Gaussian 09 GINC-KIMIK2025 CBGUSER 000058501 EM64L-G09RevD.01 22-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 356.2909999999997 0 1 AuxInfo=1/0/N:22,23,27,17,19,18,20,25,26,28,21,10,12,11,13,15,16,29,24,8,14,6,7,9,4,5,3,2,1/E:(1,2)(4,5,6,7)(8,9)(12,13,14,15)(16,17)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,22.3,23.3,24.3,26.3,27.2,29.1/rA:51O1NN2CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2s4;s4;s4;s2;s2;s6;s7;s6;s7;s8;s9;s9;s10;s11;s12;s13;s14;s17s19;s18s20;s3s14;s15;s16;s25s26;s21;s3s28;s4;s8;s8;s10;s11;s12;s13;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17154.inp" -scrdir="/scratch/" chk=000058501.chk nprocshared=4 mem=7GB #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 000058501 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 3 4 4 4 4 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 24 25 25 26 26 27 28 28 29 5 5 8 9 24 29 5 6 7 30 10 12 11 13 14 31 32 15 16 17 33 18 34 19 35 20 36 21 24 25 37 26 38 22 39 23 40 22 41 23 42 28 43 44 45 46 27 47 27 48 49 29 50 51 1.2361 1.4138 1.4706 1.4475 1.3519 1.3518 1.5576 1.4916 1.5415 1.0972 1.3949 1.3948 1.3705 1.3706 1.5014 1.0889 1.0959 1.3694 1.3694 1.3949 1.0868 1.395 1.0833 1.3948 1.0852 1.3947 1.0851 1.3833 1.3784 1.3948 1.0848 1.3949 1.0829 1.3948 1.086 1.3948 1.086 1.3949 1.0861 1.3949 1.0862 1.3905 1.0843 1.086 1.086 1.0851 1.3948 1.0862 1.3949 1.0862 1.0861 1.3855 1.084 1.0851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 8 24 5 5 5 6 6 7 1 1 2 4 4 10 4 4 11 2 2 2 14 14 31 2 2 15 6 6 17 7 7 18 6 6 19 7 7 20 8 8 21 9 9 25 9 9 26 10 10 22 11 11 23 12 12 22 13 13 23 14 14 28 17 17 19 18 18 20 3 3 14 15 15 27 16 16 27 25 25 26 21 21 29 3 3 28 2 2 2 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 8 9 9 29 6 7 30 7 30 30 2 4 4 10 12 12 11 13 13 14 31 32 31 32 32 15 16 16 17 33 33 18 34 34 19 35 35 20 36 36 21 24 24 25 37 37 26 38 38 22 39 39 23 40 40 22 41 41 23 42 42 28 43 43 19 44 44 20 45 45 14 46 46 27 47 47 27 48 48 26 49 49 29 50 50 28 51 51 122.9065 118.5468 118.5466 116.3723 112.7336 111.597 105.8944 113.851 106.2777 105.7497 123.8201 117.6757 118.4605 119.9997 120.0021 119.9982 118.1958 118.1895 123.6147 111.9754 111.7665 108.693 107.2345 112.4587 104.4941 118.1213 118.0932 123.7855 120.0052 120.7815 119.2133 118.1957 123.7007 118.0917 120.0018 122.3487 117.6441 118.1908 122.1885 119.6203 120.5091 120.5909 118.9 118.1171 123.7972 118.032 118.1046 124.4768 117.3937 119.9928 120.0079 119.9994 119.9921 120.0276 119.9797 120.0012 120.0296 119.9688 120.0027 120.0031 119.9941 119.2349 122.2625 118.502 120.0008 119.9988 120.0004 120.0041 120.0028 119.9931 123.5444 114.668 121.7876 119.994 120.0341 119.9694 119.9976 120.0352 119.9663 120.0012 120.0036 119.9952 117.9112 121.0108 121.078 124.0372 115.1802 120.7826 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 8 8 9 9 5 5 5 9 9 9 5 5 8 8 29 29 24 24 6 6 7 7 30 30 5 5 7 7 30 30 5 5 6 6 30 30 4 4 12 12 4 4 10 10 4 4 13 13 4 4 11 11 2 2 31 31 32 32 2 2 16 16 2 2 15 15 6 6 33 33 7 7 34 34 6 6 35 35 7 7 36 36 8 8 24 24 8 8 21 21 9 9 37 37 9 9 38 38 10 10 39 39 11 11 40 40 12 12 41 41 13 13 42 42 14 14 43 43 15 15 47 47 16 16 48 48 21 21 50 50 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 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 21 21 21 21 25 25 25 25 26 26 26 26 28 28 28 28 5 5 5 5 8 8 8 8 8 8 9 9 9 9 24 24 29 29 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 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 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 28 28 28 28 27 27 27 27 27 27 27 27 29 29 29 29 1 4 1 4 14 31 32 14 31 32 15 16 15 16 14 46 28 51 1 2 1 2 1 2 10 12 10 12 10 12 11 13 11 13 11 13 17 33 17 33 19 35 19 35 18 34 18 34 20 36 20 36 21 24 21 24 21 24 25 37 25 37 26 38 26 38 22 39 22 39 23 40 23 40 22 41 22 41 23 42 23 42 28 43 28 43 3 46 3 46 27 47 27 47 27 48 27 48 19 44 19 44 20 45 20 45 17 44 17 44 18 45 18 45 29 50 29 50 26 49 26 49 25 49 25 49 3 51 3 51 150.0057 -27.5304 -29.9982 152.4657 120.0008 -0.3405 -115.1499 -59.9953 179.6634 64.854 -29.9925 149.9476 150.0038 -30.0561 -0.0157 179.9558 0.0043 179.9717 -93.3577 84.331 36.2398 -146.0716 150.8383 -31.473 -150.0184 30.0045 81.5494 -98.4278 -34.4442 145.5787 -90.0164 89.9989 38.9933 -140.9913 155.2956 -24.689 -179.9772 -0.0313 0.0 179.9458 179.9903 0.8506 0.0131 -179.1265 -179.9838 1.293 -0.0001 -178.7232 179.987 -0.2407 0.0032 179.7755 -45.0042 134.9413 77.9422 -102.1123 -167.7408 12.2046 179.9563 -2.7652 0.0198 177.2983 -179.9458 -1.8141 -0.0093 178.1225 -0.0089 179.9763 -179.9556 0.0297 -0.0032 -179.716 178.7927 -0.9201 -0.0174 -179.8088 179.1622 -0.6293 -0.0031 179.917 -179.7815 0.1386 179.9334 0.2123 -0.013 -179.7341 -179.926 0.1045 0.0204 -179.9492 -0.0168 179.4069 -177.4547 1.9689 -0.0042 179.6397 -178.2696 1.3742 0.0047 179.9518 -179.9806 -0.0334 0.0032 -179.9118 179.7161 -0.1988 0.0085 -179.9387 179.8 -0.1471 0.0 179.915 -179.9201 -0.0051 0.0025 -179.9127 179.7342 -0.1811 0.0042 179.9501 -179.4198 0.5261 0.0065 -179.9394 -179.6376 0.4165 0.0019 -179.9637 179.9171 -0.0485 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 282 306 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 51 51 51 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= 23871 NPrTT= 122940 LenC2= 20507 LenP2D= 63120. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 7.24D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00185 0.00228 0.00352 0.00436 0.00587 0.00892 0.01106 0.01639 0.01700 0.01718 0.02117 0.02121 0.02133 0.02153 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.02158 0.02159 0.02161 0.02163 0.02164 0.02165 0.02181 0.02222 0.02232 0.02245 0.02274 0.02300 0.02309 0.02320 0.02328 0.02335 0.02377 0.02385 0.02439 0.02466 0.02492 0.02674 0.03947 0.05357 0.05548 0.06191 0.06551 0.06685 0.10475 0.13693 0.15027 0.15718 0.15871 0.15900 0.15989 0.15991 0.15998 0.16000 0.16000 0.16000 0.16001 0.16001 0.16004 0.16005 0.16011 0.16020 0.16023 0.16054 0.16094 0.19061 0.21054 0.21905 0.21963 0.21992 0.22002 0.22010 0.22022 0.22040 0.22882 0.22995 0.23274 0.23520 0.23629 0.24294 0.24929 0.25084 0.25394 0.25986 0.26952 0.27553 0.28773 0.31213 0.33081 0.34089 0.34356 0.34519 0.35147 0.35202 0.35207 0.35258 0.35260 0.35264 0.35269 0.35274 0.35275 0.35276 0.35277 0.35341 0.35374 0.35392 0.35436 0.35495 0.35579 0.35591 0.35814 0.35915 0.37615 0.38286 0.41494 0.42192 0.42477 0.42526 0.42615 0.43395 0.43820 0.44246 0.45077 0.45635 0.45944 0.46421 0.46466 0.46491 0.46525 0.46718 0.46813 0.47841 0.48646 0.49311 0.49704 0.50349 0.50771 0.53511 0.53950 0.54539 0.67998 0.87894 RFO step: Lambda=-1.83069026D-07. 1 2 3 0.00159915 0.00000103 0.00000000 0.00000059 0.00000026 0.00000026 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 2.38950 2.66408 2.81135 2.74466 2.58070 2.58144 2.93131 2.91157 2.89885 2.08630 2.68195 2.68015 2.67739 2.67776 2.88684 2.08812 2.08558 2.67875 2.67754 2.66824 2.07404 2.66734 2.06711 2.67090 2.07178 2.67157 2.07478 2.67724 2.67951 2.66586 2.06555 2.66923 2.07097 2.67337 2.07089 2.67396 2.07101 2.67099 2.07101 2.67023 2.07102 2.66733 2.06934 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2.09914 2.08674 2.09844 2.09800 2.16655 2.01645 2.10018 2.10479 2.08350 2.09489 2.09962 2.08586 2.09761 2.08429 2.09957 2.09930 2.07509 2.11213 2.09597 2.14780 2.02271 2.11267 3.08416 -0.01205 -0.02017 -3.11637 1.37129 -0.80382 -2.81842 -1.80699 2.30109 0.28648 -0.86802 2.28124 2.30935 -0.82458 -0.00091 3.13792 -0.00359 -3.14081 -1.63654 1.45966 0.56161 -2.62538 2.59603 -0.59096 -2.62032 0.54896 1.48125 -1.63265 -0.55645 2.61283 -1.23001 1.90968 0.94090 -2.20260 2.99195 -0.15155 -3.11398 0.00935 0.00084 3.12416 3.11482 -0.02775 0.00087 3.14148 3.14003 0.00773 0.00034 -3.13196 3.14151 0.00008 -0.00193 3.13983 0.62630 -2.54618 2.80384 -0.36865 -1.45505 1.65565 -3.12289 0.04591 0.01108 -3.10331 3.11383 -0.05924 -0.02016 3.08996 -0.00165 3.13782 -3.12491 0.01456 0.00155 -3.13895 3.13384 -0.00666 -0.00177 -3.14132 3.14081 0.00126 0.00162 -3.13854 -3.14013 0.00289 3.10640 -0.04034 -0.00506 3.13139 -3.10688 0.03760 0.00522 -3.13349 0.00482 -3.13725 3.11901 -0.02306 0.01340 3.14002 -3.09691 0.02971 0.00075 -3.14129 -3.13872 0.00243 -0.00186 3.13861 3.13864 -0.00407 0.00096 -3.14019 3.14049 -0.00066 0.00028 -3.14019 3.14044 -0.00004 0.00102 3.14102 -3.13539 0.00460 -0.01163 3.13839 3.13044 -0.00272 0.00251 3.13567 -3.12401 0.00915 0.00354 3.14055 -3.13648 0.00053 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000123 0.000017 0.006257 0.001599 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.668521e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 2 2 2 3 3 4 4 4 4 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 24 25 25 26 26 27 28 28 29 5 5 8 9 24 29 5 6 7 30 10 12 11 13 14 31 32 15 16 17 33 18 34 19 35 20 36 21 24 25 37 26 38 22 39 23 40 22 41 23 42 28 43 44 45 46 27 47 27 48 49 29 50 51 1.2645 1.4098 1.4877 1.4524 1.3656 1.366 1.5512 1.5407 1.534 1.104 1.4192 1.4183 1.4168 1.417 1.5276 1.105 1.1036 1.4175 1.4169 1.412 1.0975 1.4115 1.0939 1.4134 1.0963 1.4137 1.0979 1.4167 1.4179 1.4107 1.093 1.4125 1.0959 1.4147 1.0959 1.415 1.0959 1.4134 1.0959 1.413 1.0959 1.4115 1.095 1.0957 1.096 1.0984 1.4146 1.0955 1.413 1.0955 1.0953 1.4148 1.0946 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 5 5 8 24 5 5 5 6 6 7 1 1 2 4 4 10 4 4 11 2 2 2 14 14 31 2 2 15 6 6 17 7 7 18 6 6 19 7 7 20 8 8 21 9 9 25 9 9 26 10 10 22 11 11 23 12 12 22 13 13 23 14 14 28 17 17 19 18 18 20 3 3 14 15 15 27 16 16 27 25 25 26 21 21 29 3 3 28 2 2 2 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 8 9 9 29 6 7 30 7 30 30 2 4 4 10 12 12 11 13 13 14 31 32 31 32 32 15 16 16 17 33 33 18 34 34 19 35 35 20 36 36 21 24 24 25 37 37 26 38 38 22 39 39 23 40 40 22 41 41 23 42 42 28 43 43 19 44 44 20 45 45 14 46 46 27 47 47 27 48 48 26 49 49 29 50 50 28 51 51 122.1358 119.7291 118.1029 117.16 110.1141 111.2264 108.7028 112.8993 107.4799 106.1937 121.6818 121.6747 116.5929 119.0353 122.1136 118.8324 121.8622 119.1648 118.9729 114.3282 110.2902 107.0691 110.0393 108.3143 106.4381 120.3412 120.081 119.5763 120.7621 119.4386 119.791 120.3586 119.7445 119.8949 120.4276 119.6828 119.8896 120.7644 119.5928 119.6428 122.2254 120.1552 117.5964 119.9187 119.6691 120.3936 120.1797 120.2051 119.591 120.0671 119.8541 120.0787 120.4044 119.6901 119.9054 120.3882 119.6424 119.9693 119.9359 119.8995 120.1646 119.153 120.1647 120.6816 119.5225 120.2063 120.2712 119.5637 120.2307 120.2056 124.1382 115.5314 120.3302 120.5947 119.3771 120.0282 120.2986 119.5128 120.183 119.4218 120.2961 120.2803 118.8948 121.0144 120.0907 123.0566 115.8932 121.0497 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 8 8 9 9 5 5 5 9 9 9 5 5 8 8 29 29 24 24 6 6 7 7 30 30 5 5 7 7 30 30 5 5 6 6 30 30 4 4 12 12 4 4 10 10 4 4 13 13 4 4 11 11 2 2 31 31 32 32 2 2 16 16 2 2 15 15 6 6 33 33 7 7 34 34 6 6 35 35 7 7 36 36 8 8 24 24 8 8 21 21 9 9 37 37 9 9 38 38 10 10 39 39 11 11 40 40 12 12 41 41 13 13 42 42 14 14 43 43 15 15 47 47 16 16 48 48 21 21 50 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 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 21 21 21 21 25 25 25 25 26 26 26 26 28 28 28 5 5 5 5 8 8 8 8 8 8 9 9 9 9 24 24 29 29 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 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 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 28 28 28 28 27 27 27 27 27 27 27 27 29 29 29 1 4 1 4 14 31 32 14 31 32 15 16 15 16 14 46 28 51 1 2 1 2 1 2 10 12 10 12 10 12 11 13 11 13 11 13 17 33 17 33 19 35 19 35 18 34 18 34 20 36 20 36 21 24 21 24 21 24 25 37 25 37 26 38 26 38 22 39 22 39 23 40 23 40 22 41 22 41 23 42 23 42 28 43 28 43 3 46 3 46 27 47 27 47 27 48 27 48 19 44 19 44 20 45 20 45 17 44 17 44 18 45 18 45 29 50 29 50 26 49 26 49 25 49 25 49 3 51 3 176.7397 -0.713 -1.153 -178.6057 78.6094 -46.0077 -161.4196 -103.4651 131.9177 16.5058 -49.7579 130.6949 132.265 -47.2822 -0.0548 179.7948 -0.2082 -179.9365 -93.7907 83.6622 32.1389 -150.4083 148.7128 -33.8344 -150.2371 31.3565 84.7855 -93.6209 -31.9852 149.6084 -70.3505 109.5045 54.0202 -126.1248 171.5499 -8.595 -178.4175 0.5369 0.0418 178.9961 178.4643 -1.5823 0.0548 180.0082 179.8802 0.4086 0.0248 -179.4468 180.0245 0.0399 -0.1162 179.8992 35.8932 -145.8965 160.6435 -21.1463 -83.3791 94.8311 -178.9178 2.6419 0.6317 -177.8086 178.4067 -3.3906 -1.144 177.0587 -0.0914 179.7859 -179.0421 0.8352 0.0861 -179.8506 179.5569 -0.3798 -0.1024 -179.983 179.9444 0.0638 0.0967 -179.8246 -179.9188 0.1599 177.9632 -2.3305 -0.2906 179.4157 -177.9882 2.1691 0.3034 -179.5393 0.2691 -179.753 178.6979 -1.3241 0.7587 179.9052 -177.4551 1.6914 0.0439 -179.981 -179.8332 0.1419 -0.1061 179.8366 179.8306 -0.2268 0.0524 -179.9227 179.9326 -0.0425 0.0151 -179.9275 179.9362 -0.0064 0.0543 179.9658 -179.6505 0.261 -0.6576 179.821 179.3646 -0.1568 0.1428 179.6642 -178.9979 0.5235 0.2089 179.9235 -179.7035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 356.2909999999997 AuxInfo=1/0/N:22,23,27,17,19,18,20,25,26,28,21,10,12,11,13,15,16,29,24,8,14,6,7,9,4,5,3,2,1/E:(1,2)(4,5,6,7)(8,9)(12,13,14,15)(16,17)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,22.3,23.3,24.3,26.3,27.2,29.1/rA:51O1NN2CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2s4;s4;s4;s2;s2;s6;s7;s6;s7;s8;s9;s9;s10;s11;s12;s13;s14;s17s19;s18s20;s3s14;s15;s16;s25s26;s21;s3s28;s4;s8;s8;s10;s11;s12;s13;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2124429 0.1247590 0.1095354 -9.94460 -9.93695 -9.93657 -9.92833 -9.92588 -9.92070 -9.92016 -9.91947 -9.91101 -9.90895 -9.90770 -9.90704 -9.90666 -9.90365 -9.90264 -9.90250 -9.90228 -9.90189 -9.90129 -9.89949 -9.89929 -9.89877 -9.89848 -9.89398 -0.97115 -0.88489 -0.87526 -0.80402 -0.78844 -0.78784 -0.75797 -0.73456 -0.72264 -0.68829 -0.68789 -0.68613 -0.68448 -0.67915 -0.65272 -0.63204 -0.58770 -0.57658 -0.57137 -0.56109 -0.55463 -0.54962 -0.54502 -0.52839 -0.50897 -0.48978 -0.47898 -0.47604 -0.46774 -0.45517 -0.44627 -0.43372 -0.42628 -0.41952 -0.41334 -0.40983 -0.40453 -0.40343 -0.40012 -0.39576 -0.38860 -0.38388 -0.38096 -0.37861 -0.37575 -0.37200 -0.36573 -0.35542 -0.34895 -0.34565 -0.33491 -0.33120 -0.32852 -0.32431 -0.31445 -0.31341 -0.31189 -0.30798 -0.30127 -0.29272 -0.27116 -0.26040 -0.24933 -0.23677 -0.23359 -0.23143 -0.22940 -0.21954 -0.20974 -0.20340 -0.19315 -0.06971 -0.06011 -0.05034 -0.04496 -0.04140 -0.03405 -0.03208 -0.02678 -0.01104 0.04989 0.06747 0.07458 0.09004 0.09179 0.09636 0.09843 0.10050 0.10586 0.11163 0.11657 0.12709 0.12920 0.13177 0.13359 0.13656 0.13809 0.14040 0.14181 0.14247 0.14412 0.14817 0.15267 0.16037 0.16842 0.17157 0.17592 0.18305 0.18651 0.19536 0.20209 0.20463 0.21152 0.21779 0.21904 0.22305 0.23269 0.23369 0.23730 0.24244 0.25010 0.25444 0.26227 0.26812 0.26980 0.26985 0.27511 0.27872 0.28661 0.28784 0.29241 0.29669 0.29980 0.30211 0.30949 0.31503 0.31791 0.31960 0.32523 0.33332 0.33586 0.33940 0.34272 0.34772 0.35164 0.35363 0.35624 0.36221 0.36397 0.36482 0.36843 0.37110 0.37499 0.37857 0.38079 0.38319 0.38902 0.39224 0.39313 0.39500 0.39977 0.40208 0.40805 0.40919 0.41349 0.41894 0.42097 0.42704 0.43157 0.43241 0.43372 0.43669 0.43883 0.45111 0.45656 0.46398 0.47495 0.48514 0.49035 0.49694 0.50124 0.51264 0.52187 0.52624 0.53391 0.53721 0.53937 0.55043 0.55902 0.56426 0.57114 0.58452 0.58852 0.60504 0.61005 0.61542 0.61940 0.62708 0.63099 0.63682 0.64117 0.64786 0.65280 0.65503 0.66063 0.66349 0.66938 0.67224 0.68093 0.68512 0.69137 0.70180 0.72375 0.73071 0.73569 0.73850 0.74884 0.75677 0.78769 0.80516 0.82536 0.85486 0.86093 0.88353 0.89511 0.89999 0.90578 0.91535 0.91987 0.92101 0.92478 0.93364 0.93627 0.94238 0.96246 0.97697 0.98149 0.98633 0.99968 1.00236 1.00647 1.02757 1.03754 1.05092 1.05462 1.05994 1.07429 1.09026 1.11691 1.12133 1.12393 1.14714 1.15731 1.16864 1.19037 1.20469 1.21597 1.21941 1.22924 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0.05557 0.03831 0.05466 -0.00714 -0.03888 -0.00504 0.01089 -0.01079 0.03013 0.03115 0.04833 -0.00726 0.09738 -0.02617 -0.05320 -0.01327 -0.01807 -0.01141 -0.02449 0.02434 -0.00159 -0.01881 -0.01847 0.02714 -0.04806 0.03963 -0.00239 -0.04268 -0.03918 0.00089 0.04829 0.01599 0.01232 0.02352 0.01680 0.02531 0.04981 0.04939 -0.03940 -0.01926 0.01885 -0.02700 0.03393 0.14193 -0.04220 0.01933 0.02050 -0.05239 0.01385 0.03830 -0.04344 -0.00339 0.02813 -0.03745 0.07228 0.00165 -0.06234 -0.04106 -0.03008 0.10017 -0.03835 0.00921 -0.03500 -0.05723 0.14456 -0.20382 0.00072 -0.04079 0.19903 -0.01100 0.65115 -0.25084 -0.35459 0.14144 -0.57728 -0.10425 -0.36236 -0.02716 0.31088 -0.23542 0.43987 -0.11744 0.02915 0.35428 -0.37712 0.29605 0.30731 -0.24433 -0.16016 0.00508 -0.11344 0.44434 0.24354 -0.13965 0.04467 -0.12342 -0.06589 0.00450 0.01133 -0.01114 0.01916 -0.00064 0.01540 0.00075 -0.00135 -0.00293 0.00025 0.00057 -0.00108 0.00390 -0.00964 0.00157 -0.00093 0.00023 0.00376 -0.00325 0.00081 -0.00200 0.00112 -0.00521 0.00103 -0.00027 -0.00038 -0.00015 0.01680 0.00047 0.00052 -0.00005 0.00010 0.00197 -0.00014 0.00139 0.00009 0.00181 0.00260 -0.00035 0.00047 -0.00007 0.00180 -0.00003 0.00033 0.00004 -0.00003 0.00004 0.00000 -0.00005 -0.00039 0.00001 -0.00010 0.00003 -0.00003 0.00003 -0.00009 -0.00014 0.00008 0.00013 -0.00196 -0.00895 -0.00148 -0.00016 0.00135 0.00247 -0.00010 0.00142 0.00149 -0.00205 0.00130 -0.00279 0.00064 0.00147 -0.01041 -0.00474 0.01435 0.00354 -0.00343 0.00194 0.00282 -0.00237 0.00124 0.00115 0.00356 -0.03324 0.00197 0.02686 0.00932 -0.02135 -0.00257 0.04819 0.02275 0.01221 -0.00497 0.00211 -0.00276 -0.03256 -0.03284 0.04852 -0.06775 0.01326 0.02049 -0.00561 -0.00968 -0.01890 0.04826 -0.01002 0.03090 -0.06042 0.04056 0.05007 -0.08643 0.01399 -0.01573 -0.00488 0.00620 0.00428 0.00654 0.00164 -0.00002 -0.00816 -0.00197 -0.00004 -0.00050 -0.00304 0.00176 0.00614 -0.12172 -0.09054 0.03207 -0.00194 -0.00750 0.01179 -0.00122 0.00274 0.00197 0.00334 0.00999 0.04191 -0.22481 -0.14863 -0.02763 -0.14201 0.00200 -0.13741 -0.04109 -0.11211 -0.12578 -0.24307 -0.34663 0.00150 -0.28648 0.35024 -0.19150 -0.50192 0.13845 0.10927 0.24506 0.08877 -0.14775 0.16846 0.05676 0.30116 0.12744 -0.25317 -0.03521 0.11846 -0.00919 -0.25138 0.07316 0.51417 0.39856 -0.07991 -0.43602 0.55491 -0.02300 0.55840 -0.22597 0.11990 -0.11622 0.00841 0.52434 0.14727 0.86538 0.02662 0.06148 -0.50228 -0.05429 -0.63036 -0.29320 0.06953 -0.50646 -0.33716 -0.13122 -0.25501 -0.00691 -0.11451 0.33242 -0.20827 -0.96825 0.20009 -0.46608 0.41788 -0.10385 0.03474 0.28727 0.25722 -0.08396 0.26618 -0.38462 0.06903 -0.82731 -0.17907 0.21140 1.42432 0.17103 -0.23282 0.72336 0.56489 0.15287 0.10589 -0.19481 0.03160 -0.29738 -0.03077 0.33524 -0.29127 0.60874 -0.30887 -0.60862 -0.53892 0.31090 0.08366 -0.31821 -0.25187 0.15230 -0.10902 0.53352 0.07888 0.68134 -0.20411 -0.43259 -0.18350 -0.40498 -0.63842 0.04745 0.40835 0.77953 0.81486 1.99722 -0.82389 -0.69680 -0.37019 0.41035 -0.61478 -0.57967 0.43371 0.10887 -0.07598 -0.03412 0.27984 -0.38013 0.37874 -0.55269 -1.46650 -0.73339 0.34512 0.87994 0.39074 0.37765 0.30196 0.24049 0.38966 0.54567 0.62219 -0.31504 -0.29762 -0.07251 0.15210 -0.52965 -0.96008 0.20796 -0.48425 0.42833 0.31816 -0.14617 -0.28760 0.27347 0.15988 -0.19569 0.20024 -0.18807 -0.25786 0.24383 -0.35630 0.13756 -0.48775 0.28341 -0.31133 0.12935 0.30660 -0.29354 0.30536 0.00106 0.36050 -0.49994 0.22105 -1.47435 0.70403 0.68757 -0.45865 1.56775 0.21226 1.04815 0.34997 -1.31836 0.95229 -1.56275 0.42585 -0.04202 -1.41462 1.12732 -0.86203 -0.83411 1.02493 0.54759 -0.17581 0.02616 -1.43534 -0.88885 0.38332 -0.10807 0.77749 0.33501 0.13545 -0.04544 0.05676 -0.10555 -0.00204 -0.08895 -0.00351 0.00765 0.02328 -0.00332 -0.00215 0.00480 -0.01636 0.05314 -0.01661 0.01012 -0.01162 -0.05088 0.04468 -0.00781 0.02778 -0.01231 -0.02349 0.00422 -0.00007 -0.01608 -0.00661 -0.11946 -0.00441 0.00543 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 -0.9419 -0.8818 -1.4187 1.9177 -170.3628 -166.9600 -156.9320 12.1124 3.1955 -12.9439 -5.6112 -2.2084 7.8196 12.1124 3.1955 -12.9439 -59.9095 24.3791 -29.5319 -47.1506 67.9742 48.6474 9.7149 -11.8404 3.2433 4.6589 -8691.5755 -4013.9733 -2447.4315 165.9233 145.9518 299.9296 -88.2162 -164.1847 -73.5832 -2019.9977 -1708.3614 -1104.5081 -81.8412 114.3102 -17.8034 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356.2909999999997 AuxInfo=1/0/N:22,23,27,17,19,18,20,25,26,28,21,10,12,11,13,15,16,29,24,8,14,6,7,9,4,5,3,2,1/E:(1,2)(4,5,6,7)(8,9)(12,13,14,15)(16,17)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,22.3,23.3,24.3,26.3,27.2,29.1/rA:51O1NN2CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2s4;s4;s4;s2;s2;s6;s7;s6;s7;s8;s9;s9;s10;s11;s12;s13;s14;s17s19;s18s20;s3s14;s15;s16;s25s26;s21;s3s28;s4;s8;s8;s10;s11;s12;s13;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1785612 0.1319674 0.1174301 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= 318 318 319 320 321 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 23871 NPrTT= 122940 LenC2= 20525 LenP2D= 62995. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 8.18D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 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= 320 320 320 320 320 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1186.60270481652 -1186.58506770369 0.017637112830 -1186.86049468782 -0.275426984130 -1186.96961549959 -0.109120811763 -1187.05297661611 -0.083361116525 -1187.05738861803 -0.004412001922 -1187.05832324873 -0.000934630700 -1187.05855628088 -0.000233032150 -1187.05856648183 -0.000010200948 -1187.05850670439 0.000059777446 -1187.05852837009 -0.000021665700 -1187.05852158621 0.000006783872 -1187.05852950715 -0.000007920939 -1187.05852973580 -0.000000228647 -1187.05852974071 -0.000000004907 -1187.05852974090 -0.000000000199 -1187.05852974102 -0.000000000118 -1187.05852974103 -0.000000000011 -1187.05852974 18 1.182921137425e+03 -7.959340348004e+03 2.989751814483e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 357328 IEndB= 357328 NGot= 939524096 MDV= 939295299 LenX= 939295299 LenY= 939183302 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. -3.70562799e-01 -3.46908321e-01 -5.58172159e-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 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002105186 0.034964199 0.020242590 -0.011895908 0.008913771 -0.006917114 0.008969139 -0.007601720 -0.000669084 0.018931916 0.004931861 -0.017554965 -0.009440062 -0.031942722 -0.011800365 0.004122997 0.008327020 0.004507300 0.039448382 -0.042061762 0.031030508 -0.003215828 0.003948860 -0.001721550 -0.045529430 -0.041620876 -0.003311121 -0.002074730 -0.006298336 -0.008233515 -0.027657761 0.013424962 0.011053680 -0.003313365 0.000051446 0.014268463 0.001248461 0.013930060 -0.023177034 -0.012691706 0.004244539 0.020854185 0.005293595 0.036646360 -0.012304043 0.030478808 -0.005267255 0.017357977 -0.003402066 -0.007719033 -0.007041595 -0.010968803 0.003369184 0.006133489 -0.002040922 -0.001723274 0.009345448 0.002989460 0.007273977 -0.013722738 -0.008608357 0.012408392 -0.015823261 -0.006205426 -0.010730533 0.007274290 -0.008625332 0.008748054 -0.005497487 0.017703849 -0.015826423 0.002421167 -0.001860215 0.009535587 -0.003371574 0.010910378 -0.001835279 0.004504247 0.012751150 0.008489908 0.004639728 -0.006957193 0.008207725 -0.008098781 0.018708341 -0.010417366 -0.009749185 0.003140580 -0.002308874 -0.007357838 -0.012558616 0.001172571 0.001765548 0.005316005 -0.004363200 0.003871040 0.001418570 0.002024450 -0.006639962 0.003041127 -0.006184186 0.004909029 0.004174052 0.007573800 -0.000352416 0.006740928 -0.003442687 -0.002290835 -0.006447858 -0.002201451 0.000175709 -0.003708159 -0.006911787 -0.000470416 -0.002155901 -0.005215021 -0.003643239 -0.005779896 0.001854047 0.003051119 -0.000620057 0.000002624 0.006619465 0.000762352 0.003240184 -0.006101039 -0.005925912 0.005102430 0.003412303 -0.002898647 -0.005448856 0.002957595 -0.004335783 0.004379108 -0.002882085 0.000011652 -0.003209234 0.008540931 -0.000692657 0.005932451 -0.001772119 0.005239674 -0.002382326 0.002699431 0.004984040 0.003972418 0.001439821 0.000162930 0.002797341 -0.006358259 0.005167390 -0.000755127 -0.006213445 0.045529430 0.012095775 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1187.09348560520 -1187.09349018762 -0.000004582420 -1187.09349184820 -0.000001660579 -1187.09346758333 0.000024264865 -1187.09347970900 -0.000012125664 -1187.09346789473 0.000011814270 -1187.09348150875 -0.000013614024 -1187.09348207175 -0.000000563005 -1187.09348207429 -0.000000002533 -1187.09348207458 -0.000000000292 -1187.09348207468 -0.000000000096 -1187.09348207 11 1.180945708516e+03 -7.902741534900e+03 2.962739700735e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 357328 IEndB= 357328 NGot= 939524096 MDV= 939295299 LenX= 939295299 LenY= 939183302 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.738285 -14.049969 -14.010320 -10.006662 -9.959801 -9.956923 -9.947202 -9.946339 -9.940099 -9.933786 -9.929021 -9.926776 -9.925103 -9.917487 -9.916232 -9.913746 -9.912894 -9.912218 -9.912188 -9.911432 -9.910398 -9.910185 -9.910074 -9.906843 -9.900075 -9.899749 -9.899177 -9.897667 -9.894590 -0.955764 -0.877548 -0.870241 -0.789235 -0.780719 -0.769772 -0.751694 -0.726057 -0.717404 -0.685650 -0.684275 -0.678566 -0.672392 -0.666050 -0.652381 -0.628635 -0.584588 -0.577772 -0.568356 -0.554934 -0.551654 -0.542089 -0.535941 -0.523119 -0.502918 -0.482937 -0.474409 -0.468582 -0.457655 -0.448410 -0.444626 -0.440054 -0.427797 -0.416538 -0.413421 -0.409422 -0.399840 -0.397598 -0.394829 -0.391624 -0.383247 -0.380977 -0.377816 -0.371343 -0.366833 -0.366685 -0.364919 -0.357715 -0.347152 -0.338465 -0.332812 -0.328969 -0.325736 -0.322426 -0.315129 -0.313291 -0.307408 -0.302439 -0.295323 -0.288743 -0.269308 -0.254502 -0.248055 -0.235824 -0.231118 -0.229508 -0.220415 -0.215138 -0.210817 -0.204423 -0.200638 -0.074968 -0.065164 -0.056480 -0.047105 -0.045194 -0.042935 -0.030475 -0.026659 -0.019093 0.055287 0.069160 0.075359 0.083233 0.085649 0.088617 0.093199 0.095408 0.098513 0.105048 0.114981 0.117758 0.123717 0.126926 0.128600 0.130710 0.134531 0.135370 0.136798 0.138635 0.141167 0.143770 0.146363 0.153616 0.157116 0.162969 0.176533 0.176884 0.181808 0.185135 0.196543 0.199739 0.206935 0.207200 0.210437 0.216685 0.223460 0.227052 0.228541 0.236692 0.242492 0.252209 0.252969 0.258772 0.262284 0.269410 0.271309 0.274678 0.278329 0.280493 0.284067 0.285566 0.295931 0.299289 0.305434 0.306809 0.309812 0.321685 0.323979 0.329174 0.337014 0.338187 0.340537 0.341394 0.342959 0.347702 0.351888 0.355190 0.357622 0.360334 0.361975 0.365357 0.369341 0.371840 0.375078 0.380894 0.383383 0.386870 0.391990 0.396124 0.397364 0.398223 0.399405 0.402012 0.408870 0.411585 0.415971 0.418664 0.422430 0.429710 0.433603 0.437453 0.439466 0.441321 0.452136 0.455917 0.460050 0.465685 0.469855 0.477541 0.482657 0.489387 0.494203 0.499412 0.507524 0.512426 0.522837 0.535905 0.543774 0.551159 0.553715 0.557577 0.570654 0.588669 0.596175 0.601927 0.603701 0.613020 0.615603 0.619539 0.625187 0.628509 0.630154 0.632812 0.645728 0.649113 0.653066 0.656131 0.666592 0.671242 0.686219 0.690532 0.692405 0.702978 0.709779 0.717859 0.731061 0.742423 0.750245 0.759176 0.815753 0.837533 0.847991 0.867052 0.878106 0.888679 0.898182 0.904377 0.908319 0.915116 0.922892 0.926668 0.938708 0.948323 0.953723 0.958538 0.961510 0.974726 0.986370 1.004221 1.004516 1.011803 1.023159 1.030095 1.039581 1.068137 1.072163 1.086359 1.096643 1.112008 1.120885 1.124143 1.143970 1.172078 1.183734 1.192017 1.202597 1.217003 1.227394 1.260850 1.268150 1.287093 1.311069 1.323934 1.337708 1.365708 1.376802 1.413940 1.424082 1.469629 1.493286 1.514190 1.532222 1.544513 1.558400 1.766111 22.281572 22.319621 22.334579 22.392509 22.491138 22.512914 22.539475 22.552112 22.555390 22.558483 22.568081 22.575844 22.587209 22.611366 22.627944 22.645340 22.665794 22.671465 22.674103 22.690309 22.700279 22.715735 22.757288 22.766750 22.774478 22.798625 31.507906 31.552093 41.591504 29.116509 22.045677 22.046606 15.956257 15.956365 15.956470 15.954461 15.955812 15.954432 15.954418 15.954991 15.954009 15.955095 15.954495 15.955864 15.955632 15.956131 15.954463 15.954753 15.955678 15.955262 15.954920 15.956130 15.954251 15.954767 15.955555 15.956260 15.955694 15.954244 2.418666 1.874739 2.005426 1.473049 1.522562 1.492261 1.724082 1.511545 1.637389 1.604712 1.676764 1.605538 1.629467 1.615008 1.682912 1.622342 1.531007 1.589780 1.576808 1.456929 1.467506 1.486318 1.480008 1.477604 1.378765 1.109328 1.208424 1.062692 1.149734 1.379532 1.328438 1.344619 1.355182 1.353887 1.353798 1.286116 1.324230 1.386831 1.350439 1.316437 1.246219 1.237107 1.219138 1.314351 1.428698 1.375547 1.325649 1.210579 1.549008 1.562751 1.288370 1.320684 1.203396 1.328103 1.259498 1.364316 1.250651 1.378996 1.411338 1.433830 1.302795 1.480577 1.233574 1.191673 1.138223 1.237229 1.261761 1.784521 1.258579 2.017406 1.962212 1.588193 1.472601 1.626455 1.410861 1.414292 1.403940 1.498142 1.468823 1.886832 1.658797 1.380078 1.396511 1.496040 1.471018 1.395019 1.360385 1.449646 1.487752 1.514544 1.255315 1.379198 1.187739 1.211185 1.317874 1.197885 1.285116 1.286019 1.248192 1.156235 1.202001 1.342502 1.273163 1.309434 1.458655 1.596656 1.484093 1.385588 1.485090 1.350978 1.491930 1.491867 1.300375 1.621506 1.152207 1.029840 1.293003 1.168379 1.375366 1.042600 1.241678 1.390830 1.215010 1.366450 1.272895 1.440383 1.329348 1.367501 1.425236 1.395930 1.573030 1.513049 1.516054 1.483091 1.664420 1.444688 2.037506 1.680559 1.604506 1.758102 1.538570 1.492927 1.784728 1.881408 1.576999 1.593298 1.768774 1.775287 1.943872 1.598826 1.783738 1.754588 1.907692 1.713487 1.809876 1.740230 1.718746 1.845784 1.806538 2.040005 1.646927 1.558387 2.036185 1.699766 1.960921 1.872662 1.819903 1.891320 1.929051 2.144087 1.909070 1.949714 2.161284 2.033895 2.077721 1.953360 2.035302 1.874534 1.921723 2.036805 2.104581 2.018520 1.912417 2.282740 2.069404 2.379523 2.131168 2.115738 2.108251 2.318471 2.060058 2.107159 2.075724 2.658027 2.396176 1.874908 2.014565 2.686671 2.580530 2.638051 2.597934 2.488286 2.837919 2.311748 2.316468 2.046272 2.001385 2.177736 2.046085 2.001744 2.141590 2.114933 2.082939 2.353184 2.581285 2.639358 2.712300 2.404976 2.387069 2.369936 2.536964 2.563983 2.534535 2.645689 2.756834 2.740428 2.821544 2.777754 2.739192 2.840939 2.881205 2.902739 2.832856 2.818873 2.902026 2.864771 2.868620 2.855309 2.968762 2.913043 2.909851 2.980044 2.979444 3.024961 3.064911 3.023825 2.996672 3.026264 2.767863 2.670432 2.716250 2.707352 2.647150 2.704925 2.682943 2.622769 2.736837 2.717508 2.704100 2.754159 2.746644 2.829046 2.888815 3.109903 2.865368 2.826467 2.945572 2.952743 2.895776 3.062991 3.364819 3.009258 3.104252 3.076245 4.050602 5.254273 57.408594 57.407342 57.405727 57.405266 57.409102 57.402537 57.406916 57.406811 57.405732 57.406725 57.405413 57.400941 57.403981 57.402859 57.393296 57.395366 57.392867 57.396619 57.396647 57.399416 57.398879 57.385391 57.391083 57.383573 57.386202 57.385976 80.069373 80.070781 105.842025 1.180945708516D+03 PT31864.800S 2017-05-22T16:34:15.000+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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13246 0.85917 0.97130 0.85502 1.26581 1.06872 1.06420 0.38198 0.25780 0.31832 1.15916 0.83098 0.81109 0.76141 0.95824 0.94760 1.18192 0.06216 0.08797 0.44521 1.15977 0.83031 0.89424 0.73082 1.03887 0.96333 0.92298 0.25225 0.26733 -0.07454 1.17420 0.81373 0.71297 0.75854 0.88424 0.89166 0.90117 0.12205 0.07886 0.15069 1.17451 0.81384 0.78587 0.30962 0.85755 0.82633 0.80003 0.12926 0.11193 0.12930 1.17433 0.81379 0.75507 0.37799 0.80105 0.88621 0.93034 0.13623 -0.06545 -0.27424 1.17434 0.81375 0.75657 0.35756 0.88464 0.83053 0.90185 -0.13709 0.01729 -0.14033 1.17419 0.81408 0.72662 0.72804 0.96269 0.79471 0.93005 0.22129 0.10469 0.16019 1.17433 0.81396 0.76947 0.24107 0.85497 0.90950 0.84931 -0.09950 -0.14472 0.09126 1.17433 0.81398 0.75045 0.53898 0.80197 0.89574 0.94277 0.20095 0.08785 0.22764 1.17431 0.81392 0.75381 0.53605 0.89301 0.84229 0.91587 0.07062 0.14967 0.21954 1.17432 0.81396 0.75107 0.54429 0.80079 0.91460 0.93091 0.18506 0.16687 0.10798 1.17430 0.81397 0.75037 0.52284 0.90308 0.84932 0.90418 0.21874 0.18262 0.13900 1.17430 0.81390 0.75990 0.32310 0.87606 0.85496 0.90263 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22.66579 22.67146 22.67410 22.69031 22.70028 22.71573 22.75729 22.76675 22.77448 22.79863 31.50791 31.55209 41.59150 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 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13251 0.85915 0.97173 0.87003 1.26277 1.04582 1.07191 0.40310 0.24433 0.36493 1.15920 0.83099 0.81272 0.76569 0.97342 0.98368 1.11772 0.11447 0.13849 0.37078 1.15981 0.83029 0.89421 0.74673 0.84467 1.08586 0.97746 0.22678 0.23179 0.00176 1.17422 0.81374 0.70912 0.79178 0.88252 0.88470 0.89686 0.12129 0.10541 0.12545 1.17456 0.81386 0.78608 0.30346 0.83941 0.84889 0.77834 0.11143 0.06692 0.14100 1.17442 0.81388 0.75340 0.40757 0.78858 0.88217 0.90137 0.14440 -0.09431 -0.24284 1.17440 0.81385 0.75210 0.41224 0.85201 0.81462 0.90975 -0.05819 0.03894 -0.21586 1.17426 0.81405 0.72437 0.75177 0.95673 0.80906 0.89185 0.21642 0.12950 0.10866 1.17439 0.81403 0.76229 0.32934 0.80964 0.90479 0.85096 0.04859 -0.14622 -0.03038 1.17439 0.81402 0.75105 0.55759 0.79287 0.89380 0.92676 0.21367 0.08825 0.20609 1.17439 0.81397 0.75478 0.55528 0.85463 0.80638 0.94940 0.07983 0.14574 0.20281 1.17437 0.81400 0.75088 0.57014 0.79068 0.92226 0.90505 0.19154 0.19203 0.07685 1.17439 0.81401 0.75139 0.55556 0.87372 0.82366 0.91458 0.20604 0.23268 0.10695 1.17440 0.81396 0.75813 0.37677 0.79118 0.90505 0.88881 0.14530 -0.18564 -0.13508 1.17438 0.81403 0.75586 0.53179 0.84786 0.90004 0.86647 0.14364 0.08084 0.22558 1.17436 0.81406 0.75077 0.54428 0.85096 0.92676 0.84414 0.14435 0.21038 0.13363 1.17442 0.81413 0.75527 0.52928 0.78334 0.91352 0.90661 0.20229 0.15930 -0.01015 1.17441 0.81412 0.75464 0.52732 0.87198 0.81681 0.91635 0.17261 0.20627 -0.01328 1.17441 0.81411 0.75444 0.53674 0.78209 0.89289 0.92901 0.20318 -0.00845 0.16179 1.17441 0.81414 0.75430 0.52541 0.85829 0.81114 0.93617 0.05962 0.14503 0.15330 1.17440 0.81400 0.75679 0.54906 0.76790 0.92087 0.91833 0.19188 0.18670 0.02678 1.17442 0.81416 0.75482 0.54256 0.78943 0.90330 0.90989 0.22599 0.08530 0.04535 1.17442 0.81416 0.75497 0.53718 0.86766 0.81621 0.91786 0.14207 0.19862 0.02165 1.17440 0.81408 0.75960 0.55313 0.79853 0.92437 0.86753 0.22550 0.20690 0.16922 1.17442 0.81412 0.75540 0.53517 0.83212 0.92865 0.84378 0.11233 0.15813 0.07239 1.17441 0.81413 0.75529 0.52678 0.83853 0.90571 0.86022 0.16054 -0.00495 0.18547 1.17441 0.81417 0.75505 0.53832 0.84642 0.90544 0.85226 0.18507 0.03934 0.13577 1.17440 0.81412 0.75692 0.51764 0.78734 0.91065 0.91291 0.22740 0.07868 0.00926 1.17444 0.81419 0.76875 0.50721 0.77178 0.86297 0.94304 0.20163 0.14341 0.15156 0.51463 0.25035 0.51173 0.22520 0.51059 0.23243 0.51549 0.24669 0.51593 0.23848 0.51350 0.21854 0.51639 0.25588 0.51267 0.21451 0.51552 0.24743 0.51584 0.25627 0.51627 0.26095 0.51591 0.25589 0.51645 0.26002 0.51346 0.21975 0.51575 0.25428 0.51620 0.25811 0.51611 0.23306 0.51549 0.25479 0.51575 0.25570 0.51548 0.25270 0.51314 0.25213 0.51584 0.23838 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 O N N C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.226272 -0.267139 0.000640 -0.505096 0.136067 0.471360 0.506131 -0.576665 0.482572 -0.418481 -0.337203 -0.387807 -0.452974 0.467127 -0.340483 -0.393697 -0.227986 -0.241232 -0.240221 -0.231801 -0.306697 -0.245208 -0.244806 -0.493246 -0.226501 -0.216130 -0.246255 -0.189322 -0.338989 0.235018 0.263070 0.256981 0.237822 0.245589 0.267960 0.227726 0.272828 0.237046 0.227884 0.222780 0.228193 0.223528 0.266787 0.229973 0.225684 0.250836 0.229718 0.228553 0.231818 0.234730 0.245786 0.00000 9.19994998e-01 -2.40871793e-01 3.26039814e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3384 -0.6122 0.8287 2.5553 -159.6320 -168.4477 -158.4995 9.1204 2.1926 -13.7023 2.5610 -6.2546 3.6936 9.1204 2.1926 -13.7023 31.9367 9.4982 27.4594 -8.6998 46.4744 38.9577 21.8930 29.4813 44.9168 8.6025 -7014.6096 -3431.0200 -4417.7130 -433.1542 -215.2720 -109.5159 -275.5331 -340.1224 -366.9034 -1542.1805 -1650.3727 -1481.2586 -123.0082 -14.3794 -42.5462 0 -1187.0934821 9.341E-9 3.273E-5 1.9040749,-4.6501707,2.7460958,6.7807762,1.6301792,-10.1872953 C01 [X(C26H22N2O1)] 0.919995 -0.2408718 0.3260398 @ 0.000055605 -0.000022684 0.000046974 0.000112562 0.000141228 0.000125731 -0.000009716 -0.000001813 -0.000005531 0.000045113 0.000002860 0.000015935 -0.000003331 -0.000024898 -0.000135453 -0.000024055 -0.000048628 -0.000014930 0.000053230 0.000024423 0.000038019 -0.000064632 0.000013440 0.000067881 -0.000074913 -0.000116001 -0.000054150 0.000022677 0.000034703 -0.000000149 -0.000079274 0.000009891 -0.000005392 -0.000019163 0.000008825 0.000030089 -0.000025518 -0.000001158 -0.000017835 0.000027326 -0.000089895 -0.000031857 -0.000004447 0.000041984 0.000004603 0.000002897 0.000015257 -0.000032887 -0.000010520 -0.000000925 0.000025732 0.000008429 -0.000011809 0.000001545 0.000007073 0.000023824 -0.000000563 -0.000008173 0.000004421 -0.000004541 0.000036012 0.000080607 -0.000050719 -0.000002416 -0.000016338 -0.000007570 0.000006752 0.000013749 -0.000010691 0.000002334 -0.000018579 0.000013659 -0.000000938 -0.000022127 0.000009097 -0.000001404 -0.000011333 -0.000007312 0.000023727 0.000028470 0.000008972 0.000003846 -0.000014417 0.000010776 -0.000035228 0.000003838 0.000000913 -0.000033854 -0.000001873 -0.000003714 -0.000025192 -0.000032043 -0.000001828 0.000008462 0.000022091 -0.000040353 -0.000002258 0.000001447 -0.000001618 0.000017392 0.000005420 -0.000005643 -0.000004926 -0.000005487 0.000003453 0.000016173 0.000005142 0.000000602 0.000003317 0.000003399 -0.000010654 -0.000013767 -0.000021350 0.000017726 -0.000003537 -0.000001561 -0.000003667 0.000000277 0.000006496 0.000005740 -0.000000230 0.000001875 0.000005384 0.000002745 -0.000000531 -0.000004061 -0.000006240 -0.000010236 0.000029932 -0.000007104 0.000000331 0.000003478 -0.000007249 0.000000887 -0.000002824 -0.000002294 -0.000003252 0.000001271 -0.000000136 0.000007502 -0.000006715 0.000002186 -0.000012993 -0.000001572 0.000003548 -0.000003662 -0.000001451 -0.000002658 0.000000478 -0.000002557 0.000011490 -0.000008997 -0.000001276 356.2909999999997 AuxInfo=1/0/N:22,23,27,17,19,18,20,25,26,28,21,10,12,11,13,15,16,29,24,8,14,6,7,9,4,5,3,2,1/E:(1,2)(4,5,6,7)(8,9)(12,13,14,15)(16,17)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,22.3,23.3,24.3,26.3,27.2,29.1/rA:51O1NN2CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2s4;s4;s4;s2;s2;s6;s7;s6;s7;s8;s9;s9;s10;s11;s12;s13;s14;s17s19;s18s20;s3s14;s15;s16;s25s26;s21;s3s28;s4;s8;s8;s10;s11;s12;s13;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000058501 EM64L-G09RevD.01 22-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C26H22N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 356.2909999999997 0 1 AuxInfo=1/0/N:22,23,27,17,19,18,20,25,26,28,21,10,12,11,13,15,16,29,24,8,14,6,7,9,4,5,3,2,1/E:(1,2)(4,5,6,7)(8,9)(12,13,14,15)(16,17)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,22.3,23.3,24.3,26.3,27.2,29.1/rA:51O1NN2CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2s4;s4;s4;s2;s2;s6;s7;s6;s7;s8;s9;s9;s10;s11;s12;s13;s14;s17s19;s18s20;s3s14;s15;s16;s25s26;s21;s3s28;s4;s8;s8;s10;s11;s12;s13;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11919.inp" -scrdir="/scratch/" chk=000058501-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 000058501 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000201 0.000056 0.098254 0.024258 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.040737e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2571.9626327481 334 784 334 100 100 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 51 51 51 1.00e+00 60 F C26H22N2O 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 0 356.2909999999997 AuxInfo=1/0/N:22,23,27,17,19,18,20,25,26,28,21,10,12,11,13,15,16,29,24,8,14,6,7,9,4,5,3,2,1/E:(1,2)(4,5,6,7)(8,9)(12,13,14,15)(16,17)(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,22.3,23.3,24.3,26.3,27.2,29.1/rA:51O1NN2CC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2s4;s4;s4;s2;s2;s6;s7;s6;s7;s8;s9;s9;s10;s11;s12;s13;s14;s17s19;s18s20;s3s14;s15;s16;s25s26;s21;s3s28;s4;s8;s8;s10;s11;s12;s13;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1785612 0.1319674 0.1174301 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= 23871 NPrTT= 122940 LenC2= 20525 LenP2D= 62995. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 8.18D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 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= 320 320 320 320 320 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1186.67726895484 -1186.58522218241 0.092046772430 -1186.91150753847 -0.326285356062 -1186.97769970381 -0.066192165335 -1187.08585250403 -0.108152800229 -1187.09198116775 -0.006128663712 -1187.09304115185 -0.001059984106 -1187.09333964615 -0.000298494297 -1187.09335236783 -0.000012721679 -1187.09342538625 -0.000073018417 -1187.09344344912 -0.000018062870 -1187.09343801557 0.000005433548 -1187.09344449780 -0.000006482235 -1187.09344466406 -0.000000166252 -1187.09344467051 -0.000000006454 -1187.09344467076 -0.000000000253 -1187.09344467079 -0.000000000028 -1187.09344467083 -0.000000000037 -1187.09344467 18 1.180946000584e+03 -7.902742305869e+03 2.962740227866e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 357880 IEndB= 357880 NGot= 402653184 MDV= 402423835 LenX= 402423835 LenY= 402311838 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 402652336 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= 750000000 NMat= 156 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= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 2.34D-14 1.00D-09 XBig12= 5.52D+02 6.59D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.34D-14 1.00D-09 XBig12= 1.64D+02 1.63D+00. 153 vectors produced by pass 2 Test12= 2.34D-14 1.00D-09 XBig12= 6.00D-01 5.47D-02. 153 vectors produced by pass 3 Test12= 2.34D-14 1.00D-09 XBig12= 1.86D-04 8.91D-04. 118 vectors produced by pass 4 Test12= 2.34D-14 1.00D-09 XBig12= 5.70D-08 2.35D-05. 12 vectors produced by pass 5 Test12= 2.34D-14 1.00D-09 XBig12= 6.06D-12 1.82D-07. 3 vectors produced by pass 6 Test12= 2.34D-14 1.00D-09 XBig12= 3.05D-15 2.95D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 745 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 284.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 285.472 -24.658 296.073 16.067 17.609 272.892 466.361 -57.972 580.700 43.463 19.930 554.892 (Enter /mnt/data/applications/G09/g09/l716.exe) PT15330.600S 2017-05-22T17:41:25.000+02:00 -18.73828 -14.04996 -14.01030 -10.00666 -9.95978 -9.95692 -9.94719 -9.94632 -9.94008 -9.93377 -9.92901 -9.92678 -9.92510 -9.91747 -9.91622 -9.91374 -9.91289 -9.91221 -9.91220 -9.91143 -9.91040 -9.91018 -9.91008 -9.90684 -9.90009 -9.89976 -9.89919 -9.89768 -9.89460 -0.95576 -0.87754 -0.87023 -0.78924 -0.78072 -0.76978 -0.75169 -0.72606 -0.71740 -0.68564 -0.68427 -0.67857 -0.67240 -0.66606 -0.65237 -0.62864 -0.58458 -0.57776 -0.56835 -0.55493 -0.55165 -0.54209 -0.53595 -0.52312 -0.50292 -0.48293 -0.47440 -0.46858 -0.45766 -0.44840 -0.44462 -0.44005 -0.42779 -0.41654 -0.41341 -0.40942 -0.39984 -0.39760 -0.39483 -0.39162 -0.38324 -0.38097 -0.37782 -0.37135 -0.36683 -0.36668 -0.36492 -0.35770 -0.34714 -0.33846 -0.33280 -0.32896 -0.32574 -0.32242 -0.31513 -0.31329 -0.30742 -0.30244 -0.29533 -0.28875 -0.26930 -0.25450 -0.24805 -0.23582 -0.23112 -0.22951 -0.22042 -0.21513 -0.21082 -0.20442 -0.20064 -0.07495 -0.06515 -0.05648 -0.04710 -0.04519 -0.04293 -0.03048 -0.02666 -0.01909 0.05530 0.06917 0.07537 0.08324 0.08565 0.08862 0.09320 0.09542 0.09852 0.10505 0.11497 0.11777 0.12373 0.12694 0.12861 0.13071 0.13453 0.13538 0.13680 0.13863 0.14117 0.14377 0.14637 0.15363 0.15712 0.16297 0.17656 0.17690 0.18181 0.18514 0.19656 0.19974 0.20695 0.20721 0.21048 0.21671 0.22347 0.22708 0.22856 0.23669 0.24256 0.25222 0.25298 0.25878 0.26229 0.26947 0.27132 0.27468 0.27833 0.28051 0.28408 0.28556 0.29591 0.29932 0.30546 0.30682 0.30983 0.32170 0.32401 0.32919 0.33704 0.33824 0.34055 0.34142 0.34299 0.34773 0.35191 0.35520 0.35763 0.36035 0.36199 0.36538 0.36935 0.37187 0.37507 0.38093 0.38341 0.38689 0.39207 0.39613 0.39740 0.39826 0.39944 0.40199 0.40888 0.41160 0.41597 0.41864 0.42240 0.42972 0.43362 0.43746 0.43948 0.44133 0.45213 0.45594 0.46005 0.46569 0.46989 0.47754 0.48265 0.48941 0.49421 0.49942 0.50753 0.51241 0.52286 0.53590 0.54376 0.55113 0.55373 0.55754 0.57065 0.58867 0.59617 0.60189 0.60370 0.61301 0.61560 0.61954 0.62518 0.62851 0.63016 0.63279 0.64573 0.64909 0.65306 0.65610 0.66657 0.67123 0.68619 0.69053 0.69239 0.70296 0.70978 0.71786 0.73107 0.74240 0.75022 0.75920 0.81575 0.83753 0.84800 0.86701 0.87809 0.88870 0.89820 0.90438 0.90833 0.91510 0.92290 0.92666 0.93871 0.94832 0.95373 0.95854 0.96151 0.97472 0.98636 1.00422 1.00452 1.01182 1.02317 1.03010 1.03960 1.06814 1.07216 1.08634 1.09664 1.11200 1.12088 1.12415 1.14399 1.17210 1.18375 1.19203 1.20258 1.21701 1.22741 1.26087 1.26816 1.28707 1.31106 1.32391 1.33770 1.36572 1.37681 1.41396 1.42410 1.46964 1.49331 1.51418 1.53222 1.54453 1.55842 1.76612 22.28157 22.31963 22.33459 22.39250 22.49115 22.51291 22.53948 22.55212 22.55539 22.55848 22.56807 22.57586 22.58720 22.61138 22.62795 22.64534 22.66581 22.67148 22.67410 22.69031 22.70027 22.71575 22.75729 22.76676 22.77448 22.79862 31.50792 31.55210 41.59151 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 O N N C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.226336 -0.267256 0.000558 -0.505154 0.136252 0.471404 0.505896 -0.576573 0.482602 -0.418462 -0.337005 -0.387891 -0.452885 0.467237 -0.340412 -0.393720 -0.228049 -0.241230 -0.240188 -0.231768 -0.306752 -0.245216 -0.244758 -0.493182 -0.226559 -0.216148 -0.246234 -0.189357 -0.338933 0.235062 0.263066 0.256940 0.237806 0.245469 0.268047 0.227740 0.272805 0.237009 0.227908 0.222766 0.228187 0.223522 0.266729 0.229976 0.225654 0.250831 0.229726 0.228562 0.231798 0.234730 0.245785 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 29 O N N C C C C C C C C C C C C C C C C C C C C C C C C C C -0.226336 -0.267256 0.000558 -0.270092 0.136252 0.471404 0.505896 -0.056566 0.482602 -0.180655 -0.091536 -0.119844 -0.225145 0.467237 -0.067606 -0.156711 -0.000141 -0.018465 -0.012001 -0.008246 -0.040023 -0.015240 -0.019103 -0.242351 0.003167 0.012414 -0.014436 0.045373 -0.093149 0.00000 8.97675721e-01 -1.28751766e-02 -4.51041387e-01 2.85471934e+02 -2.46579497e+01 2.96073248e+02 1.60665403e+01 1.76090036e+01 2.72892415e+02 -7.1380 -4.3593 -1.2473 -0.0005 0.0004 0.0005 16.3602 21.3302 23.0435 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.3019 21.1387 23.0133 29.2554 30.5409 40.3615 49.8975 54.2090 57.1500 81.0203 116.0408 136.4385 169.9954 187.9251 207.9959 222.1567 243.7685 248.0257 280.3973 288.8043 333.1432 378.4625 392.0003 402.7832 404.2825 407.0298 414.9072 451.8683 477.0615 484.0008 506.0003 549.7210 563.1211 596.3311 613.4216 614.4179 616.0658 627.8652 640.1062 672.9079 695.5926 700.0229 705.0194 708.1857 723.3026 745.0698 755.1637 767.9924 783.0127 796.8856 812.0637 837.2020 839.0459 845.0373 859.7531 864.8540 880.6799 910.3929 922.0371 923.4174 934.3959 941.8829 966.7129 968.8038 983.6492 986.6748 988.2834 989.9098 991.2737 991.5014 991.7703 997.3856 1000.3780 1009.7446 1024.9875 1027.6524 1027.9922 1028.6536 1077.4899 1079.7757 1087.3434 1094.6330 1118.0529 1170.8175 1172.1746 1172.9629 1176.0163 1183.8062 1189.2734 1190.3183 1191.6410 1194.1507 1205.8506 1218.4972 1231.5572 1249.8575 1280.7174 1300.3653 1315.1027 1323.8879 1333.4012 1341.1494 1352.1269 1363.5849 1380.2403 1382.0075 1388.8404 1415.6576 1439.5526 1440.1399 1443.8905 1457.6065 1478.5605 1480.5923 1482.1038 1485.3367 1557.9511 1581.1864 1586.4167 1591.6432 1595.1871 1596.1154 1608.3008 1610.5212 1614.4180 3011.4219 3029.0480 3063.9853 3105.2383 3109.5242 3115.4537 3123.3827 3124.9281 3127.2053 3134.2173 3135.1931 3135.9086 3138.9239 3145.4321 3147.8362 3147.9162 3155.3791 3163.1298 3163.8329 3168.8967 3169.2010 3177.9634 5.6699 4.9400 5.2226 5.4351 4.2902 3.8950 5.2575 4.0281 4.7748 5.8394 5.5909 5.7327 4.6913 5.2425 4.8121 5.2419 4.3983 5.0122 4.5159 3.7837 7.3630 2.5749 3.0663 2.7909 2.8509 2.9269 5.5940 4.0051 3.6730 4.1206 3.6322 5.3289 5.7104 5.7462 6.3254 6.3735 6.3926 5.9974 5.5794 4.9147 2.4568 1.6964 3.3006 1.8190 2.0641 2.9049 1.8631 1.8707 2.8224 2.6898 2.3895 1.5212 2.6718 1.2828 1.2538 3.6710 2.5722 1.3999 1.4732 1.5377 1.4613 1.5453 1.3779 1.3958 1.5418 2.4209 1.8262 3.7058 2.0661 2.0029 1.9953 2.0440 1.4089 2.8562 2.4519 2.7622 2.4246 2.2034 2.0975 1.6529 1.6036 2.1746 1.7453 1.0868 1.1839 1.0543 1.6877 1.8835 1.4624 1.1646 1.4814 1.1211 2.2570 1.8316 2.5242 1.5812 1.6801 2.5590 2.0345 1.4341 1.2864 1.3441 1.4261 1.6078 7.5629 8.4870 5.2440 2.0026 2.3076 2.2066 2.0628 2.0003 1.5512 2.1228 2.1204 1.5769 5.4998 7.8212 5.6195 6.0236 5.9677 6.7321 5.9772 6.2416 6.4039 1.0609 1.0820 1.1009 1.0909 1.0878 1.0875 1.0866 1.0865 1.0853 1.0881 1.0914 1.0884 1.0924 1.0959 1.0929 1.0928 1.0970 1.1014 1.0981 1.1001 1.0983 1.0980 0.0009 0.0013 0.0016 0.0027 0.0024 0.0037 0.0077 0.0070 0.0092 0.0226 0.0444 0.0629 0.0799 0.1091 0.1227 0.1524 0.1540 0.1817 0.2092 0.1859 0.4815 0.2173 0.2776 0.2668 0.2745 0.2857 0.5674 0.4818 0.4925 0.5687 0.5479 0.9488 1.0669 1.2039 1.4023 1.4176 1.4295 1.3930 1.3469 1.3112 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