Gaussian 09 GINC-KIMIK2065 CBGUSER 000051339 EM64L-G09RevD.01 16-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 377.6926999999997 0 1 AuxInfo=1/0/N:11,28,9,8,22,23,17,18,24,25,15,16,21,19,14,27,20,13,26,12,10,7,1,6,5,4,3,2/E:(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,20.3,21.3,25.1,26.1/rA:54ClOOO1O1NCCCC3CC3C3CC3C3C3C3CC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s7;s3s4s7;s8;s2;;s13;s12;s12;s13s15;s13s16;s3;s14;s6s19;s20;s20;s22;s23;s1s24s25;s5s6;s27;s8;s8;s9;s9;s9;s11;s11;s11;s14;s14;s15;s16;s17;s18;s19;s19;s21;s21;s22;s23;s6;s24;s25;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5616.inp" -scrdir="/scratch/" chk=000051339.chk nprocshared=4 mem=3GB #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 000051339 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 35 16 16 16 16 14 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 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 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 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 3 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 18 19 19 19 20 20 21 21 22 22 23 23 24 24 25 25 27 28 28 28 26 7 12 10 19 10 27 21 27 49 8 9 10 11 29 30 31 32 33 34 35 36 15 16 14 17 18 20 37 38 17 39 18 40 41 42 21 43 44 22 23 45 46 24 47 25 48 26 50 26 51 28 52 53 54 1.7208 1.4264 1.3682 1.3659 1.4311 1.225 1.2283 1.4382 1.3881 1.0161 1.5389 1.5274 1.5267 1.524 1.0972 1.0958 1.0986 1.0953 1.0951 1.0942 1.0948 1.0941 1.395 1.3949 1.4911 1.3949 1.3949 1.5156 1.0989 1.0989 1.3948 1.0866 1.3948 1.0862 1.0867 1.0867 1.5178 1.0959 1.0966 1.3949 1.3948 1.0943 1.0955 1.3948 1.0868 1.3947 1.0867 1.3949 1.087 1.3949 1.0869 1.5053 1.0938 1.0935 1.0933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 10 21 21 27 2 2 2 8 8 9 7 7 7 11 11 29 7 7 7 31 31 32 3 3 4 8 8 8 34 34 35 2 2 15 14 14 17 13 13 13 20 20 37 12 12 17 12 12 18 13 13 15 13 13 16 3 3 3 21 21 43 14 14 22 6 6 6 19 19 45 20 20 24 20 20 25 22 22 26 23 23 26 1 1 24 5 5 6 27 27 27 52 52 53 2 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 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 12 19 27 49 49 8 9 10 9 10 10 11 29 30 29 30 30 31 32 33 32 33 33 4 7 7 34 35 36 35 36 36 15 16 16 17 18 18 20 37 38 37 38 38 17 39 39 18 40 40 15 41 41 16 42 42 21 43 44 43 44 44 22 23 23 19 45 46 45 46 46 24 47 47 25 48 48 26 50 50 26 51 51 24 25 25 6 28 28 52 53 54 53 54 54 116.611 115.6329 123.4044 117.6294 118.966 109.5198 107.1714 106.4453 113.2849 110.2804 109.8661 114.2716 109.8692 110.0915 108.3244 107.9079 106.0273 109.4156 112.7282 114.5797 104.8615 104.2821 110.1732 125.3901 110.3476 124.2623 111.5042 109.9107 111.471 107.606 108.4449 107.7515 119.9854 120.0123 120.0023 120.0341 119.9736 119.9923 113.9425 109.9749 109.965 109.2728 109.2753 103.932 119.9941 120.7696 119.2122 119.9993 120.6642 119.3314 120.0073 120.7722 119.2192 120.0048 120.779 119.216 109.4003 109.3121 109.0944 109.5763 110.1478 109.2927 120.0039 119.9987 119.9974 111.5558 107.6323 108.4412 110.4036 110.0402 108.6792 120.0023 120.7238 119.2739 120.0088 120.729 119.2622 119.9942 119.1967 120.8091 119.9959 119.2045 120.7996 119.9859 120.0126 120.0015 125.6618 121.8426 112.4868 110.2741 109.6678 109.4782 108.626 109.501 109.2739 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 7 7 19 19 10 10 10 27 27 27 49 49 49 21 21 49 49 2 2 2 9 9 9 10 10 10 2 2 2 8 8 8 10 10 10 2 2 8 8 9 9 7 7 7 29 29 29 30 30 30 2 2 16 16 2 2 15 15 17 17 17 18 18 18 14 14 18 18 14 14 17 17 13 13 37 37 38 38 12 12 39 39 12 12 40 40 3 3 3 43 43 43 44 44 44 14 14 23 23 14 14 22 22 20 20 47 47 20 20 48 48 22 22 50 50 23 23 51 51 5 5 5 6 6 6 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 27 27 7 7 7 12 12 10 10 19 19 19 21 21 21 21 21 21 27 27 27 27 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 14 14 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 20 17 17 17 17 18 18 18 18 21 21 21 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 28 28 28 28 28 28 8 9 10 15 16 4 7 21 43 44 19 45 46 19 45 46 5 28 5 28 11 29 30 11 29 30 11 29 30 31 32 33 31 32 33 31 32 33 3 4 3 4 3 4 34 35 36 34 35 36 34 35 36 17 39 17 39 18 40 18 40 20 37 38 20 37 38 15 41 15 41 16 42 16 42 22 23 22 23 22 23 13 41 13 41 13 42 13 42 6 45 46 6 45 46 6 45 46 24 47 24 47 25 48 25 48 26 50 26 50 26 51 26 51 1 25 1 25 1 24 1 24 52 53 54 52 53 54 -90.7836 32.482 150.002 -90.0065 90.032 -0.0017 -179.9048 -179.9957 -60.0076 59.4505 89.9995 -148.743 -31.3408 -89.8452 31.4123 148.8145 0.003 178.9376 179.8457 -1.2197 -56.8239 -178.8069 64.7837 -176.3996 61.6174 -54.792 59.9976 -61.9854 -178.3948 177.3487 61.0862 -65.981 -61.7397 -178.0023 54.9305 62.0899 -54.1726 178.7602 -175.8124 4.2832 65.4706 -114.4338 -60.0935 120.0021 -62.1603 178.5992 59.1982 60.6654 -58.5751 -177.9761 175.0383 55.7978 -63.6032 -179.9709 -1.77 -0.0093 178.1916 179.9664 0.7959 0.0048 -179.1657 89.9993 -146.9317 -33.0654 -90.0105 33.0585 146.9248 179.994 0.4091 0.0039 -179.581 -179.9985 -0.1918 -0.0084 179.7984 90.0051 -90.0893 -33.4456 146.46 -146.5552 33.3504 0.0049 179.5963 -178.2239 1.3674 0.004 -179.8057 179.1855 -0.6242 -61.5147 178.8532 58.892 178.6593 59.0272 -60.9339 58.3947 -61.2374 178.8014 179.9191 -0.0407 0.0134 -179.9464 -179.922 0.041 -0.0163 179.9466 -0.0044 179.9889 179.9559 -0.0507 0.0103 -179.9865 -179.9532 0.05 179.9494 -0.0016 -0.0438 -179.9949 -179.9523 -0.0013 0.0444 179.9954 -132.6805 -13.1025 106.7804 48.3385 167.9165 -72.2006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 288 324 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= 25200 NPrTT= 126918 LenC2= 19340 LenP2D= 57967. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 5.47D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 Using GEDIIS/GDIIS optimizer. local minimum Step number 73 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00022 0.00058 0.00110 0.00129 0.00237 0.00387 0.00415 0.00518 0.00650 0.01024 0.01308 0.01439 0.01544 0.01610 0.01807 0.02038 0.02120 0.02142 0.02155 0.02156 0.02157 0.02158 0.02162 0.02164 0.02170 0.02173 0.02178 0.02201 0.02225 0.02286 0.02446 0.02643 0.03670 0.03813 0.04144 0.04752 0.04764 0.05003 0.05101 0.05400 0.05413 0.05599 0.05654 0.05702 0.05733 0.06155 0.06613 0.06628 0.06794 0.07136 0.07588 0.08347 0.09172 0.10364 0.10511 0.11744 0.12355 0.13491 0.13856 0.15286 0.15364 0.15637 0.15729 0.15834 0.15860 0.15953 0.15982 0.15998 0.16009 0.16014 0.16021 0.16060 0.16096 0.16155 0.16255 0.16325 0.16442 0.16625 0.17406 0.17736 0.20691 0.21724 0.21954 0.22099 0.22183 0.22791 0.22992 0.23083 0.23660 0.24052 0.24193 0.24409 0.24610 0.24801 0.25307 0.25791 0.26464 0.26917 0.27143 0.28443 0.29853 0.30209 0.30536 0.31085 0.31742 0.32363 0.33247 0.33475 0.33630 0.33831 0.33849 0.33989 0.34083 0.34161 0.34195 0.34217 0.34284 0.34316 0.34341 0.34358 0.34484 0.34609 0.34746 0.34760 0.35115 0.35171 0.35179 0.35196 0.35203 0.35218 0.35268 0.35401 0.35751 0.36180 0.36996 0.41483 0.42276 0.42458 0.42585 0.42811 0.45447 0.45969 0.46157 0.46312 0.46491 0.46537 0.46604 0.47000 0.47392 0.48748 0.50875 0.54909 0.56096 0.89164 0.93648 1.68112 RFO step: Lambda=-7.16784527D-09. 1 2 3 0.00199794 0.00000125 0.00000000 0.00000069 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 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 3.45182 2.82268 2.68188 2.63422 2.84104 2.36028 2.40375 2.76987 2.61696 1.93911 2.94134 2.92232 2.92033 2.91337 2.08862 2.09162 2.08299 2.08583 2.08582 2.08951 2.08735 2.08621 2.67103 2.67783 2.88712 2.67773 2.68157 2.88787 2.09400 2.09433 2.66919 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2.11052 2.10832 2.06369 2.00725 1.90827 1.89487 1.89408 1.90425 1.84862 2.09164 2.07555 2.11579 2.09010 2.09067 2.10190 2.11446 2.08591 2.08281 2.11547 2.08316 2.08454 1.98837 1.77572 1.89915 1.93285 1.93676 1.92471 2.10827 2.10903 2.06555 1.98106 1.85195 1.94999 1.91440 1.89991 1.86225 2.11801 2.08912 2.07605 2.11642 2.08587 2.08087 2.06989 2.10994 2.10336 2.07195 2.11010 2.10114 2.08023 2.07842 2.12454 2.13558 2.13470 2.01291 1.97802 1.90324 1.90319 1.90012 1.90596 1.87029 -1.30721 0.86876 2.91691 -1.78356 1.46411 -0.07150 3.06843 1.26431 -2.93829 -0.90659 -2.34973 -0.24607 1.77703 0.74040 2.84406 -1.41603 -0.01223 3.13041 -3.09989 0.04275 -0.99452 -3.13547 1.14500 3.11227 0.97132 -1.03139 0.98921 -1.15174 3.12873 3.04705 0.94738 -1.14644 -1.06233 3.12118 1.02737 1.06721 -1.03246 -3.12628 3.07555 -0.06777 1.00492 -2.13841 -1.13682 2.00304 -1.17915 3.01874 0.91367 0.93893 -1.14637 3.03175 2.99644 0.91114 -1.19392 -3.04933 0.07044 -0.01223 3.10753 3.05243 -0.05447 0.01809 -3.08881 2.26244 -1.88523 0.12396 -0.91862 1.21689 -3.05710 3.11257 -0.02395 0.00946 -3.12707 -3.10664 0.02970 -0.00348 3.13286 2.31293 -0.85713 0.16980 -3.00026 -1.83682 1.27631 -0.00167 3.13487 -3.12092 0.01561 -0.01023 3.13662 3.09644 -0.03990 -1.58774 2.62743 0.59580 2.70647 0.63846 -1.39317 0.56283 -1.50519 2.74637 3.10970 -0.03206 -0.00411 3.13730 -3.10802 0.04049 0.00579 -3.12889 -0.00010 3.13961 -3.14152 -0.00181 -0.00319 3.13822 3.13150 -0.01027 3.14154 0.00284 0.00183 -3.13687 -3.13993 -0.00123 0.00185 3.14055 3.08128 -1.08247 0.95440 -0.06136 2.05808 -2.18824 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000005 0.008917 0.001998 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.028325e-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 1 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 18 19 19 19 20 20 21 21 22 22 23 23 24 24 25 25 27 28 28 28 26 7 12 10 19 10 27 21 27 49 8 9 10 11 29 30 31 32 33 34 35 36 15 16 14 17 18 20 37 38 17 39 18 40 41 42 21 43 44 22 23 45 46 24 47 25 48 26 50 26 51 28 52 53 54 1.8266 1.4937 1.4192 1.394 1.5034 1.249 1.272 1.4657 1.3848 1.0261 1.5565 1.5464 1.5454 1.5417 1.1052 1.1068 1.1023 1.1038 1.1038 1.1057 1.1046 1.104 1.4134 1.417 1.5278 1.417 1.419 1.5282 1.1081 1.1083 1.4125 1.0947 1.4103 1.0942 1.097 1.0965 1.5369 1.1008 1.1049 1.4169 1.4193 1.1067 1.1098 1.4145 1.0967 1.4115 1.0961 1.4066 1.0939 1.4089 1.094 1.5259 1.1033 1.1041 1.1034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 10 21 21 27 2 2 2 8 8 9 7 7 7 11 11 29 7 7 7 31 31 32 3 3 4 8 8 8 34 34 35 2 2 15 14 14 17 13 13 13 20 20 37 12 12 17 12 12 18 13 13 15 13 13 16 3 3 3 21 21 43 14 14 22 6 6 6 19 19 45 20 20 24 20 20 25 22 22 26 23 23 26 1 1 24 5 5 6 27 27 27 52 52 53 2 3 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 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 12 19 27 49 49 8 9 10 9 10 10 11 29 30 29 30 30 31 32 33 32 33 33 4 7 7 34 35 36 35 36 36 15 16 16 17 18 18 20 37 38 37 38 38 17 39 39 18 40 40 15 41 41 16 42 42 21 43 44 43 44 44 22 23 23 19 45 46 45 46 46 24 47 47 25 48 48 26 50 50 26 51 51 24 25 25 6 28 28 52 53 54 53 54 54 118.582 118.2426 121.3607 116.8942 121.6779 111.087 111.3527 103.1602 111.3069 110.1429 109.4922 114.0998 107.7715 107.1384 110.1561 110.4537 106.9175 109.8513 110.9655 110.0024 108.7641 108.7929 108.4152 123.4837 109.3768 127.1394 111.4402 110.5932 111.1178 107.4705 107.5338 108.5378 118.6681 121.2545 119.7986 120.9222 120.7992 118.2411 115.0093 109.3336 108.5671 108.5231 109.1063 105.917 119.8419 118.919 121.2269 119.7531 119.7883 120.4285 121.1494 119.5139 119.336 121.2078 119.3556 119.4359 113.9264 101.7436 108.8148 110.7451 110.9646 110.2755 120.7954 120.8381 118.3471 113.5038 106.1077 111.7277 109.6893 108.8568 106.6998 121.3532 119.6978 118.9491 121.2622 119.512 119.2246 118.5958 120.8902 120.514 118.7141 120.8998 120.3861 119.1887 119.0842 121.7269 122.3602 122.308 115.3319 113.3338 109.0455 109.0457 108.8719 109.2018 107.158 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 7 7 19 19 10 10 10 27 27 27 49 49 49 21 21 49 49 2 2 2 9 9 9 10 10 10 2 2 2 8 8 8 10 10 10 2 2 8 8 9 9 7 7 7 29 29 29 30 30 30 2 2 16 16 2 2 15 15 17 17 17 18 18 18 14 14 18 18 14 14 17 17 13 13 37 37 38 38 12 12 39 39 12 12 40 40 3 3 3 43 43 43 44 44 44 14 14 23 23 14 14 22 22 20 20 47 47 20 20 48 48 22 22 50 50 23 23 51 51 5 5 5 6 6 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 27 7 7 7 12 12 10 10 19 19 19 21 21 21 21 21 21 27 27 27 27 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 14 14 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 20 17 17 17 17 18 18 18 18 21 21 21 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 28 28 28 28 28 8 9 10 15 16 4 7 21 43 44 19 45 46 19 45 46 5 28 5 28 11 29 30 11 29 30 11 29 30 31 32 33 31 32 33 31 32 33 3 4 3 4 3 4 34 35 36 34 35 36 34 35 36 17 39 17 39 18 40 18 40 20 37 38 20 37 38 15 41 15 41 16 42 16 42 22 23 22 23 22 23 13 41 13 41 13 42 13 42 6 45 46 6 45 46 6 45 46 24 47 24 47 25 48 25 48 26 50 26 50 26 51 26 51 1 25 1 25 1 24 1 24 52 53 54 52 53 -74.9366 49.7367 167.0814 -102.2322 83.8458 -4.1051 175.7907 72.4303 -168.3585 -51.9509 -134.618 -14.0872 101.829 42.4501 162.981 -81.1029 -0.6918 179.3602 -177.6192 2.4328 -56.9627 -179.6307 65.6221 178.3381 55.6701 -59.077 56.7 -65.968 179.2848 174.5832 54.2797 -65.6869 -60.8671 178.8295 58.8628 61.1489 -59.1546 -179.1212 176.1658 -3.9431 57.5246 -122.5843 -65.1864 114.7047 -67.5504 172.9706 52.3597 53.8068 -65.6722 173.7169 171.6942 52.2152 -68.3957 -174.712 4.0372 -0.6993 178.0499 174.8898 -3.1212 1.0356 -176.9754 129.6817 -107.9621 7.1533 -52.585 69.7711 -175.1134 178.3308 -1.3793 0.5409 -179.1692 -177.99 1.7075 -0.1972 179.5003 132.4965 -49.135 9.7053 -171.9262 -105.2652 73.1034 -0.0961 179.6145 -178.8158 0.8948 -0.5872 179.7155 177.4108 -2.2865 -90.9868 150.5266 34.1208 155.0493 36.5627 -79.8431 32.2324 -86.2542 157.34 178.1732 -1.8371 -0.2352 179.7546 -178.0762 2.3188 0.3315 -179.2736 -0.0064 179.886 -179.9962 -0.1038 -0.1829 179.8057 179.4233 -0.5881 179.999 0.1634 0.1062 -179.7294 -179.9062 -0.0705 0.1051 179.9409 176.6261 -61.9357 54.7657 -3.4259 118.0123 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 377.6926999999997 AuxInfo=1/0/N:11,28,9,8,22,23,17,18,24,25,15,16,21,19,14,27,20,13,26,12,10,7,1,6,5,4,3,2/E:(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,20.3,21.3,25.1,26.1/rA:54ClOOO1O1NCCCC3CC3C3CC3C3C3C3CC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s7;s3s4s7;s8;s2;;s13;s12;s12;s13s15;s13s16;s3;s14;s6s19;s20;s20;s22;s23;s1s24s25;s5s6;s27;s8;s8;s9;s9;s9;s11;s11;s11;s14;s14;s15;s16;s17;s18;s19;s19;s21;s21;s22;s23;s6;s24;s25;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2441028 0.0614634 0.0540205 -14.02780 -10.02104 -9.99993 -9.96890 -9.96020 -9.95594 -9.94961 -9.94639 -9.91522 -9.91173 -9.91167 -9.90804 -9.90794 -9.90710 -9.89993 -9.89958 -9.89951 -9.89742 -9.89732 -9.89651 -9.88934 -9.87730 -9.87411 -9.18461 -7.00988 -6.99649 -6.99594 -1.03316 -0.97818 -0.96455 -0.94672 -0.86059 -0.82825 -0.79156 -0.77505 -0.74608 -0.72034 -0.71002 -0.69113 -0.68299 -0.67587 -0.66905 -0.66082 -0.61804 -0.61137 -0.57934 -0.56744 -0.55801 -0.54976 -0.54381 -0.53985 -0.52900 -0.51361 -0.47707 -0.46919 -0.46438 -0.44621 -0.44176 -0.43603 -0.42717 -0.42304 -0.42010 -0.41722 -0.41599 -0.40394 -0.40147 -0.39249 -0.39130 -0.38721 -0.38642 -0.38287 -0.37640 -0.36648 -0.36405 -0.36001 -0.35503 -0.34945 -0.34406 -0.34336 -0.33910 -0.33336 -0.31953 -0.31912 -0.31658 -0.31347 -0.31195 -0.30573 -0.30352 -0.29615 -0.29550 -0.28710 -0.27311 -0.26835 -0.26165 -0.23757 -0.22767 -0.22457 -0.22327 -0.21377 -0.21267 -0.20262 -0.20117 -0.04623 -0.04189 -0.03810 -0.03210 -0.02283 -0.01469 0.02696 0.04000 0.06165 0.07369 0.08010 0.08407 0.09198 0.09789 0.09857 0.10352 0.10947 0.11235 0.11492 0.12239 0.12531 0.12960 0.13670 0.14061 0.14484 0.14645 0.15291 0.15406 0.15552 0.15651 0.15892 0.16041 0.16503 0.16911 0.17047 0.17574 0.17890 0.18183 0.18566 0.18867 0.19506 0.19713 0.19924 0.20467 0.20591 0.20723 0.21772 0.22439 0.22898 0.23206 0.24127 0.24239 0.24850 0.25869 0.26130 0.26574 0.27051 0.27809 0.28079 0.29148 0.29412 0.29635 0.29839 0.30573 0.30972 0.31292 0.31752 0.31970 0.32533 0.32877 0.33630 0.33930 0.34012 0.34461 0.34750 0.35207 0.36162 0.36516 0.36712 0.37172 0.37350 0.37734 0.38139 0.38331 0.39298 0.39681 0.39777 0.40069 0.40949 0.41207 0.41776 0.42054 0.42640 0.43276 0.43375 0.43916 0.44057 0.45081 0.46366 0.47027 0.47767 0.48382 0.49040 0.50427 0.50961 0.51583 0.51926 0.52777 0.53360 0.53621 0.54320 0.54878 0.55775 0.56340 0.57309 0.58625 0.61158 0.62000 0.62639 0.63008 0.64356 0.64705 0.65170 0.65535 0.66309 0.66924 0.67520 0.68114 0.69054 0.69437 0.69938 0.70210 0.72400 0.73955 0.74406 0.75088 0.76719 0.77989 0.78689 0.79279 0.81331 0.82715 0.82823 0.83280 0.84747 0.86599 0.87233 0.89188 0.90270 0.91217 0.92433 0.93577 0.93915 0.95070 0.96644 0.98009 0.98535 0.99900 1.00540 1.01206 1.02007 1.03022 1.03408 1.03744 1.04208 1.05924 1.06426 1.07636 1.08195 1.09009 1.09947 1.10424 1.10909 1.11836 1.12836 1.13582 1.14082 1.16960 1.17204 1.18331 1.19134 1.20281 1.21204 1.23291 1.24581 1.26345 1.29518 1.30457 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2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 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 1 4.3511 0.5397 -0.7134 4.4421 -129.6121 -198.9002 -153.5359 22.6307 -0.6948 -1.7945 31.0706 -38.2175 7.1469 22.6307 -0.6948 -1.7945 591.6835 -78.0147 16.6400 18.9245 -19.5521 -0.9221 19.4437 -25.4364 -15.4691 -1.1975 -17574.8925 -4503.6377 -1413.4859 1419.9189 182.2440 646.8914 -43.4261 124.6226 -19.0234 -4249.6123 -3176.0535 -913.8857 -84.0444 -43.9880 165.0449 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 377.6926999999997 AuxInfo=1/0/N:11,28,9,8,22,23,17,18,24,25,15,16,21,19,14,27,20,13,26,12,10,7,1,6,5,4,3,2/E:(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,20.3,21.3,25.1,26.1/rA:54ClOOO1O1NCCCC3CC3C3CC3C3C3C3CC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s7;s3s4s7;s8;s2;;s13;s12;s12;s13s15;s13s16;s3;s14;s6s19;s20;s20;s22;s23;s1s24s25;s5s6;s27;s8;s8;s9;s9;s9;s11;s11;s11;s14;s14;s15;s16;s17;s18;s19;s19;s21;s21;s22;s23;s6;s24;s25;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4514370 0.0428821 0.0413060 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= 314 315 315 315 315 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 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= 25200 NPrTT= 126918 LenC2= 18296 LenP2D= 55059. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 5.92D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 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= 298 298 298 298 298 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1667.35407725231 -1667.33275997582 0.021317276492 -1667.74962373136 -0.416863755545 -1667.67382261224 0.075801119128 -1667.94162035122 -0.267797738979 -1667.96841019596 -0.026789844740 -1667.97121375042 -0.002803554461 -1667.97197405790 -0.000760307480 -1667.97203312260 -0.000059064701 -1667.97203985813 -0.000006735537 -1667.97203166899 0.000008189149 -1667.97204069848 -0.000009029491 -1667.97203973894 0.000000959541 -1667.97204097192 -0.000001232980 -1667.97204100858 -0.000000036665 -1667.97204101064 -0.000000002056 -1667.97204101092 -0.000000000286 -1667.97204101094 -0.000000000016 -1667.97204101097 -0.000000000025 -1667.97204101 19 1.662691591510e+03 -9.214787938659e+03 3.232387265159e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 369538 IEndB= 369538 NGot= 402653184 MDV= 402416227 LenX= 402416227 LenY= 402300186 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. 1.71185207e+00 2.12328683e-01 -2.80660044e-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 17 8 8 8 8 7 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 -0.015946969 0.044300687 0.002624396 0.016220760 -0.040613233 -0.004201094 -0.007577617 0.017319105 -0.007170376 0.017369439 -0.028145058 0.012915019 -0.042631687 0.010651056 0.026736164 0.002852656 0.007423490 -0.007633750 -0.003578117 0.025171951 0.002383919 0.004650765 0.008552501 -0.005858883 0.015573276 0.034685907 0.006451694 -0.024219729 0.004330765 -0.012708219 0.001021033 -0.003073008 -0.002221297 -0.012366820 -0.002861084 -0.002453261 -0.010700427 0.000198521 -0.000777458 -0.019177753 -0.006262170 -0.000127534 -0.003897447 -0.007215039 0.013901309 -0.000537036 -0.000255139 -0.013246425 0.005346293 -0.001730540 0.006359088 0.003013436 -0.000401593 -0.006308709 0.020670418 -0.004767462 0.014917928 0.005627608 -0.022299910 -0.001267621 -0.005886484 0.001542339 0.003435460 -0.000609860 0.002858957 -0.005080409 -0.000460601 0.002315895 0.005415696 -0.001371525 0.005561791 -0.013140935 -0.001089054 0.004291704 0.013687092 0.010564245 -0.028808415 -0.001741855 0.034322282 -0.008450022 -0.019215769 0.000773748 0.000583418 -0.008375996 0.001605404 0.006078057 0.004490087 -0.008851365 0.002090199 0.001943325 0.006080792 0.003648647 -0.000943915 -0.002988395 -0.004771588 0.002161496 -0.003887422 -0.005099048 -0.002905827 0.006621098 -0.003439864 0.002025816 0.001312874 0.002669927 -0.006408770 -0.001980310 -0.006286451 0.001090420 -0.000632995 -0.000208002 -0.006233622 -0.000523312 -0.000934635 0.006204822 0.005603633 -0.000922021 0.002474549 0.005690478 -0.000768285 -0.003775825 -0.004475536 -0.000446647 0.004806931 -0.004722993 -0.000036455 -0.004690470 0.000445901 -0.006102340 0.005842527 0.003865862 -0.006469652 -0.001288991 0.003859747 -0.004229534 0.007565226 -0.003956261 0.003157889 0.003612748 0.000778539 -0.003211484 -0.004942648 0.000978317 -0.003798892 0.004472826 0.002160258 0.000437150 -0.003999501 -0.001848610 0.004815840 -0.003334812 -0.001758342 0.004429371 0.004040419 0.005088010 -0.003496744 -0.006121622 -0.002471011 0.002588866 -0.001358099 0.006050805 0.005400283 -0.002025263 0.044300687 0.010695857 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1668.01611309814 -1668.01611960804 -0.000006509901 -1668.01619999282 -0.000080384782 -1668.01619989266 0.000000100154 -1668.01620006907 -0.000000176408 -1668.01620609220 -0.000006023125 -1668.01620656710 -0.000000474898 -1668.01620657266 -0.000000005563 -1668.01620657271 -0.000000000048 -1668.01620657286 -0.000000000149 -1668.01620657290 -0.000000000047 -1668.01620657 11 1.660737388765e+03 -8.993766811165e+03 3.122445574246e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 369538 IEndB= 369538 NGot= 402653184 MDV= 402416227 LenX= 402416227 LenY= 402300186 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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5.314662 5.485418 16.519523 16.515861 16.580506 34.856060 57.408391 57.404853 57.407506 57.406715 57.406294 57.409021 57.407201 57.408214 57.408412 57.406771 57.386751 57.405373 57.385959 57.398321 57.388464 57.395596 57.381845 57.389089 57.393027 57.397187 57.381931 57.383891 80.074174 105.847921 105.841067 105.847034 105.840083 561.910791 1.660737388765D+03 PT64444.400S 2017-05-16T05:21:22.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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 0.74381 1.22406 0.97424 1.01006 1.08651 0.92239 1.80023 1.78535 1.80354 0.22769 0.22817 0.22690 0.88974 0.70834 0.93767 0.91626 0.57239 0.95207 1.13215 0.85953 0.92843 0.90567 1.00637 1.11041 1.37724 0.17100 0.32221 0.47537 1.13230 0.85931 0.94686 0.88521 1.05840 1.17492 1.22503 0.20706 0.32750 0.40809 1.13250 0.85915 0.97797 0.84095 1.24268 1.09756 1.05160 0.39051 0.23702 0.35496 1.13245 0.85923 0.97121 0.84300 1.05215 1.11569 1.23688 0.24192 0.38549 0.39979 1.15913 0.83121 0.82499 0.67201 1.01463 1.11009 1.00505 0.20408 0.35048 0.17169 1.17441 0.81376 0.74875 0.48763 0.84897 0.77236 0.91881 0.00844 -0.02816 0.01102 1.17424 0.81413 0.72516 0.63368 0.92699 0.90920 0.84960 0.16522 0.15323 0.07385 1.17416 0.81419 0.72198 0.72644 0.92503 0.91365 0.90775 0.20203 0.22889 0.19104 1.17453 0.81379 0.80319 0.24086 0.87859 0.82423 0.77347 0.08077 0.07833 0.16540 1.17419 0.81432 0.72382 0.68799 0.91482 0.91272 0.90282 0.21323 0.18106 0.18846 1.17435 0.81388 0.77085 0.30585 0.78210 0.82643 0.96369 -0.02075 0.19253 -0.14781 1.17434 0.81395 0.75828 0.34984 0.90650 0.77792 0.92790 -0.18237 0.20851 -0.28210 1.17415 0.81410 0.71735 0.76675 0.89143 0.88363 0.94976 0.11311 0.13518 0.32552 1.17434 0.81395 0.75282 0.52438 0.93430 0.77340 0.93275 0.08518 0.23384 0.16347 1.17433 0.81398 0.75214 0.52737 0.93363 0.77518 0.93444 0.05299 0.24896 0.15450 1.17434 0.81400 0.75135 0.53733 0.92854 0.77374 0.93527 0.09276 0.24609 0.14215 1.17434 0.81399 0.75077 0.54519 0.92940 0.77269 0.93513 0.09749 0.24592 0.13379 1.17433 0.81417 0.75031 0.57072 0.75577 0.93794 0.93084 0.03028 0.07171 0.16048 1.17438 0.81396 0.75993 0.34849 0.78090 0.89075 0.92570 0.18007 -0.14385 -0.26127 1.17422 0.81425 0.73167 0.63850 0.95536 0.89806 0.82346 0.19871 0.10659 0.09562 1.17435 0.81402 0.75369 0.52894 0.78745 0.90746 0.94105 0.21729 0.08363 0.17381 1.17435 0.81402 0.75374 0.52884 0.78754 0.90956 0.93905 0.21793 0.10151 0.15406 1.17435 0.81405 0.75298 0.50066 0.79173 0.91467 0.92740 0.20831 0.06549 0.05717 1.17435 0.81405 0.75295 0.50105 0.79116 0.90990 0.93282 0.20569 0.03842 0.08703 1.17435 0.81400 0.75225 0.61503 0.83815 0.80079 0.96755 0.21681 -0.03256 0.02909 1.17452 0.81423 0.79579 0.19261 0.84128 0.78135 0.87808 0.05698 0.12022 0.09104 1.17415 0.81427 0.72799 0.70261 0.94203 0.92927 0.88975 0.25386 0.20361 0.16299 0.51371 0.23644 0.51856 0.25849 0.50906 0.20369 0.51435 0.25672 0.51106 0.23768 0.51661 0.26344 0.51519 0.27306 0.51229 0.24381 0.51594 0.26188 0.51592 0.26203 0.51794 0.22403 0.51792 0.23617 0.52107 0.24753 0.52106 0.24851 0.51631 0.25602 0.51682 0.26831 0.51708 0.26277 0.51032 0.23133 0.51991 0.24326 0.51987 0.24309 0.50022 0.19197 0.51651 0.23264 0.51653 0.23240 0.51201 0.26601 0.50815 0.22945 0.50978 0.24774 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 Cl O O O O N 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 -0.009413 -0.288380 -0.224683 -0.184897 -0.237821 -0.343376 0.244015 -0.425295 -0.805165 0.166856 -0.713439 0.338889 0.547211 -0.771004 -0.388421 -0.367504 -0.395568 -0.398711 -0.196544 0.530927 -0.436417 -0.381697 -0.380609 -0.206806 -0.207414 -0.175462 0.253912 -0.800540 0.249854 0.222951 0.287250 0.228931 0.251265 0.219946 0.211749 0.243904 0.222185 0.222054 0.258030 0.245908 0.231400 0.230433 0.227671 0.214875 0.220147 0.258347 0.236835 0.237035 0.307807 0.250848 0.251061 0.221983 0.262397 0.242484 0.00000 -14.01431 -10.04699 -9.99451 -9.99110 -9.97615 -9.97161 -9.96794 -9.94309 -9.93090 -9.92628 -9.92604 -9.92592 -9.92286 -9.92119 -9.91890 -9.91718 -9.91623 -9.91562 -9.91487 -9.91295 -9.90685 -9.89293 -9.89291 -9.18364 -7.00936 -6.99570 -6.99537 -1.02793 -0.96046 -0.94782 -0.93183 -0.83539 -0.81429 -0.79173 -0.76940 -0.75394 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0.22587 0.23009 0.23482 0.24663 0.25218 0.25268 0.25772 0.26085 0.26488 0.26902 0.27781 0.28205 0.28419 0.29167 0.29435 0.29647 0.29929 0.30317 0.31167 0.31436 0.32206 0.32529 0.32827 0.33210 0.33789 0.34319 0.34537 0.34866 0.35077 0.35461 0.35957 0.36335 0.36951 0.37189 0.37688 0.38180 0.38286 0.38944 0.39223 0.39359 0.40136 0.40442 0.40616 0.41172 0.41563 0.41853 0.42393 0.42727 0.43742 0.44521 0.44638 0.45215 0.45795 0.46296 0.47230 0.48518 0.49153 0.50006 0.50375 0.51081 0.51182 0.51678 0.52972 0.55015 0.56161 0.57772 0.58730 0.59022 0.60041 0.60537 0.60770 0.61291 0.61921 0.62747 0.63208 0.64776 0.65924 0.66618 0.68203 0.68547 0.69647 0.70364 0.71304 0.72341 0.74182 0.74679 0.75594 0.75947 0.78388 0.79842 0.80354 0.81656 0.83787 0.84919 0.86379 0.86918 0.88146 0.88430 0.89170 0.90723 0.91407 0.92467 0.92921 0.94674 0.95227 0.95875 0.96374 0.97331 0.98339 0.98533 1.00265 1.00996 1.01806 1.03158 1.03723 1.05139 1.05698 1.06125 1.07237 1.07740 1.08568 1.09032 1.10177 1.11392 1.12391 1.13864 1.14518 1.15814 1.17391 1.18152 1.18483 1.19573 1.21002 1.22374 1.22422 1.25547 1.27638 1.29482 1.32150 1.35527 1.35731 1.37552 1.40280 1.41894 1.43858 1.44936 1.49788 1.66256 1.69088 1.75034 1.80879 5.87314 5.90376 5.90871 8.79825 22.26369 22.34741 22.39442 22.40775 22.47970 22.50754 22.53602 22.55883 22.56903 22.57573 22.59500 22.60681 22.61597 22.61767 22.62728 22.63665 22.65447 22.67313 22.69129 22.71597 22.76305 22.77887 31.48495 41.50595 41.53424 41.55571 41.58728 217.69897 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 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|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 -100.70463 -18.82410 -18.78193 -18.78163 -18.71844 -14.01431 -10.04699 -9.99451 -9.99110 -9.97615 -9.97161 -9.96794 -9.94309 -9.93090 -9.92628 -9.92604 -9.92592 -9.92286 -9.92119 -9.91890 -9.91718 -9.91623 -9.91562 -9.91487 -9.91295 -9.90685 -9.89293 -9.89291 -9.18364 -7.00936 -6.99570 -6.99537 -1.02793 -0.96046 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1.80057 0.22820 0.22837 0.22757 0.80512 0.80044 0.89456 0.79711 0.79994 0.92383 1.13233 0.85938 0.93896 0.92763 1.02242 1.24670 1.15937 0.23359 0.40826 0.38083 1.13240 0.85927 0.94976 0.89817 1.02734 1.20118 1.18755 0.23590 0.40181 0.37251 1.13250 0.85917 0.97351 0.85886 1.24913 1.06105 1.07601 0.37155 0.31992 0.32679 1.13252 0.85923 0.97099 0.85872 1.12488 1.10478 1.14962 0.32830 0.35098 0.41319 1.15918 0.83116 0.82782 0.69995 1.00034 1.04909 1.06126 0.15083 0.29911 0.31202 1.17454 0.81375 0.74715 0.51970 0.83264 0.85008 0.80400 0.05616 0.01084 -0.02534 1.17429 0.81420 0.72463 0.64038 0.92361 0.84065 0.89784 0.17836 0.08607 0.10992 1.17422 0.81424 0.72505 0.71225 0.92834 0.93108 0.86107 0.21372 0.21384 0.14977 1.17466 0.81378 0.80506 0.28873 0.91286 0.75524 0.75909 0.03226 0.12980 0.11381 1.17422 0.81434 0.72214 0.70541 0.91485 0.92063 0.87734 0.21599 0.20806 0.15331 1.17445 0.81395 0.76899 0.35420 0.75928 0.92375 0.84489 -0.03487 -0.06231 0.13500 1.17440 0.81400 0.75446 0.40258 0.89097 0.89209 0.79577 -0.12216 -0.23261 0.10844 1.17421 0.81411 0.71824 0.73672 0.86509 0.90186 0.92913 0.10578 0.19877 0.27308 1.17438 0.81403 0.75163 0.55148 0.92572 0.89539 0.79711 0.10231 0.12979 0.22340 1.17437 0.81401 0.75158 0.55082 0.91630 0.90500 0.80047 0.02163 0.19085 0.22170 1.17439 0.81403 0.75042 0.56646 0.91269 0.90495 0.79418 0.10664 0.19392 0.23462 1.17438 0.81398 0.74948 0.57054 0.92111 0.89953 0.79421 0.10220 0.11901 0.23208 1.17446 0.81412 0.75080 0.62328 0.65694 0.97896 0.93561 0.04038 0.18116 0.14483 1.17442 0.81401 0.75650 0.39004 0.86385 0.82179 0.88959 -0.04338 0.03937 -0.23075 1.17427 0.81430 0.73159 0.62211 0.96287 0.86318 0.82858 0.17298 0.10343 0.07683 1.17440 0.81405 0.75225 0.56005 0.86674 0.83063 0.91324 0.11919 0.19068 0.22155 1.17439 0.81402 0.75230 0.55571 0.88579 0.82726 0.89982 0.18138 0.15571 0.11905 1.17438 0.81409 0.75302 0.52338 0.89430 0.83450 0.88735 0.18415 0.13191 0.00643 1.17438 0.81409 0.75340 0.52358 0.85853 0.83884 0.91937 0.01287 0.15131 0.16310 1.17451 0.81399 0.75054 0.65239 0.82471 0.79263 0.91247 0.05481 0.11952 0.02153 1.17460 0.81425 0.79647 0.22247 0.82786 0.82582 0.81187 0.04777 0.09578 0.12829 1.17420 0.81434 0.72704 0.70773 0.93776 0.89543 0.90275 0.22735 0.18485 0.19706 0.51021 0.25632 0.51363 0.26104 0.50722 0.24443 0.50882 0.25996 0.50808 0.25465 0.51139 0.26790 0.51014 0.27209 0.50855 0.24892 0.51025 0.25941 0.51012 0.25891 0.51220 0.23909 0.51431 0.23791 0.51596 0.24848 0.51475 0.24346 0.51363 0.25871 0.50888 0.25564 0.50169 0.23065 0.50914 0.26005 0.51529 0.24550 0.51419 0.24041 0.47872 0.15986 0.51167 0.23308 0.51175 0.23438 0.51020 0.26808 0.50423 0.24620 0.50456 0.24668 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 Cl O O O O N 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 -0.061039 -0.309467 -0.265894 -0.228486 -0.293215 -0.390779 0.216488 -0.389951 -0.723584 0.214701 -0.706284 0.322681 0.522062 -0.717000 -0.365237 -0.346718 -0.452310 -0.376522 -0.300549 0.524567 -0.350124 -0.442778 -0.365413 -0.203503 -0.209460 -0.117110 0.254817 -0.768511 0.233473 0.225335 0.248349 0.231219 0.237276 0.220708 0.217764 0.242535 0.230347 0.230978 0.248706 0.247783 0.235565 0.241787 0.227660 0.235484 0.267656 0.230805 0.239214 0.245393 0.361415 0.255249 0.253872 0.221717 0.249567 0.248761 0.00000 -1.35312827e+00 -5.65310953e-01 6.34315455e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4393 -1.4369 1.6123 4.0611 -239.3057 -169.8967 -163.3192 1.6198 21.4149 -0.2646 -48.4651 20.9438 27.5213 1.6198 21.4149 -0.2646 -305.9934 -63.2996 40.2996 49.3382 -215.6545 -15.9316 48.3999 -12.0620 18.0740 26.5587 -36757.0097 -1872.1998 -1434.5259 -679.6279 1920.9870 190.5015 -271.4302 561.0463 -227.4628 -5299.5867 -4623.5469 -571.8918 136.1040 234.8517 15.1411 0 -1668.0162066 4.223E-9 5.235E-6 -36.0326505,15.5712153,20.4614352,1.2042879,15.9214469,-0.196704 C01 [X(C22H26Cl1N1O4)] -1.3531283 -0.565311 0.6343155 @ 0.000001740 -0.000000976 0.000000649 -0.000005241 -0.000011192 0.000008969 0.000002443 0.000006644 0.000016887 0.000004493 -0.000004463 -0.000005481 -0.000002358 -0.000006149 -0.000003388 -0.000040138 0.000011048 0.000006552 -0.000001582 -0.000002481 -0.000003165 -0.000001593 0.000002135 -0.000000501 0.000002281 0.000001265 -0.000002721 0.000003296 -0.000005751 -0.000006862 -0.000002399 0.000002053 -0.000001545 0.000010485 0.000007494 -0.000005283 -0.000003765 -0.000004664 -0.000000578 0.000000450 0.000001066 -0.000002008 -0.000002747 -0.000003785 -0.000001569 -0.000004864 0.000001125 -0.000000158 0.000001551 0.000000471 -0.000001375 0.000002990 0.000002630 -0.000000092 -0.000003924 -0.000006375 0.000002154 0.000004520 -0.000001439 0.000005834 -0.000000494 -0.000014515 -0.000001642 -0.000003538 0.000004315 -0.000001164 -0.000000841 0.000000558 -0.000000888 0.000001285 -0.000001970 -0.000001397 0.000003534 -0.000002862 -0.000001269 -0.000003397 0.000004888 0.000006147 0.000020973 0.000000059 -0.000004723 -0.000004660 0.000004147 -0.000003775 0.000001375 0.000000767 -0.000000631 0.000000828 0.000000157 0.000000177 -0.000000817 -0.000001797 0.000002013 -0.000000060 -0.000000735 -0.000000396 0.000000657 -0.000001672 0.000000817 0.000004440 0.000001521 0.000001090 0.000000718 0.000000701 0.000002013 -0.000000525 -0.000000401 0.000000738 -0.000001217 0.000003942 -0.000001292 -0.000000292 0.000000339 0.000000055 0.000001086 0.000001074 -0.000000786 -0.000001814 0.000002164 0.000001004 -0.000000844 -0.000000612 -0.000000312 -0.000001044 0.000001889 0.000000670 0.000003658 -0.000000704 0.000000567 -0.000001335 -0.000000841 0.000001457 0.000005130 0.000005772 0.000004279 0.000004349 -0.000004774 -0.000007721 -0.000001032 0.000000607 -0.000000530 0.000000776 -0.000000664 0.000001160 0.000007688 0.000011466 -0.000005882 -0.000001124 0.000001559 0.000001051 0.000000589 -0.000000316 0.000002425 -0.000000577 -0.000002266 0.000001022 -0.000000982 0.000000045 -0.000000521 0.000001870 -0.000000497 -0.000000074 377.6926999999997 AuxInfo=1/0/N:11,28,9,8,22,23,17,18,24,25,15,16,21,19,14,27,20,13,26,12,10,7,1,6,5,4,3,2/E:(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,20.3,21.3,25.1,26.1/rA:54ClOOO1O1NCCCC3CC3C3CC3C3C3C3CC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s7;s3s4s7;s8;s2;;s13;s12;s12;s13s15;s13s16;s3;s14;s6s19;s20;s20;s22;s23;s1s24s25;s5s6;s27;s8;s8;s9;s9;s9;s11;s11;s11;s14;s14;s15;s16;s17;s18;s19;s19;s21;s21;s22;s23;s6;s24;s25;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000051339 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C22H26ClNO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 377.6926999999997 0 1 AuxInfo=1/0/N:11,28,9,8,22,23,17,18,24,25,15,16,21,19,14,27,20,13,26,12,10,7,1,6,5,4,3,2/E:(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,20.3,21.3,25.1,26.1/rA:54ClOOO1O1NCCCC3CC3C3CC3C3C3C3CC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s7;s3s4s7;s8;s2;;s13;s12;s12;s13s15;s13s16;s3;s14;s6s19;s20;s20;s22;s23;s1s24s25;s5s6;s27;s8;s8;s9;s9;s9;s11;s11;s11;s14;s14;s15;s16;s17;s18;s19;s19;s21;s21;s22;s23;s6;s24;s25;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15641.inp" -scrdir="/scratch/" chk=000051339-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 000051339 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 35 16 16 16 16 14 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 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 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 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 3 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000272 0.000056 0.075189 0.023271 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.697459e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2542.5676433274 340 788 340 107 107 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 C22H26ClNO4 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 0 377.6926999999997 AuxInfo=1/0/N:11,28,9,8,22,23,17,18,24,25,15,16,21,19,14,27,20,13,26,12,10,7,1,6,5,4,3,2/E:(5,6)(7,8)(9,10)(11,12)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,20.3,21.3,25.1,26.1/rA:54ClOOO1O1NCCCC3CC3C3CC3C3C3C3CC3CC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2;s7;s7;s3s4s7;s8;s2;;s13;s12;s12;s13s15;s13s16;s3;s14;s6s19;s20;s20;s22;s23;s1s24s25;s5s6;s27;s8;s8;s9;s9;s9;s11;s11;s11;s14;s14;s15;s16;s17;s18;s19;s19;s21;s21;s22;s23;s6;s24;s25;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4514369 0.0428821 0.0413060 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= 25200 NPrTT= 126918 LenC2= 18296 LenP2D= 55059. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 340 RedAO= T EigKep= 5.92D-04 NBF= 340 NBsUse= 340 1.00D-06 EigRej= -1.00D+00 NBFU= 340 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= 298 299 299 299 299 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1667.44876395027 -1666.65178771755 0.796976232719 -1667.58578595413 -0.933998236576 -1667.87140112842 -0.285615174291 -1667.91752945092 -0.046128322505 -1668.00740397682 -0.089874525891 -1668.01463259950 -0.007228622687 -1668.01599518745 -0.001362587944 -1668.01621139386 -0.000216206415 -1668.01622780851 -0.000016414648 -1668.01610067526 0.000127133245 -1668.01610495623 -0.000004280967 -1668.01610238195 0.000002574279 -1668.01610770631 -0.000005324362 -1668.01610784048 -0.000000134163 -1668.01610784861 -0.000000008133 -1668.01610784931 -0.000000000700 -1668.01610784936 -0.000000000053 -1668.01610784933 0.000000000035 -1668.01610785 19 1.660737942473e+03 -8.993767795131e+03 3.122446101481e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 370102 IEndB= 370102 NGot= 402653184 MDV= 402415663 LenX= 402415663 LenY= 402299622 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= 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= 402652300 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= 610000000 NMat= 165 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= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 2.49D-14 1.00D-09 XBig12= 5.08D+02 7.46D+00. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 2.49D-14 1.00D-09 XBig12= 1.55D+02 4.30D+00. 162 vectors produced by pass 2 Test12= 2.49D-14 1.00D-09 XBig12= 5.13D-01 7.55D-02. 162 vectors produced by pass 3 Test12= 2.49D-14 1.00D-09 XBig12= 3.51D-04 2.24D-03. 106 vectors produced by pass 4 Test12= 2.49D-14 1.00D-09 XBig12= 5.38D-08 2.13D-05. 7 vectors produced by pass 5 Test12= 2.49D-14 1.00D-09 XBig12= 9.55D-12 2.73D-07. 3 vectors produced by pass 6 Test12= 2.49D-14 1.00D-09 XBig12= 3.32D-15 3.83D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 764 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 271.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 375.559 -11.965 240.533 -18.581 -0.717 199.714 554.651 -20.803 456.326 -50.829 1.889 369.036 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10660.200S 2017-05-16T06:06:02.000+02:00 -100.70462 -18.82410 -18.78193 -18.78161 -18.71843 -14.01431 -10.04698 -9.99450 -9.99109 -9.97615 -9.97160 -9.96794 -9.94309 -9.93089 -9.92627 -9.92603 -9.92592 -9.92284 -9.92118 -9.91890 -9.91717 -9.91623 -9.91561 -9.91486 -9.91295 -9.90685 -9.89293 -9.89292 -9.18364 -7.00936 -6.99569 -6.99537 -1.02793 -0.96045 -0.94782 -0.93183 -0.83539 -0.81428 -0.79172 -0.76940 -0.75394 -0.71791 -0.70956 -0.69493 -0.68870 -0.68036 -0.67146 -0.66133 -0.62547 -0.61329 -0.58869 -0.57066 -0.56744 -0.56291 -0.54384 -0.53088 -0.52778 -0.51159 -0.47564 -0.46761 -0.46251 -0.44958 -0.44189 -0.43875 -0.43264 -0.43140 -0.42429 -0.41706 -0.41466 -0.40443 -0.40038 -0.39636 -0.39406 -0.39272 -0.38675 -0.38357 -0.38188 -0.37481 -0.36852 -0.36583 -0.36106 -0.35239 -0.35122 -0.34588 -0.34228 -0.33805 -0.33231 -0.32670 -0.32436 -0.32268 -0.31677 -0.31538 -0.31286 -0.30795 -0.29919 -0.29029 -0.28583 -0.27710 -0.27079 -0.24635 -0.24468 -0.23870 -0.23151 -0.22443 -0.21343 -0.20862 -0.19074 -0.06737 -0.05857 -0.05287 -0.04934 -0.04366 -0.01703 -0.00983 0.02295 0.04501 0.06714 0.07243 0.07530 0.07962 0.08230 0.08826 0.09217 0.09782 0.10204 0.10452 0.10892 0.11171 0.11913 0.12380 0.12954 0.13143 0.13407 0.13761 0.13787 0.13895 0.14396 0.14731 0.15433 0.15699 0.15773 0.16198 0.16574 0.16621 0.17125 0.17683 0.18050 0.18098 0.18455 0.18818 0.19127 0.19868 0.20033 0.20166 0.20969 0.21243 0.21783 0.22585 0.23010 0.23481 0.24664 0.25218 0.25269 0.25772 0.26086 0.26488 0.26904 0.27782 0.28205 0.28421 0.29166 0.29435 0.29647 0.29928 0.30316 0.31167 0.31435 0.32207 0.32530 0.32826 0.33210 0.33790 0.34318 0.34539 0.34869 0.35078 0.35462 0.35957 0.36333 0.36952 0.37189 0.37688 0.38182 0.38290 0.38944 0.39224 0.39358 0.40139 0.40444 0.40615 0.41176 0.41564 0.41853 0.42392 0.42727 0.43743 0.44521 0.44638 0.45217 0.45799 0.46296 0.47232 0.48521 0.49153 0.50006 0.50379 0.51084 0.51185 0.51680 0.52974 0.55019 0.56164 0.57776 0.58730 0.59025 0.60041 0.60539 0.60772 0.61291 0.61920 0.62748 0.63213 0.64780 0.65930 0.66620 0.68204 0.68550 0.69649 0.70364 0.71304 0.72341 0.74184 0.74681 0.75594 0.75947 0.78391 0.79843 0.80353 0.81655 0.83787 0.84918 0.86379 0.86918 0.88146 0.88430 0.89172 0.90724 0.91407 0.92467 0.92922 0.94676 0.95228 0.95876 0.96375 0.97333 0.98340 0.98534 1.00266 1.00998 1.01807 1.03162 1.03723 1.05141 1.05698 1.06125 1.07236 1.07740 1.08567 1.09032 1.10177 1.11392 1.12390 1.13864 1.14516 1.15812 1.17390 1.18151 1.18483 1.19574 1.21001 1.22373 1.22421 1.25546 1.27638 1.29481 1.32150 1.35526 1.35729 1.37551 1.40279 1.41895 1.43860 1.44935 1.49789 1.66258 1.69091 1.75035 1.80879 5.87314 5.90383 5.90873 8.79827 22.26369 22.34741 22.39443 22.40775 22.47970 22.50755 22.53603 22.55884 22.56904 22.57573 22.59500 22.60681 22.61597 22.61767 22.62729 22.63665 22.65447 22.67314 22.69130 22.71597 22.76306 22.77888 31.48496 41.50594 41.53424 41.55572 41.58730 217.69898 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 Cl O O O O N 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 -0.061032 -0.309633 -0.265863 -0.228501 -0.293270 -0.390706 0.217244 -0.390171 -0.723887 0.214568 -0.706314 0.322701 0.522060 -0.717229 -0.365169 -0.346846 -0.452386 -0.376498 -0.300449 0.524829 -0.350386 -0.442817 -0.365543 -0.203545 -0.209490 -0.117075 0.254948 -0.768565 0.233480 0.225323 0.248378 0.231248 0.237325 0.220715 0.217774 0.242521 0.230387 0.231003 0.248677 0.247848 0.235573 0.241798 0.227669 0.235460 0.267667 0.230881 0.239215 0.245477 0.361407 0.255247 0.253872 0.221729 0.249583 0.248768 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 Cl O O O O N C C C C C C C C C C C C C C C C C C C C C C -0.061032 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -3.2864 9.3826 16.3518 18.8014 21.6872 33.0622 42.5849 54.5419 64.1556 70.1232 76.2574 87.9978 105.9306 123.5631 130.9267 155.7436 175.5790 177.9804 192.7624 200.7223 215.8040 233.9377 244.0799 252.0570 264.2682 295.7331 301.6514 323.1280 332.0855 338.6279 350.2840 395.3115 409.6903 414.4232 416.6999 426.0983 447.4472 455.8334 479.3409 482.7900 513.8943 558.0254 589.5027 595.6037 615.1349 624.6024 631.3525 649.3677 682.8343 709.1773 714.2764 732.5701 739.4255 748.0579 782.1167 793.9728 814.3305 822.5087 831.8765 832.4548 839.2516 854.5031 864.2258 884.4165 889.9016 929.1228 932.5018 955.0509 967.3302 970.0175 970.6061 994.2073 995.9636 1000.5113 1007.3071 1024.1749 1030.6276 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