Gaussian 09 GINC-KIMIK2072 CBGUSER 000264441 EM64L-G09RevD.01 26-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 340.28829999999977 0 1 AuxInfo=1/0/N:27,22,23,28,21,26,24,20,25,13,19,12,18,15,16,17,2,14,9,10,11,4,3,7,5,6,8,1/E:(2,3)(15,16)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.1/rA:52O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;;s4;s1s5s6;s6;s6;s7;s4;s3;;s5;s9s14;s10s14;s7;s11;s12s19;s13;s9;s10;s15s21;s11;s18;s14;s25s26;s2;s2;s12;s13;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s25;s26;s27;s27;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4336.inp" -scrdir="/scratch/" chk=000264441.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 000264441 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 2 2 2 2 3 3 4 4 5 5 6 6 6 7 7 9 9 10 10 11 11 12 12 13 13 14 14 14 15 15 16 17 18 18 19 19 20 21 21 22 22 22 23 23 23 24 25 25 26 26 27 27 27 28 8 3 4 29 30 5 13 7 12 8 15 8 9 10 11 18 16 22 17 23 19 25 20 31 21 32 16 17 27 24 33 34 35 26 36 20 37 38 24 39 40 41 42 43 44 45 46 28 47 28 48 49 50 51 52 1.216 1.5028 1.5038 1.1184 1.119 1.4116 1.407 1.4409 1.3777 1.495 1.4065 1.4941 1.4079 1.4091 1.4201 1.4316 1.4005 1.4942 1.4004 1.493 1.4314 1.432 1.4233 1.0891 1.3929 1.0915 1.4024 1.4023 1.4941 1.3925 1.0932 1.0866 1.0867 1.3726 1.0899 1.371 1.0882 1.0892 1.401 1.0903 1.1007 1.0977 1.1015 1.1049 1.0993 1.097 1.0876 1.3718 1.0888 1.4248 1.0883 1.0982 1.0982 1.1011 1.0887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 29 2 2 5 2 2 7 3 3 8 8 8 9 4 4 11 1 1 5 6 6 16 6 6 17 7 7 19 4 4 20 3 3 21 16 16 17 5 5 24 9 9 14 10 10 14 7 7 26 11 11 20 12 12 19 13 13 24 9 9 9 40 40 41 10 10 10 43 43 44 15 15 21 11 11 28 18 18 28 14 14 14 49 49 50 25 25 26 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 4 29 30 29 30 30 5 13 13 7 12 12 8 15 15 9 10 10 11 18 18 5 6 6 16 22 22 17 23 23 19 25 25 20 31 31 21 32 32 17 27 27 24 33 33 14 34 34 14 35 35 26 36 36 20 37 37 19 38 38 24 39 39 40 41 42 41 42 42 43 44 45 44 45 45 21 46 46 28 47 47 28 48 48 49 50 51 50 51 51 26 52 52 115.2769 110.8366 107.7349 109.2506 110.9969 101.9196 120.58 120.3948 119.0144 120.48 119.6801 119.8301 121.5866 119.5714 118.8297 120.3109 119.5732 120.0793 118.8822 122.5944 118.5233 121.8647 121.2418 116.8926 119.6807 120.3248 119.9925 119.6799 120.1108 120.2069 119.7217 119.4808 120.7974 120.9065 120.7672 118.3261 120.7893 119.6588 119.5519 119.8736 120.0385 120.082 120.8833 119.5416 119.575 120.3433 119.8349 119.8205 120.323 119.8016 119.8726 120.9013 118.8089 120.2892 120.2082 118.7431 121.0486 120.45 118.5766 120.9733 120.2149 119.9021 119.8829 111.1026 112.8655 111.4163 106.8571 107.3298 106.965 110.8987 111.5778 113.0427 106.8597 106.8815 107.2513 119.5263 120.3137 120.16 120.5391 118.5638 120.897 120.386 120.8829 118.7311 112.4339 112.4694 110.4403 107.0641 107.0735 107.0491 120.1688 121.0014 118.8297 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 29 29 30 30 3 3 29 29 30 30 2 2 13 13 2 2 5 5 2 2 12 12 2 2 7 7 3 3 15 15 3 3 8 8 9 9 10 10 8 8 10 10 8 8 9 9 4 4 18 18 4 4 11 11 6 6 22 22 6 6 6 16 16 16 6 6 23 23 6 6 6 17 17 17 7 7 25 25 7 7 19 19 4 4 31 31 3 3 32 32 17 17 27 27 16 16 27 27 16 16 16 17 17 17 5 5 33 33 7 7 36 36 11 11 37 37 13 13 39 39 11 11 47 47 18 18 48 48 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 21 21 21 21 25 25 25 25 26 26 26 26 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 13 13 13 13 7 7 7 7 12 12 12 12 8 8 8 8 15 15 15 15 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 18 18 18 18 16 16 16 16 22 22 22 22 22 22 17 17 17 17 23 23 23 23 23 23 19 19 19 19 25 25 25 25 20 20 20 20 21 21 21 21 16 16 16 16 17 17 17 17 27 27 27 27 27 27 24 24 24 24 26 26 26 26 20 20 20 20 24 24 24 24 28 28 28 28 28 28 28 28 5 13 5 13 5 13 7 12 7 12 7 12 8 15 8 15 21 32 21 32 11 18 11 18 20 31 20 31 1 6 1 6 24 33 24 33 1 5 1 5 16 22 16 22 17 23 17 23 19 25 19 25 26 36 26 36 14 34 14 34 40 41 42 40 41 42 14 35 14 35 43 44 45 43 44 45 20 37 20 37 28 47 28 47 19 38 19 38 24 39 24 39 9 34 9 34 10 35 10 35 49 50 51 49 50 51 21 46 21 46 28 48 28 48 12 38 12 38 15 46 15 46 26 52 26 52 25 52 25 52 163.1575 -18.052 38.418 -142.7914 -72.2981 106.4925 -73.5801 107.5589 51.9811 -126.8798 163.596 -15.265 -0.0295 178.6774 -178.8366 -0.1297 -178.6379 1.3013 0.1715 -179.8893 -178.4384 1.6292 0.4209 -179.5115 178.5438 -1.2954 -0.3246 179.8362 23.0611 -157.2838 -155.6551 24.0 -0.0366 -179.9257 178.7061 -1.1831 -108.1943 72.1483 69.6088 -110.0486 179.1824 -0.3125 1.3905 -178.1044 -179.5479 1.0102 -1.7397 178.8185 -0.256 179.7819 179.6792 -0.283 -179.8229 0.4781 0.2444 -179.4545 -0.3429 -179.9394 179.1536 -0.4429 60.9513 -179.0431 -58.6744 -118.542 1.4636 121.8323 1.0437 -179.5716 -179.515 -0.1302 -52.4618 66.5413 -172.4757 128.0993 -112.8976 8.0854 -0.0061 179.9253 179.9555 -0.113 0.1261 -179.833 -179.8356 0.2053 0.0572 -179.829 179.9003 0.014 -0.0461 179.8908 -179.9854 -0.0485 -0.3528 179.2438 -179.4685 0.128 -0.0007 -179.385 179.1147 -0.2696 -30.7152 -151.6661 88.8131 150.1709 29.22 -90.3008 0.1631 -179.8244 -179.9478 0.0647 -0.0434 179.9933 179.6511 -0.3122 0.111 179.9945 -179.8189 0.0647 -0.1218 179.8657 179.9413 -0.0712 0.0785 -179.9387 -179.9634 0.0195 -0.1213 179.8955 179.8428 -0.1405 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 288 312 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= 23436 NPrTT= 119976 LenC2= 19615 LenP2D= 60313. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 3.82D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00107 0.00204 0.00740 0.00828 0.00868 0.00871 0.01342 0.01450 0.01527 0.01555 0.01572 0.01638 0.01657 0.01702 0.01723 0.01818 0.01899 0.01918 0.01952 0.01977 0.01987 0.01999 0.02036 0.02060 0.02066 0.02070 0.02073 0.02081 0.02088 0.02096 0.02100 0.02105 0.02123 0.02138 0.02149 0.02152 0.02190 0.02254 0.02279 0.02715 0.04581 0.04780 0.06332 0.07143 0.07150 0.07187 0.07275 0.07288 0.07332 0.10525 0.13561 0.14862 0.15728 0.15963 0.15987 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16001 0.16002 0.16007 0.16009 0.16012 0.16037 0.16043 0.16170 0.21411 0.21996 0.22033 0.22073 0.22552 0.22631 0.23183 0.23277 0.23562 0.23658 0.24455 0.24536 0.24845 0.24880 0.24969 0.25015 0.25064 0.25136 0.25641 0.26432 0.29671 0.31586 0.31744 0.31960 0.32500 0.32791 0.32976 0.33087 0.33196 0.33319 0.33441 0.33582 0.33670 0.33805 0.33879 0.33915 0.33996 0.34024 0.34437 0.34660 0.34775 0.34872 0.34897 0.34920 0.34939 0.34960 0.35005 0.35016 0.35080 0.35162 0.35200 0.35244 0.36950 0.37728 0.38325 0.38786 0.39701 0.40427 0.41228 0.41516 0.41683 0.42435 0.43177 0.43833 0.44819 0.45112 0.45382 0.45799 0.46067 0.47104 0.48113 0.48587 0.49114 0.49869 0.51756 0.57560 0.85484 RFO step: Lambda=-9.52055661D-08. 1 2 3 0.00181133 0.00000180 0.00000000 0.00000111 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 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 2.40442 2.89904 2.87780 2.08853 2.09014 2.71455 2.67771 2.73546 2.64790 2.83807 2.69166 2.86226 2.69819 2.69895 2.74277 2.71349 2.67456 2.87619 2.67311 2.87290 2.71065 2.71105 2.70218 2.07240 2.66773 2.06918 2.67486 2.67586 2.86952 2.65976 2.07023 2.07409 2.07376 2.64000 2.06815 2.63505 2.07231 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-0.00005 -0.00004 -0.00005 0.00005 0.00004 0.00009 0.00013 0.00003 0.00007 -0.00012 -0.00017 -0.00006 -0.00010 0.00333 0.00332 0.00339 0.00326 0.00326 0.00332 0.00001 -0.00006 -0.00004 -0.00010 0.00003 0.00001 0.00006 0.00005 0.00012 0.00008 0.00005 0.00002 0.00000 0.00007 0.00001 0.00008 0.00007 0.00002 0.00006 0.00001 -0.00012 -0.00007 -0.00010 -0.00006 2.40456 2.89906 2.87772 2.08858 2.09015 2.71461 2.67762 2.73542 2.64788 2.83776 2.69170 2.86215 2.69822 2.69900 2.74279 2.71347 2.67455 2.87615 2.67303 2.87289 2.71061 2.71103 2.70215 2.07238 2.66775 2.06915 2.67482 2.67585 2.86948 2.65971 2.07024 2.07405 2.07373 2.63998 2.06815 2.63505 2.07230 2.07012 2.67110 2.07101 2.09077 2.08483 2.08877 2.08682 2.09008 2.08477 2.06959 2.63794 2.07273 2.70285 2.07075 2.08672 2.08675 2.09304 2.07042 2.01836 1.90765 1.88055 1.92905 1.90497 1.81121 2.13567 2.08896 2.05851 2.11767 2.09102 2.07421 2.14009 2.08804 2.05390 2.10328 2.07818 2.10004 2.08326 2.13763 2.06228 2.11933 2.08656 2.07670 2.07380 2.12851 2.08044 2.07421 2.12012 2.08881 2.08651 2.08335 2.11332 2.12648 2.07759 2.07911 2.12710 2.07136 2.08472 2.06119 2.11054 2.11118 2.11856 2.07040 2.09412 2.12851 2.07378 2.08089 2.12816 2.07310 2.08190 2.11574 2.08212 2.08531 2.09965 2.07703 2.10650 2.09627 2.08547 2.10144 2.09554 2.08954 2.09810 1.94627 1.93065 1.95281 1.87797 1.87023 1.88261 1.93298 1.95445 1.93448 1.85936 1.89421 1.88555 2.07839 2.09993 2.10487 2.11131 2.07067 2.10120 2.10169 2.09468 2.08681 1.94711 1.94685 1.93623 1.88718 1.87179 1.87117 2.09199 2.10087 2.09033 2.77778 -0.37312 0.58798 -2.56292 -1.36933 1.76295 -1.26995 1.89776 0.90883 -2.20664 2.89019 -0.22528 0.04914 3.13787 -3.08330 0.00543 -3.12076 0.02443 0.01193 -3.12606 -3.11500 0.02175 0.00072 3.13747 3.11842 -0.01834 0.00230 -3.13446 0.42287 -2.75622 -2.66684 0.43726 -0.02044 3.13682 3.07088 -0.05505 -2.04034 1.13803 1.03922 -2.06560 3.09389 -0.01575 0.01511 -3.09453 -3.11266 0.03950 -0.03298 3.11918 -0.00332 3.13479 -3.14028 -0.00218 -3.13332 0.01467 0.00349 -3.13171 0.00643 -3.12965 3.11697 -0.01911 0.91212 3.00138 -1.18234 -2.19740 -0.10815 1.99132 0.03037 -3.11833 -3.12159 0.01289 -1.18894 0.88379 2.99076 1.96331 -2.24715 -0.14017 0.00297 3.14091 -3.13507 0.00287 0.00025 -3.13931 3.13831 -0.00126 -0.00270 -3.14042 3.13405 -0.00367 -0.01475 3.13156 3.12322 -0.01366 -0.00940 3.12665 -3.12584 0.01021 -0.00941 3.13932 3.10702 -0.02743 -0.50541 -2.61803 1.58035 2.66206 0.54944 -1.53537 0.01778 -3.12529 -3.13969 0.00043 -0.00285 3.13986 3.13234 -0.00814 -0.00002 3.13767 -3.13789 -0.00021 -0.00028 -3.14040 3.13658 -0.00354 0.00047 -3.14075 3.14000 -0.00122 0.00081 -3.14115 3.14130 -0.00067 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000014 0.007755 0.001811 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.133431e-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 R51 R52 R53 R54 R55 1 2 2 2 2 3 3 4 4 5 5 6 6 6 7 7 9 9 10 10 11 11 12 12 13 13 14 14 14 15 15 16 17 18 18 19 19 20 21 21 22 22 22 23 23 23 24 25 25 26 26 27 27 27 28 8 3 4 29 30 5 13 7 12 8 15 8 9 10 11 18 16 22 17 23 19 25 20 31 21 32 16 17 27 24 33 34 35 26 36 20 37 38 24 39 40 41 42 43 44 45 46 28 47 28 48 49 50 51 52 1.2724 1.5341 1.5229 1.1052 1.1061 1.4365 1.417 1.4475 1.4012 1.5018 1.4244 1.5146 1.4278 1.4282 1.4514 1.4359 1.4153 1.522 1.4145 1.5203 1.4344 1.4346 1.4299 1.0967 1.4117 1.095 1.4155 1.416 1.5185 1.4075 1.0955 1.0976 1.0974 1.397 1.0944 1.3944 1.0966 1.0955 1.4135 1.0959 1.1064 1.1032 1.1053 1.1043 1.106 1.1032 1.0952 1.396 1.0968 1.4303 1.0958 1.1043 1.1043 1.1076 1.0956 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 29 2 2 5 2 2 7 3 3 8 8 8 9 4 4 11 1 1 5 6 6 16 6 6 17 7 7 19 4 4 20 3 3 21 16 16 17 5 5 24 9 9 14 10 10 14 7 7 26 11 11 20 12 12 19 13 13 24 9 9 9 40 40 41 10 10 10 43 43 44 15 15 21 11 11 28 18 18 28 14 14 14 49 49 50 25 25 26 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 4 29 30 29 30 30 5 13 13 7 12 12 8 15 15 9 10 10 11 18 18 5 6 6 16 22 22 17 23 23 19 25 25 20 31 31 21 32 32 17 27 27 24 33 33 14 34 34 14 35 35 26 36 36 20 37 37 19 38 38 24 39 39 40 41 42 41 42 42 43 44 45 44 45 45 21 46 46 28 47 47 28 48 48 49 50 51 50 51 51 26 52 52 115.6462 109.3067 107.7458 110.52 109.1353 103.7858 122.3775 119.6772 117.9431 121.3364 119.8062 118.8405 122.6093 119.6397 117.6845 120.5141 119.0619 120.3286 119.3619 122.4763 118.1612 121.4294 119.5666 118.9689 118.8172 121.9532 119.2048 118.8396 121.4736 119.6842 119.5502 119.3678 121.0816 121.8415 119.0377 119.1203 121.8733 118.6749 119.4515 118.0942 120.925 120.9648 121.3815 118.6292 119.9832 121.9567 118.8154 119.2272 121.9368 118.7787 119.2832 121.2216 119.2955 119.4819 120.2996 119.0031 120.6969 120.1059 119.4854 120.4083 120.0645 119.7239 120.211 111.511 110.6146 111.8847 107.6042 107.161 107.8647 110.7543 111.9821 110.8343 106.5339 108.5293 108.0347 119.0845 120.3154 120.6001 120.9684 118.6388 120.3927 120.4192 120.0183 119.5625 111.5585 111.5439 110.9389 108.1303 107.2436 107.214 119.8615 120.3742 119.7643 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 29 29 30 30 3 3 29 29 30 30 2 2 13 13 2 2 5 5 2 2 12 12 2 2 7 7 3 3 15 15 3 3 8 8 9 9 10 10 8 8 10 10 8 8 9 9 4 4 18 18 4 4 11 11 6 6 22 22 6 6 6 16 16 16 6 6 23 23 6 6 6 17 17 17 7 7 25 25 7 7 19 19 4 4 31 31 3 3 32 32 17 17 27 27 16 16 27 27 16 16 16 17 17 17 5 5 33 33 7 7 36 36 11 11 37 37 13 13 39 39 11 11 47 47 18 18 48 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 21 21 21 21 25 25 25 25 26 26 26 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 13 13 13 13 7 7 7 7 12 12 12 12 8 8 8 8 15 15 15 15 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 18 18 18 18 16 16 16 16 22 22 22 22 22 22 17 17 17 17 23 23 23 23 23 23 19 19 19 19 25 25 25 25 20 20 20 20 21 21 21 21 16 16 16 16 17 17 17 17 27 27 27 27 27 27 24 24 24 24 26 26 26 26 20 20 20 20 24 24 24 24 28 28 28 28 28 28 28 5 13 5 13 5 13 7 12 7 12 7 12 8 15 8 15 21 32 21 32 11 18 11 18 20 31 20 31 1 6 1 6 24 33 24 33 1 5 1 5 16 22 16 22 17 23 17 23 19 25 19 25 26 36 26 36 14 34 14 34 40 41 42 40 41 42 14 35 14 35 43 44 45 43 44 45 20 37 20 37 28 47 28 47 19 38 19 38 24 39 24 39 9 34 9 34 10 35 10 35 49 50 51 49 50 51 21 46 21 46 28 48 28 48 12 38 12 38 15 46 15 46 26 52 26 52 25 52 25 159.0694 -21.4817 33.6043 -146.9468 -78.5572 100.8918 -72.6811 108.8336 52.1598 -126.3255 165.6869 -12.7985 2.8084 179.7727 -176.6497 0.3146 -178.7938 1.4178 0.6794 -179.1091 -178.4618 1.2525 0.0378 179.7521 178.654 -1.068 0.1309 -179.5911 24.247 -157.9197 -152.7735 25.0599 -1.172 179.7229 175.9404 -3.1647 -116.9439 65.1816 59.5168 -118.3576 177.2879 -0.8849 0.8721 -177.3007 -178.3615 2.2317 -1.894 178.6991 -0.1879 179.6105 -179.9145 -0.1161 -179.5236 0.8451 0.1939 -179.4374 0.367 -179.3144 178.591 -1.0904 52.2707 171.9788 -67.7356 -125.8952 -6.1872 114.0984 1.7375 -178.6722 -178.8447 0.7455 -68.0528 50.7084 171.4279 112.5452 -128.6936 -7.974 0.1732 179.9601 -179.6217 0.1652 0.0109 -179.8737 179.8062 -0.0785 -0.1491 -179.9292 179.5726 -0.2074 -0.8424 179.4279 178.9444 -0.7853 -0.5437 179.1365 -179.0989 0.5812 -0.5323 179.8795 178.0224 -1.5658 -29.1485 -150.1925 90.353 152.3378 31.2938 -88.1607 1.018 -179.0627 -179.8889 0.0305 -0.1645 179.9001 179.4662 -0.4692 -0.0076 179.7704 -179.7908 -0.0128 -0.0163 -179.9354 179.7121 -0.207 0.0227 -179.9531 179.9053 -0.0705 0.0533 -179.9707 179.9891 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 340.28829999999977 AuxInfo=1/0/N:27,22,23,28,21,26,24,20,25,13,19,12,18,15,16,17,2,14,9,10,11,4,3,7,5,6,8,1/E:(2,3)(15,16)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.1/rA:52O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;;s4;s1s5s6;s6;s6;s7;s4;s3;;s5;s9s14;s10s14;s7;s11;s12s19;s13;s9;s10;s15s21;s11;s18;s14;s25s26;s2;s2;s12;s13;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s25;s26;s27;s27;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3753230 0.0953738 0.0885995 -9.91168 -9.91140 -9.91028 -9.91015 -9.90946 -9.90919 -9.90778 -9.90737 -9.90318 -9.90176 -9.90149 -9.90101 -9.90007 -9.89965 -9.89946 -9.89905 -9.89703 -9.89555 -9.89279 -9.89234 -9.88748 -9.88703 -9.88169 -0.98072 -0.80379 -0.79595 -0.79044 -0.75264 -0.72661 -0.72308 -0.71513 -0.69805 -0.69009 -0.67257 -0.66034 -0.63746 -0.63587 -0.61646 -0.61568 -0.57478 -0.56381 -0.55401 -0.55045 -0.52795 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.28829999999977 AuxInfo=1/0/N:27,22,23,28,21,26,24,20,25,13,19,12,18,15,16,17,2,14,9,10,11,4,3,7,5,6,8,1/E:(2,3)(15,16)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.1/rA:52O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;;s4;s1s5s6;s6;s6;s7;s4;s3;;s5;s9s14;s10s14;s7;s11;s12s19;s13;s9;s10;s15s21;s11;s18;s14;s25s26;s2;s2;s12;s13;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s25;s26;s27;s27;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3608512 0.0923298 0.0858484 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= 310 311 311 311 312 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 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= 23436 NPrTT= 119976 LenC2= 19453 LenP2D= 59568. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 4.00D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 311 312 312 312 312 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1116.52634541884 -1116.69526202687 -0.168916608029 -1116.87547836515 -0.180216338280 -1115.41883089486 1.456647470292 -1116.80185744261 -1.383026547750 -1116.98843110598 -0.186573663369 -1116.99255569660 -0.004124590623 -1116.99320012712 -0.000644430521 -1116.99328337410 -0.000083246975 -1116.99328928513 -0.000005911036 -1116.99321133811 0.000077947019 -1116.99325820910 -0.000046870985 -1116.99325273461 0.000005474491 -1116.99325877869 -0.000006044081 -1116.99325899744 -0.000000218750 -1116.99325899965 -0.000000002212 -1116.99325899997 -0.000000000321 -1116.99325899996 0.000000000016 -1116.99325900001 -0.000000000055 -1116.99325900 19 1.112522939406e+03 -7.426198912251e+03 2.781409998934e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345342 IEndB= 345342 NGot= 402653184 MDV= 402432395 LenX= 402432395 LenY= 402324370 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. 2.68720177e-01 -8.45897598e-02 1.05082405e+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 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.019430249 0.009398036 -0.075266371 0.002129370 -0.003027966 -0.020570334 -0.005334057 0.000703213 -0.002373009 0.010530115 -0.006031892 0.001844967 0.006493613 -0.001577991 -0.001266961 0.006340378 -0.001123704 0.000386867 0.011685067 0.003182642 -0.001161704 0.015220929 -0.006031587 0.065380444 -0.002849549 -0.004278121 0.003777996 0.002836744 0.003614983 -0.003661313 -0.017186401 -0.002215680 0.001075610 -0.010965403 0.007869265 -0.004012981 -0.007419938 -0.000079689 -0.004228433 0.007476748 -0.002638601 0.004064590 0.011573306 -0.001652412 0.002821481 0.000274595 0.002783197 -0.001829189 -0.002599556 -0.002018244 0.000276584 0.009488696 0.013451295 -0.006578407 -0.006000334 -0.013347779 0.006126656 0.002143182 0.015733504 -0.007103022 -0.003237571 0.004135731 0.010670251 -0.011631796 -0.006465638 0.003257688 -0.002755046 0.011565298 -0.010810484 0.003605732 0.002829287 0.009028490 -0.008467951 0.012146135 -0.005936679 -0.004464084 -0.013590438 0.006193870 0.010737689 -0.005476443 0.001633043 0.006695778 -0.013884168 0.006689137 -0.001808367 0.005489514 0.004936963 -0.004800681 -0.004741086 0.004641405 0.003898027 0.002819641 -0.001597366 -0.001745692 -0.000433063 -0.000990318 0.001544348 -0.000760732 -0.000602496 -0.000035102 -0.005904617 0.002691605 0.005296390 0.003426266 -0.001031984 0.002842881 -0.000670872 0.000319167 -0.005610491 -0.000547611 0.000171074 -0.003613192 0.002680541 -0.001315995 -0.002150267 0.001236355 0.003062812 -0.003283388 -0.000236348 -0.003151820 0.002987343 -0.003023875 0.001209342 -0.002528158 0.000932341 0.001393959 -0.000296963 0.000774155 0.000492517 -0.002575268 0.004216358 0.002932330 0.004863078 -0.000365580 0.000805841 0.002650196 0.001153063 0.004414358 -0.005303530 -0.000536579 0.000149228 0.003755101 -0.003219569 0.001540064 -0.001230036 -0.003115301 0.002803699 0.002508118 0.003433403 -0.000087259 0.002559674 -0.002884960 -0.002964716 -0.002814027 -0.003693678 0.001748803 0.075266371 0.009970189 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1117.00842450834 -1117.00850300622 -0.000078497878 -1117.00849944914 0.000003557078 -1117.00850585587 -0.000006406734 -1117.00850110970 0.000004746167 -1117.00852357208 -0.000022462375 -1117.00851810427 0.000005467805 -1117.00852392617 -0.000005821893 -1117.00852416943 -0.000000243266 -1117.00852417019 -0.000000000759 -1117.00852417041 -0.000000000217 -1117.00852417052 -0.000000000108 -1117.00852417 12 1.111103352797e+03 -7.354570221151e+03 2.746465403499e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345342 IEndB= 345342 NGot= 402653184 MDV= 402432395 LenX= 402432395 LenY= 402324370 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 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0.088783 0.093042 0.096613 0.102507 0.106384 0.109056 0.113813 0.116114 0.124859 0.125831 0.129214 0.130662 0.134210 0.139508 0.146656 0.148053 0.150020 0.154701 0.156775 0.160987 0.162644 0.167152 0.168041 0.171073 0.173691 0.177656 0.184602 0.189175 0.190567 0.198127 0.200705 0.211246 0.212572 0.226128 0.229234 0.229802 0.235055 0.238864 0.241974 0.243889 0.248677 0.250889 0.256742 0.259716 0.262461 0.270862 0.275215 0.276012 0.278415 0.285907 0.290344 0.295776 0.298533 0.305035 0.307268 0.312522 0.318083 0.322201 0.327158 0.334426 0.338003 0.343570 0.346377 0.347510 0.351649 0.355992 0.363502 0.365521 0.366328 0.372266 0.376853 0.379325 0.381063 0.384536 0.387205 0.389202 0.391137 0.398704 0.401306 0.404265 0.405908 0.412760 0.416451 0.419480 0.422259 0.423875 0.430071 0.431703 0.436713 0.442149 0.449017 0.450265 0.459500 0.463636 0.470004 0.472551 0.476464 0.486868 0.492060 0.500524 0.507120 0.511413 0.519171 0.524161 0.534163 0.539839 0.552710 0.563276 0.580125 0.581604 0.586101 0.587403 0.598046 0.603689 0.608393 0.614891 0.616611 0.631520 0.640290 0.642657 0.648478 0.659248 0.669975 0.676317 0.688779 0.694186 0.719794 0.729419 0.734669 0.747415 0.767506 0.776646 0.779542 0.792608 0.802721 0.809456 0.847656 0.856468 0.873556 0.886173 0.894746 0.900532 0.909656 0.918446 0.928815 0.931443 0.945977 0.957203 0.965863 0.972441 0.988698 0.994742 1.006306 1.009943 1.023582 1.027392 1.034057 1.045426 1.057734 1.063924 1.080118 1.087218 1.108804 1.113084 1.123866 1.130622 1.135324 1.149722 1.158861 1.165549 1.183138 1.191324 1.201559 1.215066 1.225205 1.232575 1.249342 1.257436 1.276258 1.287297 1.294153 1.308256 1.324595 1.336962 1.367147 1.379190 1.426434 1.462664 1.476121 1.509808 1.516142 1.730520 22.275353 22.363340 22.424176 22.479912 22.536116 22.564797 22.573661 22.578691 22.582689 22.611312 22.619556 22.623041 22.643569 22.649017 22.656785 22.673255 22.679937 22.694011 22.711164 22.714098 22.722319 22.730970 22.738288 22.776805 22.789562 22.802584 22.824063 41.569587 29.116497 15.954437 15.954869 15.953008 15.954962 15.955203 15.955389 15.955983 15.953399 15.953830 15.953059 15.954234 15.955385 15.952241 15.953677 15.955330 15.955272 15.955250 15.954613 15.954386 15.953486 15.954475 15.955022 15.953649 15.953654 15.955954 15.955122 15.955457 2.607914 1.469289 1.508103 1.485035 1.502352 1.502106 1.547921 1.500095 1.618575 1.619147 1.639439 1.628906 1.526065 1.391026 1.553618 1.497960 1.597803 1.493547 1.492404 1.431270 1.540030 1.431623 1.387736 1.429377 1.101213 1.342154 1.272001 1.188720 1.175116 1.366418 1.311870 1.188015 1.503595 1.239574 1.164548 1.428348 1.137157 1.277980 1.288357 1.048816 1.346995 1.220317 1.054334 1.253084 1.326628 1.194692 1.390533 1.219333 1.166352 1.374522 1.360668 1.214256 1.398898 1.312726 1.369071 1.530144 1.286414 1.479589 1.307203 1.054503 1.488574 1.135916 1.285215 1.209610 1.194874 1.351123 1.224121 1.994856 1.484060 1.810356 1.387101 1.404178 1.423708 1.452554 1.424535 1.486517 1.690557 1.564336 1.049703 1.501261 1.104017 1.314034 1.289442 1.239643 1.329640 1.155121 1.176405 1.150740 1.170117 1.191733 1.113669 1.384089 1.386088 1.184871 1.136192 1.245600 1.071023 1.252855 1.135917 1.105568 1.095717 1.096074 1.237893 1.305496 1.165800 1.122867 1.239755 1.312913 1.566659 1.342007 1.591543 1.394751 1.089028 1.072068 1.219965 1.198401 1.220480 1.183413 1.146024 1.428522 1.293227 1.341455 1.257325 1.382559 1.422016 1.400093 1.280643 1.452024 1.404111 1.519950 1.667755 1.639644 1.684798 1.601968 1.547706 1.550446 1.731788 1.564592 1.555355 1.713559 1.707877 1.854934 1.944827 1.633856 1.930413 1.631546 1.857372 2.085306 1.752775 1.836958 1.596521 1.744229 1.884233 1.898339 1.860551 1.962456 1.701661 1.932266 1.827323 1.587301 1.839496 1.732930 1.950216 1.798108 1.941300 1.871141 2.224325 2.275529 2.126454 1.674245 2.108252 2.037698 2.129970 2.183044 2.116452 2.127086 1.883866 1.861134 2.178680 1.774258 2.011694 1.906126 1.795952 1.994484 2.236272 2.027675 2.229690 1.915569 2.005991 2.300033 2.362329 1.988245 2.363422 2.032074 2.308027 2.648846 2.169091 2.494771 2.575221 3.213396 3.173531 2.511002 2.283034 2.176837 2.370518 2.391943 2.473264 2.528705 2.554706 2.272999 2.288864 2.290403 2.007517 2.295690 2.209139 2.208984 2.448436 2.612546 2.483320 2.699617 3.006592 2.878463 2.679060 2.789248 2.947944 2.985205 2.988616 2.906470 2.892927 2.908645 2.922738 2.971648 2.921281 2.962446 2.888828 3.030023 2.995779 2.813902 2.655304 2.760400 2.776324 2.756708 2.828852 2.674135 2.709102 2.655558 2.860643 2.650123 2.652437 2.667016 2.793336 2.667204 2.881520 2.872535 2.887056 3.055776 2.747011 3.059141 2.642599 2.731340 2.923878 2.943476 2.756775 2.792006 2.816406 2.801561 2.982513 2.919656 2.888825 2.961412 2.911556 5.218850 57.412018 57.407976 57.408390 57.406554 57.414727 57.416000 57.407873 57.402182 57.400278 57.410425 57.399717 57.410134 57.392655 57.397551 57.395266 57.402272 57.398499 57.397138 57.402583 57.397017 57.396369 57.394387 57.400760 57.391155 57.384223 57.378182 57.389072 105.842310 1.111103352797D+03 PT13374.200S 2018-02-26T23:31:15.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13244 0.85919 0.97112 0.86504 1.25661 1.02908 1.12035 0.37381 0.34799 0.21419 1.17416 0.81405 0.71467 0.74725 0.88250 0.93483 0.89750 0.07005 0.31170 0.15194 1.17439 0.81369 0.75720 0.41280 0.92175 0.75755 0.90715 -0.14010 0.15386 -0.05919 1.17434 0.81375 0.75319 0.38720 0.91621 0.89266 0.79401 -0.17659 -0.13782 0.12474 1.17430 0.81372 0.74845 0.46561 0.91636 0.80836 0.90624 -0.09903 0.22457 -0.08114 1.17424 0.81368 0.74564 0.44212 0.90711 0.90317 0.83858 -0.08660 -0.00293 0.17455 1.17430 0.81367 0.75049 0.47147 0.92256 0.89607 0.80863 -0.19434 0.02116 0.16892 1.17450 0.81355 0.78655 0.39556 0.89823 0.73101 0.88724 0.11406 0.16140 0.07236 1.17436 0.81375 0.75659 0.39165 0.92291 0.89609 0.77837 -0.07987 -0.16087 0.14342 1.17437 0.81381 0.75734 0.38359 0.92773 0.88996 0.77807 -0.20678 -0.03057 0.15453 1.17432 0.81375 0.75446 0.44430 0.92536 0.89944 0.79786 -0.31215 -0.02326 0.15344 1.17435 0.81399 0.75124 0.55225 0.92266 0.91170 0.79941 0.11432 0.21312 0.24110 1.17434 0.81393 0.75174 0.55746 0.95236 0.77664 0.90655 0.19381 0.20315 0.03094 1.17439 0.81397 0.76072 0.35830 0.91629 0.89813 0.77774 -0.16713 -0.16723 0.11950 1.17437 0.81389 0.75471 0.55176 0.95187 0.76627 0.90631 0.19463 0.18757 0.03438 1.17432 0.81392 0.74746 0.56432 0.91911 0.91116 0.81266 0.19190 0.26142 0.26182 1.17433 0.81392 0.74742 0.56415 0.93070 0.90150 0.81031 0.24269 0.21082 0.25987 1.17433 0.81383 0.75291 0.55028 0.94767 0.89684 0.79011 0.19441 0.04817 0.20446 1.17434 0.81396 0.75164 0.55983 0.93967 0.89848 0.79482 0.17276 0.14576 0.21972 1.17437 0.81409 0.75326 0.51616 0.92463 0.91164 0.79033 0.03243 0.11139 0.21694 1.17440 0.81405 0.75707 0.53655 0.92753 0.76057 0.92734 0.01208 0.23143 0.11659 1.17414 0.81419 0.71926 0.76477 0.90413 0.92246 0.92909 0.20921 0.22953 0.22702 1.17413 0.81425 0.72074 0.73963 0.94362 0.88785 0.92567 0.26891 0.17085 0.22085 1.17436 0.81409 0.75277 0.53296 0.92130 0.78187 0.92695 0.00409 0.22000 0.14043 1.17435 0.81395 0.75295 0.54440 0.94525 0.89405 0.78991 0.19024 0.11741 0.22118 1.17437 0.81405 0.75309 0.52692 0.92134 0.91191 0.79273 0.02566 0.13217 0.22673 1.17416 0.81429 0.72436 0.72338 0.89702 0.92774 0.92664 0.17675 0.23342 0.23462 1.17437 0.81411 0.75357 0.52891 0.91912 0.91338 0.79245 -0.00701 0.14081 0.21960 0.50232 0.25408 0.50201 0.23495 0.52014 0.22866 0.51589 0.22037 0.51522 0.22092 0.52107 0.22835 0.52097 0.22805 0.52108 0.22551 0.51968 0.23854 0.51957 0.25127 0.51850 0.24747 0.51005 0.25150 0.51456 0.24686 0.50968 0.23748 0.50633 0.22669 0.51098 0.25423 0.51487 0.25156 0.51924 0.24460 0.51964 0.23900 0.51972 0.24979 0.51302 0.26127 0.51309 0.26086 0.50929 0.25299 0.51957 0.24932 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 O C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.169801 -0.698661 0.300905 0.458307 0.122556 0.090450 0.167068 -0.034458 0.363595 0.357944 0.372466 -0.494144 -0.360924 0.515325 -0.335768 -0.658091 -0.655693 -0.373014 -0.470958 -0.245240 -0.257594 -0.893788 -0.866500 -0.268812 -0.443703 -0.278958 -0.832390 -0.249308 0.243597 0.263044 0.251196 0.263735 0.263853 0.250581 0.250981 0.253414 0.241779 0.229162 0.234032 0.238443 0.238578 0.252840 0.266989 0.234795 0.233575 0.236153 0.241357 0.230487 0.225708 0.226056 0.237730 0.231102 0.00000 -9.91806 -9.91686 -9.91629 -9.91552 -9.91538 -9.91492 -9.91429 -9.91307 -9.90866 -9.90751 -9.90651 -9.90616 -9.90571 -9.90562 -9.90449 -9.90380 -9.90282 -9.90020 -9.89846 -9.89758 -9.89343 -9.89256 -9.88427 -0.94558 -0.79662 -0.78855 -0.78334 -0.74672 -0.72214 -0.71720 -0.70865 -0.69412 -0.68783 -0.66961 -0.65720 -0.63458 -0.63264 -0.61519 -0.61195 -0.57400 -0.56255 -0.55265 -0.54754 -0.52698 -0.51924 -0.51428 -0.49336 -0.46521 -0.45896 -0.45203 -0.44082 -0.43678 -0.42958 -0.41731 -0.40297 -0.39749 -0.39186 -0.38682 -0.38428 -0.37769 -0.37380 -0.37327 -0.36835 -0.36551 -0.36102 -0.36024 -0.35867 -0.35551 -0.35335 -0.34979 -0.34653 -0.34190 -0.33033 -0.32346 -0.32095 -0.31746 -0.31577 -0.30832 -0.30014 -0.29423 -0.29313 -0.29133 -0.28779 -0.28406 -0.25099 -0.23420 -0.22667 -0.21990 -0.21488 -0.21305 -0.19720 -0.19108 -0.09675 -0.06995 -0.04494 -0.04396 -0.03925 -0.03128 -0.00757 -0.00247 0.04758 0.06212 0.08400 0.08878 0.09304 0.09661 0.10251 0.10638 0.10906 0.11381 0.11611 0.12486 0.12583 0.12921 0.13066 0.13421 0.13951 0.14666 0.14805 0.15002 0.15470 0.15677 0.16099 0.16264 0.16715 0.16804 0.17107 0.17369 0.17766 0.18460 0.18917 0.19057 0.19813 0.20070 0.21125 0.21257 0.22613 0.22923 0.22980 0.23505 0.23886 0.24197 0.24389 0.24868 0.25089 0.25674 0.25972 0.26246 0.27086 0.27521 0.27601 0.27841 0.28591 0.29034 0.29578 0.29853 0.30503 0.30727 0.31252 0.31808 0.32220 0.32716 0.33443 0.33800 0.34357 0.34638 0.34751 0.35165 0.35599 0.36350 0.36552 0.36633 0.37227 0.37685 0.37932 0.38106 0.38454 0.38721 0.38920 0.39114 0.39870 0.40131 0.40426 0.40591 0.41276 0.41645 0.41948 0.42226 0.42387 0.43007 0.43170 0.43671 0.44215 0.44902 0.45026 0.45950 0.46364 0.47000 0.47255 0.47646 0.48687 0.49206 0.50052 0.50712 0.51141 0.51917 0.52416 0.53416 0.53984 0.55271 0.56328 0.58013 0.58160 0.58610 0.58740 0.59805 0.60369 0.60839 0.61489 0.61661 0.63152 0.64029 0.64266 0.64848 0.65925 0.66997 0.67632 0.68878 0.69419 0.71979 0.72942 0.73467 0.74741 0.76751 0.77665 0.77954 0.79261 0.80272 0.80946 0.84766 0.85647 0.87356 0.88617 0.89475 0.90053 0.90966 0.91845 0.92882 0.93144 0.94598 0.95720 0.96586 0.97244 0.98870 0.99474 1.00631 1.00994 1.02358 1.02739 1.03406 1.04543 1.05773 1.06392 1.08012 1.08722 1.10880 1.11308 1.12387 1.13062 1.13532 1.14972 1.15886 1.16555 1.18314 1.19132 1.20156 1.21507 1.22521 1.23258 1.24934 1.25744 1.27626 1.28730 1.29415 1.30826 1.32460 1.33696 1.36715 1.37919 1.42643 1.46266 1.47612 1.50981 1.51614 1.73052 22.27535 22.36334 22.42418 22.47991 22.53612 22.56480 22.57366 22.57869 22.58269 22.61131 22.61956 22.62304 22.64357 22.64902 22.65678 22.67325 22.67994 22.69401 22.71116 22.71410 22.72232 22.73097 22.73829 22.77681 22.78956 22.80258 22.82406 41.56959 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 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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 1.13254 0.85912 0.97359 0.89256 1.25486 1.02388 1.08325 0.40035 0.35673 0.23399 1.17419 0.81407 0.71660 0.73911 0.87237 0.94278 0.88892 0.08012 0.30497 0.15145 1.17445 0.81374 0.75512 0.45275 0.90725 0.75009 0.89868 -0.14385 0.15595 -0.06063 1.17439 0.81381 0.75183 0.41304 0.90495 0.88734 0.78729 -0.15617 -0.14790 0.13473 1.17435 0.81378 0.74659 0.49871 0.90430 0.80216 0.89871 -0.11599 0.22130 -0.09841 1.17430 0.81374 0.74288 0.49257 0.89247 0.88949 0.83511 -0.07933 -0.00249 0.16696 1.17434 0.81370 0.74909 0.50410 0.91111 0.89468 0.80013 -0.19884 0.00602 0.17152 1.17460 0.81360 0.78281 0.45123 0.88239 0.71840 0.86713 0.12037 0.17790 0.04860 1.17441 0.81380 0.75488 0.42383 0.91070 0.88171 0.77659 -0.07259 -0.14757 0.13815 1.17443 0.81384 0.75623 0.41744 0.91606 0.87567 0.77419 -0.18234 -0.03252 0.14591 1.17436 0.81379 0.75407 0.45628 0.91389 0.89928 0.79210 -0.31175 -0.03729 0.15983 1.17439 0.81402 0.75140 0.56308 0.91677 0.90615 0.79093 0.10181 0.20979 0.24496 1.17437 0.81395 0.75116 0.57534 0.94689 0.77172 0.90025 0.19087 0.21067 0.02714 1.17443 0.81399 0.75950 0.38587 0.90614 0.88374 0.77864 -0.15812 -0.13723 0.11020 1.17440 0.81392 0.75454 0.56744 0.94579 0.76273 0.89768 0.19405 0.19744 0.03857 1.17437 0.81395 0.74748 0.57439 0.91076 0.90004 0.81124 0.17476 0.25588 0.26108 1.17436 0.81395 0.74733 0.57711 0.92356 0.89077 0.80815 0.23147 0.19714 0.25505 1.17436 0.81387 0.75169 0.57155 0.94193 0.89309 0.78169 0.18862 0.04915 0.21295 1.17437 0.81399 0.75096 0.57867 0.93374 0.89427 0.78630 0.16638 0.14339 0.22482 1.17440 0.81412 0.75310 0.52696 0.91870 0.90624 0.78372 0.03932 0.10718 0.22247 1.17443 0.81407 0.75720 0.54679 0.91916 0.75697 0.92053 0.01680 0.23141 0.11203 1.17418 0.81421 0.71905 0.76865 0.89507 0.91536 0.92477 0.20193 0.22747 0.22642 1.17418 0.81427 0.72164 0.74009 0.93719 0.87512 0.92405 0.24521 0.17158 0.22913 1.17439 0.81412 0.75273 0.54381 0.91271 0.77787 0.92186 0.00621 0.21935 0.14019 1.17438 0.81398 0.75200 0.56189 0.93873 0.89045 0.78242 0.18842 0.11033 0.22722 1.17440 0.81409 0.75324 0.53552 0.91670 0.90685 0.78280 0.02867 0.12495 0.23146 1.17419 0.81431 0.72339 0.73123 0.88657 0.92089 0.92483 0.17600 0.22833 0.23616 1.17441 0.81414 0.75360 0.53861 0.91277 0.90994 0.78347 -0.00581 0.14088 0.22606 0.50699 0.24380 0.50754 0.23383 0.51676 0.24087 0.51425 0.22804 0.51364 0.22081 0.51670 0.24478 0.51665 0.24389 0.51854 0.23581 0.51580 0.24587 0.51623 0.25720 0.51558 0.25324 0.50850 0.26221 0.51248 0.25350 0.50771 0.23499 0.50528 0.22685 0.50834 0.26465 0.51289 0.26424 0.51547 0.25111 0.51599 0.24679 0.51621 0.25814 0.51031 0.26536 0.51010 0.26476 0.50649 0.25573 0.51615 0.25624 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 O C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.210865 -0.684561 0.296468 0.436688 0.154486 0.074302 0.174157 -0.037037 0.346085 0.341087 0.385450 -0.473299 -0.362360 0.482837 -0.346565 -0.623948 -0.618897 -0.378893 -0.466900 -0.246212 -0.249401 -0.867107 -0.832455 -0.263243 -0.439827 -0.268683 -0.815910 -0.248069 0.249207 0.258633 0.242368 0.257716 0.265544 0.238525 0.239456 0.245646 0.238331 0.226571 0.231171 0.229290 0.234022 0.257301 0.267869 0.227016 0.222869 0.233426 0.237214 0.225652 0.224330 0.225133 0.237777 0.227604 0.00000 2.44919772e-01 -1.76401996e-01 1.12497935e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6225 -0.4484 2.8594 2.9605 -139.0647 -153.6960 -167.7005 -3.8181 2.4880 -2.9797 14.4224 -0.2089 -14.2134 -3.8181 2.4880 -2.9797 -12.7651 -27.8563 30.7807 -17.5366 -12.1064 -6.7447 -7.2698 20.1921 9.3899 8.5023 -12109.9386 -2600.4678 -1504.7499 101.3151 -126.7873 132.2172 -4.9012 -105.2318 171.4567 -2513.4350 -2643.1201 -661.7608 -112.2011 -39.6367 20.5916 0 -1117.0085242 9.053E-9 2.703E-5 10.7226654,-0.155339,-10.5673264,-2.8386388,1.8497309,-2.2153389 C01 [X(C27H24O1)] 0.2449198 -0.176402 1.1249794 @ -0.000029005 0.000018167 -0.000087790 -0.000024222 -0.000037716 0.000016496 -0.000005297 0.000033189 0.000045217 -0.000019875 0.000019873 -0.000009751 -0.000031379 -0.000027184 -0.000108596 -0.000125002 0.000025817 -0.000041730 0.000006269 -0.000004630 -0.000009581 0.000088933 -0.000016977 0.000186795 0.000013476 0.000010693 0.000011570 0.000068610 -0.000034799 -0.000019720 0.000004338 0.000007767 0.000000565 0.000020123 0.000007597 0.000004910 0.000000274 -0.000010698 -0.000021020 -0.000012975 -0.000020040 0.000003839 -0.000012955 0.000013127 0.000040683 0.000000119 -0.000022317 0.000030568 -0.000003897 0.000036953 -0.000030530 -0.000011167 -0.000010557 0.000004720 0.000002790 0.000003176 -0.000002886 0.000001912 -0.000005125 0.000008642 0.000002748 -0.000001638 0.000005861 0.000041785 0.000009185 0.000011253 0.000029348 -0.000008758 -0.000012024 0.000014689 -0.000003820 -0.000006480 0.000003939 -0.000009460 0.000005256 0.000010842 0.000005452 -0.000004202 -0.000035948 0.000009932 0.000001276 -0.000008753 0.000008343 -0.000009156 0.000010499 0.000012061 -0.000004046 0.000013379 0.000006044 -0.000015399 -0.000001848 -0.000004184 0.000000586 0.000006560 0.000001337 0.000010547 0.000002062 0.000003414 0.000000857 0.000003776 0.000011267 -0.000005703 -0.000009338 -0.000005540 0.000004298 -0.000002694 0.000000809 -0.000003030 0.000002094 0.000004411 -0.000002564 -0.000003355 0.000001197 0.000005342 0.000000199 -0.000000279 0.000000602 -0.000009255 -0.000007982 0.000006047 -0.000007356 -0.000011604 -0.000009629 -0.000005006 -0.000015881 -0.000017386 -0.000002650 0.000005663 0.000020174 -0.000000605 0.000004925 0.000005947 0.000000092 0.000004308 0.000005943 -0.000004346 -0.000005728 0.000001201 0.000001694 -0.000000598 -0.000002335 -0.000002294 0.000003738 -0.000003050 0.000002518 -0.000011933 -0.000011660 0.000007293 -0.000005026 0.000015903 0.000011583 0.000012248 -0.000010401 -0.000002723 0.000001780 -0.000006429 340.28829999999977 AuxInfo=1/0/N:27,22,23,28,21,26,24,20,25,13,19,12,18,15,16,17,2,14,9,10,11,4,3,7,5,6,8,1/E:(2,3)(15,16)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.1/rA:52O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;;s4;s1s5s6;s6;s6;s7;s4;s3;;s5;s9s14;s10s14;s7;s11;s12s19;s13;s9;s10;s15s21;s11;s18;s14;s25s26;s2;s2;s12;s13;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s25;s26;s27;s27;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000264441 EM64L-G09RevD.01 26-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C27H24O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 340.28829999999977 0 1 AuxInfo=1/0/N:27,22,23,28,21,26,24,20,25,13,19,12,18,15,16,17,2,14,9,10,11,4,3,7,5,6,8,1/E:(2,3)(15,16)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.1/rA:52O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;;s4;s1s5s6;s6;s6;s7;s4;s3;;s5;s9s14;s10s14;s7;s11;s12s19;s13;s9;s10;s15s21;s11;s18;s14;s25s26;s2;s2;s12;s13;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s25;s26;s27;s27;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17184.inp" -scrdir="/scratch/" chk=000264441-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 000264441 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000258 0.000056 0.072056 0.024000 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.736703e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2379.9929631682 328 768 328 97 97 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 C27H24O 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 0 340.28829999999977 AuxInfo=1/0/N:27,22,23,28,21,26,24,20,25,13,19,12,18,15,16,17,2,14,9,10,11,4,3,7,5,6,8,1/E:(2,3)(15,16)(19,20)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.3,27.3,28.1/rA:52O1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3CC3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;;s4;s1s5s6;s6;s6;s7;s4;s3;;s5;s9s14;s10s14;s7;s11;s12s19;s13;s9;s10;s15s21;s11;s18;s14;s25s26;s2;s2;s12;s13;s15;s16;s17;s18;s19;s20;s21;s22;s22;s22;s23;s23;s23;s24;s25;s26;s27;s27;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3608512 0.0923298 0.0858484 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= 23436 NPrTT= 119976 LenC2= 19453 LenP2D= 59568. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 4.00D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 312 312 312 312 312 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1116.56602018911 -1116.72068597701 -0.154665787900 -1116.82839664161 -0.107710664608 -1115.48088166075 1.347514980866 -1116.85504221587 -1.374160555122 -1116.98845722265 -0.133415006776 -1117.00629804598 -0.017840823333 -1117.00809899541 -0.001800949434 -1117.00835030307 -0.000251307655 -1117.00838180698 -0.000031503915 -1117.00843871506 -0.000056908078 -1117.00847618626 -0.000037471205 -1117.00845929808 0.000016888185 -1117.00847814601 -0.000018847926 -1117.00847900011 -0.000000854101 -1117.00847901079 -0.000000010686 -1117.00847901104 -0.000000000250 -1117.00847901114 -0.000000000097 -1117.00847901118 -0.000000000037 -1117.00847901 19 1.111103445891e+03 -7.354570355503e+03 2.746465467432e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 345886 IEndB= 345886 NGot= 402653184 MDV= 402431851 LenX= 402431851 LenY= 402323826 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= 402652332 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= 710000000 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= 2.24D-14 1.00D-09 XBig12= 7.88D+02 1.24D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 2.24D-14 1.00D-09 XBig12= 1.84D+02 2.14D+00. 156 vectors produced by pass 2 Test12= 2.24D-14 1.00D-09 XBig12= 6.87D-01 6.39D-02. 156 vectors produced by pass 3 Test12= 2.24D-14 1.00D-09 XBig12= 1.87D-04 9.04D-04. 107 vectors produced by pass 4 Test12= 2.24D-14 1.00D-09 XBig12= 3.71D-08 2.47D-05. 11 vectors produced by pass 5 Test12= 2.24D-14 1.00D-09 XBig12= 4.80D-12 1.40D-07. 3 vectors produced by pass 6 Test12= 2.24D-14 1.00D-09 XBig12= 3.53D-15 3.52D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 745 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 300.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 400.730 -18.530 291.060 4.296 24.106 208.289 692.361 -48.733 604.624 4.087 92.060 429.309 (Enter /mnt/data/applications/G09/g09/l716.exe) PT13464.500S 2018-02-27T00:27:45.000+01:00 -18.75249 -9.98734 -9.92923 -9.92147 -9.92002 -9.91806 -9.91686 -9.91628 -9.91552 -9.91539 -9.91492 -9.91430 -9.91308 -9.90866 -9.90750 -9.90652 -9.90617 -9.90572 -9.90563 -9.90450 -9.90380 -9.90282 -9.90021 -9.89845 -9.89757 -9.89342 -9.89256 -9.88427 -0.94557 -0.79662 -0.78855 -0.78333 -0.74672 -0.72215 -0.71719 -0.70864 -0.69412 -0.68783 -0.66962 -0.65720 -0.63458 -0.63264 -0.61520 -0.61194 -0.57400 -0.56256 -0.55265 -0.54754 -0.52698 -0.51924 -0.51428 -0.49336 -0.46521 -0.45897 -0.45203 -0.44083 -0.43677 -0.42958 -0.41731 -0.40297 -0.39749 -0.39186 -0.38682 -0.38428 -0.37768 -0.37380 -0.37327 -0.36835 -0.36551 -0.36102 -0.36023 -0.35866 -0.35552 -0.35335 -0.34979 -0.34653 -0.34190 -0.33033 -0.32346 -0.32095 -0.31746 -0.31577 -0.30832 -0.30014 -0.29422 -0.29314 -0.29132 -0.28780 -0.28406 -0.25099 -0.23420 -0.22666 -0.21990 -0.21488 -0.21304 -0.19720 -0.19109 -0.09675 -0.06995 -0.04494 -0.04396 -0.03926 -0.03128 -0.00757 -0.00247 0.04758 0.06212 0.08400 0.08878 0.09304 0.09661 0.10250 0.10638 0.10905 0.11380 0.11611 0.12486 0.12583 0.12921 0.13065 0.13420 0.13951 0.14665 0.14805 0.15002 0.15470 0.15678 0.16100 0.16264 0.16714 0.16805 0.17107 0.17370 0.17763 0.18460 0.18917 0.19057 0.19813 0.20071 0.21124 0.21258 0.22613 0.22925 0.22981 0.23507 0.23885 0.24198 0.24388 0.24865 0.25088 0.25674 0.25973 0.26247 0.27086 0.27523 0.27601 0.27843 0.28590 0.29034 0.29578 0.29853 0.30503 0.30726 0.31250 0.31806 0.32224 0.32712 0.33442 0.33801 0.34358 0.34639 0.34750 0.35165 0.35599 0.36350 0.36550 0.36633 0.37228 0.37684 0.37934 0.38106 0.38452 0.38720 0.38920 0.39116 0.39870 0.40128 0.40422 0.40591 0.41278 0.41646 0.41948 0.42226 0.42388 0.43009 0.43170 0.43671 0.44218 0.44901 0.45027 0.45950 0.46364 0.47003 0.47256 0.47647 0.48688 0.49205 0.50055 0.50711 0.51139 0.51920 0.52418 0.53416 0.53987 0.55271 0.56330 0.58011 0.58159 0.58610 0.58743 0.59802 0.60370 0.60841 0.61490 0.61661 0.63153 0.64031 0.64266 0.64848 0.65925 0.67001 0.67630 0.68879 0.69420 0.71979 0.72942 0.73464 0.74741 0.76750 0.77665 0.77957 0.79262 0.80275 0.80947 0.84769 0.85647 0.87357 0.88619 0.89475 0.90053 0.90967 0.91846 0.92882 0.93145 0.94597 0.95719 0.96587 0.97245 0.98871 0.99474 1.00630 1.00994 1.02357 1.02739 1.03405 1.04544 1.05772 1.06392 1.08009 1.08721 1.10881 1.11309 1.12386 1.13061 1.13533 1.14971 1.15886 1.16555 1.18314 1.19133 1.20154 1.21508 1.22520 1.23255 1.24934 1.25742 1.27625 1.28728 1.29415 1.30825 1.32460 1.33695 1.36719 1.37919 1.42644 1.46266 1.47612 1.50983 1.51617 1.73053 22.27535 22.36334 22.42418 22.47991 22.53612 22.56480 22.57366 22.57869 22.58268 22.61132 22.61956 22.62304 22.64358 22.64902 22.65679 22.67325 22.67994 22.69401 22.71116 22.71410 22.72232 22.73097 22.73829 22.77680 22.78956 22.80258 22.82407 41.56959 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 O C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.210906 -0.684599 0.296595 0.436351 0.154429 0.074154 0.174283 -0.036858 0.346382 0.341039 0.385526 -0.473260 -0.362177 0.482944 -0.346687 -0.624111 -0.618817 -0.378992 -0.466923 -0.246191 -0.249457 -0.867266 -0.832427 -0.263230 -0.439873 -0.268676 -0.815936 -0.248031 0.249222 0.258662 0.242384 0.257546 0.265547 0.238538 0.239445 0.245719 0.238355 0.226571 0.231179 0.229304 0.234033 0.257309 0.267857 0.227048 0.222873 0.233411 0.237219 0.225670 0.224328 0.225126 0.237770 0.227598 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O C C C C C C C C C C C C C C C C C C C C C C C C C C C -0.210906 -0.176715 0.296595 0.436351 0.154429 0.074154 0.174283 -0.036858 0.346382 0.341039 0.385526 -0.230876 -0.104631 0.482944 -0.081140 -0.385574 -0.379372 -0.133273 -0.228568 -0.019621 -0.018278 -0.146619 -0.114649 -0.029819 -0.202654 -0.043006 -0.128712 -0.020433 0.00000 -2.67712171e-01 3.64899318e-01 1.07327516e+00 4.00730116e+02 -1.85297568e+01 2.91059679e+02 4.29565777e+00 2.41060132e+01 2.08289132e+02 -8.1549 -5.4657 -0.0006 -0.0002 0.0003 3.5495 12.2228 22.2121 27.0361 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 11.5845 22.1255 27.0337 41.8998 46.8804 50.5303 57.7466 97.4516 114.4133 127.2989 129.7340 141.7508 149.3512 157.6126 178.9196 189.0011 216.4218 226.8774 257.5417 271.3123 274.1306 292.9195 310.8780 342.6749 372.2745 414.2146 417.1000 423.9343 456.1808 472.3780 490.8493 493.4287 506.9773 513.4550 519.9742 525.3425 534.0841 552.8123 570.9867 579.5854 611.1125 614.4304 651.7690 685.2561 693.8372 709.1425 741.7313 746.5773 761.6850 779.9846 787.9364 796.6139 802.8774 818.9476 862.8550 866.3685 879.2055 884.0333 896.5733 902.4555 917.0538 931.0388 938.6251 957.0838 961.6119 974.1623 984.9891 992.8055 1000.4615 1017.2689 1018.8721 1022.2490 1041.9248 1043.0198 1044.9432 1046.4146 1047.1659 1051.2452 1074.1548 1089.5752 1136.5023 1149.5512 1171.1620 1176.5620 1179.8720 1184.8874 1190.0367 1191.5070 1237.3111 1247.3136 1250.3966 1262.5845 1267.5120 1277.6117 1312.0262 1316.6405 1357.0412 1376.9780 1378.0517 1396.0782 1398.2449 1400.8152 1405.9685 1413.0545 1417.8721 1423.1653 1437.1466 1440.0730 1447.7456 1455.9031 1464.2246 1470.8846 1472.1217 1473.4956 1474.6683 1481.2898 1491.8711 1517.0236 1539.7602 1574.5220 1579.0384 1590.0729 1598.4717 1606.3416 1616.2667 1632.7288 2974.6251 2976.3253 2983.9107 3001.7944 3043.5787 3055.8767 3056.0335 3066.8205 3081.8232 3084.9135 3089.3591 3112.7897 3117.7254 3118.5591 3119.7039 3126.8420 3127.4179 3131.5242 3136.2214 3148.8003 3149.6815 3155.0102 3163.8893 3164.0457 5.0287 4.3876 4.3579 4.0825 3.8680 1.1085 4.4678 4.5661 2.7538 1.1807 1.5066 3.6645 2.6343 4.0745 4.0525 3.0117 4.3065 2.9337 4.0828 3.1910 3.1343 2.5774 4.0918 4.6511 5.8757 3.5606 3.4304 2.8151 3.2354 3.2527 3.4551 4.8088 5.1375 4.5232 3.2857 4.5988 4.2718 4.4605 4.2976 5.3432 3.8533 3.9374 4.2145 4.5799 4.4188 3.4064 1.5361 1.7826 2.9182 3.3698 4.4114 1.8781 2.5148 1.8154 2.1445 1.5632 1.6534 1.8836 1.3128 4.3346 1.6122 1.8740 2.2551 3.7352 1.3814 1.4224 1.3589 1.3527 1.3405 1.6027 1.6573 3.1016 1.6994 1.6730 2.6449 1.5368 2.1480 1.7014 2.4334 2.8294 2.6320 1.4193 1.1721 1.0946 1.2343 1.5123 1.7407 1.2363 1.8526 1.6796 1.6219 2.3658 1.6624 1.8026 4.2703 1.9681 7.3702 4.5976 2.4986 1.2272 1.3257 1.2435 2.8824 2.3019 5.0538 1.7362 1.9253 2.1456 1.6407 2.5505 1.0633 1.3209 1.1038 1.5125 1.0581 1.1485 1.3924 3.8572 7.5322 6.8096 7.1981 7.5607 5.3221 5.9728 5.8464 6.5823 1.0385 1.0373 1.0373 1.0622 1.0969 1.0966 1.0955 1.0965 1.0988 1.0998 1.1001 1.0910 1.0918 1.0863 1.0860 1.0853 1.0911 1.0887 1.0893 1.0940 1.0943 1.0991 1.1002 1.0999 0.0004 0.0013 0.0019 0.0042 0.0050 0.0017 0.0088 0.0255 0.0212 0.0113 0.0149 0.0434 0.0346 0.0596 0.0764 0.0634 0.1188 0.0890 0.1596 0.1384 0.1388 0.1303 0.2330 0.3218 0.4798 0.3599 0.3516 0.2981 0.3967 0.4276 0.4905 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0.5666 1.2453 2.0364 6.4477 4.1760 2.9815 0.0228 2.5288 2.1477 3.0658 2.5994 1.9846 1.2302 2.0522 7.9660 3.3632 3.7507 12.3824 5.3674 1.8294 18.3654 1.1420 13.8580 12.4338 15.0747 14.9674 12.7251 4.2027 70.3875 41.3729 22.3649 12.4607 16.0758 2.7357 14.4449 0.0569 68.3966 5.2555 1.7327 0.1460 8.7185 1.5605 0.6966 2.2833 0.9699 0.1538 1.7356 6.2465 9.3928 1.9016 2.1385 2.5426 2.6469 15.9177 18.2449 5.5536 4.9561 1.5008 2.8358 4.4675 1.5747 3.0469 8.6946 15.8514 2.1334 2.0775 21.2327 27.4896 129.0256 40.5234 1.8081 5.3573 15.8900 0.3896 6.0892 11.1851 14.4709 14.8021 10.6028 5.4021 1.9804 2.3736 5.7584 7.9050 49.9150 5.1341 0.5094 17.9319 11.7786 19.0854 49.8034 13.2384 27.5050 10.6795 10.3559 118.9368 39.3285 34.5814 1.4476 5.8137 18.8203 63.4081 0.2891 44.6942 25.8287 20.9655 5.8641 4.5686 0.5404 33.5624 16.6568 24.2437 16.5675 22.2370 24.9682 22.8788 3.2270 0.6367 1.1287 17.2663 10.1067 4.8588 23.9475 32.4099 43.8190 25.8058 21.0871 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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