0.000007834 -0.000008344 0.000006939 -0.000007242 -0.000012634 -0.000005776 -0.000007961 0.000016067 0.000013127 0.000012671 -0.000026433 -0.000011492 0.000016422 0.000025433 -0.000001809 0.000006514 -0.000017494 0.000002976 0.000003941 0.000015311 0.000001900 0.000004384 0.000018086 -0.000000952 0.000004412 -0.000015952 0.000006505 -0.000007735 -0.000006480 -0.000004842 -0.000008305 0.000007643 0.000013590 -0.000001660 0.000009090 0.000001700 -0.000003724 -0.000009180 -0.000001275 -0.000003588 0.000009753 -0.000014444 -0.000001414 -0.000007364 -0.000003608 -0.000022705 -0.000006806 0.000001498 -0.000022571 0.000003155 -0.000000056 0.000001052 -0.000008468 -0.000005522 -0.000001152 -0.000002531 0.000000455 0.000004477 0.000008274 0.000004868 -0.000003419 0.000002398 0.000005375 -0.000001319 -0.000005388 -0.000001335 -0.000004767 0.000000292 0.000001925 0.000002264 -0.000001938 -0.000000931 0.000007173 -0.000008791 -0.000004470 0.000006571 -0.000005905 0.000012504 -0.000005138 -0.000013351 0.000001853 -0.000003980 -0.000000859 -0.000002417 0.000002251 0.000001964 -0.000004365 -0.000001243 0.000006595 0.000005279 0.000007766 0.000006590 -0.000013827 -0.000006196 0.000014347 0.000000754 0.000007129 0.000009784 0.000001391 0.000000524 -0.000000158 -0.000003102 0.000003364 -0.000001081 -0.000001407 0.000000041 -0.000000242 0.000001561 0.000004620 0.000001174 -0.000003803 -0.000000098 -0.000002563 0.000002456 0.000002569 0.000000550 -0.000002234 0.000002561 -0.000000345 0.000003855 -0.000000659 0.000002433 -0.000000209 0.000007006 -0.000005788 -0.000000007 0.000006464 -0.000001164 -0.000001165 0.000005355 0.000005421 0.000000790 0.000006595 0.000000274 0.000001601 0.000002237 -0.000007091 0.000000630 0.000000573 -0.000008737 -0.000001079 0.000003259 0.000006779 -0.000000051 0.000000417 0.000008928 276.3555999999998 AuxInfo=1/0/N:9,10,11,12,13,14,15,17,16,18,19,20,5,6,7,8,3,4,1,2/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:7.3,8.3,9.3,10.3,15.3,16.3/rA:52SiSiNNCCC3C3CCCCCCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s1;s2;s1;s1;s2;s2;s5;s6;s7;s8s15;s7;s8s17;s3s13;s4s14;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s19;s20;s20;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000209685 EM64L-G09RevD.01 11-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C16H32N2Si2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.3555999999998 0 1 AuxInfo=1/0/N:9,10,11,12,13,14,15,17,16,18,19,20,5,6,7,8,3,4,1,2/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:7.3,8.3,9.3,10.3,15.3,16.3/rA:52SiSiNNCCC3C3CCCCCCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s1;s2;s1;s1;s2;s2;s5;s6;s7;s8s15;s7;s8s17;s3s13;s4s14;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s19;s20;s20;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1857.inp" -scrdir="/scratch/" chk=000209685-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 000209685 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 28 28 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 1 1 1 1 27.9769284 27.9769284 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 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000445 0.000072 0.084763 0.024018 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.250417e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1789.2172462714 280 632 280 85 85 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 52 52 52 1.00e+00 60 F C16H32N2Si2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.3555999999998 AuxInfo=1/0/N:9,10,11,12,13,14,15,17,16,18,19,20,5,6,7,8,3,4,1,2/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:7.3,8.3,9.3,10.3,15.3,16.3/rA:52SiSiNNCCC3C3CCCCCCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s2;s1;s2;s1;s1;s2;s2;s5;s6;s7;s8s15;s7;s8s17;s3s13;s4s14;s5;s5;s6;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s16;s17;s18;s19;s19;s20;s20;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3044300 0.1315776 0.1055721 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= 18528 NPrTT= 88924 LenC2= 15556 LenP2D= 45633. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 8.36D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 263 263 263 265 265 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1315.39001999973 -1315.64767799228 -0.257657992549 -1316.05136443842 -0.403686446136 -1316.05416311392 -0.002798675507 -1316.05938464298 -0.005221529062 -1316.05941910410 -0.000034461114 -1316.05942698726 -0.000007883163 -1316.05970620728 -0.000279220018 -1316.05970803039 -0.000001823116 -1316.05970789618 0.000000134216 -1316.05970813196 -0.000000235785 -1316.05970813381 -0.000000001842 -1316.05970813427 -0.000000000463 -1316.05970813433 -0.000000000065 -1316.05970813 14 1.310022815140e+03 -6.668244275166e+03 2.252944505621e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 257686 IEndB= 257686 NGot= 402653184 MDV= 402490819 LenX= 402490819 LenY= 402411978 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= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 402652380 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= 720000000 NMat= 159 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= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 1.66D-14 1.00D-09 XBig12= 3.61D+02 1.06D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.66D-14 1.00D-09 XBig12= 7.16D+01 2.53D+00. 156 vectors produced by pass 2 Test12= 1.66D-14 1.00D-09 XBig12= 1.91D-01 6.45D-02. 156 vectors produced by pass 3 Test12= 1.66D-14 1.00D-09 XBig12= 2.02D-05 6.10D-04. 67 vectors produced by pass 4 Test12= 1.66D-14 1.00D-09 XBig12= 1.52D-09 2.79D-06. 3 vectors produced by pass 5 Test12= 1.66D-14 1.00D-09 XBig12= 5.42D-14 1.70D-08. 2 vectors produced by pass 6 Test12= 1.66D-14 1.00D-09 XBig12= 8.12D-17 1.03D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 696 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 239.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 289.704 0.001 220.888 -2.432 -0.032 208.522 440.644 -0.027 312.610 2.679 -0.120 396.477 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6988.400S 2017-11-12T00:13:36.000+01:00 -65.43012 -65.43012 -13.96320 -13.96320 -9.91010 -9.91010 -9.90034 -9.90032 -9.89975 -9.89974 -9.89055 -9.89053 -9.88341 -9.88340 -9.87402 -9.87401 -9.86796 -9.86795 -9.86626 -9.86625 -5.05138 -5.05137 -3.46200 -3.46200 -3.46166 -3.46165 -3.46140 -3.46139 -0.78770 -0.78769 -0.76275 -0.68567 -0.68370 -0.66599 -0.66335 -0.63070 -0.62467 -0.60636 -0.60582 -0.58186 -0.58126 -0.53458 -0.52707 -0.51642 -0.51605 -0.46094 -0.43312 -0.43296 -0.42651 -0.40607 -0.40246 -0.39426 -0.39113 -0.38836 -0.37759 -0.37697 -0.36545 -0.35941 -0.35849 -0.35728 -0.34953 -0.34444 -0.34329 -0.34079 -0.33873 -0.33187 -0.33180 -0.32358 -0.32059 -0.31313 -0.30098 -0.30054 -0.29195 -0.28087 -0.27904 -0.27107 -0.26187 -0.25789 -0.24673 -0.24514 -0.23596 -0.22010 -0.21233 -0.16552 -0.16551 -0.04398 -0.03325 0.05695 0.06069 0.06304 0.06527 0.06896 0.07046 0.07859 0.07996 0.08247 0.09586 0.10233 0.11359 0.11439 0.12233 0.12347 0.12660 0.12893 0.12960 0.13630 0.13723 0.13936 0.14440 0.14496 0.15175 0.15475 0.16165 0.16632 0.16956 0.16995 0.17878 0.17981 0.18171 0.18512 0.19417 0.19681 0.20086 0.20309 0.20689 0.20742 0.20944 0.21063 0.21310 0.22037 0.22092 0.23050 0.23358 0.23449 0.24619 0.24658 0.24958 0.25568 0.26058 0.26176 0.27035 0.27986 0.28661 0.28950 0.29428 0.29961 0.30932 0.30966 0.32083 0.32272 0.33552 0.33662 0.34653 0.35025 0.35102 0.35776 0.36769 0.36931 0.37703 0.38096 0.38399 0.39156 0.40775 0.41959 0.42308 0.42527 0.43367 0.43529 0.44705 0.45324 0.45467 0.45958 0.46047 0.46955 0.48049 0.48871 0.49651 0.50501 0.50754 0.51664 0.52005 0.53149 0.53594 0.55545 0.56193 0.56753 0.57319 0.58133 0.59221 0.61323 0.62071 0.62752 0.63284 0.64163 0.67871 0.68680 0.73250 0.74525 0.78697 0.80360 0.81209 0.84715 0.85590 0.88126 0.88349 0.88917 0.89944 0.91104 0.91771 0.94045 0.95028 0.95280 0.95850 0.97612 0.97863 0.98658 0.99509 1.00122 1.00438 1.02438 1.03499 1.04118 1.04617 1.05528 1.06727 1.06930 1.07319 1.09053 1.10307 1.10792 1.10824 1.11435 1.12940 1.13334 1.13759 1.14200 1.15338 1.15774 1.17604 1.18449 1.21146 1.22211 1.22738 1.23252 1.30392 1.30943 1.33348 1.36322 1.41781 1.45765 1.46342 1.48868 5.05963 5.07029 5.08081 5.08473 5.09571 5.13648 5.68243 5.72953 22.38190 22.53324 22.53465 22.57403 22.58766 22.60490 22.61034 22.61598 22.63412 22.63810 22.64887 22.67340 22.68088 22.68516 22.73839 22.80379 31.47576 31.47591 143.04077 143.10172 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 Si Si 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 H H H H 1.280665 1.280654 -0.574441 -0.574427 -0.793418 -0.793426 -0.161666 -0.161682 -1.048898 -1.000942 -1.048841 -1.000920 -0.320108 -0.320126 -0.323532 -0.324470 -0.324451 -0.323500 -0.377602 -0.377579 0.219970 0.215619 0.220010 0.215566 0.243075 0.240244 0.235829 0.229870 0.235829 0.238866 0.240243 0.235825 0.243077 0.235846 0.238848 0.229863 0.201079 0.221591 0.201082 0.221571 0.234521 0.221095 0.221087 0.234501 0.202303 0.173786 0.202319 0.173758 0.259043 0.271681 0.259038 0.271676 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 Si Si N N C C C C C C C C C C C C C C C C 1.280665 1.280654 -0.043717 -0.043712 -0.357829 -0.357851 -0.161666 -0.161682 -0.329750 -0.296377 -0.329695 -0.296364 0.102562 0.102527 -0.089011 -0.103375 -0.103365 -0.088999 -0.001513 -0.001502 0.00000 -3.27208557e-04 1.20426990e-01 -8.37535720e-06 2.89704086e+02 1.24668656e-03 2.20887611e+02 -2.43180823e+00 -3.22049370e-02 2.08521783e+02 -12.6030 -10.3064 -4.1595 -3.5597 -0.0022 -0.0021 -0.0016 11.5959 21.5686 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -11.4907 11.5800 21.5574 26.6105 47.2547 50.8808 61.2092 68.1929 80.7475 83.6023 107.0112 110.3982 118.3343 119.1566 131.3530 132.0037 144.5304 145.7356 153.4822 177.0542 178.8730 183.0354 195.0421 205.8462 210.7900 240.1442 240.2735 246.2610 282.3962 294.8341 320.6818 343.2818 359.2531 382.1763 423.3362 429.2515 455.3352 510.4830 605.3474 608.4021 617.2660 630.3695 630.8237 693.4953 693.8728 695.1135 695.1224 715.0473 715.7933 728.0433 736.2369 785.2270 786.1968 801.3045 808.1899 822.6276 824.5865 827.8689 863.1103 877.9217 887.0134 898.8452 899.8931 944.8982 946.6093 962.5965 976.0825 997.5143 1000.3411 1013.1991 1036.8743 1037.0752 1073.7276 1085.3843 1086.1107 1110.2565 1110.8073 1111.2535 1123.3845 1181.6364 1181.7472 1208.6991 1230.5788 1230.8954 1269.2674 1269.2913 1288.3302 1288.3780 1290.9601 1291.2959 1297.6086 1300.1254 1306.6140 1320.1567 1322.6294 1322.8461 1379.4629 1379.9035 1380.2140 1434.8439 1434.8744 1444.6006 1444.6742 1445.9987 1446.4932 1454.2057 1454.2927 1457.3194 1457.4473 1468.3984 1468.7749 1476.4931 1489.4046 1489.4471 1535.8209 1591.4704 1637.3471 1637.8607 2861.2339 2861.2983 2956.0085 2956.0249 2966.7312 2966.9065 2977.8981 2977.9696 2980.3111 2980.3416 3004.4582 3004.5363 3009.9245 3009.9781 3044.9184 3044.9984 3079.7349 3079.8082 3081.2616 3081.4337 3085.6272 3085.6690 3086.1194 3086.1436 3094.0473 3094.1804 3121.6127 3126.7010 3449.7954 3449.8356 3577.3902 3577.4125 4.0105 4.4957 4.1793 3.7254 2.1944 1.7154 2.3874 3.4445 3.2443 2.7140 3.0604 1.7621 1.0507 1.3803 1.6762 1.5579 1.2665 1.4103 2.9179 2.4737 2.5013 2.4748 2.6267 2.6494 2.2200 1.2758 1.2362 3.8925 3.9394 4.2808 3.8917 3.9527 4.8081 2.7352 3.2943 3.1421 4.8049 3.0686 1.3662 1.2998 3.2620 3.4123 6.8355 1.5799 1.7984 3.1161 2.4518 2.1152 2.2720 3.2323 2.8994 1.2203 1.2268 1.2744 1.4250 1.6493 1.4840 1.3915 1.2550 1.4773 1.5227 1.4877 1.4904 1.8044 1.8371 1.3158 1.4072 1.5856 1.4849 3.3762 3.4523 3.4550 7.0852 1.8142 1.8803 1.9055 1.8658 1.6162 2.2848 1.3184 1.3189 1.1277 1.4757 1.4750 1.2361 1.2354 1.1383 1.1294 1.1455 1.1582 1.2217 1.2086 1.2411 3.6933 1.3457 1.3411 1.4696 1.4324 2.9026 1.0785 1.0778 1.0554 1.0568 1.0604 1.0546 1.0518 1.0514 1.0538 1.0502 1.0760 1.0759 2.0295 1.0904 1.0904 5.9677 5.8595 1.0942 1.0942 1.0713 1.0713 1.0584 1.0584 1.0635 1.0635 1.0340 1.0340 1.0344 1.0344 1.0887 1.0887 1.0948 1.0947 1.1014 1.1014 1.0982 1.0983 1.0980 1.0980 1.0984 1.0985 1.0983 1.0982 1.0866 1.0872 1.0943 1.0961 1.0448 1.0447 1.0974 1.0974 0.0003 0.0004 0.0011 0.0016 0.0029 0.0026 0.0053 0.0094 0.0125 0.0112 0.0206 0.0127 0.0087 0.0115 0.0170 0.0160 0.0156 0.0176 0.0405 0.0457 0.0472 0.0488 0.0589 0.0661 0.0581 0.0433 0.0420 0.1391 0.1851 0.2192 0.2358 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