Gaussian 09 GINC-KIMIK2133 CBGUSER 000037656 EM64L-G09RevD.01 6-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 296.2374999999998 0 1 AuxInfo=1/0/N:10,24,22,23,18,19,16,17,12,13,11,8,14,15,20,21,5,9,6,7,4,3,2,1/E:(3,4)(7,8)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,18.3,19.3,20.3/rA:50ONNCCC3C3CC3CCC3C3CCC3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s2s6;s2;s4;s4;s3s8;s6;s7;s3;s3;s9;s9;s12;s13s18;s1s14;s1s15;s16;s17;s22s23;s5;s5;s8;s8;s10;s10;s10;s11;s11;s12;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s20;s21;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12857.inp" -scrdir="/scratch/" chk=000037656.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000037656 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 3 3 3 4 4 4 4 5 5 6 6 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 20 21 5 7 8 11 14 15 5 6 9 10 25 26 7 12 13 11 27 28 16 17 29 30 31 32 33 18 34 19 35 20 36 37 21 38 39 22 40 23 41 19 42 43 44 45 46 47 24 48 24 49 50 1.428 1.4282 1.4623 1.3837 1.4405 1.4614 1.4694 1.4696 1.5739 1.52 1.536 1.5432 1.0985 1.0965 1.402 1.3892 1.3876 1.5257 1.0974 1.0935 1.3915 1.3914 1.0978 1.0963 1.0962 1.0988 1.095 1.3939 1.0848 1.3981 1.0846 1.526 1.0977 1.0927 1.5261 1.096 1.0979 1.3948 1.0854 1.395 1.084 1.4009 1.0864 1.0867 1.097 1.0949 1.0947 1.0968 1.3947 1.0861 1.395 1.0862 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 20 5 5 7 11 11 14 5 5 5 6 6 9 2 2 2 4 4 25 4 4 7 2 2 6 2 2 2 11 11 27 4 4 16 4 4 4 29 29 30 3 3 3 8 8 32 6 6 18 7 7 19 3 3 3 20 20 36 3 3 3 21 21 38 9 9 22 9 9 23 12 12 19 13 13 18 1 1 1 14 14 44 1 1 1 15 15 46 16 16 24 17 17 24 22 22 23 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 21 7 8 8 14 15 15 6 9 10 9 10 10 4 25 26 25 26 26 7 12 12 6 13 13 11 27 28 27 28 28 16 17 17 29 30 31 30 31 31 8 32 33 32 33 33 18 34 34 19 35 35 20 36 37 36 37 37 21 38 39 38 39 39 22 40 40 23 41 41 19 42 42 18 43 43 14 44 45 44 45 45 15 46 47 46 47 47 24 48 48 24 49 49 23 50 50 110.8206 108.0744 122.641 124.6932 110.7984 110.7981 110.0319 100.2999 111.9395 108.1738 111.4119 109.3967 114.6337 107.1148 108.3187 110.9504 110.8563 112.7138 106.84 110.0335 128.3447 121.6168 111.9114 128.3026 119.7765 110.1766 110.7344 106.6034 111.3803 111.1462 106.6454 119.7467 119.752 120.5013 111.2712 112.3076 111.3794 106.0987 107.1436 108.3561 110.1703 111.2051 109.1168 109.7936 110.1751 106.3082 118.4213 121.2547 120.3238 119.1083 121.9197 118.9673 109.8302 110.5591 112.5579 109.583 105.6059 108.5615 109.8472 110.3618 110.2622 108.8734 109.3875 108.0705 119.7508 122.0443 118.2049 119.7418 123.1291 117.1291 120.4005 119.8774 119.722 120.6755 119.7073 119.6172 110.3698 109.4793 107.6231 111.713 109.9437 107.5874 110.3868 107.6885 109.4922 109.9064 111.6485 107.5984 120.0055 120.008 119.9865 119.9995 120.0453 119.9552 120.0011 120.0011 119.9978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 21 21 21 20 20 20 7 7 7 8 8 8 5 5 8 8 5 5 5 7 7 7 14 14 14 15 15 15 11 11 11 15 15 15 11 11 11 14 14 14 6 6 6 9 9 9 10 10 10 5 5 9 9 10 10 5 5 6 6 10 10 5 5 5 6 6 6 9 9 9 4 4 12 12 4 4 7 7 2 2 6 6 2 2 2 27 27 27 28 28 28 4 4 17 17 4 4 16 16 6 6 34 34 7 7 35 35 3 3 3 36 36 36 37 37 37 3 3 3 38 38 38 39 39 39 9 9 40 40 9 9 41 41 12 12 42 42 16 16 48 48 17 17 49 49 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 23 23 23 23 20 20 20 21 21 21 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 12 12 12 12 13 13 13 13 11 11 11 11 11 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 19 19 19 19 24 24 24 24 24 24 24 24 14 44 45 15 46 47 4 25 26 4 25 26 6 13 6 13 11 27 28 11 27 28 8 32 33 8 32 33 20 36 37 20 36 37 21 38 39 21 38 39 2 25 26 2 25 26 2 25 26 7 12 7 12 7 12 16 17 16 17 16 17 29 30 31 29 30 31 29 30 31 2 13 2 13 18 34 18 34 19 35 19 35 3 32 33 3 32 33 3 32 33 22 40 22 40 23 41 23 41 19 42 19 42 18 43 18 43 1 44 45 1 44 45 1 44 45 1 46 47 1 46 47 1 46 47 24 48 24 48 24 49 24 49 13 43 13 43 23 50 23 50 22 50 22 50 59.7739 -63.5881 179.7549 -59.7264 -179.712 63.5746 16.1105 -103.5167 139.513 173.0456 53.4184 -63.552 -10.6656 170.4739 -167.0102 14.1293 125.8105 -110.5205 5.1051 -81.1242 42.5448 158.1703 61.5524 -60.4177 -177.3704 -176.02 62.0098 -54.9428 179.5282 58.478 -63.119 56.6556 -64.3946 174.0084 -179.4827 60.4649 -58.8556 -56.6099 -176.6623 64.0172 -14.7916 103.1933 -137.1001 103.4519 -138.5632 -18.8566 -129.3063 -11.3213 108.3853 8.8911 -171.9268 -109.7396 69.4425 122.4736 -58.3443 -51.4009 128.5699 60.0069 -120.0224 -175.0854 4.8853 54.3596 173.134 -65.1189 -54.0069 64.7675 -173.4854 -179.9682 -61.1938 60.5533 0.4643 179.4341 -178.7824 0.1873 -179.4498 0.4149 -0.3522 179.5126 178.8937 -1.9019 0.1117 179.3161 179.2499 -57.948 58.8075 55.9569 178.7591 -64.4855 -62.8106 59.9915 176.747 179.9915 -0.0383 0.021 179.9912 -179.9823 0.0915 -0.0118 -179.938 0.2214 -179.8807 -179.6447 0.2532 -0.2389 179.7504 -179.467 0.5223 -58.0364 64.0184 -176.6096 63.5994 -174.3458 -54.9738 -179.6464 -57.5916 61.7804 57.9381 176.5791 -64.1009 178.891 -62.468 56.852 -63.2161 55.4249 174.7449 -0.0208 179.9866 -179.9921 0.0153 0.0024 -179.9739 179.933 -0.0433 0.0711 -179.9182 -179.8269 0.1837 0.0116 179.9989 -179.9959 -0.0085 -0.0024 -179.9897 179.9739 -0.0134 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 300 300 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 50 50 50 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= 19306 NPrTT= 97602 LenC2= 16421 LenP2D= 50991. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 5.30D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 300 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00124 0.00301 0.00411 0.00501 0.00659 0.00757 0.00900 0.01008 0.01053 0.01400 0.01432 0.01451 0.01618 0.02083 0.02095 0.02121 0.02126 0.02155 0.02157 0.02158 0.02159 0.02165 0.02175 0.02182 0.02193 0.02204 0.02207 0.02233 0.02311 0.03308 0.04140 0.04260 0.04333 0.04491 0.04543 0.05021 0.05166 0.05343 0.05486 0.05552 0.05577 0.05593 0.05667 0.05774 0.05827 0.06320 0.06336 0.08316 0.08644 0.08804 0.08958 0.09040 0.09119 0.09309 0.09372 0.09629 0.10860 0.11553 0.11666 0.12608 0.12638 0.12874 0.13365 0.15098 0.15779 0.15972 0.15999 0.16000 0.16000 0.16000 0.16003 0.16010 0.16025 0.16033 0.16050 0.16227 0.16383 0.18384 0.18857 0.21468 0.21868 0.21981 0.22006 0.22011 0.22639 0.23007 0.23575 0.24188 0.24546 0.24925 0.25380 0.28047 0.28430 0.28501 0.29311 0.29626 0.29962 0.30103 0.33565 0.33841 0.33905 0.33927 0.33932 0.33954 0.34025 0.34037 0.34076 0.34101 0.34129 0.34137 0.34220 0.34262 0.34276 0.34368 0.34485 0.34887 0.34973 0.35159 0.35205 0.35241 0.35262 0.35264 0.35363 0.35414 0.35436 0.35652 0.36017 0.36941 0.38920 0.39837 0.40082 0.40240 0.42324 0.42629 0.42840 0.44726 0.45705 0.45937 0.46395 0.46477 0.46904 0.47045 0.47182 0.50627 RFO step: Lambda=-3.27364143D-07. 1 2 3 0.00207341 0.00000256 0.00000000 0.00000153 0.00000132 0.00000132 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 2.78053 2.78312 2.80027 2.64423 2.75965 2.79857 2.81043 2.81110 2.99742 2.91422 2.92830 2.92525 2.10344 2.08818 2.69222 2.64612 2.67594 2.93260 2.09520 2.09046 2.68715 2.68029 2.08549 2.08771 2.08988 2.11564 2.09056 2.68795 2.07217 2.67844 2.06982 2.90685 2.11671 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-0.00016 -0.00014 -0.00018 -0.00003 -0.00004 -0.00007 0.00001 -0.00002 -0.00004 -0.00004 0.00014 0.00014 0.00008 0.00008 0.00015 0.00014 0.00001 -0.00009 0.00004 -0.00006 0.00003 0.00013 0.00003 0.00013 2.78057 2.78328 2.80020 2.64408 2.75962 2.79859 2.81047 2.81136 2.99747 2.91433 2.92834 2.92518 2.10337 2.08813 2.69228 2.64605 2.67596 2.93268 2.09516 2.09039 2.68730 2.68022 2.08548 2.08771 2.08988 2.11561 2.09055 2.68799 2.07216 2.67845 2.06980 2.90681 2.11661 2.08934 2.90465 2.09101 2.11506 2.66565 2.07032 2.67396 2.06876 2.67324 2.06923 2.07221 2.10057 2.08370 2.08353 2.10047 2.67360 2.07148 2.66804 2.07168 2.07086 1.90990 1.92668 2.14509 2.17774 1.97535 1.96006 1.91785 1.77190 1.91464 1.91967 1.93709 1.94391 1.96693 1.83912 1.92722 1.94424 1.91833 1.94703 1.88812 1.91814 2.26306 2.10177 1.92651 2.24633 2.11032 1.95553 1.93440 1.89124 1.89112 1.92402 1.86557 2.08499 2.13789 2.05956 1.91382 1.94460 1.95017 1.88324 1.88243 1.88726 1.96368 1.96234 1.88516 1.90126 1.88230 1.86474 2.08414 2.10175 2.09727 2.05946 2.12128 2.10244 1.92199 1.93910 1.91410 1.90573 1.89852 1.88357 1.92140 1.90004 1.94616 1.90942 1.90123 1.88500 2.11399 2.08241 2.08670 2.11206 2.09914 2.07196 2.09122 2.09660 2.09536 2.11944 2.07762 2.08613 1.94307 1.91486 1.84159 1.90968 1.93905 1.91463 1.93924 1.84195 1.91374 1.94095 1.91188 1.91502 2.09953 2.08953 2.09410 2.10065 2.08811 2.09443 2.08058 2.10168 2.10091 1.01097 -1.10552 3.11634 -1.01471 -3.12047 1.10129 0.26984 -1.80078 2.38397 -3.13611 1.07644 -1.02198 -0.16899 2.98054 -3.04022 0.10931 1.90999 -2.25842 -0.21659 -1.53439 0.58039 2.62222 1.30352 -0.85096 -2.90408 -2.79559 1.33311 -0.72001 -3.07998 1.08950 -0.99132 0.99655 -1.11716 3.08521 3.06581 0.97288 -1.10507 -1.00211 -3.09505 1.11020 -0.25379 1.82278 -2.36610 1.79640 -2.41021 -0.31591 -2.31390 -0.23733 1.85698 0.16683 -2.99762 -1.86703 1.25170 2.20939 -0.95507 -1.21650 1.88301 0.72750 -2.45617 2.92148 -0.26219 1.07353 -3.12596 -1.01268 -0.87698 1.20671 -2.96319 -3.06727 -0.98357 1.12970 -0.01079 3.12359 -3.13197 0.00241 -3.12349 0.01069 -0.00683 3.12735 3.13604 -0.00954 0.00312 3.14072 3.06792 -1.02710 0.99067 0.92836 3.11652 -1.14889 -1.10757 1.08059 3.09837 3.09727 -0.05893 -0.00412 3.12286 -3.10042 0.04769 -0.00032 -3.13540 0.00571 -3.14050 -3.12849 0.00849 -0.00424 3.13803 3.14131 0.00038 -1.01205 1.10746 -3.05912 1.12150 -3.04217 -0.92556 -3.11013 -0.99062 1.12598 1.02080 3.06709 -1.09628 3.10805 -1.12885 0.99096 -1.11821 0.92808 3.04789 0.00406 3.13801 -3.12288 0.01106 0.00486 -3.13502 3.14004 0.00016 -0.00013 3.14079 -3.13711 0.00381 0.00052 3.13597 -3.13340 0.00204 -0.00492 -3.14037 3.13495 -0.00050 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000181 0.000022 0.007608 0.002073 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.622510e-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 1 1 2 2 2 3 3 3 4 4 4 4 5 5 6 6 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 20 21 5 7 8 11 14 15 5 6 9 10 25 26 7 12 13 11 27 28 16 17 29 30 31 32 33 18 34 19 35 20 36 37 21 38 39 22 40 23 41 19 42 43 44 45 46 47 24 48 24 49 50 1.4714 1.4728 1.4818 1.3993 1.4603 1.4809 1.4872 1.4876 1.5862 1.5421 1.5496 1.548 1.1131 1.105 1.4247 1.4003 1.416 1.5519 1.1087 1.1062 1.422 1.4183 1.1036 1.1048 1.1059 1.1195 1.1063 1.4224 1.0965 1.4174 1.0953 1.5382 1.1201 1.1056 1.5371 1.1065 1.1193 1.4107 1.0956 1.415 1.0948 1.4147 1.095 1.0966 1.1116 1.1027 1.1026 1.1116 1.4148 1.0962 1.4119 1.0963 1.0959 -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 = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 20 5 5 7 11 11 14 5 5 5 6 6 9 2 2 2 4 4 25 4 4 7 2 2 6 2 2 2 11 11 27 4 4 16 4 4 4 29 29 30 3 3 3 8 8 32 6 6 18 7 7 19 3 3 3 20 20 36 3 3 3 21 21 38 9 9 22 9 9 23 12 12 19 13 13 18 1 1 1 14 14 44 1 1 1 15 15 46 16 16 24 17 17 24 22 22 23 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 21 7 8 8 14 15 15 6 9 10 9 10 10 4 25 26 25 26 26 7 12 12 6 13 13 11 27 28 27 28 28 16 17 17 29 30 31 30 31 31 8 32 33 32 33 33 18 34 34 19 35 35 20 36 37 36 37 37 21 38 39 38 39 39 22 40 40 23 41 41 19 42 42 18 43 43 14 44 45 44 45 45 15 46 47 46 47 47 24 48 48 24 49 49 23 50 50 109.4229 110.3755 122.8684 124.7703 113.1863 112.3036 109.8884 101.5162 109.6879 109.9944 111.0077 111.3773 112.6903 105.3692 110.4172 111.3987 109.9196 111.5609 108.1764 109.9011 129.6615 120.4249 110.379 128.708 120.9114 112.0478 110.8311 108.3621 108.3517 110.2339 106.8905 119.4905 122.4572 118.0091 109.648 111.4187 111.7404 107.9045 107.8568 108.1288 112.5084 112.4395 108.0048 108.9416 107.8487 106.8364 119.4119 120.4183 120.1685 117.9992 121.5438 120.4567 110.1231 111.1038 109.6703 109.1815 108.7824 107.9208 110.0864 108.8676 111.5143 109.4046 108.9238 107.999 121.1189 119.3122 119.5638 121.0111 120.2782 118.7097 119.816 120.1283 120.0552 121.4353 119.039 119.5257 111.3268 109.7134 105.5202 109.4209 111.1001 109.6924 111.1064 105.542 109.6546 111.2038 109.5453 109.7164 120.2943 119.7205 119.9838 120.3562 119.6404 120.0033 119.2094 120.4148 120.3749 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 21 21 21 20 20 20 7 7 7 8 8 8 5 5 8 8 5 5 5 7 7 7 14 14 14 15 15 15 11 11 11 15 15 15 11 11 11 14 14 14 6 6 6 9 9 9 10 10 10 5 5 9 9 10 10 5 5 6 6 10 10 5 5 5 6 6 6 9 9 9 4 4 12 12 4 4 7 7 2 2 6 6 2 2 2 27 27 27 28 28 28 4 4 17 17 4 4 16 16 6 6 34 34 7 7 35 35 3 3 3 36 36 36 37 37 37 3 3 3 38 38 38 39 39 39 9 9 40 40 9 9 41 41 12 12 42 42 16 16 48 48 17 17 49 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 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 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 23 23 23 20 20 20 21 21 21 5 5 5 5 5 5 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 12 12 12 12 13 13 13 13 11 11 11 11 11 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 19 19 19 19 24 24 24 24 24 24 24 14 44 45 15 46 47 4 25 26 4 25 26 6 13 6 13 11 27 28 11 27 28 8 32 33 8 32 33 20 36 37 20 36 37 21 38 39 21 38 39 2 25 26 2 25 26 2 25 26 7 12 7 12 7 12 16 17 16 17 16 17 29 30 31 29 30 31 29 30 31 2 13 2 13 18 34 18 34 19 35 19 35 3 32 33 3 32 33 3 32 33 22 40 22 40 23 41 23 41 19 42 19 42 18 43 18 43 1 44 45 1 44 45 1 44 45 1 46 47 1 46 47 1 46 47 24 48 24 48 24 49 24 49 13 43 13 43 23 50 23 50 22 50 22 57.9373 -63.3322 178.5685 -58.1563 -178.8042 63.086 15.5503 -103.092 136.6849 -179.809 61.5487 -58.6744 -9.7456 170.722 -174.032 6.4355 109.4783 -129.3541 -12.3643 -88.1158 33.0519 150.0417 74.7165 -48.7388 -166.3666 -160.1346 76.4101 -41.2176 -176.4687 62.4341 -56.79 57.0901 -64.0072 176.7688 175.6499 55.7287 -63.3308 -57.4122 -177.3335 63.6071 -14.6193 104.3553 -135.648 102.8632 -138.1622 -18.1655 -132.6531 -13.6785 106.3182 9.603 -171.7047 -106.919 71.7734 126.635 -54.6726 -69.7107 107.854 41.6689 -140.7664 167.3857 -15.0496 61.5203 -179.0926 -58.0111 -50.2308 69.1563 -169.7622 -175.7476 -56.3605 64.721 -0.609 178.9658 -179.4416 0.1332 -178.9623 0.617 -0.3882 179.191 179.6697 -0.5481 0.1805 179.9628 175.845 -58.7714 56.8367 53.2582 178.6418 -65.7501 -63.3904 61.9933 177.6014 177.4348 -3.3995 -0.2377 178.928 -177.6178 2.7659 -0.0189 -179.6351 0.3288 -179.9318 -179.2515 0.4879 -0.2397 179.7983 179.9756 0.0136 -57.9842 63.456 -175.2773 64.2561 -174.3037 -53.037 -178.2004 -56.7602 64.5064 58.4982 175.7445 -62.8081 178.0936 -64.6601 56.7872 -64.0607 53.1856 174.633 0.2348 179.7984 -178.9288 0.6348 0.2805 -179.6212 179.9026 0.0009 -0.0122 179.9497 -179.7518 0.2101 0.0296 179.683 -179.5329 0.1205 -0.2837 -179.9373 179.6176 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 296.2374999999998 AuxInfo=1/0/N:10,24,22,23,18,19,16,17,12,13,11,8,14,15,20,21,5,9,6,7,4,3,2,1/E:(3,4)(7,8)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,18.3,19.3,20.3/rA:50ONNCCC3C3CC3CCC3C3CCC3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s2s6;s2;s4;s4;s3s8;s6;s7;s3;s3;s9;s9;s12;s13s18;s1s14;s1s15;s16;s17;s22s23;s5;s5;s8;s8;s10;s10;s10;s11;s11;s12;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s20;s21;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.425293 0.000000 2.846379 3.715080 0.000000 8.725872 2.443374 6.109218 0.000000 7.334521 1.462324 4.842214 1.573871 0.000000 8.633797 2.308292 5.842745 1.519964 2.375462 0.000000 7.364101 1.383690 4.535731 2.395008 2.304023 1.402039 0.000000 5.116045 1.440465 2.449698 3.828736 2.546690 3.678631 2.501694 0.000000 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4.407813 5.126347 5.168259 5.886311 6.842327 2.859273 5.231617 6.744614 5.636109 6.916507 8.530881 8.529592 2.450559 2.452544 6.702458 7.261658 10.026589 10.026128 1.414796 1.411907 0.000000 7.870449 2.141410 5.280047 2.226649 1.113094 3.054591 2.997615 2.909197 3.418534 2.544891 4.185963 4.345830 4.277480 5.430663 6.596530 4.253280 4.213978 5.308972 5.268239 6.806585 7.754272 5.502439 5.476774 6.028596 0.000000 7.298709 2.147502 4.793595 2.241700 1.105015 3.294094 3.220287 2.901741 2.580155 3.220326 3.551324 4.652037 4.560257 4.927390 5.896293 3.058192 3.396777 5.664788 5.614251 6.439319 7.197218 4.100014 4.363496 4.662435 1.796499 0.000000 5.407391 2.124490 2.710556 4.481338 3.365709 4.049716 2.726653 1.108732 5.491644 5.448247 2.172796 5.114627 2.869517 3.499885 3.972216 5.462285 6.768744 5.194139 4.244797 4.555322 4.918451 6.691732 7.800251 7.773897 3.502059 3.888964 0.000000 5.289212 2.091445 2.816730 4.140231 2.631824 4.349307 3.363035 1.106223 4.999870 5.027931 2.195333 5.667363 4.116999 2.894907 4.257386 5.137934 6.067410 6.149740 5.493566 4.213362 5.229179 6.267645 7.055644 7.148781 2.633256 2.759322 1.779247 0.000000 10.104435 3.657079 7.347728 2.182424 2.807677 2.718292 3.538267 4.837893 3.524494 1.103596 6.127951 3.335456 4.637657 7.739152 8.569014 4.717870 4.031763 4.472731 5.003097 9.094649 9.798104 5.968053 5.444086 6.279009 2.450576 3.672659 5.135324 4.883977 0.000000 11.074712 4.493667 8.273632 2.205848 3.544577 2.895996 4.178075 5.877456 2.823272 1.104769 6.900893 3.105484 5.285939 8.746786 9.333662 4.110666 2.924034 4.471141 5.379094 10.199225 10.697537 5.123592 4.230978 5.180913 3.638536 4.150170 6.335989 6.055570 1.785522 0.000000 10.289568 4.150156 7.669998 2.210766 2.811501 3.517088 4.408298 5.323444 2.893919 1.105919 6.402526 4.307337 5.730947 7.853226 8.855003 4.281454 2.852333 5.647088 6.229969 9.292529 10.140306 5.279278 4.205976 5.257150 2.603477 3.161221 5.931069 5.187410 1.785912 1.789943 0.000000 4.597462 2.745151 2.170784 4.573379 3.455145 4.697797 3.753730 2.188519 4.695645 5.937060 1.119550 5.910120 4.361583 2.700558 2.900098 4.141947 5.806561 6.320446 5.652260 4.163556 4.294171 4.881643 6.361018 5.964654 4.169840 3.086624 3.095831 2.539025 6.195803 6.772543 6.156541 0.000000 4.816796 2.707570 2.104717 4.810296 3.982653 4.340626 3.118674 2.164382 5.146272 6.223819 1.106276 5.299477 3.141612 3.401768 2.553929 4.473235 6.469839 5.316971 4.378499 4.580549 3.997699 5.361690 7.118214 6.647634 4.713120 4.080241 2.514708 3.088572 6.324198 6.946728 6.728190 1.787371 0.000000 10.941577 4.490555 8.039634 2.949661 4.359446 2.172093 3.448522 5.883491 3.393028 3.143958 6.648498 1.096544 3.957713 8.923758 8.827186 3.898796 4.129085 2.189360 3.449321 10.315349 10.229628 4.929413 5.112876 5.465177 4.848107 5.130082 6.115482 6.504460 3.398747 2.647425 4.179541 6.733324 6.274737 0.000000 6.773223 2.868485 4.081817 4.625596 4.272248 3.471418 2.197200 2.907856 5.493646 5.715425 3.298368 3.956495 1.095302 5.351539 4.725419 5.198813 6.898988 3.460305 2.186883 6.333200 5.815961 6.399803 7.847990 7.641251 4.741010 4.988550 2.397256 3.943180 5.464910 6.270818 6.536234 4.163421 2.695347 5.052974 0.000000 2.774637 4.775368 2.160112 6.716501 5.308029 6.998132 5.959621 3.657355 6.936670 7.861252 2.783393 8.277172 6.451879 1.120115 2.740638 6.532045 7.862251 8.648785 7.831566 2.180153 3.308631 7.123173 8.366179 8.031584 5.630323 4.799402 4.251687 3.359089 7.989253 8.828396 7.861799 2.539632 3.697643 9.118270 5.980413 0.000000 3.426950 4.122933 2.130999 6.218182 4.685788 6.440562 5.338052 2.809689 6.827849 7.154938 2.711118 7.736510 5.822240 1.105613 3.397640 6.720889 7.815708 8.087171 7.239069 2.164191 3.855559 7.605622 8.594869 8.504647 4.703701 4.461087 3.151426 2.208806 7.054238 8.193640 7.183978 2.960212 3.757031 8.612165 5.327984 1.799767 0.000000 3.431196 4.914358 2.121758 7.097153 6.179173 6.574858 5.296048 3.983728 7.355842 8.497812 2.674639 7.412499 4.954751 3.392122 1.106522 6.530439 8.635482 7.179506 6.035656 3.856035 2.171952 7.174392 9.137515 8.486447 6.803985 6.159609 3.994193 4.658488 8.544337 9.233542 8.967432 3.256793 2.289097 8.419012 4.156580 3.753454 4.230522 0.000000 2.764670 5.229766 2.164935 7.247069 6.186384 7.094034 5.956319 4.285258 7.278623 8.655179 2.780815 8.115297 6.013319 2.743107 1.119297 6.435480 8.388045 8.166585 7.202856 3.301711 2.175220 6.867137 8.729219 8.040422 6.828199 5.849646 4.676010 4.651578 8.847735 9.451739 8.924784 2.772376 2.897658 9.028679 5.402259 2.572407 3.762700 1.800729 0.000000 7.991114 2.928860 5.340541 2.750298 3.128312 2.649419 2.778347 3.974305 2.178918 4.242121 3.893493 3.384427 3.599395 6.175820 5.832221 1.095575 3.429324 4.080980 4.159612 7.633208 7.360569 2.171496 3.910901 3.439473 4.227571 3.159577 4.709752 4.663722 4.872377 4.561664 4.790513 3.534071 3.527146 3.894648 4.230575 6.043889 6.205749 5.579607 5.682961 0.000000 10.949942 5.063855 8.386720 2.825753 3.814673 4.137581 5.218534 6.335129 2.185404 2.554469 7.001039 4.704265 6.523787 8.639113 9.328130 3.435586 1.094758 6.113995 6.880033 10.161145 10.744452 3.912000 2.165396 3.433925 4.169487 3.731159 7.130405 6.358055 3.632422 2.459682 2.203047 6.485338 7.176802 4.318171 7.401979 8.406963 8.182704 9.389516 9.161651 4.346438 0.000000 10.968038 5.299763 8.154218 4.838215 5.823725 3.430616 3.915246 6.368476 5.412794 5.312077 6.967629 2.187649 3.457664 9.322295 8.721767 5.426341 6.421202 1.094997 2.179892 10.518785 9.993138 6.427188 7.286941 7.298259 6.321938 6.696772 6.231073 7.238386 5.221315 5.034078 6.410736 7.365824 6.302027 2.523097 4.358118 9.711167 9.164659 8.054375 9.112202 4.942006 6.760460 0.000000 9.136272 4.691564 6.521394 5.434208 5.774593 3.910004 3.422713 5.236516 6.193456 6.271694 5.643898 3.446218 2.172616 7.835521 6.952888 5.926729 7.493205 2.175478 1.096565 8.806108 8.036415 7.025926 8.391972 8.195543 6.265198 6.626054 4.795689 6.239137 6.015159 6.418757 7.307472 6.337656 4.863936 4.352780 2.504884 8.399969 7.813958 6.178143 7.542752 5.061666 7.961448 2.503489 0.000000 2.122279 5.975564 2.755841 8.313468 6.868457 8.210142 6.904567 4.517869 8.984436 9.296373 4.113806 9.351398 6.923245 2.176908 3.281253 8.705425 10.093370 9.374968 8.258545 1.111596 2.678979 9.567752 10.852496 10.616129 6.889414 6.795387 4.325906 4.284050 9.065268 10.301091 9.458093 4.692935 4.797031 10.342208 6.100493 3.099205 2.473179 4.077127 3.993078 7.998697 10.517292 10.378736 8.540439 0.000000 2.061338 6.577270 3.443653 8.704991 7.189109 8.888336 7.714126 5.211757 9.170721 9.681195 4.656048 10.145220 7.994761 2.191634 3.847103 8.888054 10.111304 10.371707 9.385956 1.102658 3.331493 9.574264 10.726204 10.480103 7.227113 6.843912 5.373419 4.747668 9.594733 10.717276 9.659142 4.825636 5.509533 11.055986 7.309262 2.484656 2.544893 4.888224 4.086264 8.339024 10.536335 11.421980 9.802092 1.810403 0.000000 2.062736 7.095289 3.443783 9.347115 8.223587 8.993580 7.694664 5.915930 9.573393 10.695072 4.645040 9.917158 7.411251 3.851650 2.191898 8.764160 10.754843 9.708878 8.525211 3.331313 1.102566 9.261977 11.170093 10.483100 8.710759 8.035344 5.896718 6.242798 10.716384 11.520993 11.024619 5.020613 4.671326 10.921109 6.533463 4.097656 4.889706 2.556151 2.481607 7.911634 11.486956 10.585238 8.597449 3.665456 4.112260 0.000000 2.122700 6.316470 2.750915 8.717049 7.528435 8.273645 6.886525 5.006877 9.228032 9.936439 4.101089 9.198341 6.516963 3.277242 2.177524 8.624360 10.480082 8.933762 7.673000 2.676361 1.111560 9.376087 11.112991 10.612717 7.848139 7.533265 4.713114 5.308036 9.786225 10.804604 10.311095 4.809106 4.223872 10.250776 5.542211 3.994163 4.069259 2.484342 3.096588 7.728246 11.093873 9.826939 7.717718 2.469362 3.664617 1.810565 0.000000 9.091952 5.270945 6.903668 4.740757 5.195037 4.973392 5.272586 6.118312 3.454988 6.012209 5.629184 5.430487 5.980367 7.579597 7.031680 2.173692 3.913618 6.118905 6.358684 8.985628 8.535496 1.096186 3.433885 2.180227 6.275946 4.809152 6.969305 6.668929 6.882745 6.113648 6.309424 4.923106 5.278648 5.596668 6.522538 7.120138 7.799120 6.833204 6.509698 2.494708 5.008169 6.744959 7.131852 9.577728 9.581369 8.852946 9.141905 0.000000 11.782866 6.693020 9.461217 4.777387 5.632593 5.891379 6.870487 7.858142 3.453544 4.958060 8.096663 6.323120 8.075679 9.697329 10.124014 3.911704 2.176783 7.611877 8.381806 11.217841 11.584179 3.434579 1.096290 2.177923 6.234467 5.204617 8.784897 7.947294 6.058535 4.742731 4.653919 7.338716 8.179811 5.882590 8.904743 9.218373 9.452771 10.184930 9.700773 5.007128 2.483065 8.154921 9.401261 11.766290 11.551488 12.158034 12.122608 4.344298 0.000000 10.975317 6.792372 8.856494 5.503598 6.178752 6.228155 6.912792 7.790397 3.955132 6.296228 7.558437 6.630100 7.884608 9.256684 9.161951 3.444962 3.447014 7.636484 8.195977 10.717140 10.637700 2.184579 2.181549 1.095863 7.081012 5.645181 8.740112 8.091318 7.355701 6.196624 6.273372 6.717239 7.438430 6.420200 8.575518 8.669711 9.303516 9.123959 8.572685 4.345277 4.337288 8.170750 9.084657 11.372788 11.139237 11.012099 11.293073 2.517412 2.514240 0.000000 0.3528756 0.1199563 0.1045905 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= 278 279 279 279 279 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 19306 NPrTT= 97602 LenC2= 16403 LenP2D= 50741. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 5.87D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 278 278 278 278 280 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -998.781593014573 -998.914360650522 -0.132767635949 -999.130657932150 -0.216297281627 -999.130051227792 0.000606704358 -999.155455895386 -0.025404667595 -999.156280133729 -0.000824238342 -999.156324593382 -0.000044459653 -999.156337981515 -0.000013388133 -999.156414673476 -0.000076691961 -999.156414781116 -0.000000107640 -999.156415211906 -0.000000430790 -999.156415429791 -0.000000217884 -999.156415459120 -0.000000029329 -999.156415460407 -0.000000001287 -999.156415460547 -0.000000000140 -999.156415460528 0.000000000020 -999.156415461 16 9.955357708262e+02 -6.370126238715e+03 2.352221855147e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927855293. IVT= 278530 IEndB= 278530 NGot= 4160749568 MDV= 3245471008 LenX= 3245471008 LenY= 3245385303 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.72084792e-01 2.20865243e-01 -4.41143114e-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 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.022842479 0.023989394 0.003568743 -0.012692260 0.001134846 0.004770244 -0.000453661 -0.008265610 -0.001808113 0.008469376 -0.003443797 -0.011217989 0.001506975 0.012450116 -0.006494560 -0.011357026 0.005446261 -0.000552316 0.002788228 -0.000061064 0.003487367 -0.009902395 0.001479838 0.000652966 0.008713706 -0.022954207 -0.024857360 -0.003209398 0.002022702 -0.000647214 0.006382945 -0.007170189 -0.004476067 -0.002881652 0.007551276 -0.005034826 0.016777128 -0.012128892 0.007190334 0.013721194 -0.006873528 -0.007431000 0.007466872 -0.009095698 -0.001539601 0.007931769 0.005447156 0.012064281 -0.013251744 0.005241838 -0.002014968 -0.003977893 -0.016226509 0.010372807 -0.001469334 -0.005461524 0.003344417 -0.005955507 0.004412437 -0.009845807 -0.002896974 -0.004719685 0.014791894 0.005877314 0.003070331 0.007372997 -0.009147388 0.005053650 0.000392906 -0.007933979 0.010248352 0.007091129 -0.002897824 -0.001437226 -0.010311347 -0.001131522 0.006738252 0.001397778 0.006515868 -0.007821440 0.000265554 0.002553120 0.004721327 -0.003582032 0.004560132 -0.002631207 0.000616246 -0.005490828 -0.000871533 0.002192344 -0.002056976 0.005613480 -0.003853090 -0.006946153 0.012469144 0.001820373 -0.001346412 -0.005335895 0.003615822 -0.007326235 0.001825763 -0.001362378 0.007590788 -0.000028348 0.000182095 -0.003286322 0.013683086 0.001764719 -0.006857402 -0.003643434 -0.003794564 -0.003789927 -0.005283877 0.003381560 -0.001644874 0.012387387 0.006405735 0.006355250 -0.005496263 -0.001604581 0.000764366 -0.004943957 -0.006122933 -0.003593088 -0.004510038 0.002765867 0.002647297 -0.004700330 0.003196157 -0.001546242 -0.010727965 -0.003567132 0.002819366 0.005841875 -0.001752815 0.003901393 0.004235768 0.003581041 -0.000971170 -0.011012957 -0.002245317 0.003153750 0.002514847 0.005427562 -0.006259244 0.002379941 -0.001450125 -0.003065883 0.004886107 0.003853199 0.024857360 0.007363091 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -999.175521900942 -999.176096807089 -0.000574906146 -999.176092459289 0.000004347799 -999.176100043633 -0.000007584344 -999.176000010370 0.000100033263 -999.176000367512 -0.000000357142 -999.176000413762 -0.000000046250 -999.176000624722 -0.000000210960 -999.176000647223 -0.000000022501 -999.176000647886 -0.000000000663 -999.176000647981 -0.000000000095 -999.176000648016 -0.000000000035 -999.176000648 12 9.939932681156e+02 -6.318005949953e+03 2.327154037255e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927855293. IVT= 278530 IEndB= 278530 NGot= 4160749568 MDV= 3245471008 LenX= 3245471008 LenY= 3245385303 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.758688 -14.012371 -13.997670 -9.940393 -9.939376 -9.933501 -9.932788 -9.932478 -9.929426 -9.924767 -9.923778 -9.923153 -9.912124 -9.903134 -9.902092 -9.901741 -9.900870 -9.897064 -9.896594 -9.896019 -9.894685 -9.892539 -9.889128 -9.886447 -0.932451 -0.876381 -0.842338 -0.778064 -0.759485 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57.403055 57.395921 57.387881 57.389127 57.400489 57.397855 57.397782 57.400286 57.396983 57.381499 57.389828 80.072168 80.071342 105.847496 9.939932681156D+02 PT6221.800S Sat May 6 19:53:51 2017 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 O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.222803 -0.156131 -0.054636 0.067389 -0.533768 0.264339 0.278811 -0.451242 0.466972 -0.831889 -0.383009 -0.422152 -0.381689 -0.346151 -0.364817 -0.386534 -0.432860 -0.270259 -0.252622 -0.346903 -0.334271 -0.252007 -0.251828 -0.251464 0.228722 0.236752 0.236474 0.229597 0.241555 0.223414 0.223360 0.194550 0.251814 0.242679 0.239695 0.198393 0.209345 0.218226 0.196422 0.259084 0.253839 0.225306 0.223806 0.196144 0.217311 0.217951 0.196132 0.229010 0.228337 0.231608 0.00000 -9.93350 -9.93279 -9.93248 -9.92943 -9.92477 -9.92378 -9.92315 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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 H 1S 2S 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 48 H 1S 2S 49 H 1S 2S 50 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 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 H 1S|2S|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|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 1.13243 0.85935 0.95021 0.90133 1.24212 1.19456 0.96396 0.44150 0.38979 0.17052 1.15908 0.83114 0.80594 0.72961 0.93687 1.05553 1.10747 0.05048 0.21667 0.27792 1.15941 0.83089 0.83046 0.75509 0.92172 1.16455 0.92087 0.10026 0.33199 0.07277 1.17434 0.81373 0.71803 0.61338 0.85807 0.86003 0.86451 0.00971 0.00364 0.01432 1.17438 0.81408 0.73181 0.68327 0.81282 0.91506 0.88767 0.08983 0.20385 0.17269 1.17432 0.81382 0.74526 0.42424 0.90327 0.86618 0.83855 -0.15301 0.00177 0.12968 1.17438 0.81383 0.76444 0.34330 0.91516 0.84359 0.82561 -0.05712 -0.00586 0.11341 1.17430 0.81420 0.73088 0.65679 0.78169 0.94617 0.91571 0.06195 0.20896 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0.61384 0.88159 0.85987 0.84484 0.10650 0.14540 0.13206 1.17441 0.81412 0.75409 0.53186 0.84651 0.85455 0.90430 0.10985 0.08498 0.17122 1.17441 0.81411 0.75380 0.53049 0.85773 0.85998 0.88654 0.19202 0.14724 0.02183 1.17442 0.81416 0.75439 0.53842 0.84658 0.86635 0.89088 0.10818 0.17304 0.08299 0.51522 0.26072 0.51537 0.25035 0.51152 0.26019 0.51714 0.26570 0.51064 0.25174 0.51108 0.26201 0.51215 0.27580 0.51039 0.29696 0.51594 0.25517 0.51622 0.24929 0.51577 0.24748 0.50876 0.29789 0.51583 0.28179 0.51390 0.27343 0.50955 0.29737 0.51533 0.23101 0.51891 0.24125 0.51624 0.26284 0.51666 0.26604 0.51199 0.29534 0.51574 0.26949 0.51573 0.26963 0.51198 0.29547 0.51646 0.25983 0.51658 0.26138 0.51615 0.25662 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 O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.245763 -0.170722 -0.088008 0.070222 -0.485455 0.255926 0.269263 -0.430854 0.432863 -0.810345 -0.349643 -0.413484 -0.393491 -0.328933 -0.346628 -0.362343 -0.422707 -0.276177 -0.223644 -0.323651 -0.316943 -0.245896 -0.238150 -0.249412 0.224056 0.234280 0.228296 0.217162 0.237618 0.226913 0.212050 0.192657 0.228888 0.234488 0.236750 0.193341 0.202376 0.212663 0.193080 0.253661 0.239841 0.220925 0.217302 0.192674 0.214767 0.214647 0.192556 0.223704 0.222050 0.227229 0.00000 -2.33983654e-01 2.41531520e-01 -4.74010651e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5947 0.6139 -1.2048 1.4772 -154.9734 -146.3653 -134.0416 -10.2556 2.9408 -2.8550 -9.8466 -1.2385 11.0851 -10.2556 2.9408 -2.8550 -206.7595 5.2030 7.6062 -39.4018 -42.2360 -19.0065 13.0354 14.0603 26.6098 -12.4127 -11278.2851 -2971.7549 -1296.0834 -674.7022 -12.5430 -260.3751 -57.8471 -38.5319 27.8281 -2169.8107 -1736.9867 -671.2217 -75.6303 -97.1311 -56.1323 0 -999.1760006 8.476E-9 3.573E-5 -7.3207201,-0.9208171,8.2415372,-7.6247954,2.186378,-2.1225919 C01 [X(C21H26N2O1)] -0.2339837 0.2415315 -0.4740107 @ 0.000042939 0.000049246 -0.000021875 -0.000007152 -0.000091696 -0.000209732 -0.000033276 -0.000010354 -0.000003260 0.000030981 0.000024321 0.000012515 -0.000001290 -0.000015690 0.000030968 -0.000039122 -0.000003869 0.000027247 0.000038427 0.000080841 0.000062053 -0.000001694 -0.000006744 0.000052545 -0.000117406 0.000062971 -0.000114130 0.000037771 -0.000017688 -0.000007264 0.000021766 0.000010801 0.000049917 0.000001039 0.000035705 -0.000027293 0.000004964 0.000003975 -0.000007279 0.000014255 0.000044484 0.000012469 0.000064805 0.000049902 0.000062128 0.000016980 0.000000289 0.000050261 0.000011220 -0.000026165 0.000036466 0.000044199 -0.000009939 -0.000003640 -0.000030930 -0.000019550 -0.000001055 -0.000032548 -0.000029458 -0.000066659 -0.000064196 -0.000096687 0.000083178 0.000031761 -0.000065972 -0.000012484 0.000007150 0.000023162 0.000055468 -0.000022867 0.000013055 -0.000030223 -0.000016754 0.000011635 0.000021384 -0.000001067 -0.000013693 0.000004673 0.000007923 0.000024780 -0.000014659 -0.000028563 0.000000355 0.000021669 -0.000019573 0.000009692 -0.000012548 0.000007030 -0.000009608 -0.000009351 0.000012710 -0.000007020 0.000001221 0.000032736 -0.000017033 -0.000010935 -0.000027755 -0.000000254 -0.000023577 0.000008297 -0.000009758 0.000004291 -0.000010148 0.000001387 -0.000011404 0.000005760 -0.000042944 -0.000001488 0.000001860 0.000005340 -0.000001591 0.000002988 -0.000003231 -0.000009796 0.000001140 -0.000041731 -0.000020103 0.000006307 0.000008284 0.000000729 0.000014122 0.000021584 0.000028460 -0.000000362 0.000004206 -0.000009112 -0.000004159 -0.000000377 -0.000010548 -0.000004920 0.000025845 0.000016375 0.000000279 0.000001355 0.000017734 0.000004249 0.000004154 -0.000013958 -0.000007774 0.000034867 -0.000002988 -0.000006733 0.000000081 -0.000003157 0.000006518 -0.000001823 0.000007405 -0.000001885 -0.000011036 0.000000954 296.2374999999998 AuxInfo=1/0/N:10,24,22,23,18,19,16,17,12,13,11,8,14,15,20,21,5,9,6,7,4,3,2,1/E:(3,4)(7,8)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,18.3,19.3,20.3/rA:50ONNCCC3C3CC3CCC3C3CCC3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s2s6;s2;s4;s4;s3s8;s6;s7;s3;s3;s9;s9;s12;s13s18;s1s14;s1s15;s16;s17;s22s23;s5;s5;s8;s8;s10;s10;s10;s11;s11;s12;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s20;s21;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000037656 EM64L-G09RevD.01 6-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C21H26N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 296.2374999999998 0 1 AuxInfo=1/0/N:10,24,22,23,18,19,16,17,12,13,11,8,14,15,20,21,5,9,6,7,4,3,2,1/E:(3,4)(7,8)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,18.3,19.3,20.3/rA:50ONNCCC3C3CC3CCC3C3CCC3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s2s6;s2;s4;s4;s3s8;s6;s7;s3;s3;s9;s9;s12;s13s18;s1s14;s1s15;s16;s17;s22s23;s5;s5;s8;s8;s10;s10;s10;s11;s11;s12;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s20;s21;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14175.inp" -scrdir="/scratch/" chk=000037656-Freq.chk nprocshared=8 mem=31GB #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 000037656 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000216 0.000048 0.088836 0.024449 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.358313e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1997.6826425976 292 680 292 87 87 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 50 50 50 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 0 0 0 296.2374999999998 AuxInfo=1/0/N:10,24,22,23,18,19,16,17,12,13,11,8,14,15,20,21,5,9,6,7,4,3,2,1/E:(3,4)(7,8)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,18.3,19.3,20.3/rA:50ONNCCC3C3CC3CCC3C3CCC3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s2s6;s2;s4;s4;s3s8;s6;s7;s3;s3;s9;s9;s12;s13s18;s1s14;s1s15;s16;s17;s22s23;s5;s5;s8;s8;s10;s10;s10;s11;s11;s12;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s20;s21;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.670913 0.000000 2.912318 3.809276 0.000000 8.933161 2.440837 6.136350 0.000000 7.581249 1.481838 4.879172 1.586168 0.000000 8.848637 2.318618 5.945303 1.542140 2.422979 0.000000 7.575514 1.399268 4.663644 2.429729 2.365935 1.424662 0.000000 5.330484 1.460343 2.522118 3.854531 2.584045 3.721869 2.534012 0.000000 9.273306 3.369465 6.602436 1.549588 2.563840 2.548097 3.418314 4.688370 0.000000 10.130208 3.642166 7.374249 1.547974 2.567344 2.552396 3.590524 4.951142 2.578384 0.000000 4.313922 2.498461 1.480940 4.731716 3.594145 4.562476 3.369261 1.551868 5.146784 6.052187 0.000000 9.967716 3.635338 7.062769 2.663725 3.803928 1.400267 2.451711 4.957249 3.350749 3.231639 5.712563 0.000000 7.582178 2.537975 4.762550 3.777302 3.744939 2.471349 1.416047 3.121722 4.664813 4.831228 3.705294 2.861222 0.000000 2.485454 4.482371 1.487218 6.658231 5.213249 6.768180 5.598836 3.157483 7.106622 7.758561 2.477767 8.012934 5.940544 0.000000 2.482389 4.929939 1.487572 7.156038 6.052146 6.852240 5.585899 3.824692 7.413588 8.511954 2.465400 7.844791 5.478571 2.435142 0.000000 8.705353 3.486500 6.119940 2.567626 3.198580 2.965826 3.471767 4.633474 1.421978 3.889165 4.669612 3.668445 4.483799 6.775938 6.677960 0.000000 10.353064 4.653739 7.800873 2.602303 3.585180 3.791344 4.785971 5.920312 1.418348 2.937123 6.383018 4.397552 6.048983 8.145494 8.618313 2.434752 0.000000 9.983910 4.205777 7.136416 3.923197 4.783749 2.437253 2.820280 5.285191 4.609312 4.559980 5.922858 1.422401 2.470158 8.264995 7.777329 4.633471 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6.035656 3.856034 2.171952 7.174391 9.137515 8.486446 6.803985 6.159609 3.994193 4.658487 8.544336 9.233542 8.967432 3.256792 2.289097 8.419012 4.156579 3.753454 4.230521 0.000000 2.764670 5.229766 2.164935 7.247069 6.186384 7.094034 5.956319 4.285258 7.278623 8.655179 2.780815 8.115298 6.013318 2.743106 1.119297 6.435479 8.388046 8.166585 7.202856 3.301711 2.175220 6.867137 8.729219 8.040422 6.828199 5.849646 4.676011 4.651578 8.847735 9.451739 8.924785 2.772376 2.897658 9.028679 5.402259 2.572408 3.762700 1.800729 0.000000 7.991114 2.928860 5.340541 2.750298 3.128312 2.649420 2.778347 3.974305 2.178918 4.242121 3.893493 3.384427 3.599394 6.175820 5.832221 1.095575 3.429325 4.080979 4.159611 7.633208 7.360569 2.171496 3.910901 3.439473 4.227571 3.159577 4.709752 4.663722 4.872377 4.561664 4.790513 3.534072 3.527146 3.894648 4.230575 6.043889 6.205749 5.579607 5.682961 0.000000 10.949942 5.063855 8.386719 2.825752 3.814673 4.137581 5.218534 6.335129 2.185404 2.554468 7.001039 4.704265 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5.278648 5.596668 6.522537 7.120137 7.799120 6.833203 6.509698 2.494708 5.008169 6.744959 7.131851 9.577728 9.581368 8.852945 9.141904 0.000000 11.782866 6.693021 9.461217 4.777387 5.632593 5.891380 6.870487 7.858142 3.453543 4.958060 8.096662 6.323120 8.075679 9.697329 10.124014 3.911704 2.176783 7.611876 8.381806 11.217841 11.584178 3.434580 1.096290 2.177924 6.234467 5.204617 8.784897 7.947293 6.058535 4.742731 4.653919 7.338717 8.179811 5.882590 8.904743 9.218373 9.452771 10.184929 9.700773 5.007128 2.483064 8.154921 9.401261 11.766290 11.551488 12.158034 12.122607 4.344298 0.000000 10.975316 6.792372 8.856493 5.503598 6.178752 6.228155 6.912792 7.790397 3.955132 6.296228 7.558437 6.630100 7.884608 9.256685 9.161951 3.444962 3.447014 7.636484 8.195976 10.717140 10.637700 2.184579 2.181548 1.095863 7.081012 5.645181 8.740112 8.091318 7.355701 6.196624 6.273372 6.717240 7.438430 6.420200 8.575518 8.669711 9.303516 9.123959 8.572685 4.345278 4.337288 8.170750 9.084657 11.372788 11.139237 11.012099 11.293073 2.517413 2.514240 0.000000 C21H26N2O 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 0 296.2374999999998 AuxInfo=1/0/N:10,24,22,23,18,19,16,17,12,13,11,8,14,15,20,21,5,9,6,7,4,3,2,1/E:(3,4)(7,8)(13,14)(15,16)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,18.3,19.3,20.3/rA:50ONNCCC3C3CC3CCC3C3CCC3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2s4;s4;s2s6;s2;s4;s4;s3s8;s6;s7;s3;s3;s9;s9;s12;s13s18;s1s14;s1s15;s16;s17;s22s23;s5;s5;s8;s8;s10;s10;s10;s11;s11;s12;s13;s14;s14;s15;s15;s16;s17;s18;s19;s20;s20;s21;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3528757 0.1199563 0.1045905 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= 19306 NPrTT= 97602 LenC2= 16403 LenP2D= 50741. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 5.87D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 278 279 279 280 280 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -998.833227253169 -998.949866727917 -0.116639474748 -999.140985105442 -0.191118377525 -999.138641286577 0.002343818865 -999.175136577127 -0.036495290550 -999.176061405481 -0.000924828354 -999.176139689745 -0.000078284264 -999.176164055800 -0.000024366056 -999.175975152456 0.000188903344 -999.175975005249 0.000000147208 -999.175975793579 -0.000000788330 -999.175975977518 -0.000000183938 -999.175976013709 -0.000000036192 -999.175976015534 -0.000000001825 -999.175976015736 -0.000000000201 -999.175976015779 -0.000000000044 -999.175976015793 -0.000000000014 -999.175976016 17 9.939934763160e+02 -6.318006240550e+03 2.327154145621e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=927855781. IVT= 279018 IEndB= 279018 NGot= 4160749568 MDV= 3245470520 LenX= 3245470520 LenY= 3245384815 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 4160748772 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=927591409. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.78D-14 1.00D-09 XBig12= 3.88D+02 8.52D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.78D-14 1.00D-09 XBig12= 1.25D+02 1.92D+00. 150 vectors produced by pass 2 Test12= 1.78D-14 1.00D-09 XBig12= 3.54D-01 4.78D-02. 150 vectors produced by pass 3 Test12= 1.78D-14 1.00D-09 XBig12= 8.90D-05 4.97D-04. 83 vectors produced by pass 4 Test12= 1.78D-14 1.00D-09 XBig12= 1.57D-08 1.36D-05. 4 vectors produced by pass 5 Test12= 1.78D-14 1.00D-09 XBig12= 2.47D-12 1.75D-07. 3 vectors produced by pass 6 Test12= 1.78D-14 1.00D-09 XBig12= 9.92D-16 2.51D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 690 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 237.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 267.060 13.906 240.117 -5.321 -14.424 206.181 439.174 28.239 425.908 -17.407 -44.177 386.059 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4589.800S Sat May 6 20:03:40 2017 -18.75869 -14.01238 -13.99766 -9.94039 -9.93938 -9.93350 -9.93279 -9.93248 -9.92942 -9.92477 -9.92378 -9.92315 -9.91211 -9.90313 -9.90209 -9.90174 -9.90086 -9.89706 -9.89659 -9.89602 -9.89469 -9.89254 -9.88912 -9.88645 -0.93245 -0.87638 -0.84233 -0.77806 -0.75948 -0.73475 -0.70013 -0.69320 -0.67057 -0.66607 -0.65861 -0.65149 -0.63274 -0.59755 -0.58775 -0.56268 -0.55824 -0.54031 -0.53414 -0.51094 -0.50477 -0.50136 -0.46851 -0.45528 -0.44081 -0.43859 -0.42322 -0.42087 -0.41922 -0.41291 -0.41143 -0.40117 -0.39524 -0.39428 -0.38436 -0.37969 -0.37212 -0.36782 -0.36455 -0.35696 -0.35238 -0.34747 -0.34208 -0.33470 -0.32859 -0.32715 -0.31775 -0.31609 -0.31489 -0.31139 -0.30130 -0.29854 -0.29146 -0.28986 -0.27746 -0.25760 -0.24596 -0.22242 -0.21964 -0.20756 -0.20365 -0.17387 -0.15370 -0.03566 -0.03441 -0.02722 -0.00795 0.04836 0.06296 0.07508 0.07931 0.08905 0.09289 0.09647 0.09890 0.10334 0.10707 0.11084 0.11447 0.12032 0.12314 0.12601 0.12671 0.13398 0.13645 0.13876 0.14264 0.14364 0.14602 0.14637 0.15686 0.15783 0.16334 0.16588 0.16971 0.17659 0.18045 0.18260 0.18311 0.18840 0.19282 0.19664 0.20445 0.20616 0.20805 0.21529 0.21963 0.22586 0.23343 0.23419 0.24248 0.24864 0.24960 0.25638 0.25964 0.26453 0.26953 0.27717 0.28013 0.29447 0.29567 0.30160 0.30521 0.31044 0.31620 0.32330 0.32483 0.33041 0.33465 0.33922 0.34747 0.34949 0.35308 0.36075 0.36569 0.36887 0.37084 0.37321 0.37651 0.37845 0.38075 0.38923 0.38977 0.39751 0.40155 0.40979 0.41558 0.41807 0.42081 0.42988 0.43226 0.43530 0.44427 0.44768 0.45251 0.45416 0.46069 0.47114 0.47258 0.48060 0.48432 0.49125 0.50573 0.51928 0.52611 0.53486 0.54876 0.55439 0.56515 0.57048 0.59303 0.60583 0.61416 0.62904 0.63255 0.63843 0.64222 0.65448 0.67017 0.67778 0.70669 0.70811 0.71894 0.72441 0.74963 0.75767 0.77680 0.78748 0.83306 0.85007 0.86326 0.87358 0.88967 0.89670 0.90182 0.91365 0.92141 0.92652 0.93073 0.94593 0.95445 0.95858 0.96346 0.96918 0.97601 0.98551 0.99620 1.01179 1.02717 1.04545 1.05848 1.06516 1.07255 1.08446 1.08603 1.10747 1.11217 1.12101 1.12634 1.13237 1.13400 1.14484 1.15252 1.16779 1.18315 1.19791 1.20857 1.21783 1.23676 1.24371 1.27671 1.28603 1.31937 1.32540 1.36647 1.37414 1.40872 1.47967 1.48448 1.49436 1.53933 1.54533 1.60699 1.70720 22.30585 22.41467 22.46265 22.53808 22.55001 22.56284 22.56514 22.57263 22.59584 22.60544 22.60815 22.62369 22.64855 22.64935 22.67353 22.69043 22.69814 22.72618 22.76199 22.78927 22.81092 31.53324 31.58083 41.52276 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 O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.245777 -0.170665 -0.087998 0.070543 -0.485506 0.255736 0.269239 -0.430858 0.432864 -0.810351 -0.349695 -0.413459 -0.393513 -0.328836 -0.346677 -0.362352 -0.422710 -0.276174 -0.223641 -0.323670 -0.316918 -0.245938 -0.238188 -0.249376 0.224055 0.234270 0.228284 0.217161 0.237608 0.226907 0.212055 0.192654 0.228905 0.234497 0.236768 0.193325 0.202359 0.212675 0.193086 0.253610 0.239852 0.220922 0.217297 0.192674 0.214769 0.214644 0.192554 0.223708 0.222069 0.227212 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 O N N C C C C C C C C C C C C C C C C C C C C C -0.245777 -0.170665 -0.087998 0.070543 -0.027181 0.255736 0.269239 0.014588 0.432864 -0.133782 0.071864 -0.178962 -0.156745 0.066849 0.059084 -0.108742 -0.182858 -0.055252 -0.006344 0.083773 0.090280 -0.022230 -0.016120 -0.022165 0.00000 -2.28758095e-01 -2.56034725e-01 4.68766334e-01 2.67060158e+02 1.39060402e+01 2.40117001e+02 -5.32053787e+00 -1.44238266e+01 2.06180635e+02 -16.5428 -2.9646 0.0005 0.0005 0.0007 5.9507 12.9835 16.8585 22.6860 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -9.7958 16.0361 22.4643 26.7640 46.0442 63.3267 69.9120 103.9452 145.2345 158.8012 191.5994 219.1063 226.1224 233.8026 240.2001 266.4603 297.5019 304.7531 317.0593 326.2718 342.2492 368.7934 399.8163 402.6241 431.0732 453.3360 467.7709 477.0619 493.5411 531.3996 562.5405 576.3128 590.0251 605.8048 617.9729 638.1665 703.3638 708.0995 740.1808 744.8492 752.4858 776.2149 779.8948 784.8837 808.4013 812.2371 839.7129 840.8032 851.8876 894.8603 901.0815 922.1930 927.8315 961.8170 963.1570 976.2368 990.3069 993.5032 995.9415 997.9674 1019.3654 1026.2864 1027.0130 1036.4091 1044.7246 1052.9272 1075.0449 1082.6789 1090.3684 1091.0229 1102.5314 1111.5455 1133.0988 1138.8126 1149.0854 1167.6056 1169.9089 1172.4642 1180.8763 1189.6999 1198.1239 1204.8421 1238.2965 1250.6807 1260.5598 1272.5018 1288.5626 1290.2048 1292.9958 1304.3937 1317.2229 1324.6215 1332.6025 1346.3040 1361.4638 1371.0475 1375.3916 1376.5792 1389.5662 1391.6814 1411.9983 1434.1118 1443.2596 1446.7018 1451.0722 1452.0329 1458.1969 1468.1005 1475.0411 1479.5706 1479.7987 1484.4026 1487.7803 1510.6057 1588.9977 1595.6946 1610.8663 1620.3986 2859.2188 2861.4443 2876.0834 2918.8197 2954.0044 2958.0731 2971.1950 2980.9488 3019.9594 3027.9739 3028.6097 3036.3158 3046.2156 3072.9652 3080.2992 3083.4910 3088.3331 3119.7118 3119.9039 3126.3386 3128.2530 3143.0258 3143.1891 3150.9757 3161.3869 3163.2360 3.1539 5.0987 4.1088 3.8452 4.2617 3.9397 4.2092 3.8320 2.9556 4.2586 3.2811 3.1759 2.9331 2.3469 2.2410 3.3092 2.9619 1.4748 2.4661 1.9752 3.4473 3.0023 2.0567 2.8000 3.9032 4.8876 2.8228 3.2575 3.4260 4.7927 3.8171 3.3252 3.0337 3.0360 6.2345 3.6338 1.9741 3.2523 3.3250 1.3520 4.0083 2.4196 2.6061 1.3411 3.3683 3.0806 1.4307 1.5973 1.2514 2.2656 2.1728 1.4183 1.4670 1.7241 1.5156 1.3890 5.5280 1.3322 2.4427 2.6459 2.2913 2.5397 2.2036 3.4396 2.6031 1.9381 2.3152 2.1754 2.2899 2.3664 1.8242 2.3541 2.5306 2.5724 1.9676 1.2996 1.1914 1.0667 2.2132 1.0777 1.1200 2.1295 1.5148 2.3202 1.3731 1.3438 1.5837 1.3852 1.3307 1.3656 1.4014 1.3842 1.2775 1.3118 1.5855 1.3718 2.2508 4.3818 1.2225 1.4393 2.7937 2.2422 1.0827 1.1113 1.8685 1.1675 1.1004 1.2133 1.2229 1.1025 1.4423 1.1573 1.4492 2.1391 6.0090 6.9437 6.0198 6.9544 1.0708 1.0699 1.0690 1.0693 1.0665 1.0666 1.0609 1.0360 1.0905 1.0908 1.0929 1.0897 1.0990 1.0990 1.0960 1.0979 1.0998 1.0851 1.0842 1.0897 1.0878 1.0923 1.0937 1.0950 1.0997 1.1009 0.0002 0.0008 0.0012 0.0016 0.0053 0.0093 0.0121 0.0244 0.0367 0.0633 0.0710 0.0898 0.0884 0.0756 0.0762 0.1384 0.1545 0.0807 0.1461 0.1239 0.2379 0.2406 0.1937 0.2674 0.4273 0.5918 0.3639 0.4368 0.4917 0.7974 0.7117 0.6507 0.6222 0.6565 1.4028 0.8719 0.5754 0.9608 1.0733 0.4419 1.3372 0.8589 0.9339 0.4868 1.2969 1.1974 0.5944 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