Gaussian 09 GINC-KIMIK2124 CBGUSER 000052269 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 358.24239999999975 0 1 AuxInfo=1/0/N:14,15,28,9,10,26,27,23,24,8,11,22,13,21,19,20,16,18,12,17,25,7,6,5,3,2,4,1/E:(1,2)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,27.1/rA:57OOOO1NNN2CCCCC3CCCC3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s5;s5;s1s8;;s6s12;s9;s10;s12;s2s12;s6;s7s17;;s3s16;s7s16;s18;s18;s1s4s20;s20s23;s20s24;s19;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s15;s15;s15;s6;s21;s21;s22;s23;s24;s26;s27;s28;s28;s28;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1866.inp" -scrdir="/scratch/" chk=000052269.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000052269 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 16 16 16 16 14 14 14 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 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R56 R57 R58 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 17 18 18 19 20 20 20 21 21 22 23 23 24 24 26 27 28 28 28 11 25 17 56 21 57 25 8 9 10 13 18 45 19 22 11 29 30 14 31 32 15 33 34 35 36 13 16 17 37 38 39 40 41 42 43 44 21 22 19 23 24 28 25 26 27 46 47 48 26 49 27 50 51 52 53 54 55 1.4216 1.3617 1.3589 0.9695 1.423 0.9724 1.2212 1.4625 1.4625 1.4624 1.4302 1.4104 1.0144 1.3519 1.3518 1.5204 1.0988 1.0979 1.5194 1.095 1.0978 1.5193 1.0958 1.0959 1.0971 1.0947 1.5036 1.3905 1.3904 1.0962 1.0979 1.097 1.0935 1.0934 1.0941 1.0959 1.0955 1.4894 1.3856 1.3857 1.3949 1.3948 1.4937 1.4847 1.3949 1.395 1.0939 1.0965 1.0857 1.3948 1.087 1.3948 1.0857 1.0868 1.0862 1.0947 1.0956 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 11 17 21 8 8 9 13 13 18 19 5 5 5 11 11 29 5 5 5 14 14 31 5 5 5 15 15 33 1 1 1 8 8 35 13 13 16 6 6 6 12 12 37 9 9 9 39 39 40 10 10 10 42 42 43 12 12 21 2 2 12 6 6 23 7 7 17 25 25 26 3 3 3 16 16 46 7 7 16 18 18 26 18 18 27 1 1 4 20 20 23 20 20 24 19 19 19 53 53 54 1 2 3 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 25 56 57 9 10 10 18 45 45 22 11 29 30 29 30 30 14 31 32 31 32 32 15 33 34 33 34 34 8 35 36 35 36 36 16 17 17 12 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 21 22 22 12 19 19 23 24 24 17 28 28 26 27 27 16 46 47 46 47 47 16 48 48 26 49 49 27 50 50 4 20 20 23 51 51 24 52 52 53 54 55 54 55 55 116.0531 111.3622 107.035 110.4603 110.4556 110.4544 122.8871 120.0186 117.0937 116.3725 110.6701 110.9313 113.0249 106.8893 109.207 105.8315 111.1797 112.1115 109.2698 110.6888 109.0602 104.2636 111.1915 109.3107 114.1539 105.6102 110.5762 105.4812 108.7401 109.3076 108.104 110.1206 111.6692 108.8511 120.2797 119.9872 119.7331 110.5222 111.8094 110.2495 110.22 109.0165 104.8528 108.4096 113.4147 113.7071 105.7575 105.8781 109.0922 112.6197 109.5344 111.7124 106.6137 108.8828 107.2121 122.0341 117.9042 120.0617 121.0006 121.0885 117.9108 120.0016 119.9958 120.0025 124.0358 115.8672 120.097 120.0097 119.9948 119.9954 109.4735 109.716 107.9366 113.3206 110.1194 106.1017 124.0436 114.5073 121.4489 119.9971 120.7096 119.2932 120.0008 122.4781 117.521 125.9764 110.7669 123.2566 120.0035 121.1335 118.8631 120.0006 122.4249 117.5745 110.7928 110.7067 110.7907 107.3383 109.7548 107.3374 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 25 11 11 56 56 57 57 57 9 9 9 10 10 10 8 8 8 10 10 10 8 8 8 9 9 9 18 18 18 45 45 45 13 13 45 45 22 22 19 19 5 5 5 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 5 5 5 33 33 33 34 34 34 16 16 16 17 17 17 13 13 17 17 13 13 16 16 12 12 12 22 22 22 12 12 21 21 2 2 12 12 6 6 24 24 6 6 23 23 7 7 7 17 17 17 26 26 27 27 25 25 27 27 25 25 26 26 18 18 49 49 18 18 50 50 1 1 1 1 1 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 11 11 11 25 25 17 17 21 21 21 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 18 18 18 18 19 19 22 22 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 16 16 16 16 17 17 17 17 21 21 21 21 21 21 22 22 22 22 19 19 19 19 23 23 23 23 24 24 24 24 28 28 28 28 28 28 25 25 25 25 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 27 8 35 36 4 20 12 19 16 46 47 11 29 30 11 29 30 14 31 32 14 31 32 15 33 34 15 33 34 12 37 38 12 37 38 23 24 23 24 17 28 16 48 1 35 36 1 35 36 1 35 36 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 6 37 38 6 37 38 21 22 21 22 2 19 2 19 3 46 47 3 46 47 7 48 7 48 7 28 7 28 26 49 26 49 27 50 27 50 53 54 55 53 54 55 1 4 1 4 23 51 23 51 24 52 24 52 20 51 20 51 20 52 20 52 -179.9954 59.7554 -58.5866 -0.0038 -179.9376 179.9803 -0.0623 178.7444 -56.3125 58.8803 159.2671 40.7936 -77.8865 -78.2355 163.291 44.6108 62.4898 -173.0115 -57.9388 -60.0083 64.4905 179.5632 177.5035 61.2933 -56.5537 -59.9957 -176.2059 65.9471 -178.5136 -55.3324 60.8935 1.7863 124.9675 -118.8066 179.9954 0.065 -0.2963 179.7733 0.0033 -179.9793 -0.0015 179.8856 179.2606 -60.9949 60.0587 -59.8364 59.9081 -179.0383 54.223 173.9675 -64.9788 -175.6319 67.2367 -58.1751 59.07 -58.0614 176.5268 -55.0797 -172.2111 62.3772 74.7182 -166.8253 -48.1897 -166.8195 -48.363 70.2726 -53.184 65.2724 -176.092 90.0026 -34.0962 -148.6713 -90.0153 145.8859 31.3108 -0.0225 179.9916 179.9954 0.0095 -0.0314 -179.99 179.9508 -0.0078 90.0123 -32.8141 -151.4713 -90.0021 147.1715 28.5144 -0.0049 -179.8845 -179.9911 0.1293 -179.9573 0.0246 0.0013 179.9832 -179.9435 0.0512 -0.0131 179.9816 179.9329 -0.1865 0.0025 179.8831 -118.9878 -0.0196 118.9461 61.0288 179.997 -61.0373 179.9383 0.0023 -0.0832 179.9809 179.9757 -0.0118 -0.0028 -179.9903 -179.9863 0.0449 -0.0078 -179.9766 0.0132 -179.999 -179.9815 0.0063 0.0079 179.9782 -179.8785 0.0918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 299 342 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 57 57 57 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= 25651 NPrTT= 129961 LenC2= 17271 LenP2D= 52042. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 5.13D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 299 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00172 0.00217 0.00405 0.00504 0.00538 0.00659 0.00796 0.00813 0.00854 0.00877 0.01002 0.01040 0.01405 0.01444 0.01606 0.01625 0.01645 0.01795 0.01807 0.02012 0.02038 0.02147 0.02154 0.02155 0.02157 0.02158 0.02172 0.02190 0.02205 0.02228 0.02260 0.02287 0.02309 0.02328 0.02764 0.03959 0.04276 0.04926 0.05453 0.05482 0.05521 0.05561 0.05567 0.05664 0.05703 0.05732 0.05750 0.05916 0.06761 0.06782 0.07000 0.07223 0.07525 0.07591 0.08992 0.09614 0.09860 0.10126 0.11182 0.11326 0.12509 0.13026 0.13142 0.13273 0.13505 0.13876 0.15276 0.15734 0.15962 0.15979 0.15983 0.15998 0.16000 0.16001 0.16002 0.16006 0.16006 0.16007 0.16032 0.16037 0.16056 0.16131 0.16366 0.19183 0.20399 0.21064 0.21800 0.21993 0.22068 0.22238 0.22376 0.22976 0.23435 0.23736 0.23816 0.24249 0.24697 0.24972 0.24998 0.25007 0.25028 0.25046 0.25166 0.25666 0.26128 0.27392 0.28992 0.30397 0.30637 0.30732 0.32448 0.33156 0.33254 0.33657 0.33860 0.33936 0.33955 0.33993 0.34016 0.34044 0.34082 0.34133 0.34166 0.34175 0.34200 0.34226 0.34267 0.34277 0.34297 0.34324 0.34350 0.34381 0.34424 0.34549 0.34908 0.35171 0.35206 0.35256 0.35331 0.35423 0.36683 0.37594 0.38904 0.41025 0.41817 0.42257 0.42360 0.42920 0.43850 0.44527 0.45207 0.45468 0.46010 0.46487 0.46642 0.47228 0.48290 0.49269 0.50765 0.52701 0.52954 0.53481 0.54150 0.54400 0.92533 RFO step: Lambda=-1.46429657D-08. 1 2 0.00088830 0.00000060 0.00000017 0.00000007 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 R56 R57 R58 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 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2.79135 2.62915 1.92984 2.57507 2.57843 2.90109 2.08881 2.10772 2.93728 2.08941 2.09170 2.91027 2.09045 2.11602 2.08608 2.08796 2.87187 2.68977 2.67455 2.08666 2.09212 2.09018 2.08878 2.08947 2.08808 2.08918 2.08675 2.85676 2.67011 2.69755 2.70731 2.70262 2.86307 2.79409 2.69048 2.68357 2.09655 2.09534 2.07120 2.64354 2.07371 2.65449 2.06677 2.06967 2.06717 2.09513 2.07933 2.09570 2.01939 1.93398 1.89550 1.99598 1.97081 2.01654 2.16878 2.03285 2.04983 2.06554 1.91943 1.90641 1.97194 1.89668 1.90375 1.86359 2.02982 1.88891 1.87293 1.90747 1.90502 1.85142 1.97852 1.87099 1.95482 1.89217 1.91053 1.85094 1.85814 1.90977 1.90418 1.94178 1.96338 1.88597 2.12517 2.11057 2.04740 1.92770 1.90111 1.93923 1.87885 1.91791 1.89770 1.92267 1.95002 1.94131 1.87978 1.88237 1.88519 1.95798 1.92188 1.92209 1.87513 1.88964 1.89539 2.11939 2.06825 2.09554 2.04946 2.12452 2.10919 2.08265 2.13416 2.06630 2.11278 2.05667 2.11374 2.06849 2.14488 2.06980 1.88631 1.91708 1.92633 1.92071 1.91141 1.90204 2.16321 2.01996 2.09998 2.10667 2.08245 2.09407 2.10037 2.10001 2.08264 2.12997 1.96090 2.19232 2.10952 2.06548 2.10819 2.11367 2.07394 2.09554 1.96005 1.89190 1.95964 1.88172 1.88733 1.88008 -3.02420 1.15876 -0.90126 0.01591 -3.12662 -3.10073 0.04668 -3.04477 -0.94904 1.14857 2.45138 0.37129 -1.70015 -1.47820 2.72490 0.65346 1.19627 -2.93290 -0.94178 -1.13621 1.01781 3.00893 2.85230 0.76495 -1.25839 -1.08698 3.10885 1.08551 -2.84356 -0.78355 1.30653 0.57365 2.63366 -1.55945 -3.06714 0.08785 -0.20362 2.95137 0.00406 -3.13530 -0.00002 3.13199 3.07137 -1.13236 0.98654 -1.12579 0.95366 3.07257 0.89976 2.97921 -1.18507 -3.10656 1.08796 -1.02027 1.03226 -1.05641 3.11855 -0.98542 -3.07409 1.10088 1.17524 -3.02048 -0.93074 -3.03275 -0.94528 1.14446 -1.02107 1.06640 -3.12704 1.36878 -0.70482 -2.76883 -1.78303 2.42655 0.36254 -0.01177 3.13381 3.13969 0.00208 0.01731 -3.13005 -3.13406 0.00176 1.17761 -0.91583 -3.00635 -1.96803 2.22172 0.13120 -0.00311 -3.13470 -3.14078 0.01082 3.13056 -0.01334 -0.00502 3.13427 -3.12172 0.01702 0.00700 -3.13744 3.11861 -0.04264 -0.00971 3.11223 -2.06901 0.00805 2.08283 1.07481 -3.13131 -1.05653 3.13924 -0.00333 0.00514 -3.13743 -3.13957 0.00209 -0.00514 3.13653 3.13648 0.00453 0.00238 -3.12957 0.00039 -3.14127 -3.13833 0.00319 0.00511 3.13694 -3.11702 0.01481 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.004384 0.000888 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.149065e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 17 18 18 19 20 20 20 21 21 22 23 23 24 24 26 27 28 28 28 11 25 17 56 21 57 25 8 9 10 13 18 45 19 22 11 29 30 14 31 32 15 33 34 35 36 13 16 17 37 38 39 40 41 42 43 44 21 22 19 23 24 28 25 26 27 46 47 48 26 49 27 50 51 52 53 54 55 1.4882 1.4068 1.406 0.9893 1.4849 0.9917 1.2601 1.4828 1.4834 1.4849 1.4771 1.3913 1.0212 1.3627 1.3645 1.5352 1.1054 1.1154 1.5543 1.1057 1.1069 1.54 1.1062 1.1198 1.1039 1.1049 1.5197 1.4234 1.4153 1.1042 1.1071 1.1061 1.1053 1.1057 1.105 1.1055 1.1043 1.5117 1.413 1.4275 1.4326 1.4302 1.5151 1.4786 1.4237 1.4201 1.1095 1.1088 1.096 1.3989 1.0974 1.4047 1.0937 1.0952 1.0939 1.1087 1.1003 1.109 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 11 17 21 8 8 9 13 13 18 19 5 5 5 11 11 29 5 5 5 14 14 31 5 5 5 15 15 33 1 1 1 8 8 35 13 13 16 6 6 6 12 12 37 9 9 9 39 39 40 10 10 10 42 42 43 12 12 21 2 2 12 6 6 23 7 7 17 25 25 26 3 3 3 16 16 46 7 7 16 18 18 26 18 18 27 1 1 4 20 20 23 20 20 24 19 19 19 53 53 54 1 2 3 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 25 56 57 9 10 10 18 45 45 22 11 29 30 29 30 30 14 31 32 31 32 32 15 33 34 33 34 34 8 35 36 35 36 36 16 17 17 12 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 21 22 22 12 19 19 23 24 24 17 28 28 26 27 27 16 46 47 46 47 47 16 48 48 26 49 49 27 50 50 4 20 20 23 51 51 24 52 52 53 54 55 54 55 55 115.701 110.8108 108.604 114.3611 112.9161 115.5366 124.2609 116.4678 117.437 118.3452 109.9804 109.2282 112.9848 108.6605 109.0806 106.7783 116.3045 108.2224 107.3104 109.2897 109.1507 106.0783 113.3629 107.1995 112.0012 108.4118 109.4651 106.0526 106.462 109.4289 109.0973 111.2484 112.4992 108.0583 121.7637 120.9268 117.3072 110.4474 108.9225 111.1132 107.6483 109.8877 108.7336 110.1611 111.7243 111.2328 107.7041 107.8518 108.0126 112.1891 110.1118 110.1275 107.4364 108.269 108.5972 121.4353 118.5014 120.0629 117.4271 121.7244 120.8476 119.324 122.2815 118.3902 121.0538 117.8389 121.1072 118.5137 122.8936 118.5914 108.081 109.8398 110.3715 110.0467 109.5137 108.979 123.9441 115.7342 120.3195 120.7034 119.3171 119.9793 120.3428 120.3222 119.3255 122.038 112.352 125.6099 120.8662 118.3451 120.7887 121.1037 118.8285 120.0654 112.3018 108.3966 112.2819 107.8164 108.1347 107.7194 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 25 25 25 11 11 56 56 57 57 57 9 9 9 10 10 10 8 8 8 10 10 10 8 8 8 9 9 9 18 18 18 45 45 45 13 13 45 45 22 22 19 19 5 5 5 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 5 5 5 33 33 33 34 34 34 16 16 16 17 17 17 13 13 17 17 13 13 16 16 12 12 12 22 22 22 12 12 21 21 2 2 12 12 6 6 24 24 6 6 23 23 7 7 7 17 17 17 26 26 27 27 25 25 27 27 25 25 26 26 18 18 49 49 18 18 50 1 1 1 1 1 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 11 11 11 25 25 17 17 21 21 21 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 18 18 18 18 19 19 22 22 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 13 13 13 13 13 13 16 16 16 16 17 17 17 17 21 21 21 21 21 21 22 22 22 22 19 19 19 19 23 23 23 23 24 24 24 24 28 28 28 28 28 28 25 25 25 25 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 8 35 36 4 20 12 19 16 46 47 11 29 30 11 29 30 14 31 32 14 31 32 15 33 34 15 33 34 12 37 38 12 37 38 23 24 23 24 17 28 16 48 1 35 36 1 35 36 1 35 36 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 6 37 38 6 37 38 21 22 21 22 2 19 2 19 3 46 47 3 46 47 7 48 7 48 7 28 7 28 26 49 26 49 27 50 27 50 53 54 55 53 54 55 1 4 1 4 23 51 23 51 24 52 24 52 20 51 20 51 20 52 20 -173.3207 66.3513 -51.6811 0.903 -179.1505 -177.6357 2.7057 -174.4692 -54.3935 65.7911 140.4889 21.3203 -97.3672 -84.6661 156.1653 37.4778 68.5136 -168.0713 -53.9913 -65.1204 58.2947 172.3746 163.4495 43.8541 -72.0758 -62.2606 178.144 62.2141 -162.9209 -44.8957 74.8611 32.9413 150.9665 -89.2767 -175.6976 5.0719 -11.7005 169.069 0.2312 -179.6447 -0.0056 179.4516 176.0342 -64.8184 56.5846 -64.4505 54.6968 176.0999 51.6032 170.7505 -67.8464 -178.0387 62.2909 -58.5007 59.1014 -60.5689 178.6394 -56.5031 -176.1734 63.0349 67.3629 -173.0345 -53.3045 -173.7371 -54.1345 65.5956 -58.475 61.1275 -179.1424 78.3931 -40.4103 -158.6717 -102.1827 139.0139 20.7525 -0.6761 179.5615 179.8798 0.1174 0.9864 -179.3519 -179.5646 0.0972 67.4475 -52.4982 -172.274 -112.7938 127.2605 7.4848 -0.1721 -179.6057 -179.9379 0.6285 179.3652 -0.763 -0.2818 179.59 -178.8593 0.9763 0.4013 -179.7632 178.6809 -2.4457 -0.5565 178.3169 -118.5392 0.4689 119.3448 61.585 -179.4069 -60.531 179.8604 -0.1954 0.2876 -179.7682 -179.8863 0.1177 -0.2948 179.7091 179.7091 0.2618 0.1367 -179.3106 0.0228 -179.9813 -179.8117 0.1843 0.2928 179.7333 -178.5918 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 358.24239999999975 AuxInfo=1/0/N:14,15,28,9,10,26,27,23,24,8,11,22,13,21,19,20,16,18,12,17,25,7,6,5,3,2,4,1/E:(1,2)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,27.1/rA:57OOOO1NNN2CCCCC3CCCC3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s5;s5;s1s8;;s6s12;s9;s10;s12;s2s12;s6;s7s17;;s3s16;s7s16;s18;s18;s1s4s20;s20s23;s20s24;s19;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s15;s15;s15;s6;s21;s21;s22;s23;s24;s26;s27;s28;s28;s28;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3993444 0.0442068 0.0432481 -14.00228 -13.98279 -10.00729 -9.97912 -9.95406 -9.94742 -9.94658 -9.93545 -9.93476 -9.93164 -9.92940 -9.92374 -9.91138 -9.90985 -9.90724 -9.90524 -9.90024 -9.89867 -9.89812 -9.89764 -9.89347 -9.87622 -9.87559 -1.01810 -1.01384 -0.95692 -0.93622 -0.88432 -0.86719 -0.85248 -0.78507 -0.76389 -0.73130 -0.71115 -0.69073 -0.68698 -0.68198 -0.68009 -0.65328 -0.63485 -0.61611 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-0.00100 -0.01460 -0.00233 0.03032 -0.00337 0.00072 0.10288 -0.01973 0.15120 0.00679 -0.06171 -0.03411 -0.96015 0.01060 -0.03186 -0.21626 -0.62247 0.12477 -0.29783 -0.10981 -0.01580 0.25817 0.01246 -0.12624 0.06105 0.00690 0.05179 -0.03382 0.18308 0.06291 -0.35372 -0.66100 0.00635 0.25418 -0.05844 -0.02041 0.28023 0.06308 -0.70266 0.07970 -0.20721 -0.06453 0.12591 0.23401 0.10280 -0.00984 -0.04790 0.07535 -0.55525 -0.13761 -0.18180 0.05451 0.09754 0.01733 -0.13717 0.02533 -0.13298 0.00430 -0.02522 0.07447 -0.04001 -0.00841 -0.00166 -0.27613 0.02298 0.08539 0.00085 -0.10770 0.10745 -0.17054 -0.12314 0.25953 0.05226 0.02090 0.01698 -0.20059 -0.03386 -0.01096 0.19344 -0.11866 -0.12152 -0.18020 0.06420 0.05610 -0.06357 0.11963 -0.20666 -0.11143 -0.02605 -0.06105 0.14353 0.15144 -0.04824 -0.03200 -0.06072 0.12043 0.10843 -0.01108 0.35361 -0.03270 0.31115 -0.01754 0.08631 0.36481 0.00315 -0.05181 0.15799 0.06636 0.04383 0.27325 -0.05700 -0.05167 0.03129 -0.03111 -0.00077 -0.02746 0.15248 0.17245 0.02186 -0.05737 0.05160 0.27006 0.12916 -0.01707 -0.18940 0.02969 0.05333 -0.09226 0.00949 0.01600 0.07188 -0.13241 -0.09035 0.02797 -0.04202 -0.08049 0.04399 -0.17242 -0.16277 0.17544 0.19579 -0.02328 0.08123 0.21584 -0.01542 0.22724 -0.04307 0.40393 -0.87722 0.06119 -1.04388 -0.81308 -0.20615 0.82974 0.23031 0.13654 0.93909 -0.14915 0.12922 -0.53434 -0.27458 0.10430 0.20968 -0.26844 -0.26979 -0.19076 0.41961 -0.24923 0.21607 -0.25488 0.08118 0.03026 0.06510 0.00965 0.07937 -0.05354 0.03203 0.01329 -0.06545 -0.01181 -0.00777 0.01148 0.07640 0.13383 -0.00750 0.01115 -0.24934 0.02115 -0.05329 0.05041 0.06256 0.27809 -0.20567 0.15527 0.13893 0.14018 -0.40841 0.11550 0.44988 0.04231 -0.04669 -0.06952 0.50548 0.00940 -0.09791 0.03917 -0.00462 -0.16798 0.01688 -0.02904 0.15270 0.02542 -0.02224 -0.02744 0.00018 -0.00140 0.00086 0.00011 -0.00018 -0.01280 0.02314 -0.00012 -0.00744 -0.03331 -0.00542 -0.00088 -0.01190 0.00143 -0.02153 -0.00029 -0.00287 0.01880 0.00658 0.00547 -0.00109 -0.00507 -0.02238 -0.00308 0.00091 -0.00065 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 1 -1.9315 -2.1076 0.3324 2.8781 -164.0477 -173.4018 -150.0348 -31.6135 -4.3258 6.0502 -1.5529 -10.9070 12.4599 -31.6135 -4.3258 6.0502 113.4670 26.5184 -8.5470 -46.3240 -5.5403 84.3098 -112.2490 -14.8127 -7.7035 -26.5222 -29658.2726 -2211.2078 -1310.5895 -972.6752 -704.4415 -15.0437 44.4751 5.4925 112.0794 -5417.3332 -4467.3764 -527.8659 119.3354 82.8056 89.7617 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 358.24239999999975 AuxInfo=1/0/N:14,15,28,9,10,26,27,23,24,8,11,22,13,21,19,20,16,18,12,17,25,7,6,5,3,2,4,1/E:(1,2)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,27.1/rA:57OOOO1NNN2CCCCC3CCCC3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s5;s5;s1s8;;s6s12;s9;s10;s12;s2s12;s6;s7s17;;s3s16;s7s16;s18;s18;s1s4s20;s20s23;s20s24;s19;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s15;s15;s15;s6;s21;s21;s22;s23;s24;s26;s27;s28;s28;s28;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4314659 0.0422272 0.0413192 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= 307 307 307 307 307 MxSgAt= 57 MxSgA2= 57. 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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 57 57 57 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= 25651 NPrTT= 129961 LenC2= 17092 LenP2D= 51382. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 5.77D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 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= 304 304 304 304 304 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1280.53824578357 -1280.61368035643 -0.075434572862 -1280.93244588278 -0.318765526347 -1279.65837976232 1.274066120454 -1280.93400538292 -1.275625620594 -1281.07362749317 -0.139622110255 -1281.07423701947 -0.000609526305 -1281.07485903125 -0.000622011772 -1281.07492508912 -0.000066057871 -1281.07493246513 -0.000007376015 -1281.07502002027 -0.000087555140 -1281.07502005704 -0.000000036769 -1281.07502039719 -0.000000340144 -1281.07502054094 -0.000000143752 -1281.07502057251 -0.000000031573 -1281.07502057341 -0.000000000897 -1281.07502057368 -0.000000000275 -1281.07502057369 -0.000000000010 -1281.07502057 18 1.276975653108e+03 -7.861977041143e+03 2.867369301661e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1661003054. IVT= 366128 IEndB= 366128 NGot= 4160749568 MDV= 2519225455 LenX= 2519225455 LenY= 2519110770 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 57291 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.59928354e-01 -8.29178961e-01 1.30788841e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 8 8 8 8 7 7 7 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 1 1 1 1 1 -0.010515070 -0.021618066 0.009041331 0.029892396 0.003803088 0.011984034 -0.000423668 -0.029173466 0.018416225 0.032487090 0.043166802 -0.017471725 -0.001709717 0.006897078 0.001719326 0.026755150 0.020788088 -0.012429714 -0.002124793 -0.001798433 -0.003625753 -0.013164652 0.009497049 0.004910845 -0.003520887 -0.003711782 0.010485556 0.011241231 0.020992813 -0.010039357 0.027086382 0.004880963 -0.000488433 0.029933380 -0.001902781 0.004239827 -0.004650454 -0.011935122 0.012817166 0.008926630 -0.022414395 0.013487806 0.008885708 -0.003492730 -0.007832368 0.003891498 -0.001406974 -0.008734033 -0.002828934 -0.005526278 -0.013526644 -0.044626219 -0.010396930 0.003518325 -0.036398864 0.003739472 0.004486272 0.027092505 -0.003456211 0.002418937 -0.002967423 0.017078644 -0.014110357 -0.021680450 -0.002674225 -0.010571104 0.008192033 0.018115184 -0.007485737 0.014099740 -0.016354641 0.007241122 -0.052481585 -0.018495665 0.006321630 -0.012396940 0.011462021 -0.005377857 -0.011284649 -0.013497181 0.005169166 -0.005072726 0.001833186 0.003688286 0.001938818 -0.000884506 0.006150006 -0.004476615 -0.008127790 -0.007828062 0.005592561 0.002395076 -0.003960328 -0.004521663 0.003253853 0.004371081 -0.006246695 0.005089771 -0.002088458 -0.004162851 -0.012401532 -0.002626888 0.004679702 0.004423364 0.001054243 0.005414869 0.003557925 -0.005510179 0.001722187 -0.005806296 -0.006727293 0.000933025 0.000012494 0.008699891 0.002096804 -0.006393056 0.004646077 0.001591044 -0.000430174 -0.006481390 -0.006101723 0.001212866 -0.001828517 0.003968494 -0.004444687 0.003902171 0.002833449 -0.000204872 -0.006525660 -0.000604250 0.004291872 0.003950226 -0.004640206 0.001714392 0.000245457 0.007708877 0.009952743 0.003176757 -0.008508808 0.007451526 -0.006774303 -0.001285894 -0.003118125 -0.007071512 -0.005216544 0.003828262 -0.001654985 -0.005254987 -0.003314567 0.001582383 0.005879663 0.003267273 -0.001140797 0.007012978 0.000610171 0.000032105 0.000394790 0.009075361 0.005385982 -0.001338370 -0.001225920 -0.002872790 -0.000097949 -0.002342448 0.010165207 -0.010256924 0.005795700 0.012897243 0.008309509 -0.011638183 -0.011420440 0.052481585 0.011975775 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1281.11338663031 -1281.11340365100 -0.000017020682 -1281.11340290011 0.000000750887 -1281.11340387322 -0.000000973111 -1281.11340387745 -0.000000004231 -1281.11340388337 -0.000000005920 -1281.11340388386 -0.000000000484 -1281.11340388384 0.000000000011 -1281.11340388391 -0.000000000067 -1281.11340388 9 1.274861276935e+03 -7.782057036346e+03 2.828927258780e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1661003054. IVT= 366128 IEndB= 366128 NGot= 4160749568 MDV= 2519225455 LenX= 2519225455 LenY= 2519110770 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 57291 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.814309 -18.785131 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0.479718 0.491514 0.496681 0.500649 0.518697 0.522421 0.526253 0.537989 0.542213 0.556480 0.561789 0.580962 0.583060 0.592458 0.611257 0.627746 0.631984 0.645429 0.646333 0.653017 0.657301 0.673058 0.691530 0.714116 0.719769 0.730102 0.734820 0.746060 0.759290 0.772703 0.783447 0.797435 0.806608 0.819633 0.836753 0.839445 0.842962 0.853274 0.859144 0.864295 0.872152 0.887714 0.897026 0.906514 0.921555 0.929353 0.934181 0.946825 0.948638 0.954315 0.965222 0.966780 0.977981 0.980747 0.989121 0.993426 1.013925 1.031921 1.041339 1.042677 1.052654 1.059727 1.070290 1.075695 1.085879 1.091247 1.095980 1.103673 1.108447 1.121688 1.122455 1.131980 1.136332 1.140154 1.159680 1.161955 1.173598 1.181064 1.193490 1.205563 1.215589 1.227252 1.269398 1.293615 1.296354 1.303632 1.325211 1.361005 1.369228 1.393502 1.436240 1.446664 1.483561 1.502388 1.582186 1.663381 1.694455 1.703686 1.785832 22.283112 22.333541 22.488233 22.502851 22.538529 22.541893 22.561432 22.572638 22.577784 22.587218 22.592608 22.625731 22.631303 22.641936 22.645117 22.652587 22.667069 22.678033 22.733249 22.753859 22.788804 31.521480 31.534406 31.543774 41.466965 41.499699 41.536252 41.578383 29.116781 29.115815 29.119219 29.117298 22.046015 22.046077 22.049879 15.956339 15.954593 15.958574 15.955079 15.957196 15.956870 15.953524 15.954002 15.958357 15.953297 15.957729 15.959383 15.959298 15.955478 15.954193 15.953470 15.954771 15.954739 15.954587 15.957470 15.957097 2.564272 2.474263 2.536779 2.797053 1.848675 1.837575 1.728803 1.562090 1.684935 1.722030 1.618174 1.547758 1.402249 1.594690 1.584375 1.586688 1.622991 1.683131 1.691999 1.626611 1.371915 1.453661 1.611468 1.555725 1.697522 1.606493 1.388126 1.320474 1.412958 1.437517 1.535546 1.473104 1.114954 1.227870 1.221517 1.183284 1.077782 1.304835 1.520012 1.298866 1.526929 1.465486 1.233782 1.287390 1.324063 1.453838 1.453080 1.058969 1.397449 1.569866 1.450321 1.544732 1.537042 1.725732 1.339446 1.372336 1.526910 1.247680 1.290033 1.250736 1.450525 1.250067 2.094105 1.294681 1.492790 1.741790 1.437441 1.436778 2.129285 2.169051 1.261865 1.664005 1.930864 2.452524 1.614332 1.738821 1.693272 1.880007 1.723258 1.376417 1.522953 1.923190 1.604484 1.443752 1.993559 1.755521 1.272855 1.436682 1.404802 1.067734 1.418576 1.018290 1.416941 1.154474 1.434196 1.477211 1.483728 1.243396 1.238122 1.161272 1.605134 1.540399 1.286011 1.551744 1.494179 1.336589 1.413293 1.234612 1.212459 1.447090 1.398849 1.261303 1.387947 1.245795 1.112763 1.197139 1.507068 1.367591 1.413187 1.366992 1.779913 1.554597 1.604808 1.530828 1.385875 1.478161 1.429793 1.642651 1.348130 1.336728 1.684546 1.456447 1.447836 1.395367 1.453618 1.542422 1.611735 1.576445 1.577046 1.728420 1.487847 1.372270 1.493215 1.698020 1.385208 1.485828 1.633326 1.495012 1.463702 1.577656 1.860806 1.456171 1.654827 1.785359 1.905112 1.845596 1.728832 1.817374 2.002814 1.658253 2.039804 2.059594 1.926031 2.228201 2.084836 2.026550 2.273721 2.142709 1.873443 2.068668 2.327611 1.874513 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57.410256 57.406002 57.409036 57.416751 57.407918 57.407851 57.400949 57.403957 57.405459 57.400947 57.395799 57.379302 57.385810 57.384240 57.383953 57.394772 57.391773 57.399226 57.390921 57.382003 80.069054 80.072123 80.070744 105.852172 105.845561 105.849179 105.840128 1.274861276935D+03 PT13230S 2017-05-18T17:28:32.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S 1.13225 0.85938 0.94233 0.87927 1.03787 1.18214 1.25262 0.18762 0.35084 0.43525 1.13220 0.85954 0.94424 0.87616 1.19248 1.25908 1.04406 0.38524 0.46057 0.24037 1.13232 0.85948 0.94605 0.90258 1.28460 1.01121 1.16344 0.46352 0.26239 0.38974 1.13245 0.85923 0.97084 0.84200 1.28303 1.08461 1.04049 0.39901 0.26676 0.36189 1.15938 0.83085 0.83583 0.73746 0.91968 1.17860 0.92959 0.05646 0.35312 0.03808 1.15905 0.83122 0.81190 0.72770 0.95290 0.99704 1.18367 0.16043 0.15781 0.44512 1.15978 0.83026 0.89373 0.73749 1.16427 0.84469 0.91753 0.27359 0.21613 -0.05535 1.17426 0.81412 0.73261 0.62032 0.81017 0.90630 0.94998 0.04115 0.14486 0.19549 1.17427 0.81421 0.73375 0.61081 0.94053 0.83645 0.88022 0.19930 0.07028 0.14209 1.17426 0.81422 0.73366 0.59721 0.88792 0.94686 0.82778 0.06795 0.19604 0.09100 1.17431 0.81410 0.74796 0.59127 0.69224 0.95048 0.98250 0.00939 0.11741 0.20256 1.17427 0.81378 0.75009 0.40809 0.91326 0.81301 0.90700 -0.12943 0.18900 -0.00637 1.17415 0.81415 0.72382 0.72442 0.88283 0.85315 0.96433 0.11721 0.09146 0.20691 1.17418 0.81438 0.72569 0.66950 0.92484 0.88808 0.92470 0.24437 0.14423 0.22965 1.17420 0.81432 0.72585 0.68095 0.87346 0.92969 0.92675 0.12885 0.23984 0.23878 1.17429 0.81379 0.75624 0.37702 0.93251 0.81074 0.89234 -0.15877 0.11499 -0.16044 1.17427 0.81377 0.76786 0.29878 0.94304 0.83758 0.82271 0.02404 0.17957 0.06021 1.17440 0.81403 0.77355 0.26202 0.83962 0.93491 0.81033 -0.08495 -0.13936 0.12209 1.17428 0.81396 0.75814 0.32441 0.91345 0.81787 0.87968 0.11662 0.19778 0.03080 1.17424 0.81387 0.75029 0.44412 0.89252 0.91551 0.84627 -0.04301 -0.16445 0.16536 1.17426 0.81411 0.73484 0.74381 0.96719 0.74116 0.93938 0.24073 0.03801 0.20339 1.17433 0.81400 0.76290 0.51628 0.92662 0.79500 0.90104 0.18568 0.23966 0.24949 1.17427 0.81409 0.74402 0.53120 0.93397 0.89898 0.82804 0.15580 0.11219 0.24230 1.17425 0.81406 0.74466 0.52220 0.92714 0.91296 0.82815 -0.01490 0.18386 0.25724 1.17449 0.81384 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-0.310555 -0.250675 0.247409 -0.494436 -0.685584 -0.697881 0.392770 0.033975 0.468904 0.018823 0.221590 -0.528850 -0.555714 -0.422876 -0.352345 0.177112 -0.337885 -0.358572 -0.818799 0.219606 0.201414 0.220522 0.216246 0.208421 0.183698 0.234805 0.224634 0.256656 0.264014 0.215972 0.219887 0.223496 0.213247 0.211928 0.231441 0.297639 0.229820 0.206548 0.254069 0.221203 0.239425 0.265657 0.263394 0.231630 0.283375 0.231035 0.379393 0.353970 0.00000 -1.22520561e+00 -7.45198760e-01 3.21721599e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1142 -1.8941 0.8177 3.7355 -153.6167 -173.1504 -154.6427 -30.7036 -9.9713 5.4517 6.8533 -12.6805 5.8272 -30.7036 -9.9713 5.4517 9.6455 31.6804 -19.2950 -46.8898 7.2090 144.2647 -83.0609 -9.3791 -8.4818 -18.4763 -30015.6058 -2133.3270 -1268.3530 -694.4801 -1019.8418 307.7373 11.1200 133.0597 52.4430 -5653.8184 -4773.0537 -539.4512 132.5862 99.5218 169.1096 0 -1281.1134039 3.778E-9 7.143E-6 5.0952253,-9.4276122,4.3323869,-22.8273785,-7.4134046,4.0532026 C01 [X(C21H29N3O4)] -1.2252056 -0.7451988 0.3217216 @ -0.000008823 0.000001638 0.000006888 0.000008085 0.000001094 0.000022517 -0.000000089 -0.000014434 0.000002634 0.000000563 0.000001179 -0.000002770 0.000002419 -0.000020246 -0.000017235 0.000007382 0.000011687 0.000026202 0.000004156 -0.000004355 -0.000003588 0.000004960 0.000004127 0.000007639 -0.000005394 0.000026824 -0.000002903 -0.000005716 -0.000016389 0.000014584 0.000017341 -0.000000807 -0.000009895 0.000006113 0.000013562 0.000011434 -0.000003592 0.000003896 -0.000015268 -0.000000483 -0.000008173 -0.000014984 -0.000000053 0.000005023 -0.000007908 -0.000010173 -0.000001712 -0.000012444 -0.000015952 0.000001383 -0.000022496 -0.000006801 -0.000007374 -0.000000602 0.000013535 0.000000891 0.000015892 0.000006049 0.000007655 -0.000005125 -0.000002264 0.000019528 0.000002655 -0.000001214 0.000002201 0.000006383 0.000009070 0.000003952 -0.000002484 -0.000008312 0.000002700 0.000001365 -0.000002740 -0.000005394 0.000001364 -0.000006346 -0.000002615 0.000002388 0.000002776 -0.000001020 0.000001551 -0.000001603 -0.000002513 0.000005436 -0.000000343 -0.000012020 -0.000005022 0.000000376 0.000004496 -0.000000571 -0.000002238 -0.000004536 -0.000003674 0.000002057 -0.000005948 -0.000001129 -0.000003907 0.000000591 -0.000002042 -0.000000454 0.000005929 -0.000004877 -0.000006805 -0.000000082 0.000003082 0.000002849 -0.000002142 0.000002814 0.000002091 -0.000002894 0.000000872 0.000004786 -0.000002994 0.000003261 -0.000002069 -0.000003257 0.000000255 0.000003252 -0.000005592 -0.000001541 -0.000002357 0.000000817 -0.000003913 -0.000001752 -0.000000953 0.000002405 0.000003038 -0.000004643 -0.000002632 0.000000519 -0.000004451 -0.000004726 -0.000000765 -0.000004068 -0.000005314 -0.000003367 -0.000003967 0.000002687 -0.000000803 0.000003480 0.000000494 -0.000001102 0.000003387 0.000002403 -0.000000985 -0.000000661 0.000001212 -0.000000473 -0.000002303 0.000000622 0.000001948 0.000000423 -0.000000262 -0.000001473 -0.000000966 -0.000000855 -0.000001714 0.000003185 0.000001621 0.000000996 0.000006285 0.000004182 0.000003008 0.000001080 -0.000001198 0.000003095 0.000004454 -0.000003508 -0.000000303 0.000005041 0.000004123 358.24239999999975 AuxInfo=1/0/N:14,15,28,9,10,26,27,23,24,8,11,22,13,21,19,20,16,18,12,17,25,7,6,5,3,2,4,1/E:(1,2)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,27.1/rA:57OOOO1NNN2CCCCC3CCCC3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s5;s5;s1s8;;s6s12;s9;s10;s12;s2s12;s6;s7s17;;s3s16;s7s16;s18;s18;s1s4s20;s20s23;s20s24;s19;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s15;s15;s15;s6;s21;s21;s22;s23;s24;s26;s27;s28;s28;s28;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000052269 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 165 C1[X(C21H29N3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 358.24239999999975 0 1 AuxInfo=1/0/N:14,15,28,9,10,26,27,23,24,8,11,22,13,21,19,20,16,18,12,17,25,7,6,5,3,2,4,1/E:(1,2)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,27.1/rA:57OOOO1NNN2CCCCC3CCCC3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s5;s5;s1s8;;s6s12;s9;s10;s12;s2s12;s6;s7s17;;s3s16;s7s16;s18;s18;s1s4s20;s20s23;s20s24;s19;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s15;s15;s15;s6;s21;s21;s22;s23;s24;s26;s27;s28;s28;s28;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-671.inp" -scrdir="/scratch/" chk=000052269-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 000052269 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 16 16 16 16 14 14 14 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 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000172 0.000038 0.076782 0.022903 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.712930e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2397.1550798160 338 788 338 104 104 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 57 57 57 1.00e+00 60 F C21H29N3O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 358.24239999999975 AuxInfo=1/0/N:14,15,28,9,10,26,27,23,24,8,11,22,13,21,19,20,16,18,12,17,25,7,6,5,3,2,4,1/E:(1,2)(4,5)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2,27.1/rA:57OOOO1NNN2CCCCC3CCCC3C3C3C3C3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s5;s5;s5;s1s8;;s6s12;s9;s10;s12;s2s12;s6;s7s17;;s3s16;s7s16;s18;s18;s1s4s20;s20s23;s20s24;s19;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s15;s15;s15;s6;s21;s21;s22;s23;s24;s26;s27;s28;s28;s28;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4314660 0.0422272 0.0413192 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= 25651 NPrTT= 129961 LenC2= 17092 LenP2D= 51382. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 5.77D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 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= 304 304 304 304 304 MxSgAt= 57 MxSgA2= 57. 1 Closed 1 0 1 -1280.60710721898 -1280.62879603168 -0.021688812692 -1280.92812085161 -0.299324819933 -1277.43691539814 3.491205453475 -1280.52319170328 -3.086276305147 -1281.07161950223 -0.548427798950 -1281.10219771183 -0.030578209599 -1281.11162367197 -0.009425960139 -1281.11307315804 -0.001449486068 -1281.11318877176 -0.000115613719 -1281.11320043766 -0.000011665899 -1281.11333722024 -0.000136782585 -1281.11334429345 -0.000007073212 -1281.11334139720 0.000002896259 -1281.11334487260 -0.000003475403 -1281.11334503208 -0.000000159479 -1281.11334503522 -0.000000003144 -1281.11334503535 -0.000000000131 -1281.11334503549 -0.000000000136 -1281.11334504 19 1.274861556062e+03 -7.782057495690e+03 2.828927514777e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 366016 IEndB= 366016 NGot= 402653184 MDV= 402418391 LenX= 402418391 LenY= 402303706 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= 57. Will process 58 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111 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= 402652272 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= 540000000 NMat= 174 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= 174 NMatS0= 174 NMatT0= 0 NMatD0= 174 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 171 vectors produced by pass 0 Test12= 2.43D-14 1.00D-09 XBig12= 8.60D+02 2.13D+01. AX will form 171 AO Fock derivatives at one time. 171 vectors produced by pass 1 Test12= 2.43D-14 1.00D-09 XBig12= 2.81D+02 2.63D+00. 171 vectors produced by pass 2 Test12= 2.43D-14 1.00D-09 XBig12= 8.56D-01 6.09D-02. 171 vectors produced by pass 3 Test12= 2.43D-14 1.00D-09 XBig12= 3.93D-04 1.40D-03. 102 vectors produced by pass 4 Test12= 2.43D-14 1.00D-09 XBig12= 4.87D-08 2.13D-05. 11 vectors produced by pass 5 Test12= 2.43D-14 1.00D-09 XBig12= 7.47D-12 1.89D-07. 3 vectors produced by pass 6 Test12= 2.43D-14 1.00D-09 XBig12= 2.70D-15 3.55D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 800 with 174 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 291.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 442.255 1.186 216.103 -16.441 -1.220 215.566 684.749 20.138 401.910 -23.499 -10.404 396.955 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10348.300S 2017-05-18T18:11:59.000+02:00 -18.81432 -18.78513 -18.77307 -18.73643 -14.02494 -14.00853 -13.98116 -10.00711 -9.98705 -9.96201 -9.95999 -9.95646 -9.94132 -9.94023 -9.93888 -9.93589 -9.93343 -9.91562 -9.91419 -9.91398 -9.91342 -9.90663 -9.90574 -9.90530 -9.90381 -9.90184 -9.88015 -9.87885 -0.99325 -0.98350 -0.93580 -0.90608 -0.87703 -0.86617 -0.82942 -0.77530 -0.75771 -0.72531 -0.69875 -0.68526 -0.67940 -0.67727 -0.67552 -0.64501 -0.62934 -0.61523 -0.57971 -0.57654 -0.56730 -0.56482 -0.55156 -0.53330 -0.50523 -0.49961 -0.49453 -0.48612 -0.47811 -0.46579 -0.46340 -0.44505 -0.43120 -0.42868 -0.41851 -0.41131 -0.40898 -0.39911 -0.39466 -0.39280 -0.38925 -0.38692 -0.38227 -0.37554 -0.37310 -0.36876 -0.36683 -0.36321 -0.36002 -0.35124 -0.35049 -0.34664 -0.34399 -0.33731 -0.33177 -0.32664 -0.32599 -0.32568 -0.31928 -0.30554 -0.30145 -0.30022 -0.29539 -0.29187 -0.28654 -0.28041 -0.26334 -0.25312 -0.23747 -0.23160 -0.22599 -0.22046 -0.21333 -0.20881 -0.17611 -0.15388 -0.07459 -0.06222 -0.05132 -0.03551 0.01173 0.02478 0.03023 0.05713 0.06010 0.07206 0.08505 0.08689 0.08880 0.09184 0.09843 0.10006 0.10543 0.11112 0.11610 0.11998 0.12473 0.12569 0.12909 0.13159 0.13526 0.13630 0.14160 0.14532 0.15558 0.15718 0.15810 0.15870 0.16099 0.16214 0.16598 0.16788 0.16909 0.17450 0.17556 0.18078 0.18471 0.18763 0.19192 0.20008 0.20406 0.20770 0.20942 0.21302 0.21654 0.22147 0.23102 0.23694 0.23956 0.24263 0.24581 0.24702 0.25635 0.25884 0.26149 0.26913 0.27178 0.27598 0.28125 0.28477 0.28715 0.29266 0.29948 0.30413 0.30863 0.31232 0.31452 0.31707 0.32172 0.32273 0.32303 0.33726 0.33865 0.34655 0.34796 0.35463 0.35524 0.36685 0.36910 0.37016 0.37509 0.37866 0.38298 0.38544 0.38863 0.39233 0.39480 0.39789 0.40262 0.40747 0.41308 0.41603 0.42438 0.42656 0.43085 0.43401 0.44141 0.44702 0.44753 0.46179 0.46821 0.47229 0.47439 0.47972 0.49151 0.49667 0.50066 0.51870 0.52244 0.52626 0.53801 0.54223 0.55648 0.56181 0.58098 0.58307 0.59246 0.61126 0.62775 0.63200 0.64545 0.64633 0.65303 0.65732 0.67304 0.69154 0.71412 0.71978 0.73008 0.73482 0.74606 0.75928 0.77271 0.78344 0.79745 0.80663 0.81965 0.83677 0.83946 0.84298 0.85328 0.85915 0.86431 0.87216 0.88771 0.89703 0.90651 0.92156 0.92937 0.93419 0.94684 0.94865 0.95432 0.96523 0.96679 0.97801 0.98076 0.98913 0.99344 1.01392 1.03192 1.04135 1.04268 1.05268 1.05973 1.07029 1.07569 1.08588 1.09124 1.09598 1.10366 1.10845 1.12170 1.12246 1.13199 1.13634 1.14015 1.15968 1.16197 1.17363 1.18107 1.19352 1.20554 1.21560 1.22726 1.26943 1.29361 1.29635 1.30364 1.32521 1.36100 1.36923 1.39350 1.43624 1.44670 1.48357 1.50239 1.58220 1.66339 1.69446 1.70366 1.78584 22.28312 22.33355 22.48824 22.50285 22.53854 22.54189 22.56143 22.57265 22.57779 22.58722 22.59261 22.62573 22.63130 22.64194 22.64512 22.65259 22.66708 22.67804 22.73325 22.75387 22.78881 31.52148 31.53441 31.54377 41.46697 41.49969 41.53625 41.57838 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 O O O O N N N 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 H H H H H -0.298039 -0.426315 -0.456908 -0.271539 -0.090422 -0.432983 -0.005772 -0.382091 -0.385659 -0.310588 -0.250533 0.247368 -0.494487 -0.685611 -0.697859 0.392921 0.033814 0.468701 0.018974 0.221627 -0.528886 -0.555613 -0.422850 -0.352234 0.177215 -0.337819 -0.358639 -0.818832 0.219613 0.201436 0.220519 0.216238 0.208412 0.183712 0.234777 0.224608 0.256651 0.264026 0.215974 0.219894 0.223501 0.213246 0.211934 0.231437 0.297635 0.229815 0.206539 0.254064 0.221208 0.239383 0.265631 0.263418 0.231615 0.283377 0.231030 0.379397 0.353971 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 O O O N N N C C C C C C C C C C C C C C C C C C C C C -0.298039 -0.046918 -0.102938 -0.271539 -0.090422 -0.135349 -0.005772 0.038957 0.051098 0.081537 0.208852 0.247368 0.026190 -0.026242 -0.041242 0.392921 0.033814 0.468701 0.018974 0.221627 -0.092531 -0.301550 -0.201642 -0.112851 0.177215 -0.072188 -0.095221 -0.072810 0.00000 -1.20448319e+00 -7.59081537e-01 3.63876627e-01 4.42255056e+02 1.18606502e+00 2.16103071e+02 -1.64410766e+01 -1.22002866e+00 2.15566020e+02 -11.5284 -7.3752 -0.0018 0.0010 0.0017 0.7798 2.9717 11.4648 16.3824 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -9.1865 8.3825 16.0323 24.4281 26.4140 43.0365 59.5213 62.2776 69.0191 76.5988 81.4315 97.3860 107.1607 119.3110 122.5610 142.4239 154.4298 164.4876 173.1893 194.1281 207.1593 225.5382 235.2684 264.6731 269.7828 284.2740 285.5113 292.0894 297.7070 303.6017 318.2210 322.1107 329.5648 372.1336 389.1419 404.6600 416.1669 430.5663 466.7264 476.4097 489.2116 499.3307 508.6681 513.5444 537.9433 543.7293 582.7842 620.3288 628.4087 635.2166 676.5436 686.1521 733.2829 748.5655 752.3981 771.4525 774.2592 785.9411 797.3015 812.2310 820.6490 837.3386 846.8471 871.6400 893.9842 901.4387 921.4309 928.8480 942.9218 973.3167 973.8994 983.2477 993.7609 996.0180 1018.0871 1036.5529 1042.6172 1051.0808 1063.7334 1067.5315 1068.6985 1085.2202 1085.9306 1092.7923 1117.0013 1128.0897 1161.0342 1167.4271 1183.7132 1189.6415 1200.6169 1204.8457 1227.3346 1231.9915 1244.1241 1254.6101 1259.9407 1270.9941 1283.0489 1287.8633 1297.9273 1315.6630 1318.8399 1334.2577 1339.3894 1342.3982 1361.0933 1369.7050 1374.1529 1374.7748 1384.0807 1387.4734 1388.2328 1399.5298 1413.2851 1441.3528 1454.5603 1458.4792 1467.3190 1468.4119 1474.1686 1475.3757 1477.5651 1478.4121 1479.8240 1481.9720 1483.0897 1489.3674 1491.6949 1497.7981 1522.1000 1560.1624 1569.5450 1600.9471 1610.6243 1630.8138 2856.9853 2905.5659 2959.0273 2959.6680 2977.3952 2983.5352 2983.6732 2992.0031 3012.7531 3015.7901 3019.7454 3030.6393 3036.7576 3042.3100 3049.8546 3072.8401 3076.0113 3080.4099 3087.1344 3090.1232 3115.2482 3117.8135 3128.1258 3153.7781 3157.7547 3175.8795 3547.1029 3552.7173 3582.9177 4.5881 3.6347 4.5432 4.5642 4.7565 5.2721 4.4691 2.9743 4.5202 4.3698 3.1819 3.2316 4.1550 3.4206 3.8946 3.5126 1.1093 2.4764 2.2225 4.0264 4.3941 1.2620 2.8447 1.2006 1.8153 1.9922 2.3144 4.2582 3.6032 2.7473 3.2917 3.5108 1.3530 3.9208 4.2536 2.3597 2.9321 3.8107 3.2130 1.5142 2.7685 3.8370 2.7800 3.9164 3.8253 4.4157 5.0293 6.0910 5.9597 6.3815 4.0896 5.8588 3.4662 4.3441 4.6258 1.6329 1.9200 1.3810 1.7833 1.7327 1.2817 1.9049 4.5271 3.2197 2.0694 1.6106 6.8296 1.9590 5.2870 1.3771 2.4247 1.3436 1.7102 3.0692 1.7526 2.4951 1.5432 4.9486 2.0340 1.7967 3.3175 3.2720 2.1934 2.9777 1.6635 1.3868 1.3610 1.6501 1.1589 1.2515 1.4016 2.0801 1.8710 1.7377 1.5752 3.4697 1.8313 1.1183 1.5481 1.2580 1.4294 1.5431 1.4113 1.3468 4.5027 1.2323 1.7166 1.3280 1.4586 2.1584 1.4223 1.7037 1.2586 2.3678 1.4847 4.0912 1.3079 1.0623 1.0541 1.0660 1.6345 1.0994 1.0494 1.1099 1.0665 1.0487 2.0388 1.0785 1.1375 1.0767 3.3605 6.8160 5.1093 7.2102 10.4287 6.5230 1.0718 1.0693 1.0405 1.0554 1.0349 1.0369 1.0607 1.0608 1.1074 1.0611 1.0826 1.0978 1.0937 1.0978 1.1012 1.0989 1.0993 1.1007 1.1080 1.1004 1.0943 1.0890 1.0919 1.0872 1.0950 1.0962 1.0767 1.0664 1.0655 0.0002 0.0002 0.0007 0.0016 0.0020 0.0058 0.0093 0.0068 0.0127 0.0151 0.0124 0.0181 0.0281 0.0287 0.0345 0.0420 0.0156 0.0395 0.0393 0.0894 0.1111 0.0378 0.0928 0.0496 0.0778 0.0949 0.1112 0.2140 0.1882 0.1492 0.1964 0.2146 0.0866 0.3199 0.3795 0.2277 0.2992 0.4162 0.4124 0.2025 0.3904 0.5637 0.4238 0.6085 0.6522 0.7692 1.0064 1.3810 1.3866 1.5171 1.1029 1.6252 1.0981 1.4342 1.5429 0.5726 0.6782 0.5026 0.6679 0.6735 0.5086 0.7869 1.9128 1.4412 0.9745 0.7711 3.4164 0.9958 2.7696 0.7686 1.3550 0.7653 0.9951 1.7940 1.0703 1.5795 0.9884 3.2211 1.3560 1.2064 2.2324 2.2704 1.5239 2.0951 1.2229 1.0398 1.0810 1.3250 0.9568 1.0435 1.1903 1.7791 1.6605 1.5540 1.4365 3.2178 1.7128 1.0644 1.5015 1.2294 1.4188 1.5737 1.4463 1.4127 4.7592 1.3084 1.8736 1.4679 1.6228 2.4036 1.6053 1.9324 1.4291 2.7325 1.7472 5.0077 1.6304 1.3313 1.3372 1.3543 2.0928 1.4099 1.3499 1.4293 1.3760 1.3571 2.6422 1.4095 1.4913 1.4232 4.5871 9.7750 7.4158 10.8881 15.9393 10.2214 5.1542 5.3186 5.3676 5.4468 5.4053 5.4380 5.5636 5.5949 5.9221 5.6862 5.8167 5.9408 5.9426 5.9867 6.0351 6.1137 6.1282 6.1536 6.2215 6.1911 6.2571 6.2368 6.2952 6.3714 6.4331 6.5145 7.9816 7.9305 8.0592 0.0578 0.2992 0.6260 0.0721 0.7667 0.3521 0.0896 0.3521 1.1118 1.4572 0.4310 0.6306 2.3721 0.9171 3.3281 5.6972 0.2842 3.0601 3.8323 6.6773 3.9412 2.2520 2.5611 185.1266 1.0222 2.9146 5.8704 2.0291 7.6513 8.2465 30.0871 18.2449 84.8562 14.1227 18.6740 3.6712 5.0696 16.5965 23.4330 138.1382 15.9956 24.8028 10.5646 2.2673 4.2755 5.0773 6.4479 0.0891 2.3928 4.1398 24.3217 16.1325 18.6426 4.4683 14.1867 4.3199 2.6031 6.1986 1.0920 24.3010 0.3910 49.1779 18.5086 15.9287 4.2909 35.3610 29.8153 22.0322 23.0526 0.9235 12.1604 0.4584 10.1714 51.4701 22.9814 2.8328 4.4583 475.2131 26.6469 42.4086 59.3410 58.6745 17.4672 13.7142 11.2484 16.5778 9.8512 122.3013 250.0713 151.7916 3.4620 27.4711 20.3648 20.8200 172.5260 104.4387 122.2494 2.0238 80.7947 25.4558 3.4032 52.8543 13.2846 12.7665 26.4778 13.9278 56.5624 14.8213 4.3924 43.8061 25.2325 79.8527 19.8047 47.9204 2.9690 0.4514 11.8876 7.6413 16.4642 6.8757 83.4424 22.4951 18.3296 18.5249 5.8465 4.6429 14.0986 20.1642 52.9443 1.2373 223.6062 4.4077 12.4559 17.7801 404.3675 402.2558 89.8240 67.9004 29.4323 46.4794 27.8345 31.1300 17.8062 48.5317 43.8657 31.7328 14.8431 20.1865 8.2027 19.0916 2.5881 44.4387 65.6773 52.1466 46.3282 39.0640 3.7589 16.0578 17.4192 12.5737 7.7682 8.2645 60.2212 4.0925 48.3257 8 8 8 8 7 7 7 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 1 1 1 1 1 -0.01 0.02 0.05 -0.11 0.09 -0.05 0.13 0.00 0.18 0.00 0.00 0.01 -0.01 -0.03 -0.03 -0.01 0.05 0.05 0.04 -0.08 -0.08 -0.01 -0.03 -0.03 -0.01 -0.10 -0.08 -0.03 0.04 -0.06 -0.01 0.01 0.05 0.00 0.02 0.02 -0.02 0.07 0.08 -0.02 -0.11 -0.16 -0.02 0.04 -0.04 0.07 -0.04 0.03 -0.04 0.03 -0.04 -0.01 0.04 0.05 -0.02 -0.02 -0.09 0.00 0.02 0.04 0.12 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