Gaussian 09 GINC-KIMIK2063 CBGUSER 000039884 EM64L-G09RevD.01 7-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 321.22060319999974 0 1 AuxInfo=1/0/N:18,20,16,21,22,23,24,12,19,11,7,8,9,10,17,25,13,14,15,1,6,4,5,2,3/E:(4,5)(6,7)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,15.3,16.3,18.3,19.3,21.2,25.1/rA:47FOO1NNN2CCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s5s7;s5s8;s4;s11;s2s12;s5s6;s3s13;s14;s15;s16;s6;s18s19;s17;s17;s21;s22;s1s23s24;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s16;s2;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20294.inp" -scrdir="/scratch/" chk=000039884.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 000039884 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 19 16 16 14 14 14 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 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 2 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 (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 1 2 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 23 24 24 25 13 40 15 7 8 11 9 10 14 14 19 9 26 27 10 28 29 30 31 32 33 12 34 35 13 36 37 15 38 16 17 18 39 21 22 20 41 20 42 43 23 44 24 45 25 46 25 47 1.3392 1.423 0.9725 1.2301 1.4682 1.4679 1.4624 1.4684 1.4661 1.3993 1.3689 1.3519 1.5304 1.0983 1.0925 1.5308 1.0968 1.0984 1.0977 1.0974 1.0959 1.0977 1.5328 1.0975 1.0964 1.533 1.0939 1.0961 1.5271 1.094 1.4017 1.4898 1.3904 1.0861 1.3775 1.3775 1.3905 1.0859 1.3856 1.085 1.0839 1.3949 1.0839 1.3949 1.0858 1.3949 1.086 1.3948 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 7 7 8 9 9 10 14 4 4 4 9 9 26 4 4 4 10 10 28 5 5 5 7 7 30 5 5 5 8 8 32 4 4 4 12 12 34 11 11 11 13 13 36 2 2 2 12 12 15 5 5 6 3 3 13 14 14 18 15 15 21 16 16 20 6 6 20 18 18 19 17 17 23 17 17 24 21 21 25 22 22 25 1 1 23 2 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 40 8 11 11 10 14 14 19 9 26 27 26 27 27 10 28 29 28 29 29 7 30 31 30 31 31 8 32 33 32 33 33 12 34 35 34 35 35 13 36 37 36 37 37 12 15 38 15 38 38 6 16 16 13 17 17 18 39 39 21 22 22 20 41 41 20 42 42 19 43 43 23 44 44 24 45 45 25 46 46 25 47 47 23 24 24 107.4821 109.8858 110.528 110.5427 115.6313 118.0313 119.7341 117.6386 111.0213 110.892 112.6385 109.7171 104.5559 107.778 111.0727 110.029 110.6994 108.128 109.4882 107.3148 110.5351 109.5442 110.4525 110.266 108.2819 107.7109 110.5509 111.6419 109.1525 108.2059 110.1259 107.1005 110.1435 111.0146 109.0208 110.3886 108.9227 107.2736 113.5404 110.8191 109.7773 104.4954 110.4543 107.4906 108.5853 108.5277 106.2041 113.0199 110.4399 109.8083 119.9996 118.4819 121.5185 121.5702 118.6924 119.7371 119.1582 121.4723 119.3636 118.7132 118.7327 122.554 119.7419 120.1505 120.1072 124.0374 115.1719 120.7907 117.9052 121.0062 121.0886 118.7187 123.2184 118.056 118.7192 122.0855 119.1942 120.0084 120.0426 119.9487 120.0081 120.023 119.9688 120.0111 119.9974 119.9915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 40 40 40 8 8 8 11 11 11 7 7 7 11 11 11 7 7 7 8 8 8 10 10 10 14 14 14 9 9 9 14 14 14 9 9 10 10 19 19 14 14 4 4 4 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 4 4 4 34 34 34 35 35 35 11 11 11 36 36 36 37 37 37 2 2 12 12 38 38 5 5 6 6 3 3 13 13 14 14 39 39 15 15 22 22 15 15 21 21 16 16 41 41 6 6 42 42 17 17 44 44 17 17 45 45 21 21 46 46 22 22 47 47 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 13 13 13 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 19 19 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 12 15 38 9 26 27 9 26 27 10 28 29 10 28 29 12 34 35 12 34 35 7 30 31 7 30 31 8 32 33 8 32 33 6 16 6 16 5 16 20 42 5 30 31 5 30 31 5 30 31 5 32 33 5 32 33 5 32 33 13 36 37 13 36 37 13 36 37 2 15 38 2 15 38 2 15 38 3 17 3 17 3 17 18 39 18 39 21 22 21 22 20 41 20 41 23 44 23 44 24 45 24 45 19 43 19 43 18 43 18 43 25 46 25 46 25 47 25 47 1 24 1 24 1 23 1 23 172.7365 -64.0469 53.9598 60.0437 -62.2019 176.915 -177.6871 60.0673 -60.8158 -60.0159 -179.7101 61.8404 177.7236 58.0294 -60.4202 61.2503 -61.3269 -179.2894 -176.8664 60.5564 -57.4061 49.6381 -72.0618 169.4537 -158.8805 79.4197 -39.0648 -49.5897 -170.1018 71.6893 159.4448 38.9327 -79.2762 -30.0022 149.9995 120.2799 -59.7185 179.9924 -0.0092 0.0016 -179.9841 -53.8159 67.4572 -174.9288 69.1099 -169.6171 -52.0031 -175.5392 -54.2662 63.3478 53.7769 176.3196 -66.9237 174.5982 -62.8591 53.8976 -68.7827 53.76 170.5166 179.8514 -62.9065 55.6761 -57.2038 60.0383 178.621 60.3314 177.5735 -63.8438 60.5972 -59.8749 176.67 -60.2706 179.2573 55.8022 -175.5953 63.9326 -59.5225 -3.887 175.9422 116.618 -63.5528 -119.579 60.2502 -179.9927 -0.8821 0.009 179.1196 149.8331 -30.2333 -30.0011 149.9325 -0.0009 179.7895 -179.1305 0.6599 179.9373 -1.0377 0.0064 179.0314 -179.9312 -0.3332 -0.0003 179.5977 -0.0062 179.9455 -179.7967 0.155 0.0061 -179.9456 179.991 0.0393 -0.0102 179.7877 -179.0859 0.7119 -0.002 179.9071 -179.6119 0.2973 179.9753 0.008 0.1773 -179.79 -179.9692 -0.0018 0.1217 -179.911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 272 282 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 47 47 47 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= 18915 NPrTT= 96732 LenC2= 14826 LenP2D= 45616. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 6.10D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 272 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00063 0.00187 0.00244 0.00360 0.00446 0.00588 0.00721 0.00945 0.01028 0.01326 0.01563 0.01979 0.02005 0.02140 0.02145 0.02156 0.02158 0.02158 0.02169 0.02210 0.02213 0.02228 0.02247 0.02266 0.02278 0.02286 0.02314 0.02354 0.02838 0.03318 0.03445 0.03663 0.04399 0.04460 0.04659 0.04773 0.04839 0.05273 0.05456 0.05564 0.05740 0.05948 0.06123 0.06196 0.08029 0.08183 0.08417 0.08968 0.09036 0.09097 0.09165 0.09204 0.09363 0.09964 0.11993 0.12721 0.12880 0.14705 0.15367 0.15991 0.15993 0.16001 0.16003 0.16029 0.16061 0.16137 0.16395 0.17358 0.17938 0.18068 0.19081 0.21393 0.21702 0.21928 0.22035 0.22329 0.22465 0.23626 0.24034 0.24409 0.24708 0.24962 0.25036 0.26429 0.28035 0.29004 0.29428 0.29765 0.30973 0.31470 0.32699 0.33501 0.33866 0.33871 0.33892 0.33923 0.33951 0.34038 0.34082 0.34101 0.34163 0.34262 0.34359 0.34464 0.34704 0.35134 0.35260 0.35272 0.35292 0.35323 0.35355 0.35462 0.35557 0.35790 0.36072 0.37327 0.38769 0.41620 0.42563 0.42949 0.43970 0.44913 0.45444 0.46255 0.46479 0.46783 0.47250 0.48982 0.49178 0.50871 0.52235 0.53029 0.53477 0.57800 0.91054 RFO step: Lambda=-1.90406955D-08. 1 2 3 0.00181597 0.00000187 0.00000000 0.00000075 0.00000028 0.00000028 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 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 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 2.65251 2.75078 1.89137 2.40523 2.81172 2.80253 2.80863 2.79317 2.77982 2.63708 2.60390 2.56886 2.90429 2.11531 2.08621 2.91663 2.09045 2.11717 2.10030 2.07937 2.08089 2.10110 2.91434 2.11134 2.09300 2.94532 2.08766 2.08923 2.91567 2.09470 2.71252 2.81577 2.65588 2.06493 2.68911 2.69097 2.67878 2.07102 2.66656 2.07318 2.06609 2.66245 2.06723 2.65674 2.06820 2.65826 2.06609 2.66128 2.06638 1.85945 1.90973 1.97599 1.95566 1.98736 2.11109 2.16352 2.07464 1.92754 1.93875 1.90964 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-0.00020 -0.00015 0.00013 0.00009 0.00013 0.00010 0.00011 0.00007 -0.00015 -0.00010 -0.00009 -0.00003 0.00007 0.00003 0.00011 0.00007 0.00004 0.00001 -0.00001 -0.00004 -0.00003 -0.00003 0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00003 0.00001 -0.00002 0.00004 0.00001 -0.00002 0.00001 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00004 0.00002 0.00006 0.00001 -0.00002 0.00000 -0.00003 -0.00001 0.00001 -0.00005 -0.00002 2.65251 2.75075 1.89140 2.40522 2.81172 2.80252 2.80866 2.79317 2.77979 2.63706 2.60387 2.56888 2.90438 2.11530 2.08622 2.91670 2.09045 2.11716 2.10027 2.07938 2.08088 2.10109 2.91441 2.11127 2.09298 2.94530 2.08769 2.08921 2.91566 2.09472 2.71250 2.81585 2.65589 2.06494 2.68907 2.69094 2.67880 2.07102 2.66657 2.07317 2.06610 2.66249 2.06722 2.65676 2.06819 2.65825 2.06609 2.66128 2.06639 1.85947 1.90984 1.97595 1.95598 1.98724 2.11122 2.16380 2.07462 1.92750 1.93877 1.90963 1.90867 1.89618 1.88205 1.93448 1.89916 1.94889 1.89871 1.89630 1.88505 1.93251 1.91051 1.87849 1.89825 1.94524 1.89838 1.93045 1.92945 1.92290 1.89150 1.89880 1.88979 1.95209 1.95467 1.87232 1.90607 1.90699 1.86912 1.97324 1.92540 1.90292 1.84726 1.93479 1.87751 1.91852 1.90873 1.87418 1.95437 1.89616 1.91011 2.02775 2.14738 2.10802 2.05121 2.11693 2.11494 2.07597 2.12404 2.08311 2.13966 2.06256 2.08078 2.09873 2.08373 2.10070 2.16460 2.01145 2.10714 2.04419 2.12784 2.11111 2.10567 2.10498 2.07242 2.11036 2.06296 2.10987 2.06211 2.12698 2.09409 2.05888 2.12932 2.09498 2.06684 2.06783 2.14851 -1.96142 0.19090 2.26198 1.04437 -1.07656 3.13075 -3.04343 1.11882 -0.95706 -1.03983 -3.12701 1.07706 3.03656 0.94938 -1.12973 1.30146 -0.84483 -2.89090 -2.81125 1.32565 -0.72043 0.92113 -1.17147 3.05119 -2.43046 1.76013 -0.30040 -0.91166 -3.00677 1.18831 2.44719 0.35208 -1.73603 0.17724 -2.97313 3.08687 -0.06350 3.11284 -0.02019 0.00314 -3.14064 -0.97494 1.12499 -3.06542 1.16371 -3.01955 -0.92677 -3.06942 -0.96949 1.12328 0.96522 3.08293 -1.14909 3.05267 -1.11280 0.93836 -1.18237 0.93534 2.98651 -3.08728 -1.02271 1.03541 -0.91366 1.15091 -3.07414 1.12555 -3.09306 -1.03494 1.12536 -0.99997 -3.11170 -0.98417 -3.10950 1.06196 -3.01496 1.14290 -0.96883 -0.22253 2.93444 1.90840 -1.21781 -2.27114 0.88584 -3.10937 0.04464 0.02306 -3.10612 2.97999 -0.14047 -0.17757 2.98515 -0.00875 3.14118 3.12072 -0.01254 -3.12594 -0.00063 -0.00569 3.11962 3.13166 -0.00711 0.01047 -3.12830 -0.00732 -3.13892 3.12585 -0.00574 0.01068 -3.14082 -3.12861 0.00308 -0.00288 3.13631 -3.12849 0.01070 -0.00637 3.13817 3.13232 -0.00632 -3.13894 0.00721 0.00501 -3.13202 -3.13964 -0.00261 -0.00094 3.13609 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000006 0.009180 0.001816 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.782820e-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 1 2 2 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 15 16 16 17 17 18 18 19 19 20 21 21 22 22 23 23 24 24 25 13 40 15 7 8 11 9 10 14 14 19 9 26 27 10 28 29 30 31 32 33 12 34 35 13 36 37 15 38 16 17 18 39 21 22 20 41 20 42 43 23 44 24 45 25 46 25 47 1.4036 1.4556 1.0009 1.2728 1.4879 1.483 1.4863 1.4781 1.471 1.3955 1.3779 1.3594 1.5369 1.1194 1.104 1.5434 1.1062 1.1204 1.1114 1.1004 1.1012 1.1119 1.5422 1.1173 1.1076 1.5586 1.1047 1.1056 1.5429 1.1085 1.4354 1.49 1.4054 1.0927 1.423 1.424 1.4176 1.0959 1.4111 1.0971 1.0933 1.4089 1.0939 1.4059 1.0944 1.4067 1.0933 1.4083 1.0935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 7 7 8 9 9 10 14 4 4 4 9 9 26 4 4 4 10 10 28 5 5 5 7 7 30 5 5 5 8 8 32 4 4 4 12 12 34 11 11 11 13 13 36 2 2 2 12 12 15 5 5 6 3 3 13 14 14 18 15 15 21 16 16 20 6 6 20 18 18 19 17 17 23 17 17 24 21 21 25 22 22 25 1 1 23 2 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 40 8 11 11 10 14 14 19 9 26 27 26 27 27 10 28 29 28 29 29 7 30 31 30 31 31 8 32 33 32 33 33 12 34 35 34 35 35 13 36 37 36 37 37 12 15 38 15 38 38 6 16 16 13 17 17 18 39 39 21 22 22 20 41 41 20 42 42 19 43 43 23 44 44 24 45 45 25 46 46 25 47 47 23 24 24 106.5385 109.4193 113.216 112.0513 113.8673 120.9564 123.9603 118.8684 110.44 111.082 109.4146 109.3613 108.6387 107.8333 110.8468 108.8139 111.6574 108.7841 108.6535 108.0029 110.731 109.4651 107.6282 108.7642 111.4573 108.7565 110.6111 110.5451 110.1777 108.3658 108.7991 108.276 111.8598 111.9945 107.2698 109.2089 109.2582 107.0901 113.0518 110.3251 109.0318 105.8377 110.8527 107.5753 109.921 109.3664 107.3782 111.9755 108.6425 109.444 116.1807 123.0392 120.7782 117.5255 121.2908 121.1777 118.9448 121.7004 119.3511 122.5961 118.1754 119.2175 120.2495 119.387 120.3617 124.023 115.2482 120.7287 117.1221 121.9193 120.956 120.6466 120.604 118.743 120.9168 118.1945 120.8885 118.1509 121.8676 119.9814 117.964 122.0029 120.0329 118.4206 118.4778 123.1012 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 40 40 40 8 8 8 11 11 11 7 7 7 11 11 11 7 7 7 8 8 8 10 10 10 14 14 14 9 9 9 14 14 14 9 9 10 10 19 19 14 14 4 4 4 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 4 4 4 34 34 34 35 35 35 11 11 11 36 36 36 37 37 37 2 2 12 12 38 38 5 5 6 6 3 3 13 13 14 14 39 39 15 15 22 22 15 15 21 21 16 16 41 41 6 6 42 42 17 17 44 44 17 17 45 45 21 21 46 46 22 22 47 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 13 13 13 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 14 14 14 14 14 14 19 19 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 12 15 38 9 26 27 9 26 27 10 28 29 10 28 29 12 34 35 12 34 35 7 30 31 7 30 31 8 32 33 8 32 33 6 16 6 16 5 16 20 42 5 30 31 5 30 31 5 30 31 5 32 33 5 32 33 5 32 33 13 36 37 13 36 37 13 36 37 2 15 38 2 15 38 2 15 38 3 17 3 17 3 17 18 39 18 39 21 22 21 22 20 41 20 41 23 44 23 44 24 45 24 45 19 43 19 43 18 43 18 43 25 46 25 46 25 47 25 47 1 24 1 24 1 23 1 -112.3483 10.9696 129.6375 59.841 -61.6829 179.3783 -174.4004 64.0757 -54.8631 -59.577 -179.1641 61.7188 173.9982 54.4111 -64.706 74.4906 -48.4912 -165.7156 -161.1714 75.8468 -41.3777 52.7532 -67.1519 174.8041 -139.3652 100.7298 -17.3143 -52.2023 -172.2321 68.1298 140.3337 20.3039 -99.3342 10.2135 -170.293 176.8304 -3.6761 178.3445 -1.1613 0.1816 -179.9445 -55.8564 64.4675 -175.6372 66.6807 -172.9954 -53.1 -175.8614 -55.5376 64.3578 55.287 176.6146 -65.8654 174.892 -63.7805 53.7396 -67.7618 53.5658 171.0858 -176.9206 -58.6318 59.2987 -52.3723 65.9164 -176.1531 64.4596 -177.2517 -59.3212 64.4962 -57.2792 -178.2752 -56.3746 -178.1499 60.8541 -172.7298 65.4949 -55.5011 -12.7573 168.1263 109.3357 -69.7808 -130.1331 50.7505 -178.1449 2.5633 1.3261 -177.9657 170.7368 -8.0502 -10.1801 171.0329 -0.5037 179.9755 178.8051 -0.7157 -179.1016 -0.0343 -0.3269 178.7405 179.4297 -0.4076 0.6007 -179.2367 -0.4202 -179.8455 179.0959 -0.3294 0.6126 -179.9561 -179.2546 0.1766 -0.165 179.6966 -179.2494 0.6121 -0.3655 179.8017 179.4675 -0.3654 -179.8486 0.4141 0.2872 -179.4502 -179.8876 -0.1504 -0.0513 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 321.22060319999974 AuxInfo=1/0/N:18,20,16,21,22,23,24,12,19,11,7,8,9,10,17,25,13,14,15,1,6,4,5,2,3/E:(4,5)(6,7)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,15.3,16.3,18.3,19.3,21.2,25.1/rA:47FOO1NNN2CCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s5s7;s5s8;s4;s11;s2s12;s5s6;s3s13;s14;s15;s16;s6;s18s19;s17;s17;s21;s22;s1s23s24;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s16;s2;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.805163 0.000000 6.267977 2.641702 0.000000 7.613027 4.276895 5.023696 0.000000 9.920434 6.796858 7.809707 2.856517 0.000000 11.378708 8.883094 10.046314 5.026057 2.397346 0.000000 8.648629 4.536376 5.937596 1.468180 2.464702 4.351437 0.000000 8.379938 5.216764 5.653907 1.467857 2.463388 4.809127 2.403382 0.000000 9.367701 6.062067 7.360004 2.471767 1.468374 2.849196 1.530390 2.882578 0.000000 9.113231 6.604005 7.126211 2.472588 1.466073 3.528295 2.883382 1.530778 2.483537 0.000000 7.140407 2.947242 3.612221 1.462402 4.233757 6.445685 2.408314 2.408263 3.771842 3.772634 0.000000 6.584551 2.401127 3.477091 2.456024 5.134391 7.073313 2.886789 3.766572 4.267381 4.926246 1.532822 0.000000 6.477572 1.422962 2.410804 3.838620 6.570058 8.574143 4.301264 4.971445 5.748721 6.283266 2.564499 1.533002 0.000000 11.085107 8.137321 9.203384 4.251938 1.399294 1.368873 3.737984 3.750814 2.458731 2.478377 5.631499 6.495635 7.942927 0.000000 5.583420 2.395350 1.230107 4.416282 7.267560 9.378898 5.267093 5.303035 6.653483 6.683835 3.080279 2.552038 1.527061 8.665339 0.000000 12.082668 8.866024 9.851977 5.122336 2.406977 2.417597 4.737683 4.287793 3.683656 3.060748 6.397969 7.449848 8.817258 1.401713 9.460942 0.000000 4.093605 3.790046 2.343594 4.865608 7.674594 9.641561 5.848884 5.767745 7.055917 6.987679 3.803652 3.201499 2.609291 9.042023 1.489815 9.924677 0.000000 13.273710 10.211411 11.241578 6.471385 3.676530 2.795166 6.007850 5.663939 4.821631 4.369518 7.772315 8.777558 10.166020 2.407739 10.836368 1.390414 11.270694 0.000000 12.606034 10.181557 11.365151 6.347799 3.615517 1.351888 5.663426 6.014693 4.175121 4.654757 7.764017 8.418830 9.913846 2.327734 10.720829 2.728786 10.981457 2.378384 0.000000 13.528799 10.827664 11.955897 7.013273 4.162366 2.417531 6.413958 6.424159 5.033502 5.046254 8.392234 9.223108 10.677987 2.763221 11.427872 2.405187 11.769025 1.390479 1.385601 0.000000 3.638098 4.331905 3.521038 5.298434 7.994589 9.735202 6.075535 6.408728 7.179256 7.473803 4.429596 3.435571 2.984257 9.317071 2.467585 10.341480 1.377509 11.642845 11.072215 11.990215 0.000000 3.637954 4.836928 2.809447 5.360645 8.064599 10.066089 6.557993 5.982292 7.660429 7.158125 4.415758 4.216359 3.801890 9.401048 2.467823 10.187423 1.377499 11.522693 11.373423 12.084009 2.416013 0.000000 2.368100 5.719368 4.689919 6.151157 8.686707 10.261428 6.987411 7.193437 7.909486 8.099376 5.490538 4.600632 4.354901 9.944855 3.746644 11.009494 2.385313 12.263270 11.564224 12.530545 1.394864 2.789674 0.000000 2.367824 6.110803 4.182308 6.204775 8.751108 10.575754 7.410665 6.816251 8.348582 7.808979 5.479367 5.209592 4.951131 10.023490 3.746866 10.864852 2.385367 12.149185 11.852824 12.620231 2.789711 1.394931 2.415817 0.000000 1.339208 6.480791 4.954138 6.561249 9.043952 10.669240 7.604419 7.378383 8.463959 8.255971 5.945394 5.369811 5.173984 10.282566 4.244212 11.258691 2.754397 12.506429 11.944806 12.836137 2.416106 2.416049 1.394896 1.394768 0.000000 9.458303 4.357891 6.012719 2.124132 2.789809 4.725534 1.098318 2.683778 2.163922 3.298398 2.675001 3.288695 4.476175 3.954178 5.510100 4.718401 6.327810 5.986853 5.945053 6.529845 6.676315 7.061537 7.713196 8.048892 8.342642 0.000000 8.380163 4.295837 5.917009 2.141009 3.360190 4.880560 1.092504 3.377004 2.091905 3.864146 2.704236 2.551628 3.940939 4.519657 5.093827 5.635016 5.627853 6.831014 6.185226 7.080230 5.634564 6.514565 6.554911 7.325075 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AuxInfo=1/0/N:18,20,16,21,22,23,24,12,19,11,7,8,9,10,17,25,13,14,15,1,6,4,5,2,3/E:(4,5)(6,7)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,15.3,16.3,18.3,19.3,21.2,25.1/rA:47FOO1NNN2CCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s5s7;s5s8;s4;s11;s2s12;s5s6;s3s13;s14;s15;s16;s6;s18s19;s17;s17;s21;s22;s1s23s24;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s16;s2;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.983005 0.000000 6.415027 2.639772 0.000000 8.077088 4.375877 4.928346 0.000000 10.420690 6.999129 7.696786 2.888982 0.000000 12.659970 8.619624 9.722816 4.995709 2.354314 0.000000 9.359220 4.680913 5.881053 1.487899 2.480922 4.043277 0.000000 8.526657 5.425565 5.485476 1.483036 2.478805 4.754937 2.424983 0.000000 10.112356 6.194106 7.300000 2.484558 1.478081 2.772877 1.536884 2.888788 0.000000 9.345029 6.793032 6.988418 2.492117 1.471017 3.743274 2.895753 1.543412 2.471463 0.000000 7.425576 3.046568 3.477528 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1.405430 11.378887 0.000000 13.950126 9.894677 11.004835 6.328156 3.603883 1.359382 5.379471 5.974514 4.129653 4.883511 7.650785 8.501723 9.893903 2.356963 10.706060 2.769188 11.348385 2.413384 0.000000 14.463932 10.820323 11.678556 7.055082 4.207953 2.446559 6.318959 6.428413 5.088366 5.215549 8.396055 9.390918 10.783592 2.814429 11.450456 2.447848 12.034383 1.417551 1.411085 0.000000 3.693072 4.457922 3.702324 5.300837 8.020407 10.116799 6.348016 6.199865 7.384333 7.267840 4.379142 3.442321 3.065928 9.411800 2.555330 10.242502 1.423014 11.629059 11.470037 12.222326 0.000000 3.690322 4.942828 2.833204 5.848173 8.543657 10.804469 7.136557 6.268000 8.264451 7.524211 4.750637 4.516059 3.919220 9.895611 2.500346 10.486739 1.424001 11.884558 12.113887 12.670121 2.455810 0.000000 2.414225 5.864083 4.866641 6.294007 8.844277 10.982189 7.415850 7.062471 8.292651 7.985431 5.546261 4.712523 4.472942 10.211793 3.841166 10.950577 2.460479 12.340060 12.318205 13.003697 1.408910 2.836462 0.000000 2.416317 6.242205 4.237156 6.760619 9.319938 11.618441 8.102000 7.117898 9.086521 8.216065 5.842633 5.549034 5.099248 10.657480 3.803965 11.175567 2.462012 12.577335 12.919137 13.423139 2.841202 1.405885 2.475038 0.000000 1.403645 6.591192 5.041404 6.925761 9.431800 11.674248 8.193992 7.451629 9.069902 8.405152 6.147841 5.592717 5.283137 10.779511 4.287198 11.372197 2.797997 12.771671 12.989010 13.557132 2.415349 2.411763 1.406691 1.408290 0.000000 10.086965 4.638745 5.925896 2.159866 2.789473 4.039472 1.119373 2.709776 2.180752 3.312611 2.800334 3.663938 4.804005 3.775856 5.689120 4.941376 6.634031 6.031664 5.278668 6.197791 6.996691 7.545842 8.149761 8.625132 8.862453 0.000000 9.271497 4.274706 5.856054 2.127113 3.422290 4.690765 1.103976 3.386090 2.159930 3.892958 2.696296 2.779959 4.109226 4.560654 5.258003 5.864519 6.024680 6.994182 6.006434 7.079019 6.046078 7.150474 7.161665 8.118962 8.090418 1.796847 0.000000 7.738217 5.598228 5.139612 2.116900 3.421866 5.740131 3.384346 1.106219 3.883871 2.169190 2.657918 3.968340 5.039956 4.600716 4.943162 4.982433 5.231648 6.367708 6.921295 7.253824 5.762967 5.546775 6.500200 6.302848 6.715710 3.721085 4.222087 0.000000 9.293413 5.422992 5.524839 2.163559 2.787590 4.775343 2.717834 1.120356 3.313797 2.177946 2.789396 4.277275 5.316506 3.800137 5.528596 4.319321 6.230336 5.595367 5.903480 6.310273 6.863213 6.702844 7.822275 7.675912 8.158686 2.519884 3.728989 1.801389 0.000000 9.631110 6.490663 7.533373 2.759342 2.124820 3.372746 2.167076 3.330663 1.111430 2.790060 4.104550 4.456324 5.998586 3.095622 6.854666 4.322256 7.229105 5.431132 4.666946 5.600039 7.057343 8.167177 7.840271 8.855544 8.678686 3.092146 2.450699 4.138561 4.027236 0.000000 11.114818 6.693825 8.072676 3.447709 2.092985 2.246236 2.193180 3.863112 1.100354 3.392713 4.663262 5.181931 6.589283 2.555804 7.584985 3.990504 8.251915 4.853150 3.525051 4.690603 8.260105 9.223686 9.214467 10.089264 10.055233 2.490729 2.543654 4.908464 4.088406 1.797926 0.000000 9.868509 7.568597 7.533107 3.428147 2.124472 4.023316 3.864086 2.160015 3.417861 1.101158 4.614763 5.880549 7.174792 2.667972 7.339317 2.584310 7.669133 3.947110 4.952101 4.987890 8.038350 8.023489 8.700156 8.680907 8.977116 4.077099 4.911991 2.503793 2.440895 3.805777 4.202292 0.000000 8.764634 7.118506 7.218194 2.781750 2.128010 4.267174 3.357403 2.173554 2.807215 1.111854 4.113519 5.019438 6.456455 3.123942 6.731049 3.540714 6.857041 4.902710 5.394533 5.722236 6.937315 7.365538 7.499320 7.895101 7.934205 4.042825 4.173111 2.449265 3.090310 2.669158 3.793994 1.793503 0.000000 8.258952 2.656964 3.382158 2.168198 4.612580 6.427643 2.696591 2.885330 4.167850 4.301693 1.117271 2.181857 2.770051 5.844155 3.306952 6.755948 4.424524 8.010937 7.691976 8.451566 5.120910 5.258053 6.375567 6.483555 6.931169 2.552667 2.927314 3.223812 2.767151 4.678824 4.831564 4.981778 4.818919 0.000000 6.731035 3.499247 3.035167 2.100729 4.796365 6.982490 3.399869 2.540066 4.581947 3.984226 1.107568 2.175280 2.862916 6.130955 2.738757 6.846932 3.328752 8.214081 8.276856 8.881575 4.045846 3.946723 5.096059 5.013298 5.472700 3.701400 3.743760 2.256345 2.905705 4.792254 5.511553 4.607576 4.189101 1.789501 0.000000 7.775016 2.634894 4.299966 2.763204 5.198569 6.779935 2.839322 4.205846 4.117537 5.182854 2.186876 1.104745 2.142317 6.484091 3.486796 7.669830 4.273673 8.905443 8.112158 9.126375 4.251488 5.562861 5.504422 6.575474 6.514490 3.355107 2.131299 4.611024 4.616498 4.135403 4.660650 6.175225 5.283633 2.560197 3.095177 0.000000 6.115090 3.426182 3.948322 2.748712 5.415494 7.366277 3.562911 3.995226 4.604486 4.965147 2.170867 1.105571 2.208681 6.796147 2.878675 7.795245 3.068471 9.134656 8.725367 9.577493 2.848085 4.283134 3.947145 5.086170 4.912004 4.317553 3.222200 4.000853 4.700215 4.353383 5.429066 5.908371 4.775096 3.091964 2.492867 1.783356 0.000000 6.527038 2.076408 3.184024 4.686786 7.447520 9.195910 5.182976 5.929621 6.505788 7.136647 3.525722 2.182305 1.108468 8.789156 2.178965 9.868440 2.869070 11.165444 10.534821 11.494478 2.860016 4.249162 4.216803 5.266170 5.214930 5.568719 4.585759 5.949985 6.301546 6.445067 7.113581 8.031001 7.140644 3.793216 3.842027 2.459488 2.502235 0.000000 11.687223 9.283194 9.437380 5.131134 2.781213 3.440243 5.145391 4.014362 4.240415 2.715067 6.420017 7.636155 8.986894 2.214229 9.259764 1.092714 9.619736 2.162120 3.861721 3.433447 9.930048 9.987288 10.560554 10.609202 10.861206 5.231548 6.162877 4.470163 4.072517 4.650491 4.639722 1.968182 3.189973 6.682285 6.530376 7.767707 7.676233 9.813769 0.000000 7.999637 1.000869 2.011018 4.672242 7.292086 8.992859 5.131285 5.497290 6.661516 6.960293 3.250767 3.049123 1.987486 8.522763 2.317233 9.462651 3.802880 10.698278 10.244928 11.080079 4.701959 4.668079 6.068502 6.040786 6.596883 4.972201 4.911214 5.555462 5.370152 7.037339 7.210826 7.622754 7.353066 2.711745 3.454042 3.436955 3.976726 2.761574 9.373545 0.000000 14.135374 11.363153 11.734044 7.352067 4.645109 3.917075 7.036082 6.349964 5.931465 5.070582 8.662039 9.844627 11.208631 3.441964 11.597658 2.165167 12.041686 1.095939 3.418143 2.186558 12.333753 12.445159 12.986606 13.087510 13.326490 6.960690 7.976043 6.906632 6.234075 6.383993 5.917015 4.424034 5.522101 8.792040 8.884870 9.821985 9.947172 12.017812 2.478847 11.477717 0.000000 14.676014 10.288254 11.611888 6.990225 4.433493 2.079360 5.881811 6.805502 4.672669 5.803155 8.263141 8.995202 10.359497 3.323919 11.286582 3.865341 11.982339 3.422574 1.097077 2.185585 12.055230 12.830161 12.942201 13.667259 13.692871 5.746968 6.355439 7.801670 6.720694 5.176474 3.862479 5.969915 6.289846 8.255639 8.982271 8.486610 9.254405 10.936320 4.957739 10.698847 4.349306 0.000000 15.539238 11.839805 12.733949 8.140203 5.299665 3.425846 7.367222 7.506724 6.137029 6.296031 9.469409 10.459428 11.842935 3.907116 12.525518 3.449362 13.124821 2.200842 2.184876 1.093329 13.312553 13.756247 14.090971 14.508490 14.644032 7.204961 8.095782 8.321444 7.349391 6.630364 5.664324 6.018145 6.785832 9.491467 9.960811 10.165882 10.656839 12.548629 4.350398 12.096973 2.549638 2.534056 0.000000 4.569966 4.113974 4.057473 5.082253 7.762661 9.718742 5.922107 6.187527 6.949743 7.194214 4.229668 2.995626 2.717866 9.144199 2.800278 10.095284 2.192413 11.452029 11.075887 11.928609 1.093932 3.453513 2.159638 3.934998 3.404438 6.611980 5.454248 5.936389 6.865613 6.582246 7.738964 8.068531 6.871595 4.962557 4.178660 3.579131 2.381675 2.234113 9.895804 4.580781 12.228118 11.579753 13.008328 0.000000 4.590792 4.957825 2.475732 6.019531 8.665542 10.920739 7.307494 6.275380 8.495546 7.619130 4.849602 4.875957 4.198786 9.978489 2.667571 10.502333 2.167544 11.879721 12.199243 12.699888 3.437379 1.094442 3.930546 2.180394 3.416529 7.568550 7.420437 5.529675 6.542335 8.532525 9.441056 8.015371 7.597474 5.166714 3.967690 5.933922 4.851904 4.712047 9.971438 4.472737 12.399993 12.939681 13.772402 4.346590 0.000000 2.636818 6.546900 5.846616 6.808041 9.219299 11.270149 7.830430 7.654038 8.587002 8.436855 6.207064 5.245129 5.134886 10.561867 4.743467 11.337556 3.462188 12.703988 12.595331 13.317460 2.192469 3.929361 1.093326 3.454425 2.170541 8.652485 7.491571 7.157134 8.491947 8.013060 9.471445 9.202990 7.849836 7.092960 5.874608 5.892921 4.367237 4.716079 10.990160 6.872118 13.371564 13.178271 14.393083 2.512399 5.023584 0.000000 2.640517 7.133487 4.913061 7.549516 10.004368 12.335265 8.941229 7.740909 9.893248 8.813590 6.665051 6.522685 6.072430 11.304606 4.690614 11.713006 3.464146 13.102428 13.607123 14.025078 3.934291 2.191267 3.454697 1.093483 2.172661 9.423868 9.040869 6.837896 8.252038 9.689073 10.920736 9.167957 8.499942 7.261158 5.746577 7.575816 6.090538 6.299921 11.068755 6.829251 13.539658 14.401849 15.099755 5.027950 2.547277 4.338707 0.000000 0.4455796 0.0695658 0.0644235 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= 271 275 275 276 276 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 18915 NPrTT= 96732 LenC2= 14633 LenP2D= 44982. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 6.78D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 275 275 276 276 276 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1149.83690074554 -1149.97312683859 -0.136226093056 -1150.12454838701 -0.151421548418 -1147.09879992994 3.025748457071 -1149.89148710950 -2.792687179563 -1150.21785666925 -0.326369559750 -1150.23272192714 -0.014865257890 -1150.23371484193 -0.000992914785 -1150.23403104751 -0.000316205579 -1150.23403643073 -0.000005383229 -1150.23403347558 0.000002955151 -1150.23403575061 -0.000002275022 -1150.23403494629 0.000000804318 -1150.23403751836 -0.000002572070 -1150.23403755002 -0.000000031658 -1150.23403755181 -0.000000001796 -1150.23403755196 -0.000000000148 -1150.23403755199 -0.000000000029 -1150.23403755 18 1.146257742655e+03 -6.813224960571e+03 2.452899382733e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281480 IEndB= 281480 NGot= 402653184 MDV= 402475075 LenX= 402475075 LenY= 402388198 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. -1.64138055e-01 3.97699989e-02 -1.89711165e-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 9 8 8 7 7 7 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 -0.018070529 -0.043816027 -0.003108479 0.023398432 0.017139678 -0.000459959 -0.007248324 0.033262143 0.036920822 -0.002402492 -0.007443426 -0.003747852 0.005339076 0.011465510 -0.006992050 -0.013083345 0.004058959 -0.005277747 0.012800574 -0.012232092 -0.005252104 0.002913216 -0.010417617 0.000226271 -0.001829995 -0.004725824 0.004328179 -0.002407564 0.005743760 0.000053254 -0.010495976 -0.003662898 -0.005951754 -0.005689078 0.006331977 -0.001677606 -0.002553101 -0.005457074 0.003470207 -0.007021524 -0.003900231 -0.000493943 -0.002811016 -0.028827043 -0.018815601 0.006580597 0.003049372 0.015339183 0.023790092 0.040488262 -0.005899350 0.003833619 0.006111877 0.015146450 -0.005061444 -0.004143620 -0.014550044 0.017191810 -0.005376689 -0.000972921 -0.006681064 -0.020066548 -0.019267138 -0.008549868 -0.018198067 0.018872493 -0.004823995 -0.008170392 -0.017074877 -0.003279544 -0.007767599 0.015963727 0.016119110 0.038887027 0.001670851 0.004228065 0.012894123 0.002914067 -0.007858542 0.000187017 -0.002659493 -0.005836706 -0.002485203 0.002795908 0.005433879 0.012340981 0.004152907 -0.004841802 -0.005962866 -0.005869453 0.006032582 -0.000374076 -0.000543623 0.006182743 0.001100111 0.002455548 -0.005943498 -0.009250315 -0.000524713 -0.000339899 0.012651706 0.001982745 -0.002551575 -0.003533618 0.006220560 0.004108642 0.002091564 -0.004147808 -0.001053762 -0.005517479 -0.000001756 -0.005848324 -0.011213529 -0.011843092 -0.004553384 0.003988575 0.002394133 -0.010322676 0.013044408 0.005438354 0.003815921 0.002938028 0.004940213 0.002804978 -0.004326478 -0.006786084 0.006435689 -0.002477374 -0.001531137 0.002527193 0.004739936 -0.003720280 0.001387915 0.005879510 0.002455445 -0.002072220 -0.004260087 -0.004739158 -0.001692888 -0.004788351 0.004166704 0.043816027 0.011217089 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1150.27509689291 -1150.27511851128 -0.000021618362 -1150.27511846882 0.000000042457 -1150.27511858314 -0.000000114325 -1150.27511861481 -0.000000031664 -1150.27511861883 -0.000000004021 -1150.27511861910 -0.000000000271 -1150.27511861915 -0.000000000046 -1150.27511861919 -0.000000000039 -1150.27511862 9 1.144685761719e+03 -6.746504278916e+03 2.420220410689e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281480 IEndB= 281480 NGot= 402653184 MDV= 402475075 LenX= 402475075 LenY= 402388198 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. (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 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 -24.299071 -18.783650 -18.756748 -14.017303 -13.994186 -13.980531 -10.022326 -10.011154 -9.970699 -9.968957 -9.952283 -9.950480 -9.946836 -9.945734 -9.945395 -9.935064 -9.926030 -9.925885 -9.923711 -9.918266 -9.916985 -9.913167 -9.908814 -9.903178 -9.895005 -1.128864 -0.982363 -0.925622 -0.887720 -0.850039 -0.821161 -0.820600 -0.736567 -0.720614 -0.719596 -0.712941 -0.697300 -0.688141 -0.650184 -0.618384 -0.598247 -0.594411 -0.588581 -0.561689 -0.551404 -0.542403 -0.523031 -0.505511 -0.503066 -0.483566 -0.480108 -0.458989 -0.446355 -0.438876 -0.436278 -0.428322 -0.427713 -0.418205 -0.417103 -0.416122 -0.411430 -0.404007 -0.400005 -0.394145 -0.386763 -0.383139 -0.375785 -0.370407 -0.360803 -0.356090 -0.350580 -0.342848 -0.340606 -0.330599 -0.328107 -0.326102 -0.321047 -0.314763 -0.311850 -0.304334 -0.296743 -0.286871 -0.268025 -0.258205 -0.254138 -0.243133 -0.236750 -0.222651 -0.195264 -0.172940 -0.165293 -0.120565 -0.076756 -0.046574 -0.031128 -0.021549 0.026437 0.053152 0.064826 0.071502 0.079823 0.084324 0.091216 0.095968 0.097651 0.103281 0.105819 0.112955 0.117829 0.122971 0.125849 0.127552 0.129112 0.133635 0.137080 0.139524 0.144188 0.149478 0.153482 0.158310 0.160083 0.170847 0.172882 0.177877 0.180525 0.182097 0.188973 0.195225 0.200852 0.204032 0.210147 0.214419 0.218778 0.225119 0.228071 0.234746 0.237751 0.244594 0.249725 0.256366 0.264080 0.271055 0.272412 0.277962 0.282614 0.291768 0.296066 0.299612 0.304287 0.307862 0.312533 0.314024 0.326293 0.332425 0.335029 0.337855 0.342534 0.345472 0.348684 0.350693 0.352419 0.358690 0.360116 0.369374 0.374712 0.379227 0.386579 0.388491 0.390321 0.395575 0.396733 0.400029 0.405951 0.410517 0.418265 0.425166 0.429950 0.438979 0.440650 0.447519 0.456892 0.466993 0.470909 0.474405 0.484567 0.486323 0.496321 0.504007 0.514243 0.522044 0.541355 0.553445 0.570172 0.577089 0.583193 0.592998 0.597907 0.604766 0.607936 0.621093 0.634520 0.646944 0.661242 0.673302 0.690786 0.708852 0.720174 0.731428 0.749438 0.767481 0.773603 0.796960 0.812458 0.824239 0.841513 0.849766 0.856636 0.859515 0.870222 0.878166 0.892077 0.896819 0.902878 0.910353 0.921080 0.931733 0.935935 0.941506 0.948752 0.951841 0.959752 0.972647 0.979674 0.985326 1.001677 1.015825 1.020248 1.026328 1.052199 1.058602 1.082090 1.093408 1.101373 1.113032 1.121063 1.132535 1.144512 1.162996 1.180168 1.185353 1.202404 1.205171 1.223700 1.250488 1.265109 1.287415 1.318875 1.323792 1.332149 1.401653 1.410778 1.440471 1.469500 1.514134 1.569513 1.572026 1.701061 1.738218 1.906595 22.260402 22.323702 22.445670 22.502347 22.505918 22.530127 22.535867 22.554743 22.558906 22.572023 22.599592 22.623983 22.639970 22.646207 22.657531 22.665358 22.677732 22.738603 22.739980 31.518333 31.548326 31.588110 41.531559 41.539709 52.965069 37.167738 29.117059 29.117954 22.046449 22.049135 22.045948 15.957592 15.954861 15.958464 15.957729 15.954356 15.953428 15.954156 15.954070 15.954652 15.957461 15.957553 15.956229 15.957915 15.957426 15.957043 15.956250 15.956344 15.954902 15.955541 3.668005 2.519104 2.620005 1.781575 1.736910 1.701981 1.747753 1.678262 1.646594 1.651684 1.644796 1.499127 1.691204 1.686592 1.703642 1.618767 1.465196 1.675578 1.616285 1.596705 1.516218 1.354582 1.645001 1.794585 1.655489 1.260756 1.591243 1.253691 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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 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 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 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 1.13099 0.86131 1.02726 0.91609 1.31678 1.17279 1.42539 0.46264 0.38161 0.49524 1.13234 0.85946 0.94332 0.91995 1.31470 0.99780 1.12956 0.52187 0.28768 0.35495 1.13254 0.85914 0.97329 0.87889 1.09380 1.14268 1.12666 0.39818 0.33113 0.30914 1.15942 0.83084 0.83097 0.76894 0.91347 1.14245 0.94791 0.07272 0.32420 0.09478 1.15912 0.83115 0.81236 0.70708 0.94137 1.16793 0.98202 0.06551 0.36600 0.11480 1.15967 0.83042 0.87833 0.73882 0.97827 0.91554 1.05496 0.01665 0.29165 0.24397 1.17432 0.81417 0.73161 0.62980 0.85817 0.88621 0.89198 0.06149 0.15009 0.15342 1.17433 0.81417 0.73195 0.62613 0.88849 0.91540 0.82717 0.10997 0.15973 0.10839 1.17427 0.81418 0.73027 0.64644 0.91105 0.92258 0.81601 0.09929 0.17514 0.11174 1.17429 0.81418 0.73029 0.64345 0.86154 0.90354 0.88025 0.06838 0.16782 0.13295 1.17432 0.81417 0.72992 0.64338 0.81907 0.91124 0.90233 0.05013 0.19205 0.11105 1.17430 0.81413 0.72661 0.63401 0.85055 0.90866 0.90102 0.09324 0.15173 0.15235 1.17440 0.81401 0.73677 0.60486 0.89337 0.74429 0.92267 0.12199 0.01509 0.13200 1.17441 0.81423 0.77526 0.25731 0.84745 0.81387 0.88797 -0.06555 0.17021 0.07708 1.17463 0.81371 0.79020 0.39194 0.75073 0.85492 0.85185 0.13476 0.10449 0.08878 1.17430 0.81420 0.74701 0.49984 0.91876 0.83281 0.88814 0.03835 0.24084 0.16881 1.17433 0.81388 0.75016 0.47388 0.82774 0.87805 0.91000 0.13589 -0.06027 -0.24479 1.17445 0.81414 0.75980 0.51143 0.92275 0.77250 0.89676 0.00856 0.20592 0.11489 1.17444 0.81420 0.76922 0.48845 0.87085 0.78680 0.91928 0.13645 0.21321 0.17433 1.17435 0.81424 0.74954 0.51075 0.93310 0.81590 0.87976 0.14691 0.20178 -0.00614 1.17440 0.81398 0.75469 0.56663 0.79336 0.87572 0.93471 0.19202 0.07560 0.14529 1.17441 0.81400 0.75670 0.55973 0.77348 0.89287 0.93365 0.16088 0.12088 0.14010 1.17434 0.81412 0.75034 0.54824 0.81717 0.90421 0.91324 0.18955 0.15915 0.11575 1.17434 0.81412 0.75008 0.56016 0.82497 0.88515 0.92310 0.21086 0.08717 0.13719 1.17458 0.81395 0.78678 0.32619 0.78460 0.72153 0.96506 0.13882 0.04043 -0.08654 0.50936 0.29340 0.51686 0.27912 0.51544 0.27415 0.50950 0.30483 0.51181 0.28034 0.50459 0.22235 0.51700 0.28402 0.51095 0.27129 0.50966 0.27966 0.51712 0.27185 0.51302 0.24932 0.51222 0.26327 0.51448 0.25024 0.51693 0.26829 0.46877 0.16486 0.51610 0.25558 0.51756 0.25126 0.51398 0.25898 0.51525 0.23615 0.50854 0.20615 0.50839 0.22630 0.50826 0.22545 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 F O O N N N 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 -0.190083 -0.461628 -0.245449 -0.085703 -0.147336 -0.108288 -0.351263 -0.355715 -0.400977 -0.376695 -0.347656 -0.406592 -0.159453 0.247755 0.043984 -0.323056 0.341128 -0.181215 -0.347241 -0.220179 -0.326389 -0.326691 -0.386110 -0.367130 0.334610 0.197247 0.204026 0.210401 0.185666 0.207847 0.273065 0.198975 0.217767 0.210674 0.211032 0.237666 0.224507 0.235281 0.214787 0.366368 0.228320 0.231186 0.227046 0.248600 0.285313 0.265314 0.266284 0.00000 -5.67113747e-01 -1.06179093e+00 4.91000339e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4415 -2.6988 1.2480 3.3044 -148.6092 -163.7988 -138.1451 1.4547 9.4534 0.1563 1.5751 -13.6144 12.0392 1.4547 9.4534 0.1563 55.9951 -61.0751 3.9859 41.0182 -23.8038 31.6703 -29.7626 -39.0313 7.5646 -27.1383 -17249.1012 -2152.4778 -1024.0049 -384.9204 331.9315 -151.6841 332.2309 160.6196 198.8200 -3710.3511 -2897.3899 -538.9293 -26.7282 96.1705 13.1406 0 -1150.2751186 4.157E-9 1.062E-5 1.1710841,-10.1219719,8.9508878,1.0815137,7.028382,0.1161942 C01 [X(C19H22F1N3O2)] -0.5671137 -1.0617909 0.4910003 @ 0.000015816 0.000019663 -0.000007530 0.000007179 0.000010439 -0.000006476 0.000004367 0.000023210 0.000023085 0.000005683 0.000012786 0.000012268 0.000001965 -0.000010668 0.000019640 0.000002531 0.000002227 -0.000003822 -0.000008353 0.000008585 0.000009392 -0.000017492 -0.000007531 -0.000008232 0.000001016 0.000003444 -0.000023202 0.000011396 0.000003392 -0.000009248 0.000009439 -0.000006415 0.000008155 -0.000038354 0.000011010 -0.000000598 0.000035965 -0.000035672 -0.000004404 0.000006610 0.000004215 0.000002604 -0.000009716 -0.000022806 -0.000024310 -0.000014163 0.000007057 -0.000009174 -0.000009605 -0.000005111 0.000010960 0.000010875 -0.000002124 -0.000002980 -0.000007550 0.000006771 -0.000007534 0.000001477 0.000001400 0.000003370 0.000008159 0.000009035 -0.000003629 0.000009827 0.000005178 -0.000001429 -0.000001695 -0.000003647 0.000000326 0.000004535 -0.000003765 -0.000006633 -0.000019818 -0.000040857 -0.000004981 0.000001182 -0.000000075 0.000004577 -0.000003601 0.000008153 0.000001837 0.000001554 -0.000002439 -0.000001023 0.000006177 -0.000003902 0.000002615 -0.000002247 0.000006791 0.000001443 0.000000214 0.000007446 0.000003504 0.000003466 -0.000009668 -0.000004069 -0.000003869 -0.000001698 -0.000006266 -0.000002849 -0.000003508 -0.000001946 0.000002289 0.000002494 0.000004519 0.000005440 0.000003836 0.000001361 0.000005087 0.000000749 -0.000000362 -0.000010498 -0.000000072 0.000004083 0.000000830 0.000000006 -0.000000263 -0.000012201 0.000010728 0.000034269 0.000000742 -0.000000926 -0.000003045 0.000000347 0.000008655 0.000000178 0.000001320 0.000002637 -0.000001818 -0.000002513 0.000000325 -0.000000225 -0.000003397 -0.000012527 0.000003613 0.000002039 0.000001376 -0.000007906 0.000000397 -0.000008197 -0.000000695 321.22060319999974 AuxInfo=1/0/N:18,20,16,21,22,23,24,12,19,11,7,8,9,10,17,25,13,14,15,1,6,4,5,2,3/E:(4,5)(6,7)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,15.3,16.3,18.3,19.3,21.2,25.1/rA:47FOO1NNN2CCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s5s7;s5s8;s4;s11;s2s12;s5s6;s3s13;s14;s15;s16;s6;s18s19;s17;s17;s21;s22;s1s23s24;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s16;s2;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000039884 EM64L-G09RevD.01 7-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C19H22FN3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 321.22060319999974 0 1 AuxInfo=1/0/N:18,20,16,21,22,23,24,12,19,11,7,8,9,10,17,25,13,14,15,1,6,4,5,2,3/E:(4,5)(6,7)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,15.3,16.3,18.3,19.3,21.2,25.1/rA:47FOO1NNN2CCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s5s7;s5s8;s4;s11;s2s12;s5s6;s3s13;s14;s15;s16;s6;s18s19;s17;s17;s21;s22;s1s23s24;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s16;s2;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-475.inp" -scrdir="/scratch/" chk=000039884-Freq.chk nprocshared=4 mem=7GB #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 000039884 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 19 16 16 14 14 14 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 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 2 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 (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| 0.000343 0.000071 0.069345 0.025004 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.689860e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2031.3229927877 294 688 294 91 91 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 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 321.22060319999974 AuxInfo=1/0/N:18,20,16,21,22,23,24,12,19,11,7,8,9,10,17,25,13,14,15,1,6,4,5,2,3/E:(4,5)(6,7)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,15.3,16.3,18.3,19.3,21.2,25.1/rA:47FOO1NNN2CCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s5s7;s5s8;s4;s11;s2s12;s5s6;s3s13;s14;s15;s16;s6;s18s19;s17;s17;s21;s22;s1s23s24;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s16;s2;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.983005 0.000000 6.415028 2.639771 0.000000 8.077088 4.375877 4.928346 0.000000 10.420690 6.999129 7.696785 2.888982 0.000000 12.659969 8.619624 9.722816 4.995709 2.354315 0.000000 9.359220 4.680913 5.881052 1.487899 2.480923 4.043277 0.000000 8.526657 5.425565 5.485476 1.483036 2.478805 4.754937 2.424983 0.000000 10.112355 6.194106 7.299999 2.484558 1.478082 2.772877 1.536885 2.888789 0.000000 9.345029 6.793033 6.988419 2.492118 1.471017 3.743274 2.895753 1.543413 2.471464 0.000000 7.425576 3.046568 3.477528 1.486261 4.310422 6.330988 2.483200 2.462403 3.830112 3.826189 0.000000 6.886305 2.468641 3.436732 2.508832 5.288386 7.151588 3.142999 3.809514 4.450270 4.963184 1.542202 0.000000 6.656204 1.455648 2.411570 3.902831 6.727075 8.560896 4.518259 5.033692 5.925233 6.344649 2.586501 1.558596 0.000000 11.731205 8.246245 8.999405 4.266736 1.395483 1.377923 3.689996 3.715725 2.500816 2.530752 5.653465 6.647387 8.069497 0.000000 5.690751 2.447242 1.272794 4.455722 7.332846 9.378843 5.424448 5.255170 6.785876 6.659467 3.061468 2.570905 1.542904 8.694018 0.000000 12.249141 9.293047 9.746275 5.211238 2.488363 2.446071 4.910714 4.311981 3.833467 3.000872 6.560140 7.694248 9.083915 1.435401 9.529574 0.000000 4.201641 3.841971 2.410448 5.025834 7.844151 10.008222 6.171531 5.745537 7.355830 7.007439 3.867881 3.291851 2.642180 9.229882 1.490040 9.986534 0.000000 13.632794 10.522962 11.072103 6.547851 3.745776 2.821200 6.096737 5.685423 4.942908 4.404187 7.887722 9.004864 10.390661 2.447095 10.884657 1.405430 11.378887 0.000000 13.950125 9.894677 11.004834 6.328156 3.603883 1.359382 5.379470 5.974513 4.129653 4.883510 7.650785 8.501723 9.893902 2.356963 10.706060 2.769188 11.348385 2.413385 0.000000 14.463932 10.820323 11.678557 7.055083 4.207954 2.446560 6.318959 6.428413 5.088367 5.215548 8.396055 9.390918 10.783592 2.814429 11.450457 2.447848 12.034384 1.417551 1.411086 0.000000 3.693072 4.457922 3.702325 5.300837 8.020407 10.116799 6.348017 6.199865 7.384333 7.267841 4.379143 3.442322 3.065928 9.411800 2.555330 10.242502 1.423014 11.629059 11.470037 12.222326 0.000000 3.690322 4.942828 2.833205 5.848173 8.543656 10.804469 7.136557 6.268000 8.264451 7.524212 4.750637 4.516059 3.919220 9.895611 2.500346 10.486739 1.424002 11.884558 12.113887 12.670122 2.455810 0.000000 2.414225 5.864083 4.866641 6.294007 8.844277 10.982189 7.415850 7.062471 8.292651 7.985432 5.546261 4.712523 4.472942 10.211793 3.841166 10.950577 2.460479 12.340060 12.318205 13.003697 1.408910 2.836462 0.000000 2.416317 6.242205 4.237156 6.760619 9.319938 11.618440 8.101999 7.117898 9.086521 8.216066 5.842633 5.549033 5.099247 10.657481 3.803965 11.175567 2.462012 12.577335 12.919136 13.423140 2.841202 1.405885 2.475038 0.000000 1.403646 6.591192 5.041404 6.925761 9.431799 11.674248 8.193992 7.451629 9.069902 8.405153 6.147841 5.592717 5.283137 10.779511 4.287197 11.372196 2.797997 12.771671 12.989009 13.557132 2.415348 2.411763 1.406691 1.408289 0.000000 10.086965 4.638745 5.925895 2.159866 2.789473 4.039472 1.119372 2.709777 2.180751 3.312611 2.800334 3.663938 4.804005 3.775856 5.689121 4.941376 6.634032 6.031664 5.278668 6.197791 6.996691 7.545843 8.149761 8.625132 8.862453 0.000000 9.271496 4.274707 5.856054 2.127114 3.422290 4.690764 1.103976 3.386091 2.159929 3.892958 2.696297 2.779960 4.109226 4.560654 5.258004 5.864518 6.024680 6.994181 6.006434 7.079020 6.046078 7.150475 7.161665 8.118962 8.090417 1.796847 0.000000 7.738217 5.598228 5.139612 2.116900 3.421865 5.740130 3.384346 1.106219 3.883871 2.169191 2.657919 3.968341 5.039955 4.600716 4.943163 4.982432 5.231649 6.367707 6.921295 7.253824 5.762968 5.546775 6.500201 6.302849 6.715710 3.721085 4.222087 0.000000 9.293413 5.422992 5.524840 2.163559 2.787590 4.775342 2.717834 1.120356 3.313797 2.177946 2.789397 4.277275 5.316506 3.800137 5.528597 4.319320 6.230337 5.595367 5.903480 6.310273 6.863213 6.702845 7.822276 7.675913 8.158686 2.519884 3.728990 1.801389 0.000000 9.631110 6.490663 7.533373 2.759343 2.124820 3.372746 2.167077 3.330663 1.111430 2.790060 4.104550 4.456324 5.998586 3.095621 6.854666 4.322255 7.229105 5.431132 4.666945 5.600039 7.057344 8.167177 7.840272 8.855544 8.678686 3.092146 2.450699 4.138561 4.027236 0.000000 11.114817 6.693825 8.072676 3.447709 2.092985 2.246236 2.193181 3.863113 1.100354 3.392713 4.663262 5.181931 6.589283 2.555804 7.584986 3.990504 8.251915 4.853150 3.525050 4.690603 8.260105 9.223687 9.214467 10.089264 10.055233 2.490729 2.543654 4.908464 4.088405 1.797925 0.000000 9.868509 7.568597 7.533107 3.428146 2.124471 4.023315 3.864085 2.160015 3.417860 1.101157 4.614763 5.880549 7.174792 2.667972 7.339318 2.584310 7.669133 3.947110 4.952101 4.987890 8.038350 8.023490 8.700156 8.680908 8.977116 4.077099 4.911990 2.503792 2.440895 3.805777 4.202292 0.000000 8.764634 7.118506 7.218194 2.781750 2.128009 4.267174 3.357403 2.173554 2.807215 1.111854 4.113520 5.019438 6.456454 3.123942 6.731049 3.540713 6.857041 4.902709 5.394533 5.722236 6.937316 7.365538 7.499320 7.895101 7.934205 4.042825 4.173110 2.449265 3.090309 2.669159 3.793994 1.793503 0.000000 8.258952 2.656964 3.382158 2.168198 4.612580 6.427643 2.696590 2.885330 4.167850 4.301694 1.117270 2.181857 2.770050 5.844155 3.306952 6.755948 4.424524 8.010937 7.691975 8.451567 5.120911 5.258053 6.375567 6.483555 6.931169 2.552667 2.927315 3.223812 2.767152 4.678825 4.831564 4.981779 4.818919 0.000000 6.731035 3.499247 3.035167 2.100729 4.796365 6.982490 3.399869 2.540066 4.581947 3.984226 1.107568 2.175280 2.862916 6.130955 2.738757 6.846932 3.328752 8.214081 8.276856 8.881575 4.045846 3.946723 5.096059 5.013298 5.472699 3.701400 3.743761 2.256345 2.905706 4.792255 5.511553 4.607576 4.189101 1.789502 0.000000 7.775016 2.634894 4.299965 2.763203 5.198569 6.779934 2.839322 4.205846 4.117536 5.182854 2.186875 1.104745 2.142316 6.484090 3.486796 7.669829 4.273673 8.905443 8.112157 9.126375 4.251488 5.562861 5.504422 6.575474 6.514490 3.355106 2.131299 4.611024 4.616498 4.135403 4.660650 6.175224 5.283633 2.560196 3.095177 0.000000 6.115090 3.426181 3.948322 2.748712 5.415494 7.366277 3.562911 3.995227 4.604486 4.965148 2.170867 1.105571 2.208680 6.796148 2.878675 7.795245 3.068471 9.134656 8.725366 9.577493 2.848085 4.283134 3.947145 5.086170 4.912004 4.317554 3.222201 4.000854 4.700216 4.353383 5.429066 5.908372 4.775096 3.091963 2.492867 1.783356 0.000000 6.527039 2.076408 3.184024 4.686786 7.447520 9.195910 5.182976 5.929621 6.505787 7.136648 3.525722 2.182305 1.108468 8.789156 2.178966 9.868440 2.869071 11.165445 10.534821 11.494478 2.860017 4.249162 4.216803 5.266170 5.214930 5.568719 4.585759 5.949985 6.301547 6.445067 7.113581 8.031001 7.140644 3.793216 3.842027 2.459488 2.502235 0.000000 11.687223 9.283195 9.437380 5.131135 2.781213 3.440243 5.145392 4.014362 4.240415 2.715067 6.420018 7.636155 8.986894 2.214229 9.259765 1.092715 9.619736 2.162120 3.861721 3.433447 9.930048 9.987289 10.560555 10.609203 10.861206 5.231548 6.162877 4.470163 4.072517 4.650491 4.639723 1.968182 3.189973 6.682286 6.530376 7.767707 7.676234 9.813770 0.000000 7.999637 1.000869 2.011017 4.672242 7.292086 8.992859 5.131284 5.497289 6.661516 6.960293 3.250766 3.049123 1.987486 8.522763 2.317233 9.462650 3.802880 10.698278 10.244927 11.080080 4.701959 4.668079 6.068502 6.040786 6.596883 4.972201 4.911214 5.555461 5.370152 7.037339 7.210826 7.622754 7.353065 2.711744 3.454042 3.436955 3.976726 2.761574 9.373545 0.000000 14.135373 11.363153 11.734044 7.352068 4.645109 3.917075 7.036083 6.349964 5.931465 5.070582 8.662040 9.844627 11.208631 3.441965 11.597659 2.165168 12.041686 1.095939 3.418143 2.186558 12.333754 12.445159 12.986606 13.087510 13.326490 6.960690 7.976043 6.906632 6.234075 6.383993 5.917015 4.424034 5.522101 8.792041 8.884870 9.821985 9.947173 12.017812 2.478847 11.477717 0.000000 14.676014 10.288254 11.611888 6.990225 4.433494 2.079360 5.881811 6.805502 4.672669 5.803155 8.263141 8.995202 10.359496 3.323918 11.286582 3.865340 11.982339 3.422574 1.097077 2.185585 12.055231 12.830161 12.942202 13.667259 13.692871 5.746968 6.355439 7.801670 6.720694 5.176474 3.862479 5.969915 6.289846 8.255639 8.982271 8.486610 9.254406 10.936320 4.957740 10.698847 4.349305 0.000000 15.539238 11.839805 12.733949 8.140203 5.299665 3.425845 7.367222 7.506724 6.137030 6.296030 9.469409 10.459428 11.842935 3.907116 12.525518 3.449362 13.124821 2.200843 2.184876 1.093329 13.312554 13.756248 14.090971 14.508490 14.644031 7.204961 8.095782 8.321444 7.349390 6.630364 5.664323 6.018144 6.785831 9.491467 9.960811 10.165881 10.656840 12.548629 4.350398 12.096972 2.549638 2.534056 0.000000 4.569965 4.113975 4.057473 5.082253 7.762661 9.718742 5.922107 6.187527 6.949742 7.194214 4.229668 2.995626 2.717866 9.144199 2.800278 10.095283 2.192412 11.452029 11.075886 11.928609 1.093932 3.453513 2.159637 3.934998 3.404437 6.611980 5.454249 5.936389 6.865613 6.582247 7.738964 8.068531 6.871595 4.962557 4.178660 3.579131 2.381675 2.234114 9.895804 4.580781 12.228118 11.579754 13.008328 0.000000 4.590792 4.957825 2.475732 6.019530 8.665542 10.920739 7.307493 6.275380 8.495546 7.619130 4.849602 4.875957 4.198786 9.978489 2.667571 10.502333 2.167545 11.879721 12.199243 12.699889 3.437379 1.094443 3.930546 2.180394 3.416529 7.568550 7.420438 5.529675 6.542335 8.532525 9.441056 8.015372 7.597474 5.166714 3.967690 5.933922 4.851904 4.712048 9.971438 4.472737 12.399993 12.939681 13.772402 4.346590 0.000000 2.636818 6.546900 5.846616 6.808041 9.219298 11.270148 7.830430 7.654038 8.587001 8.436855 6.207064 5.245128 5.134886 10.561867 4.743467 11.337556 3.462188 12.703988 12.595330 13.317461 2.192469 3.929361 1.093326 3.454425 2.170541 8.652485 7.491571 7.157134 8.491947 8.013061 9.471445 9.202990 7.849837 7.092959 5.874607 5.892921 4.367237 4.716079 10.990160 6.872117 13.371564 13.178271 14.393083 2.512399 5.023584 0.000000 2.640517 7.133487 4.913061 7.549516 10.004368 12.335266 8.941229 7.740909 9.893248 8.813590 6.665051 6.522685 6.072430 11.304607 4.690614 11.713006 3.464147 13.102428 13.607123 14.025079 3.934291 2.191267 3.454697 1.093483 2.172661 9.423868 9.040869 6.837897 8.252038 9.689074 10.920736 9.167958 8.499943 7.261158 5.746577 7.575816 6.090538 6.299922 11.068755 6.829251 13.539659 14.401850 15.099755 5.027950 2.547277 4.338707 0.000000 C19H22FN3O2 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 0 321.22060319999974 AuxInfo=1/0/N:18,20,16,21,22,23,24,12,19,11,7,8,9,10,17,25,13,14,15,1,6,4,5,2,3/E:(4,5)(6,7)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,15.3,16.3,18.3,19.3,21.2,25.1/rA:47FOO1NNN2CCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s4;s5s7;s5s8;s4;s11;s2s12;s5s6;s3s13;s14;s15;s16;s6;s18s19;s17;s17;s21;s22;s1s23s24;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s16;s2;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4455796 0.0695658 0.0644235 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= 18915 NPrTT= 96732 LenC2= 14633 LenP2D= 44982. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 6.78D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 275 276 276 276 276 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1149.90861551184 -1150.03124347421 -0.122627962368 -1150.15982257000 -0.128579095791 -1147.07611527216 3.083707297837 -1149.87995808675 -2.803842814587 -1150.25391359186 -0.373955505112 -1150.27307781132 -0.019164219463 -1150.27454463190 -0.001466820574 -1150.27495722540 -0.000412593503 -1150.27496664350 -0.000009418101 -1150.27509328137 -0.000126637874 -1150.27509309345 0.000000187920 -1150.27509469493 -0.000001601476 -1150.27509749909 -0.000002804162 -1150.27509758159 -0.000000082498 -1150.27509758593 -0.000000004343 -1150.27509758630 -0.000000000365 -1150.27509758629 0.000000000005 -1150.27509758632 -0.000000000029 -1150.27509759 19 1.144685884881e+03 -6.746504403006e+03 2.420220427750e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 281968 IEndB= 281968 NGot= 939524096 MDV= 939345499 LenX= 939345499 LenY= 939258622 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523328 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= 640000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.85D-14 1.00D-09 XBig12= 4.88D+02 1.17D+01. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.85D-14 1.00D-09 XBig12= 1.48D+02 2.25D+00. 141 vectors produced by pass 2 Test12= 1.85D-14 1.00D-09 XBig12= 5.81D-01 7.23D-02. 141 vectors produced by pass 3 Test12= 1.85D-14 1.00D-09 XBig12= 2.20D-04 9.49D-04. 93 vectors produced by pass 4 Test12= 1.85D-14 1.00D-09 XBig12= 4.95D-08 3.14D-05. 8 vectors produced by pass 5 Test12= 1.85D-14 1.00D-09 XBig12= 6.29D-12 2.00D-07. 3 vectors produced by pass 6 Test12= 1.85D-14 1.00D-09 XBig12= 2.32D-15 5.11D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 668 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 237.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 308.290 31.419 211.247 1.123 -12.316 192.878 464.002 87.416 411.960 5.548 -18.344 409.408 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6246.600S Sun May 7 14:47:32 2017 -24.29907 -18.78365 -18.75674 -14.01732 -13.99418 -13.98054 -10.02233 -10.01114 -9.97069 -9.96896 -9.95229 -9.95049 -9.94684 -9.94574 -9.94540 -9.93507 -9.92602 -9.92588 -9.92371 -9.91826 -9.91698 -9.91316 -9.90881 -9.90317 -9.89500 -1.12887 -0.98236 -0.92562 -0.88772 -0.85004 -0.82116 -0.82060 -0.73657 -0.72062 -0.71959 -0.71294 -0.69730 -0.68814 -0.65018 -0.61838 -0.59825 -0.59441 -0.58858 -0.56169 -0.55140 -0.54240 -0.52304 -0.50551 -0.50307 -0.48356 -0.48011 -0.45899 -0.44635 -0.43887 -0.43627 -0.42832 -0.42771 -0.41821 -0.41710 -0.41612 -0.41143 -0.40401 -0.40001 -0.39415 -0.38676 -0.38314 -0.37578 -0.37041 -0.36080 -0.35609 -0.35058 -0.34285 -0.34060 -0.33060 -0.32811 -0.32610 -0.32105 -0.31476 -0.31185 -0.30433 -0.29674 -0.28687 -0.26803 -0.25821 -0.25414 -0.24313 -0.23675 -0.22265 -0.19527 -0.17294 -0.16530 -0.12057 -0.07676 -0.04656 -0.03113 -0.02155 0.02643 0.05317 0.06483 0.07151 0.07982 0.08433 0.09121 0.09596 0.09764 0.10329 0.10582 0.11296 0.11783 0.12297 0.12584 0.12755 0.12912 0.13364 0.13709 0.13953 0.14419 0.14948 0.15348 0.15831 0.16009 0.17085 0.17288 0.17788 0.18051 0.18210 0.18897 0.19522 0.20085 0.20404 0.21013 0.21443 0.21879 0.22512 0.22807 0.23476 0.23776 0.24456 0.24971 0.25636 0.26408 0.27105 0.27241 0.27797 0.28263 0.29176 0.29610 0.29960 0.30427 0.30787 0.31253 0.31403 0.32624 0.33243 0.33506 0.33786 0.34253 0.34547 0.34870 0.35072 0.35243 0.35870 0.36013 0.36938 0.37469 0.37922 0.38658 0.38849 0.39033 0.39560 0.39674 0.40001 0.40594 0.41055 0.41827 0.42518 0.42994 0.43899 0.44067 0.44745 0.45689 0.46699 0.47091 0.47440 0.48459 0.48632 0.49632 0.50404 0.51425 0.52203 0.54136 0.55344 0.57018 0.57709 0.58318 0.59300 0.59790 0.60477 0.60793 0.62108 0.63453 0.64694 0.66127 0.67330 0.69076 0.70885 0.72016 0.73141 0.74946 0.76748 0.77359 0.79693 0.81246 0.82423 0.84151 0.84975 0.85663 0.85952 0.87021 0.87817 0.89209 0.89684 0.90288 0.91036 0.92108 0.93173 0.93593 0.94152 0.94877 0.95185 0.95975 0.97265 0.97967 0.98535 1.00170 1.01580 1.02024 1.02637 1.05222 1.05861 1.08208 1.09343 1.10138 1.11304 1.12108 1.13253 1.14451 1.16301 1.18017 1.18535 1.20241 1.20516 1.22367 1.25050 1.26510 1.28743 1.31889 1.32379 1.33215 1.40165 1.41076 1.44048 1.46949 1.51412 1.56949 1.57202 1.70106 1.73825 1.90660 22.26040 22.32371 22.44567 22.50235 22.50592 22.53012 22.53587 22.55475 22.55891 22.57202 22.59959 22.62398 22.63998 22.64621 22.65753 22.66536 22.67773 22.73860 22.73999 31.51832 31.54833 31.58810 41.53156 41.53972 52.96507 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 F O O N N N 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 -0.190087 -0.461667 -0.245521 -0.085544 -0.147260 -0.108111 -0.351560 -0.355555 -0.400758 -0.376822 -0.347760 -0.406715 -0.159261 0.247390 0.044166 -0.323098 0.340968 -0.181184 -0.347142 -0.220185 -0.326364 -0.326703 -0.386011 -0.367185 0.334612 0.197231 0.204092 0.210371 0.185662 0.207813 0.273077 0.198985 0.217805 0.210671 0.211017 0.237679 0.224511 0.235255 0.214770 0.366346 0.228311 0.231191 0.227033 0.248614 0.285325 0.265296 0.266299 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 F O O N N N C C C C C C C C C C C C C C C C C C C -0.190087 -0.095321 -0.245521 -0.085544 -0.147260 -0.108111 0.049763 0.040478 0.080132 0.039968 0.073929 0.055474 0.075994 0.247390 0.044166 -0.108328 0.340968 0.047128 -0.115951 0.006848 -0.077750 -0.041378 -0.120715 -0.100886 0.334612 0.00000 -6.08266365e-01 -1.14638409e+00 7.85861147e-02 3.08290085e+02 3.14188929e+01 2.11246821e+02 1.12294582e+00 -1.23164437e+01 1.92878195e+02 -15.7383 -8.3593 -3.3494 -0.0006 0.0004 0.0006 4.7776 11.5103 17.3531 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -12.5330 11.2925 16.9530 43.1732 48.2203 53.7864 73.6867 84.8820 106.0677 131.6513 136.7790 145.3018 175.8423 207.7276 247.0725 251.6310 281.3828 296.1033 307.6869 317.6585 345.7272 370.6864 379.5193 408.8225 410.1247 413.2660 454.3841 460.2815 470.7259 472.9668 481.7558 509.2074 512.5935 561.2789 587.3320 610.6711 623.8149 627.7820 679.0200 726.2189 730.1156 733.5958 758.5508 767.9058 775.5702 795.1584 814.2759 826.6897 840.6021 845.6647 859.0748 889.3728 928.3107 940.1853 942.8766 952.2514 957.8211 974.8072 976.0272 988.1131 1002.0477 1005.1263 1011.4756 1042.1811 1050.5105 1056.6416 1073.3628 1083.7893 1093.6001 1104.5748 1109.4125 1135.1054 1141.3780 1158.2104 1169.7746 1177.6877 1199.5609 1202.4612 1208.2808 1224.8366 1241.9000 1250.2675 1262.2236 1275.4476 1288.8734 1295.1234 1301.1408 1303.1233 1326.3766 1330.1402 1338.0823 1350.9595 1364.6803 1366.0057 1372.0587 1388.6931 1391.0220 1397.1765 1414.1724 1424.8483 1448.6597 1454.3530 1457.2251 1463.9250 1468.4021 1480.5450 1486.0113 1492.8308 1551.2580 1552.4088 1596.2798 1598.2386 1609.0743 2854.2901 2869.4216 2890.8927 2944.6390 2950.8566 2981.0844 3008.6769 3011.1892 3029.4214 3051.9632 3072.8407 3086.9949 3096.7776 3117.6567 3133.9156 3159.0327 3159.9925 3164.4232 3176.2520 3180.4897 3183.5242 3404.3311 3.9130 6.7889 5.5286 5.1479 4.6173 3.4105 3.8554 6.1209 7.7338 5.4805 6.0602 3.7289 3.4134 2.9205 3.1371 2.4979 5.9314 3.3348 3.4687 5.2938 4.1941 3.5583 6.3316 3.3898 2.3799 2.6795 3.9960 1.8030 3.1376 2.7791 2.7109 2.7966 2.4413 4.9341 6.6545 4.2036 7.1014 2.7513 4.0414 1.7099 4.4161 4.4334 3.0519 2.4312 1.5058 5.1502 2.0850 1.5261 1.5622 1.4026 1.8363 3.4549 3.9733 2.3433 1.4225 4.1013 1.4515 3.5920 1.3214 1.3591 2.5045 2.5322 2.5401 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