Gaussian 09 GINC-KIMIK2160 CBGUSER 000158156 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 320.2555999999998 0 1 AuxInfo=1/0/N:11,12,6,7,26,24,25,18,22,23,19,16,8,20,15,13,10,21,17,14,4,5,9,3,2,1/E:(1,2)(3,4)(6,7)(9,10)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,17.3,18.3,19.3,20.3,23.3,25.1/rA:54OO1CCCCCC3C3C3CCCC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s3;s4;s1s2s5;s8;s10;s10;s1;s13;s14;s14;s15;s16;s17s18;s17;s20;s21;s21;s22;s23;s24s25;s4;s5;s6;s6;s6;s7;s7;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s15;s16;s18;s19;s20;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10599.inp" -scrdir="/scratch/" chk=000158156.chk nprocshared=12 mem=21GB #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 000158156 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 16 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 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 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 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 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 (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 1 1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 20 21 21 22 22 23 23 24 24 25 25 26 9 13 9 4 5 6 7 5 8 27 9 28 29 30 31 32 33 34 10 35 11 12 36 37 38 39 40 41 14 42 43 15 16 17 44 18 45 19 20 19 46 47 21 48 49 22 23 24 50 25 51 26 52 26 53 54 1.361 1.4312 1.2227 1.4904 1.5006 1.4918 1.4927 1.4911 1.4754 1.0856 1.4742 1.0868 1.0954 1.0957 1.0956 1.0955 1.0955 1.0958 1.3467 1.0892 1.5025 1.5035 1.0938 1.0949 1.095 1.095 1.0949 1.0949 1.5006 1.0972 1.0973 1.3902 1.3902 1.3948 1.0873 1.3949 1.0865 1.3949 1.4913 1.3948 1.0862 1.0868 1.5156 1.0991 1.0991 1.3831 1.383 1.3949 1.086 1.3948 1.086 1.3948 1.0861 1.3949 1.0862 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 4 4 5 5 6 3 3 5 5 8 3 3 4 4 9 3 3 3 29 29 30 3 3 3 32 32 33 4 4 10 1 1 2 8 8 11 10 10 10 36 36 37 10 10 10 39 39 40 1 1 1 14 14 42 13 13 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 17 17 17 21 21 48 20 20 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 1 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 13 6 7 6 7 7 8 27 8 27 27 9 28 9 28 28 29 30 31 30 31 31 32 33 34 33 34 34 10 35 35 2 5 5 11 12 12 36 37 38 37 38 38 39 40 41 40 41 41 14 42 43 42 43 43 15 16 16 17 44 44 18 45 45 19 20 20 19 46 46 18 47 47 21 48 49 48 49 49 22 23 23 24 50 50 25 51 51 26 52 52 26 53 53 25 54 54 115.404 116.7765 120.3729 119.0951 117.297 113.5013 119.7454 118.0104 117.8896 117.9943 113.1618 120.418 117.0515 118.2053 117.8753 113.4863 113.1901 110.389 110.5431 106.9356 107.6813 107.8864 110.6152 113.2091 110.3162 107.8635 107.7917 106.8231 127.7155 115.0239 117.2562 126.9512 111.4683 121.5805 123.7937 121.1558 115.0505 112.9182 110.1303 110.1652 107.491 107.5334 108.4537 112.3683 110.2498 110.2241 107.6775 107.6582 108.5352 109.0513 109.7335 109.6986 110.2347 110.2312 107.8785 119.6948 119.6412 120.664 119.6708 120.1441 120.185 119.6647 120.9436 119.3916 119.9988 120.0157 119.9855 119.9993 119.9995 120.0012 120.0024 120.795 119.2027 113.9337 109.9268 109.9231 109.3925 109.3874 103.7884 119.144 119.1409 121.7152 119.1461 121.4097 119.4442 119.1441 121.4103 119.4455 119.9934 120.0084 119.9982 119.9988 120.0032 119.998 120.0024 120.0017 119.9959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 9 9 9 6 6 7 7 6 6 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 8 8 27 27 3 3 5 5 27 27 3 3 4 4 28 28 4 4 35 35 8 8 8 12 12 12 8 8 8 11 11 11 1 1 42 42 43 43 13 13 16 16 13 13 15 15 14 14 44 44 14 14 45 45 15 15 20 20 15 15 15 19 19 19 16 16 46 46 17 17 48 48 49 49 20 20 23 23 20 20 22 22 21 21 50 50 21 21 51 51 22 22 52 52 23 23 53 53 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 9 9 13 13 13 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 19 19 19 19 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 2 5 14 42 43 8 27 8 27 9 28 9 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 9 28 9 28 10 35 10 35 10 35 1 2 1 2 1 2 11 12 11 12 36 37 38 36 37 38 39 40 41 39 40 41 15 16 15 16 15 16 17 44 17 44 18 45 18 45 19 20 19 20 19 46 19 46 18 47 18 47 21 48 49 21 48 49 17 47 17 47 22 23 22 23 22 23 24 50 24 50 25 51 25 51 26 52 26 52 26 53 26 53 25 54 25 54 24 54 24 54 -0.0152 179.9769 -179.9974 -59.1594 59.1905 -143.1611 1.6344 1.2742 146.0697 1.1616 146.1191 -142.0379 2.9197 -26.8901 92.932 -147.7804 41.7678 161.5898 -79.1225 -173.7161 -53.894 65.3936 -79.4972 41.694 161.3336 -148.7896 -27.5984 92.0411 66.0156 -172.7932 -53.1536 139.1755 -3.5039 -2.5749 -145.2543 86.4148 -94.3768 156.5106 -24.281 -59.9718 119.2366 85.6898 -94.3177 155.3328 -24.6746 -60.4232 119.5693 0.0087 -179.9994 -179.1844 0.8075 0.0285 -120.1383 120.2738 -179.9639 59.8694 -59.7186 0.0696 -120.0506 120.1476 -179.9378 59.942 -59.8598 -89.9854 90.0059 149.4838 -30.5249 30.5003 -149.5084 179.9962 0.1018 0.005 -179.8894 -179.9913 -0.1285 -0.0001 179.8627 -0.0102 179.9911 179.884 -0.1146 0.0004 179.9682 -179.8645 0.1033 0.0106 179.9693 -179.9908 -0.0321 90.0031 -33.1798 -146.8236 -89.9955 146.8216 33.1778 -0.0057 -179.965 -179.9735 0.0672 90.0017 -89.9863 -146.5252 33.4868 -33.4626 146.5494 -179.9775 0.0552 0.0102 -179.9571 179.9837 -0.0253 -0.004 179.987 -0.0129 -179.9981 179.9551 -0.0301 0.0004 -179.9884 -179.9907 0.0204 0.0096 -179.9989 179.9948 -0.0137 -0.0033 -179.9948 179.9856 -0.006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 292 324 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 54 54 54 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= 22578 NPrTT= 114156 LenC2= 17838 LenP2D= 53523. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 7.25D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Using GEDIIS/GDIIS optimizer. local minimum Step number 76 out of a maximum of 292 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00039 0.00070 0.00102 0.00121 0.00162 0.00191 0.00248 0.00438 0.00595 0.00705 0.01356 0.01619 0.01622 0.01770 0.01839 0.01907 0.02073 0.02102 0.02149 0.02154 0.02158 0.02162 0.02173 0.02174 0.02190 0.02207 0.02232 0.02247 0.02268 0.02353 0.02403 0.02475 0.02535 0.02754 0.02922 0.03029 0.04039 0.04462 0.04768 0.04953 0.05626 0.05803 0.05977 0.06004 0.06147 0.06369 0.06498 0.06541 0.07045 0.07246 0.07316 0.09098 0.10018 0.10288 0.11108 0.12072 0.12992 0.13708 0.14763 0.15454 0.15606 0.15754 0.15811 0.15875 0.15943 0.15982 0.15992 0.15995 0.15997 0.16003 0.16012 0.16017 0.16049 0.16077 0.16091 0.16113 0.16158 0.16180 0.16241 0.16342 0.16651 0.18345 0.18940 0.20590 0.21437 0.21577 0.21981 0.22152 0.22460 0.22655 0.22964 0.23214 0.23434 0.24012 0.24202 0.24287 0.25004 0.25122 0.26142 0.27334 0.28554 0.29341 0.30695 0.31197 0.31629 0.32174 0.33092 0.33441 0.33571 0.33669 0.33845 0.33935 0.33999 0.34091 0.34151 0.34187 0.34191 0.34202 0.34218 0.34231 0.34257 0.34284 0.34349 0.34397 0.34541 0.34694 0.34806 0.35070 0.35169 0.35187 0.35201 0.35215 0.35253 0.35268 0.35275 0.35325 0.35371 0.35555 0.36033 0.37575 0.38165 0.42403 0.42525 0.42730 0.43161 0.43999 0.46303 0.46676 0.46776 0.47236 0.47389 0.48873 0.50340 0.52301 0.57931 0.91440 RFO step: Lambda=-1.86982106D-08. 1 2 3 0.01214067 0.00004869 0.00000000 0.00001581 0.00000001 0.00000001 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 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 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0.00001 -0.00002 0.00003 0.00169 0.00174 0.00128 0.00133 0.00168 0.00172 0.00015 0.00008 0.00010 0.00003 -0.00004 -0.00001 0.00000 0.00004 -0.00017 -0.00006 -0.00009 0.00002 -0.00004 -0.00004 -0.00008 -0.00007 0.00012 0.00006 0.00002 -0.00005 -0.00134 -0.00136 -0.00145 -0.00123 -0.00125 -0.00134 -0.00002 0.00004 -0.00003 0.00004 -0.00225 -0.00196 -0.00221 -0.00192 -0.00216 -0.00187 0.00023 0.00024 -0.00005 -0.00004 -0.00021 -0.00011 0.00008 0.00017 0.00003 0.00002 0.00002 0.00001 -0.00008 0.00002 -0.00018 -0.00008 -0.00003 0.00007 -0.00002 0.00008 0.00006 -0.00004 -0.00004 -0.00014 2.65906 2.82457 2.37940 2.90400 2.95316 2.88650 2.88935 2.97010 2.80627 2.07172 2.79642 2.06619 2.08326 2.09088 2.09170 2.09101 2.08566 2.08965 2.58390 2.07888 2.86908 2.87207 2.08136 2.09448 2.09410 2.08623 2.09480 2.09500 2.85722 2.08799 2.09108 2.67865 2.67294 2.67162 2.07271 2.67257 2.07296 2.68417 2.88834 2.66421 2.07072 2.07181 2.88886 2.09442 2.09473 2.67814 2.68259 2.67294 2.07391 2.66778 2.07246 2.67039 2.07128 2.67476 2.07135 2.07086 2.02388 2.05598 2.08845 2.08906 2.01607 1.98234 2.16356 1.97182 2.09692 1.94490 2.02476 2.14021 2.01852 2.05897 2.04075 1.99028 1.95285 1.91437 1.93246 1.89516 1.88580 1.88133 1.92503 1.96935 1.92267 1.88163 1.88381 1.87861 2.21225 2.02491 2.04603 2.13974 1.92449 2.21887 2.17736 2.10497 2.00086 1.98005 1.93083 1.92604 1.88385 1.87968 1.85850 1.95456 1.93737 1.93796 1.88610 1.88545 1.85867 1.89732 1.88814 1.87912 1.94627 1.96521 1.88520 2.10915 2.09381 2.07961 2.11833 2.07530 2.08938 2.09563 2.09313 2.09442 2.07137 2.10605 2.10545 2.09902 2.09110 2.09302 2.10237 2.08471 2.09600 2.00869 1.89369 1.90512 1.90624 1.89370 1.84991 2.10661 2.10772 2.06855 2.11040 2.08415 2.08864 2.10769 2.08132 2.09414 2.09575 2.09212 2.09532 2.09874 2.09115 2.09329 2.08523 2.09904 2.09891 -0.00407 3.12474 2.72933 -1.43768 0.59565 -2.46787 0.13799 0.06543 2.67128 -0.03606 2.53925 -2.50536 0.06995 -0.62494 1.47935 -2.72974 0.60787 2.71216 -1.49693 3.08928 -1.08962 0.98448 -1.42303 0.68244 2.78239 -2.63869 -0.53322 1.56673 1.13431 -3.04340 -0.94345 2.31368 -0.16296 -0.14033 -2.61697 2.66193 -0.47839 -2.35365 0.78922 0.07063 -3.06968 2.43826 -0.71684 -2.64044 0.48765 -0.14529 2.98279 0.01126 -3.12986 -3.13163 0.01044 0.02714 -2.09280 2.13817 -3.11490 1.04834 -1.00387 -0.00165 -2.11143 2.10770 3.14037 1.03059 -1.03346 -0.82308 2.35661 -2.90322 0.27647 1.25750 -1.84600 -3.10184 0.06016 0.00196 -3.11923 3.09537 -0.05090 -0.00877 3.12815 0.00393 3.11874 3.12495 -0.04342 0.00969 3.14129 -3.12722 0.00437 -0.00306 -3.12938 -3.11788 0.03899 2.29937 0.15819 -1.85021 -0.86953 -3.01071 1.26407 -0.00370 3.12252 -3.13528 -0.00907 2.29717 -0.87160 -1.85157 1.26285 0.15744 -3.01133 3.11103 -0.03059 -0.00398 3.13758 -3.10989 0.04126 0.00510 -3.12693 0.00032 3.14024 -3.14124 -0.00132 -0.00258 3.14081 3.12939 -0.01041 0.00229 3.14098 -3.13762 0.00107 -0.00117 -3.13986 3.13862 -0.00007 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000005 0.043505 0.012137 0.002500 0.001667 0.010000 0.006667 YES YES NO NO -1.596793e-07 Optimization completed on the basis of negligible forces. -- 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 1 1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 20 21 21 22 22 23 23 24 24 25 25 26 9 13 9 4 5 6 7 5 8 27 9 28 29 30 31 32 33 34 10 35 11 12 36 37 38 39 40 41 14 42 43 15 16 17 44 18 45 19 20 19 46 47 21 48 49 22 23 24 50 25 51 26 52 26 53 54 1.4071 1.4947 1.2591 1.5368 1.5627 1.5275 1.5289 1.5717 1.485 1.0963 1.4798 1.0934 1.1024 1.1064 1.1069 1.1065 1.1037 1.1058 1.3673 1.1001 1.5182 1.5198 1.1014 1.1084 1.1081 1.104 1.1085 1.1086 1.512 1.1049 1.1066 1.4175 1.4144 1.4137 1.0969 1.4143 1.097 1.4204 1.5284 1.4098 1.0958 1.0964 1.5287 1.1083 1.1085 1.4172 1.4196 1.4145 1.0975 1.4117 1.0967 1.4131 1.0961 1.4154 1.0961 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 4 4 5 5 6 3 3 5 5 8 3 3 4 4 9 3 3 3 29 29 30 3 3 3 32 32 33 4 4 10 1 1 2 8 8 11 10 10 10 36 36 37 10 10 10 39 39 40 1 1 1 14 14 42 13 13 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 17 17 17 21 21 48 20 20 22 21 21 24 21 21 25 22 22 26 23 23 26 24 24 25 1 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 13 6 7 6 7 7 8 27 8 27 27 9 28 9 28 28 29 30 31 30 31 31 32 33 34 33 34 34 10 35 35 2 5 5 11 12 12 36 37 38 37 38 38 39 40 41 40 41 41 14 42 43 42 43 43 15 16 16 17 44 44 18 45 45 19 20 20 19 46 46 18 47 47 21 48 49 48 49 49 22 23 23 24 50 50 25 51 51 26 52 52 26 53 53 25 54 54 115.9935 117.788 119.6663 119.6886 115.5232 113.5792 123.965 112.9759 120.1359 111.4449 116.0098 122.6323 115.6563 117.9872 116.9218 114.0196 111.8886 109.687 110.7193 108.5888 108.0469 107.792 110.2955 112.8401 110.1655 107.8086 107.9318 107.6306 126.7526 116.0213 117.2261 122.6113 110.2507 127.1335 124.7578 120.5985 114.6438 113.4537 110.6276 110.3567 107.9329 107.6955 106.4822 111.9791 111.0023 111.0388 108.0701 108.0309 106.496 108.7211 108.1599 107.6573 111.5062 112.6031 108.0324 120.8354 119.9755 119.1537 121.3724 118.905 119.7123 120.0685 119.9284 120.0026 118.679 120.6649 120.638 120.2658 119.8115 119.9202 120.4582 119.4417 120.0943 115.1033 108.4938 109.1526 109.2151 108.5 105.992 120.6898 120.7743 118.5177 120.9191 119.4098 119.6711 120.7608 119.2559 119.9811 120.0764 119.8684 120.0551 120.2508 119.814 119.9351 119.4746 120.2682 120.2569 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 9 9 9 6 6 7 7 6 6 7 7 4 4 4 5 5 5 7 7 7 4 4 4 5 5 5 6 6 6 8 8 27 27 3 3 5 5 27 27 3 3 4 4 28 28 4 4 35 35 8 8 8 12 12 12 8 8 8 11 11 11 1 1 42 42 43 43 13 13 16 16 13 13 15 15 14 14 44 44 14 14 45 45 15 15 20 20 15 15 15 19 19 19 16 16 46 46 17 17 48 48 49 49 20 20 23 23 20 20 22 22 21 21 50 50 21 21 51 51 22 22 52 52 23 23 53 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 8 8 8 8 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 9 9 13 13 13 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 19 19 19 19 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 2 5 14 42 43 8 27 8 27 9 28 9 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 9 28 9 28 10 35 10 35 10 35 1 2 1 2 1 2 11 12 11 12 36 37 38 36 37 38 39 40 41 39 40 41 15 16 15 16 15 16 17 44 17 44 18 45 18 45 19 20 19 20 19 46 19 46 18 47 18 47 21 48 49 21 48 49 17 47 17 47 22 23 22 23 22 23 24 50 24 50 25 51 25 51 26 52 26 52 26 53 26 53 25 54 25 54 24 54 24 -0.2132 179.068 155.8149 -82.9513 33.5553 -141.4141 7.8911 3.7247 153.0299 -2.0353 145.5059 -143.5232 4.018 -35.7689 84.803 -156.3607 34.8593 155.4311 -85.7326 177.0451 -62.3831 56.4533 -81.4187 39.2178 159.535 -151.0777 -30.4412 89.876 65.0949 -174.2686 -53.9514 132.5568 -9.3347 -8.0494 -149.941 152.4968 -27.4408 -134.8813 45.181 4.0259 -175.9117 139.7086 -41.0509 -151.2657 27.9749 -8.3102 170.9303 0.6347 -179.338 -179.4283 0.599 1.57 -119.8922 122.526 -178.4558 60.0819 -57.4999 -0.0951 -120.975 120.7602 179.9296 59.0497 -59.2151 -47.2561 134.9241 -166.4156 15.7646 71.9533 -105.8665 -177.7312 3.4424 0.1062 -178.7201 177.3539 -2.9158 -0.5025 179.2277 0.2347 178.6942 179.0517 -2.4888 0.5578 179.9847 -179.1722 0.2546 -0.1824 -179.3037 -178.6424 2.2364 131.8212 9.1417 -105.9263 -49.7496 -172.4291 72.5029 -0.2108 178.9048 -179.637 -0.5215 131.7472 -49.8266 -105.9602 72.466 9.1445 -172.4293 178.2356 -1.7664 -0.2255 179.7725 -178.1717 2.3701 0.288 -179.1701 0.0171 179.9213 -179.9809 -0.0766 -0.1428 179.9543 179.3114 -0.5916 0.1329 179.9608 -179.7712 0.0567 -0.0707 -179.8986 179.8322 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.2555999999998 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-0.02814 0.01933 -0.00130 -0.00187 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 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 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 -1.4013 1.6507 -0.8063 2.3105 -145.4491 -151.8974 -150.5405 12.6013 0.5452 6.2511 3.8466 -2.6017 -1.2448 12.6013 0.5452 6.2511 -61.5914 2.1751 -3.3462 -36.8931 22.1392 -57.7528 -27.9381 -13.0354 -33.8131 21.1467 -15176.3731 -3616.0089 -933.4858 261.7963 279.6107 -148.6610 43.0296 12.4109 11.6336 -3339.7232 -2726.6012 -766.5067 -12.8916 74.3360 -21.5011 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 320.2555999999998 AuxInfo=1/0/N:11,12,6,7,26,24,25,18,22,23,19,16,8,20,15,13,10,21,17,14,4,5,9,3,2,1/E:(1,2)(3,4)(6,7)(9,10)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,17.3,18.3,19.3,20.3,23.3,25.1/rA:54OO1CCCCCC3C3C3CCCC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s3;s4;s1s2s5;s8;s10;s10;s1;s13;s14;s14;s15;s16;s17s18;s17;s20;s21;s21;s22;s23;s24s25;s4;s5;s6;s6;s6;s7;s7;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s15;s16;s18;s19;s20;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3170395 0.0689243 0.0641180 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= 297 297 298 298 299 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 22578 NPrTT= 114156 LenC2= 17115 LenP2D= 51093. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 7.93D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 291 291 291 291 291 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1079.72699565866 -1079.84046583161 -0.113470172954 -1080.12562061069 -0.285154779080 -1078.18757878210 1.938041828595 -1080.04085287857 -1.853274096477 -1080.28069034153 -0.239837462958 -1080.28292890798 -0.002238566452 -1080.28361159116 -0.000682683178 -1080.28378660459 -0.000175013427 -1080.28379609379 -0.000009489198 -1080.28410449966 -0.000308405870 -1080.28410490393 -0.000000404273 -1080.28410500348 -0.000000099551 -1080.28410527553 -0.000000272046 -1080.28410532151 -0.000000045985 -1080.28410532329 -0.000000001780 -1080.28410532354 -0.000000000253 -1080.28410532353 0.000000000015 -1080.28410532 18 1.076616210048e+03 -6.817615194028e+03 2.508525396973e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1270580003. IVT= 323914 IEndB= 323914 NGot= 2818572288 MDV= 1563919634 LenX= 1563919634 LenY= 1563819337 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= 50086 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.51295052e-01 6.49449160e-01 -3.17240569e-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 8 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 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 -0.003545958 0.015073265 -0.015073528 0.004125604 -0.038650144 0.039301360 -0.014279328 0.022548837 0.005293567 0.037522648 -0.005156876 0.000025146 -0.012722392 -0.019076560 -0.012505802 -0.010241463 0.003590204 0.011834181 -0.001017971 0.010086562 -0.009794158 0.001907654 -0.008432429 -0.009674679 0.017316028 0.028270133 -0.025200977 0.004090209 0.003065369 0.001530015 -0.004497819 -0.001720429 0.002074242 -0.001539719 -0.002538045 -0.001503075 -0.022174339 -0.021437125 0.012509185 0.022086464 -0.000935257 0.007100999 -0.001089453 0.002440141 0.002235389 -0.000711177 -0.008626151 -0.010724395 -0.006308567 0.005382115 0.005938068 -0.003097894 -0.005378734 -0.009966658 -0.005024148 -0.004057750 -0.008131077 -0.014228053 0.003018573 0.014064646 -0.002087277 -0.034682435 0.014729263 -0.010494645 0.006046122 -0.013946758 0.011332611 0.013309622 0.005988656 -0.007882482 0.003144128 -0.010390765 0.008944698 0.008732913 0.004940546 0.000435071 0.012739443 -0.004938948 -0.004269332 -0.003560272 0.007942040 -0.000968666 0.001629623 -0.006491959 0.000781765 -0.005521581 0.003552111 0.002195464 0.006305942 0.002589445 -0.007852916 0.002246655 0.000251018 0.004130997 0.006316039 0.001209322 0.003962059 -0.001691093 -0.003459148 -0.006908451 0.002735971 -0.000474374 0.001026955 -0.003799226 -0.007865613 -0.005297897 -0.001300045 0.003189444 0.003109400 0.008445147 -0.000584297 0.007765568 0.000883581 0.004017294 -0.001615752 -0.003841641 -0.004259810 0.008873623 0.000238775 0.002128270 0.003983011 0.007917083 -0.002317158 0.004246852 -0.005133368 0.000152230 0.002908354 0.000278173 0.006026906 0.001726632 0.002859058 0.005461283 0.005472442 -0.003838979 -0.001537704 -0.002053362 -0.003614672 -0.005124356 -0.006625069 0.001615929 -0.000343059 0.004224864 0.001466807 0.004651071 -0.004876440 -0.001555663 -0.003765004 -0.003751560 -0.005800548 -0.000999685 0.003032697 -0.003527108 0.005230232 -0.004131640 0.002206061 -0.005047123 0.004062530 0.004934893 0.002496992 0.000029569 0.006348968 -0.002342815 0.039301360 0.009806736 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1080.32092232785 -1080.32094782352 -0.000025495676 -1080.32094776293 0.000000060593 -1080.32094790082 -0.000000137887 -1080.32094792883 -0.000000028011 -1080.32094793380 -0.000000004968 -1080.32094793426 -0.000000000460 -1080.32094793429 -0.000000000028 -1080.32094793422 0.000000000060 -1080.32094793 9 1.074651131908e+03 -6.665688632777e+03 2.433845691902e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1270580003. IVT= 323914 IEndB= 323914 NGot= 2818572288 MDV= 1563919634 LenX= 1563919634 LenY= 1563819337 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= 50086 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 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0.135183 0.137116 0.138554 0.142383 0.145498 0.147819 0.151305 0.155367 0.156271 0.159920 0.167342 0.172708 0.175034 0.178798 0.179671 0.187723 0.189780 0.192715 0.194977 0.196349 0.204202 0.208370 0.211030 0.215170 0.219837 0.230777 0.232121 0.236389 0.237949 0.240892 0.244050 0.247433 0.250422 0.251209 0.255737 0.266249 0.268051 0.278387 0.281924 0.284746 0.289854 0.290878 0.293979 0.299177 0.300645 0.316180 0.327001 0.332323 0.333294 0.333804 0.338144 0.339688 0.346920 0.350070 0.355908 0.359665 0.360912 0.365545 0.368130 0.370602 0.373236 0.375144 0.378163 0.385975 0.388891 0.400554 0.401315 0.405437 0.411007 0.411944 0.415264 0.418158 0.425110 0.426442 0.430651 0.433438 0.436089 0.440492 0.446774 0.448720 0.465327 0.466330 0.470011 0.480865 0.493118 0.496646 0.501419 0.506504 0.519958 0.522890 0.528594 0.537041 0.540281 0.552272 0.555037 0.564143 0.583808 0.593685 0.607435 0.617042 0.623969 0.630647 0.635670 0.639215 0.653124 0.656090 0.663543 0.681541 0.687387 0.698434 0.711360 0.734195 0.748439 0.752847 0.768892 0.781704 0.800889 0.836886 0.850281 0.861007 0.865113 0.872694 0.880290 0.894224 0.905989 0.910656 0.914544 0.928874 0.938665 0.946809 0.956133 0.964942 0.969902 0.984575 0.989239 0.999144 1.019455 1.027184 1.042379 1.045113 1.049794 1.058538 1.066143 1.076905 1.087832 1.095392 1.113163 1.118809 1.123391 1.133349 1.143633 1.149598 1.160715 1.166501 1.176981 1.184456 1.190710 1.205302 1.225206 1.255726 1.273299 1.292343 1.312358 1.324618 1.343915 1.368189 1.375425 1.380636 1.420794 1.444290 1.477056 1.491192 1.670837 1.793985 22.295246 22.354879 22.371519 22.443927 22.530193 22.537464 22.541380 22.558080 22.568516 22.604267 22.614660 22.636964 22.641686 22.645862 22.657889 22.668257 22.673824 22.675252 22.677768 22.696869 22.726017 22.772211 22.778637 22.790902 41.507554 41.581097 29.115683 29.117105 15.956892 15.957538 15.959226 15.954823 15.954826 15.955485 15.956071 15.955886 15.957611 15.955244 15.955708 15.955138 15.955962 15.955817 15.956349 15.955024 15.953284 15.954597 15.954661 15.955242 15.956508 15.956302 15.956180 15.956208 2.474546 2.795071 1.455614 1.477229 1.494321 1.461291 1.524362 1.581374 1.613933 1.615914 1.457801 1.601943 1.405533 1.362596 1.473149 1.544563 1.607776 1.434839 1.469709 1.484595 1.484136 1.489227 1.675421 1.176910 1.028393 1.055349 1.371383 1.230036 1.200491 1.294480 1.241969 1.366561 1.581061 1.409493 1.374960 0.910733 1.238597 1.178148 1.186498 1.223856 1.304629 1.244118 1.198625 1.287589 1.287533 1.233344 1.004755 1.138026 1.136187 1.161556 1.236177 1.289469 1.336247 1.211426 1.724713 1.411914 1.455268 1.606856 1.351205 1.273613 2.249423 1.476922 1.760842 1.212399 1.162097 1.665045 1.368238 1.310115 2.088870 1.426004 1.431583 1.403631 1.430816 1.636026 2.102557 1.129766 1.151308 1.239562 1.440049 1.387263 1.279878 1.225739 1.233978 1.171594 1.201755 1.305081 1.171091 1.180668 1.007530 1.135229 1.206242 1.162848 1.235837 1.105976 1.175798 1.101956 1.269401 1.514744 1.323787 1.028593 1.315767 1.336634 1.125247 1.283220 1.120139 1.449724 1.153851 1.354909 1.124055 1.305503 1.151283 1.255194 1.179522 1.119714 1.309299 1.164348 1.556450 1.400169 1.197168 1.348267 1.497571 1.217873 1.448330 1.284740 1.244779 1.424582 1.523800 1.256010 1.557258 1.425599 1.394250 1.345248 1.472181 1.370812 1.384220 1.429419 1.519429 1.838885 1.531547 1.524860 1.638556 1.553848 1.654212 1.565176 1.901364 1.755325 1.910844 1.641548 1.663656 2.156374 1.768498 1.859295 1.854222 1.889255 1.895756 1.845173 2.193340 2.004883 1.930151 1.922254 1.903993 1.943210 1.915483 2.051436 1.728541 1.918659 1.791082 2.086059 2.361176 1.976617 2.123284 1.836107 2.032330 1.865942 1.896671 1.896091 2.662799 2.358500 2.086063 1.906963 2.053752 2.217481 2.092389 1.899298 1.943801 2.386933 1.952751 1.955791 1.878820 2.547943 2.270409 2.911095 2.323161 2.707715 2.186249 2.161177 2.246370 1.836265 2.303362 2.227861 2.663741 2.294149 2.251707 2.538177 2.470151 2.502340 2.212938 2.246965 2.724241 2.862143 2.913115 3.034119 2.801719 2.792380 2.915348 2.888692 2.904740 2.954332 3.036825 2.943458 2.980763 2.989502 2.934133 3.023416 2.956045 3.018650 2.861890 2.951902 2.720191 2.941684 2.809747 2.803529 2.986404 3.053165 2.670956 2.708064 2.673163 2.565651 2.658428 2.762344 2.700405 2.728520 2.845195 2.612205 2.690540 2.625928 2.654849 2.738579 2.718762 2.675753 2.690865 2.691084 2.907464 2.649766 2.758562 2.788963 2.839877 2.823670 2.914624 2.855086 2.918673 2.900015 4.972147 5.426784 57.409895 57.416911 57.406639 57.406071 57.414546 57.411845 57.411168 57.405986 57.409436 57.391453 57.396239 57.399317 57.398921 57.392834 57.397738 57.389794 57.385856 57.380984 57.393137 57.391382 57.396351 57.396485 57.381038 57.383337 105.850872 105.838634 1.074651131908D+03 PT71270.900S Sat Sep 2 06:11:35 2017 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 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 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 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0.24075 0.51634 0.25913 0.51624 0.25916 0.51602 0.25658 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 O 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 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 -0.283535 -0.274751 0.311367 -0.268275 -0.402711 -0.748863 -0.736895 -0.262756 0.278212 0.358700 -0.794307 -0.791235 -0.431764 0.490997 -0.585579 -0.467894 0.508553 -0.216967 -0.380938 -0.709642 0.495945 -0.452840 -0.376356 -0.221122 -0.225260 -0.249562 0.259285 0.267011 0.264138 0.212542 0.206631 0.221475 0.213537 0.221457 0.196468 0.236686 0.220084 0.221271 0.227680 0.218281 0.217154 0.228274 0.246910 0.246840 0.235346 0.225944 0.245893 0.227792 0.224551 0.231442 0.244255 0.224528 0.224597 0.227404 0.00000 2.42318090e-02 5.04926087e-01 -3.06623548e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0616 1.2834 -0.7794 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-0.000000292 -0.000002840 -0.000003554 0.000003751 -0.000006844 0.000002398 0.000002250 -0.000008521 -0.000007481 -0.000011953 -0.000001112 -0.000011499 0.000000140 -0.000002884 0.000003181 0.000003566 0.000003275 0.000005683 0.000006537 0.000003584 -0.000005780 -0.000002958 0.000012436 0.000010790 0.000001473 0.000016034 0.000012412 -0.000004214 -0.000000775 0.000004611 0.000002341 0.000001193 -0.000002453 -0.000001590 -0.000000542 -0.000001859 0.000003464 -0.000001575 -0.000003814 -0.000001530 -0.000002857 0.000000189 320.2555999999998 AuxInfo=1/0/N:11,12,6,7,26,24,25,18,22,23,19,16,8,20,15,13,10,21,17,14,4,5,9,3,2,1/E:(1,2)(3,4)(6,7)(9,10)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,17.3,18.3,19.3,20.3,23.3,25.1/rA:54OO1CCCCCC3C3C3CCCC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s3;s4;s1s2s5;s8;s10;s10;s1;s13;s14;s14;s15;s16;s17s18;s17;s20;s21;s21;s22;s23;s24s25;s4;s5;s6;s6;s6;s7;s7;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s15;s16;s18;s19;s20;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2153 CBGUSER 000158156 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C24H28O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 320.2555999999998 0 1 AuxInfo=1/0/N:11,12,6,7,26,24,25,18,22,23,19,16,8,20,15,13,10,21,17,14,4,5,9,3,2,1/E:(1,2)(3,4)(6,7)(9,10)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,17.3,18.3,19.3,20.3,23.3,25.1/rA:54OO1CCCCCC3C3C3CCCC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s3;s4;s1s2s5;s8;s10;s10;s1;s13;s14;s14;s15;s16;s17s18;s17;s20;s21;s21;s22;s23;s24s25;s4;s5;s6;s6;s6;s7;s7;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s15;s16;s18;s19;s20;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1191.inp" -scrdir="/scratch/" chk=000158156-Freq.chk nprocshared=12 mem=21GB #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 000158156 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 16 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 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 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 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 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 (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| 0.000160 0.000043 0.063679 0.023533 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.925928e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2076.8708904501 316 736 316 94 94 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 54 54 54 1.00e+00 60 F C24H28O2 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 0 320.2555999999998 AuxInfo=1/0/N:11,12,6,7,26,24,25,18,22,23,19,16,8,20,15,13,10,21,17,14,4,5,9,3,2,1/E:(1,2)(3,4)(6,7)(9,10)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,17.3,18.3,19.3,20.3,23.3,25.1/rA:54OO1CCCCCC3C3C3CCCC3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s3;s4;s1s2s5;s8;s10;s10;s1;s13;s14;s14;s15;s16;s17s18;s17;s20;s21;s21;s22;s23;s24s25;s4;s5;s6;s6;s6;s7;s7;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s15;s16;s18;s19;s20;s20;s22;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3170395 0.0689243 0.0641180 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= 22578 NPrTT= 114156 LenC2= 17115 LenP2D= 51093. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 7.93D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 291 291 291 291 291 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1079.81790589037 -1079.88639548012 -0.068489589753 -1080.12637615304 -0.239980672918 -1079.04076528281 1.085610870229 -1080.21938709999 -1.178621817183 -1080.31699307990 -0.097605979910 -1080.32038280098 -0.003389721070 -1080.32074326294 -0.000360461964 -1080.32081393472 -0.000070671781 -1080.32095082913 -0.000136894412 -1080.32094637305 0.000004456082 -1080.32095179479 -0.000005421742 -1080.32095175898 0.000000035808 -1080.32095187828 -0.000000119293 -1080.32095188624 -0.000000007961 -1080.32095188646 -0.000000000217 -1080.32095188654 -0.000000000081 -1080.32095189 17 1.074651051542e+03 -6.665688607222e+03 2.433845713343e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1270580531. IVT= 324442 IEndB= 324442 NGot= 2818572288 MDV= 1563919106 LenX= 1563919106 LenY= 1563818809 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= 50086 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 2818571428 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1270272024. 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= 50086 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 2.09D-14 1.00D-09 XBig12= 5.63D+02 9.31D+00. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 2.09D-14 1.00D-09 XBig12= 1.51D+02 2.79D+00. 162 vectors produced by pass 2 Test12= 2.09D-14 1.00D-09 XBig12= 3.56D-01 4.04D-02. 162 vectors produced by pass 3 Test12= 2.09D-14 1.00D-09 XBig12= 7.76D-05 4.41D-04. 91 vectors produced by pass 4 Test12= 2.09D-14 1.00D-09 XBig12= 1.86D-08 1.57D-05. 5 vectors produced by pass 5 Test12= 2.09D-14 1.00D-09 XBig12= 1.98D-12 7.79D-08. 3 vectors produced by pass 6 Test12= 2.09D-14 1.00D-09 XBig12= 1.11D-15 2.59D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 747 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 274.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 358.235 -15.437 238.973 18.444 -3.111 226.748 575.220 -45.706 405.787 31.319 -4.092 417.586 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5577.900S Sat Sep 2 06:19:40 2017 -18.79847 -18.75159 -10.02110 -9.95300 -9.93037 -9.91700 -9.91652 -9.91519 -9.91441 -9.91406 -9.90867 -9.90580 -9.90542 -9.90538 -9.90464 -9.90385 -9.90339 -9.90257 -9.90163 -9.90135 -9.90004 -9.89354 -9.89114 -9.88734 -9.88704 -9.88068 -0.99661 -0.92055 -0.80259 -0.78495 -0.77280 -0.72890 -0.72119 -0.69820 -0.67291 -0.67019 -0.66756 -0.64514 -0.62570 -0.62164 -0.61715 -0.61337 -0.57398 -0.54506 -0.53946 -0.53295 -0.50946 -0.50387 -0.48095 -0.47692 -0.45955 -0.45184 -0.43790 -0.43125 -0.41992 -0.41161 -0.40729 -0.40650 -0.40071 -0.39610 -0.39111 -0.38127 -0.37850 -0.37334 -0.37075 -0.36793 -0.36752 -0.36076 -0.35091 -0.34923 -0.34522 -0.34166 -0.33700 -0.33328 -0.32501 -0.32208 -0.31908 -0.31357 -0.30847 -0.30779 -0.30095 -0.29846 -0.29343 -0.28830 -0.28605 -0.27790 -0.25157 -0.24379 -0.22935 -0.22482 -0.22302 -0.21613 -0.20872 -0.19157 -0.04722 -0.04448 -0.03878 -0.03565 -0.02966 -0.00457 0.05823 0.08194 0.08574 0.08691 0.09148 0.09590 0.09780 0.10127 0.10336 0.10834 0.11082 0.11301 0.11789 0.12820 0.12976 0.13194 0.13519 0.13712 0.13856 0.14239 0.14550 0.14782 0.15131 0.15537 0.15627 0.15993 0.16735 0.17271 0.17504 0.17881 0.17967 0.18772 0.18979 0.19271 0.19498 0.19635 0.20421 0.20838 0.21104 0.21518 0.21985 0.23078 0.23213 0.23640 0.23794 0.24089 0.24404 0.24743 0.25043 0.25120 0.25573 0.26625 0.26804 0.27838 0.28192 0.28474 0.28986 0.29087 0.29397 0.29917 0.30061 0.31618 0.32700 0.33232 0.33330 0.33378 0.33814 0.33969 0.34692 0.35008 0.35590 0.35966 0.36091 0.36554 0.36811 0.37060 0.37323 0.37514 0.37817 0.38596 0.38886 0.40055 0.40131 0.40543 0.41101 0.41193 0.41525 0.41815 0.42511 0.42642 0.43064 0.43344 0.43609 0.44049 0.44675 0.44871 0.46533 0.46634 0.46999 0.48084 0.49311 0.49664 0.50142 0.50650 0.51995 0.52289 0.52859 0.53704 0.54028 0.55227 0.55501 0.56413 0.58382 0.59367 0.60743 0.61702 0.62396 0.63064 0.63567 0.63923 0.65313 0.65607 0.66353 0.68150 0.68737 0.69846 0.71135 0.73420 0.74846 0.75281 0.76886 0.78170 0.80090 0.83686 0.85028 0.86101 0.86512 0.87268 0.88028 0.89421 0.90598 0.91066 0.91454 0.92887 0.93866 0.94680 0.95613 0.96494 0.96990 0.98458 0.98924 0.99913 1.01946 1.02718 1.04237 1.04511 1.04982 1.05855 1.06616 1.07687 1.08784 1.09539 1.11316 1.11881 1.12340 1.13334 1.14363 1.14961 1.16071 1.16651 1.17699 1.18446 1.19072 1.20531 1.22520 1.25572 1.27329 1.29235 1.31237 1.32463 1.34393 1.36817 1.37543 1.38064 1.42079 1.44430 1.47703 1.49118 1.67085 1.79396 22.29524 22.35488 22.37152 22.44393 22.53019 22.53746 22.54138 22.55808 22.56851 22.60427 22.61465 22.63696 22.64169 22.64586 22.65789 22.66825 22.67382 22.67525 22.67777 22.69687 22.72601 22.77222 22.77864 22.79090 41.50756 41.58110 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 O 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 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 -0.283472 -0.274772 0.311241 -0.268033 -0.402940 -0.748795 -0.736828 -0.262701 0.278229 0.358623 -0.794248 -0.791323 -0.431873 0.491055 -0.585535 -0.467966 0.508459 -0.216921 -0.380978 -0.709540 0.495802 -0.452823 -0.376277 -0.221182 -0.225232 -0.249544 0.259192 0.267102 0.264122 0.212533 0.206621 0.221466 0.213540 0.221444 0.196480 0.236675 0.220075 0.221278 0.227695 0.218296 0.217175 0.228292 0.246923 0.246857 0.235371 0.225917 0.245916 0.227799 0.224561 0.231426 0.244276 0.224560 0.224591 0.227392 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 O 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 -0.283472 -0.274772 0.311241 -0.008841 -0.135838 -0.065519 -0.080379 -0.066221 0.278229 0.358623 -0.116221 -0.128157 0.043342 0.491055 -0.338678 -0.232594 0.508459 0.008997 -0.135062 -0.257180 0.495802 -0.221397 -0.132001 0.003378 -0.000641 -0.022151 0.00000 1.48174649e-02 -5.50093229e-01 -2.15774392e-01 3.58235112e+02 -1.54367357e+01 2.38972762e+02 1.84438310e+01 -3.11087337e+00 2.26748256e+02 -8.2794 -3.8562 0.0004 0.0005 0.0008 4.1364 6.1443 10.3263 13.6406 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -7.2173 9.3457 13.5458 15.9679 28.9561 37.4174 42.9526 66.4871 77.4775 95.0839 107.1039 133.2349 137.4078 168.5210 174.7137 183.0038 188.7984 209.1463 218.2509 220.4887 233.0451 237.5118 264.5688 287.3424 304.6253 325.4828 336.8566 360.5893 376.6819 404.2961 415.7597 423.7282 442.7382 457.8346 469.4004 499.5195 509.0602 524.5153 554.6081 576.0297 617.3463 623.9881 633.3385 698.2262 703.2320 707.0835 727.1798 740.1483 763.3491 795.3133 808.7416 817.8100 822.4308 854.9968 858.7433 876.4622 883.2588 891.3648 906.5858 922.4971 936.7233 948.8296 953.6910 962.1243 971.0207 977.6013 980.6424 985.1480 990.5529 990.6052 991.0831 995.1931 998.8417 1014.9706 1027.2305 1038.4955 1055.4872 1074.1132 1081.8695 1082.0634 1097.5147 1114.7355 1126.7324 1164.0383 1165.8548 1171.0498 1182.4238 1185.3681 1189.7018 1197.8189 1200.4959 1209.8185 1243.7981 1258.3495 1286.4470 1287.7473 1313.6330 1324.8831 1336.1348 1349.1567 1371.4615 1381.5998 1388.4935 1389.6542 1390.7137 1400.3098 1402.4977 1419.2997 1439.6082 1442.5893 1454.7650 1460.2516 1463.4197 1465.7106 1471.5060 1472.4360 1474.1927 1476.0645 1482.1698 1484.4043 1485.0210 1492.0626 1592.5121 1600.8364 1613.0461 1615.0691 1621.4403 1685.2089 2956.6693 2965.0732 2971.8991 2974.0308 2978.4027 2996.7479 3018.2757 3027.7787 3032.2639 3057.2982 3057.5587 3065.6862 3076.8241 3082.8022 3091.0435 3097.1064 3097.5431 3114.2622 3118.5898 3119.1652 3120.3086 3127.6984 3130.2143 3133.1091 3143.7349 3152.5623 3153.9813 3161.5638 3.5826 5.0881 4.0653 3.4258 3.9091 4.4467 3.9191 4.5826 3.3215 1.6719 1.7969 3.5039 3.1377 2.3749 1.2490 1.4789 2.6279 3.1135 2.8737 2.3551 3.0241 1.9093 3.3535 3.3749 4.0407 2.4483 2.9374 2.8226 2.4698 2.8146 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