Gaussian 09 GINC-KIMIK2028 CBGUSER 000103781 EM64L-G09RevD.01 29-Jul-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 322.2102999999998 0 1 AuxInfo=1/0/N:21,22,24,25,23,11,9,15,16,10,14,18,20,17,13,8,19,12,6,5,7,2,1,3,4/E:(1,2)(24,25)/CRV:8.3,9.3,12.3,13.3,14.3,15.3,17.3,18.3,22.1,23.1,24.1,25.1/rA:50O1O1O1O1NNNCCCCC3C3CC3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s4;s5;s8;s6s8;s9;s5;s11s12;s6;s13;s12;s1s5;s15;s7s16s18;s2s6;s14;s14;s17;s18;s20;s8;s9;s9;s10;s10;s11;s11;s14;s15;s16;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19462.inp" -scrdir="/scratch/" chk=000103781.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000103781 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 16 16 16 14 14 14 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 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 14 14 14 15 15 16 16 17 18 18 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 17 20 7 7 8 12 17 10 14 20 19 9 10 26 11 27 28 29 30 13 31 32 13 16 15 21 22 33 18 34 19 35 23 19 24 25 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 1.2338 1.2339 1.2535 1.2533 1.4858 1.4511 1.4091 1.4526 1.4627 1.3977 1.4229 1.5284 1.5333 1.0879 1.5174 1.0902 1.0989 1.0924 1.0972 1.5066 1.0955 1.097 1.4139 1.4068 1.4075 1.5229 1.5233 1.0935 1.39 1.0885 1.3986 1.0818 1.5123 1.3873 1.4941 1.5081 1.092 1.0974 1.0891 1.0958 1.0953 1.0953 1.093 1.0927 1.0951 1.098 1.0951 1.0951 1.0943 1.0935 1.0924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 12 10 10 14 3 3 4 5 5 5 9 9 10 8 8 8 11 11 27 6 6 6 8 8 29 9 9 9 13 13 31 5 5 13 11 11 12 6 6 6 21 21 22 13 13 18 12 12 19 1 1 5 15 15 19 7 7 16 2 2 6 14 14 14 36 36 37 14 14 14 39 39 40 17 17 17 42 42 43 18 18 18 45 45 46 20 20 20 48 48 49 5 5 5 6 6 6 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 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 12 17 17 14 20 20 4 19 19 9 10 26 10 26 26 11 27 28 27 28 28 8 29 30 29 30 30 13 31 32 31 32 32 13 16 16 12 15 15 21 22 33 22 33 33 18 34 34 19 35 35 5 23 23 19 24 24 16 18 18 6 25 25 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 116.0996 121.998 121.8666 115.4918 122.2516 122.2566 122.2657 118.8634 118.8709 110.6309 111.2789 107.6688 113.034 103.8638 109.9839 111.2874 113.343 108.6642 108.005 108.8942 106.4619 110.6782 111.5968 107.3181 110.6827 110.2424 106.1704 111.8349 110.4767 108.5901 108.7788 109.8406 107.2118 120.4496 121.8739 117.6542 122.5685 117.2024 120.2131 109.241 109.5057 110.8007 111.3627 109.6244 106.2848 120.8949 119.0399 120.0652 121.5147 120.613 117.7286 125.6917 117.6137 116.6632 119.4545 118.8879 121.6545 118.9331 120.8064 120.2544 123.9814 119.2016 116.8171 114.1389 108.8818 113.1092 105.607 108.5818 105.9414 110.8042 112.2609 110.5965 107.5637 107.8577 107.5766 110.3903 110.7775 109.1485 111.1817 107.8386 107.391 110.228 112.0436 112.0496 104.8185 104.7174 112.4608 109.1664 110.9839 109.8963 107.7471 108.8008 110.1873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 17 17 17 8 8 17 17 8 8 12 12 14 14 14 20 20 20 10 10 10 20 20 20 10 10 14 14 3 3 4 4 5 5 5 10 10 10 26 26 26 5 5 5 9 9 9 26 26 26 8 8 8 27 27 27 28 28 28 9 9 31 31 32 32 5 5 16 16 5 5 13 13 11 11 12 12 6 6 6 22 22 22 33 33 33 6 6 6 21 21 21 33 33 33 13 13 34 34 12 12 35 35 1 1 1 5 5 5 15 15 24 24 15 15 15 19 19 19 2 2 2 6 6 6 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 8 8 8 8 8 8 12 12 12 12 17 17 17 17 10 10 10 10 10 10 14 14 14 14 14 14 20 20 20 20 19 19 19 19 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 16 16 16 16 15 15 15 15 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 18 18 18 18 19 19 19 19 23 23 23 23 23 23 19 19 19 19 24 24 24 24 24 24 25 25 25 25 25 25 9 10 26 9 10 26 13 16 13 16 1 23 1 23 8 29 30 8 29 30 21 22 33 21 22 33 2 25 2 25 16 18 16 18 11 27 28 11 27 28 11 27 28 6 29 30 6 29 30 6 29 30 13 31 32 13 31 32 13 31 32 12 15 12 15 12 15 11 15 11 15 19 35 19 35 18 34 18 34 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 19 24 19 24 7 18 7 18 42 43 44 42 43 44 7 16 7 16 45 46 47 45 46 47 48 49 50 48 49 50 45.002 -81.5325 157.8718 -132.8609 100.6046 -19.9911 -15.7476 162.4941 162.1184 -19.64 179.9943 2.0916 2.2542 -175.6486 60.0031 -176.2568 -60.3326 -119.9968 3.7433 119.6675 -118.9149 118.8798 1.9569 61.085 -61.1203 -178.0432 149.9951 -29.9943 -30.0048 150.0058 0.0059 179.1025 179.9771 -0.9264 -60.3913 177.6401 59.5053 65.1611 -56.8076 -174.9423 -175.6663 62.365 -55.7697 -173.7832 61.9527 -55.2085 61.014 -63.2501 179.5886 -54.5597 -178.8238 64.015 44.9413 -76.3781 166.309 169.9557 48.6363 -68.6766 -74.8189 163.8617 46.5488 -16.0044 165.4504 106.2913 -72.2539 -136.6469 44.8078 0.6711 179.1739 -177.6431 0.8597 -179.5775 -4.0342 -1.2889 174.2545 178.7826 -1.1328 0.2013 -179.7141 -66.449 175.8501 58.3631 54.6336 -63.0673 179.4457 171.9649 54.264 -63.2229 -57.1528 63.1346 -176.7058 -178.0805 -57.7931 62.3665 62.5809 -177.1318 -56.9722 -0.869 179.7654 179.0455 -0.32 179.7527 0.651 4.0856 -175.0161 -111.5667 124.8379 6.7941 66.5111 -57.0843 -175.1281 -178.6357 0.4489 0.7117 179.7963 -1.1091 115.2036 -117.3001 179.54 -64.1474 63.349 25.4455 144.0615 -93.8062 -154.5645 -35.9486 86.1838 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 281 300 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= 20100 NPrTT= 102075 LenC2= 17212 LenP2D= 53474. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 2.45D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 281 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00082 0.00127 0.00243 0.00425 0.00464 0.00492 0.00613 0.00763 0.00959 0.00991 0.01072 0.01275 0.01352 0.01416 0.01473 0.01539 0.01630 0.01754 0.01811 0.01952 0.02045 0.02093 0.02108 0.02204 0.03264 0.03535 0.03687 0.04226 0.04315 0.04619 0.04742 0.04933 0.05453 0.05499 0.05614 0.05629 0.05686 0.05751 0.05774 0.05999 0.06229 0.06779 0.06851 0.07003 0.07133 0.07274 0.07330 0.07586 0.08267 0.08354 0.08722 0.09538 0.09670 0.11598 0.13032 0.14380 0.15403 0.15530 0.15665 0.15942 0.15966 0.15978 0.16000 0.16001 0.16002 0.16005 0.16012 0.16021 0.16030 0.16043 0.16114 0.16223 0.16309 0.17090 0.18466 0.19806 0.20913 0.22754 0.23281 0.23457 0.23978 0.24569 0.24909 0.24945 0.24991 0.25030 0.25350 0.25674 0.25982 0.28319 0.29247 0.29819 0.29936 0.30314 0.30851 0.31262 0.31590 0.31796 0.32782 0.33264 0.33676 0.33823 0.33845 0.33981 0.33999 0.34085 0.34156 0.34166 0.34211 0.34233 0.34269 0.34332 0.34346 0.34360 0.34397 0.34451 0.34467 0.34628 0.34708 0.34736 0.34784 0.34935 0.34967 0.35301 0.35713 0.36288 0.37470 0.38587 0.39140 0.40718 0.41383 0.43202 0.44099 0.44574 0.45237 0.45991 0.48409 0.50526 0.64688 0.67990 0.78064 0.81734 0.86749 0.89540 RFO step: Lambda=-8.24265018D-08. 1 2 0.00129905 0.00000069 0.00000040 0.00000009 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 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 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 2.39029 2.40415 2.44087 2.44444 2.82240 2.72619 2.67663 2.78912 2.84838 2.63939 2.80938 2.91905 2.95795 2.07763 2.91033 2.08800 2.09019 2.07993 2.09740 2.87393 2.09360 2.09024 2.69760 2.67231 2.67078 2.92144 2.92327 2.09510 2.67131 2.07344 2.66314 2.05742 2.89161 2.69557 2.86300 2.89410 2.08090 2.08922 2.08991 2.08892 2.08040 2.08898 2.08979 2.08805 2.07838 2.08536 2.08580 2.08519 2.07834 2.08913 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2.44443 2.82238 2.72620 2.67665 2.78906 2.84817 2.63946 2.80926 2.91908 2.95805 2.07764 2.91041 2.08799 2.09017 2.07989 2.09739 2.87389 2.09360 2.09025 2.69758 2.67227 2.67078 2.92152 2.92330 2.09513 2.67133 2.07345 2.66316 2.05743 2.89160 2.69564 2.86299 2.89414 2.08091 2.08920 2.08993 2.08890 2.08040 2.08898 2.08978 2.08808 2.07838 2.08532 2.08582 2.08522 2.07835 2.08909 2.08711 2.03336 2.11720 2.13021 2.02580 2.16760 2.08410 2.14976 2.06260 2.07083 1.91511 1.91618 1.87180 2.00770 1.87025 1.87723 1.95892 1.90761 1.87841 1.92744 1.91572 1.87314 1.97416 1.92105 1.91043 1.91827 1.87220 1.86387 1.97836 1.92442 1.91514 1.89118 1.91128 1.83808 2.09353 2.11985 2.06952 2.13599 2.07137 2.07556 1.95960 1.95171 1.82865 1.96124 1.88558 1.86844 2.16918 2.05652 2.05745 2.10227 2.11298 2.06783 2.13387 2.09296 2.05635 2.00400 2.08168 2.19741 2.01616 2.12176 2.14521 2.11888 2.09413 2.06995 1.92109 1.91622 1.94332 1.89930 1.89582 1.88720 1.93707 1.92994 1.91207 1.89862 1.88693 1.89828 1.95730 1.97076 1.85974 1.89124 1.88553 1.89656 1.91884 1.95652 1.94271 1.89978 1.90161 1.84209 1.86412 1.95617 1.96851 1.89560 1.89052 1.88675 0.88475 -1.33801 2.91055 -2.18380 1.87662 -0.15801 -0.40422 2.71115 2.66375 -0.50407 3.02998 -0.11095 -0.03449 3.10776 1.17995 -2.94998 -0.90649 -2.07703 0.07623 2.11971 -2.06709 1.99289 -0.02498 1.18404 -1.03917 -3.05704 3.13471 -0.02973 -0.12588 2.99287 -0.27631 2.85394 2.86499 -0.28794 -1.00237 3.13625 1.10732 1.16815 -0.97642 -3.00534 -3.02914 1.10947 -0.91945 -2.93106 1.19733 -0.82278 1.18217 -0.97262 -2.99274 -0.89985 -3.05464 1.20842 0.64347 -1.48007 2.78619 2.77682 0.65328 -1.36364 -1.44457 2.71507 0.69815 -0.15780 3.00854 1.98424 -1.13261 -2.30266 0.86368 0.02300 3.13979 -3.09312 0.02367 3.13656 0.01045 -0.03090 3.12616 3.12460 -0.02484 0.00688 3.14063 -1.13790 3.05490 0.96551 1.08022 -1.01017 -3.09956 3.13752 1.04713 -1.04226 -0.93844 1.17030 -3.02086 3.12242 -1.05203 1.04000 1.05500 -3.11945 -1.02742 -0.02852 3.12752 3.12093 -0.00623 3.13824 0.00815 -0.01844 3.13466 -1.91686 2.22359 0.14282 1.22409 -0.91864 -2.99941 -3.10852 0.02088 0.01752 -3.13626 0.10005 2.21567 -2.00873 -3.02536 -0.90974 1.14904 0.00872 2.08276 -2.06616 -3.11036 -1.03632 1.09794 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000013 0.006150 0.001299 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.975606e-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 1 2 3 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 14 14 14 15 15 16 16 17 18 18 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 17 20 7 7 8 12 17 10 14 20 19 9 10 26 11 27 28 29 30 13 31 32 13 16 15 21 22 33 18 34 19 35 23 19 24 25 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 1.2649 1.2722 1.2917 1.2935 1.4936 1.4426 1.4164 1.4759 1.5073 1.3967 1.4867 1.5447 1.5653 1.0994 1.5401 1.1049 1.1061 1.1007 1.1099 1.5208 1.1079 1.1061 1.4275 1.4141 1.4133 1.546 1.5469 1.1087 1.4136 1.0972 1.4093 1.0887 1.5302 1.4264 1.515 1.5315 1.1012 1.1056 1.1059 1.1054 1.1009 1.1054 1.1059 1.105 1.0998 1.1035 1.1038 1.1034 1.0998 1.1055 1.1044 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 8 12 10 10 14 3 3 4 5 5 5 9 9 10 8 8 8 11 11 27 6 6 6 8 8 29 9 9 9 13 13 31 5 5 13 11 11 12 6 6 6 21 21 22 13 13 18 12 12 19 1 1 5 15 15 19 7 7 16 2 2 6 14 14 14 36 36 37 14 14 14 39 39 40 17 17 17 42 42 43 18 18 18 45 45 46 20 20 20 48 48 49 5 5 5 6 6 6 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 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 12 17 17 14 20 20 4 19 19 9 10 26 10 26 26 11 27 28 27 28 28 8 29 30 29 30 30 13 31 32 31 32 32 13 16 16 12 15 15 21 22 33 22 33 33 18 34 34 19 35 35 5 23 23 19 24 24 16 18 18 6 25 25 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47 48 49 50 49 50 50 116.5123 121.2973 122.054 116.0655 124.1852 119.4175 123.1716 118.1816 118.6468 109.7338 109.7958 107.2459 115.0276 107.1472 107.559 112.2433 109.2952 107.6263 110.4382 109.7574 107.3202 113.1044 110.0663 109.4546 109.9168 107.278 106.789 113.3472 110.2673 109.7284 108.3527 109.51 105.3159 119.9519 121.4609 118.5707 122.3844 118.6763 118.9243 112.2725 111.8274 104.767 112.3781 108.0327 107.0568 124.2834 117.8305 117.8846 120.4502 121.0658 118.4783 122.2645 119.9092 117.8263 114.8201 119.2767 125.8974 115.5162 121.5656 122.9148 121.4097 119.9853 118.5919 110.0696 109.7924 111.3436 108.8168 108.6288 108.1277 110.9859 110.5772 109.5564 108.7775 108.1101 108.7691 112.1387 112.9265 106.5505 108.3616 108.0318 108.6647 109.9406 112.0994 111.3105 108.8435 108.949 105.5556 106.8077 112.0633 112.7972 108.6112 108.3273 108.0992 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 12 12 12 17 17 17 8 8 17 17 8 8 12 12 14 14 14 20 20 20 10 10 10 20 20 20 10 10 14 14 3 3 4 4 5 5 5 10 10 10 26 26 26 5 5 5 9 9 9 26 26 26 8 8 8 27 27 27 28 28 28 9 9 31 31 32 32 5 5 16 16 5 5 13 13 11 11 12 12 6 6 6 22 22 22 33 33 33 6 6 6 21 21 21 33 33 33 13 13 34 34 12 12 35 35 1 1 1 5 5 5 15 15 24 24 15 15 15 19 19 19 2 2 2 6 6 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 20 20 20 20 20 8 8 8 8 8 8 12 12 12 12 17 17 17 17 10 10 10 10 10 10 14 14 14 14 14 14 20 20 20 20 19 19 19 19 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 16 16 16 16 15 15 15 15 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 18 18 18 18 19 19 19 19 23 23 23 23 23 23 19 19 19 19 24 24 24 24 24 24 25 25 25 25 25 9 10 26 9 10 26 13 16 13 16 1 23 1 23 8 29 30 8 29 30 21 22 33 21 22 33 2 25 2 25 16 18 16 18 11 27 28 11 27 28 11 27 28 6 29 30 6 29 30 6 29 30 13 31 32 13 31 32 13 31 32 12 15 12 15 12 15 11 15 11 15 19 35 19 35 18 34 18 34 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 19 24 19 24 7 18 7 18 42 43 44 42 43 44 7 16 7 16 45 46 47 45 46 47 48 49 50 48 49 50.6554 -76.7027 166.7161 -125.1824 107.4595 -9.1216 -23.1358 155.3677 152.6678 -28.8286 173.6248 -6.3364 -1.9803 178.0585 67.6075 -169.0162 -51.9408 -119.0666 4.3097 121.3851 -118.4889 114.1218 -1.4945 67.8479 -59.5414 -175.1577 179.6783 -1.6369 -7.2054 171.4794 -15.875 163.4769 164.1031 -16.5451 -57.4189 179.6993 63.4548 66.9533 -55.9284 -172.173 -173.542 63.5762 -52.6683 -167.9544 68.5869 -47.1629 67.7059 -55.7528 -171.5025 -51.5703 -175.029 69.2213 36.8892 -84.7771 159.6566 159.1241 37.4578 -78.1085 -82.7484 155.5852 40.019 -9.0754 172.3488 113.6564 -64.9195 -131.9635 49.4607 1.3305 179.903 -177.2161 1.3564 179.7036 0.592 -1.7727 179.1157 179.0206 -1.4245 0.3947 179.9496 -65.1628 175.0728 55.3607 61.9323 -57.8321 -177.5442 179.8129 60.0485 -59.6635 -53.697 67.1176 -173.0093 178.9705 -60.2149 59.6582 60.5137 -178.6717 -58.7986 -1.6331 179.1987 178.8123 -0.356 179.8128 0.4706 -1.053 179.6049 -109.8085 127.417 8.1953 70.1537 -52.6209 -171.8426 -178.1095 1.1937 0.9949 -179.7019 5.7685 126.9761 -115.0496 -173.2996 -52.092 65.8824 0.3774 119.2041 -118.5218 -178.3267 -59.5 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 322.2102999999998 AuxInfo=1/0/N:21,22,24,25,23,11,9,15,16,10,14,18,20,17,13,8,19,12,6,5,7,2,1,3,4/E:(1,2)(24,25)/CRV:8.3,9.3,12.3,13.3,14.3,15.3,17.3,18.3,22.1,23.1,24.1,25.1/rA:50O1O1O1O1NNNCCCCC3C3CC3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s4;s5;s8;s6s8;s9;s5;s11s12;s6;s13;s12;s1s5;s15;s7s16s18;s2s6;s14;s14;s17;s18;s20;s8;s9;s9;s10;s10;s11;s11;s14;s15;s16;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.005420 0.000000 4.174215 10.085038 0.000000 5.869704 10.365442 2.195283 0.000000 2.352991 5.790836 5.034750 6.046312 0.000000 5.815209 2.324613 8.262219 8.917778 3.766832 0.000000 4.630318 9.595852 1.253451 1.253320 4.927678 7.976786 0.000000 3.690750 4.410305 6.416882 7.221234 1.485787 2.456392 6.185575 0.000000 4.708283 4.211086 6.968814 7.377220 2.478645 2.994074 6.498685 1.528362 0.000000 4.527437 3.595389 6.821417 7.575025 2.492378 1.452592 6.586453 1.533265 2.553549 0.000000 5.156343 4.576674 6.420279 6.422254 2.960456 3.697718 5.721726 2.514445 1.517432 3.080917 0.000000 2.904552 6.274257 4.114275 4.751821 1.451118 4.536862 3.733790 2.492056 2.863232 3.221316 2.561748 0.000000 4.284658 5.774999 4.931045 4.960450 2.486891 4.506411 4.217405 2.845220 2.504602 3.447788 1.506598 1.413949 0.000000 6.057494 2.934370 9.094878 9.964434 4.294090 1.462745 8.938511 2.964837 3.597387 2.465476 4.697757 5.373360 5.531061 0.000000 5.214928 6.707574 4.704216 4.128476 3.775374 5.699840 3.708454 4.243355 3.785876 4.680181 2.487931 2.446102 1.407539 6.834243 0.000000 2.772723 7.542865 2.707474 3.564335 2.498166 5.752422 2.430207 3.789063 4.264990 4.352058 3.822155 1.406809 2.413470 6.594014 2.775417 0.000000 1.233784 6.843137 4.986809 6.430885 1.409144 4.654011 5.214302 2.532211 3.671221 3.446140 4.336363 2.500109 3.764596 4.848536 4.933042 2.966112 0.000000 5.133576 7.908360 3.569194 2.740143 4.283958 6.705976 2.443515 5.108094 4.927535 5.520431 3.782824 2.832915 2.433577 7.821353 1.389968 2.415683 5.174410 0.000000 4.071474 8.271756 2.305969 2.305947 3.783189 6.723773 1.422851 4.922157 5.116079 5.379408 4.299162 2.447855 2.794908 7.713668 2.398510 1.398563 4.356276 1.387256 0.000000 7.001372 1.233874 8.982642 9.357800 4.831799 1.397698 8.549213 3.557729 3.657669 2.496089 3.961941 5.304085 4.945916 2.505097 5.922088 6.504994 5.881842 7.021519 7.270042 0.000000 6.848799 2.892103 9.954549 10.675125 4.984172 2.434540 9.696503 3.548773 3.596832 3.509485 4.813283 5.992861 5.924617 1.522887 7.202884 7.328672 5.616549 8.335432 8.386878 3.027899 0.000000 7.112754 3.312483 10.105429 11.049916 5.551175 2.438889 10.020430 4.343032 5.078914 3.513077 6.059074 6.628179 6.838665 1.523329 8.089674 7.748019 5.965966 9.021857 8.866536 3.033729 2.515915 0.000000 2.353512 6.776236 6.410942 7.937030 2.487048 4.562737 6.713016 2.876939 4.111613 3.699137 5.162004 3.848594 4.949422 4.293382 6.236455 4.469681 1.512317 6.621730 5.861632 5.929361 5.032721 5.276982 0.000000 6.513383 8.993356 4.153813 2.491283 5.777653 8.006792 2.900515 6.553297 6.248161 6.887536 4.966778 4.326709 3.790059 9.191361 2.484124 3.797529 6.643813 1.494095 2.516402 8.165127 9.662352 10.364527 8.104812 0.000000 7.277444 2.369099 8.581488 8.777943 5.180855 2.475871 8.083644 4.211847 4.377044 2.932172 4.193479 5.331705 4.897181 3.794480 5.607912 6.333063 6.300279 6.580119 6.895687 1.508125 4.517005 4.131728 6.617039 7.574721 0.000000 3.822225 4.635096 7.116214 8.092189 2.091012 2.669757 7.004779 1.087916 2.077566 2.162083 3.401218 3.361456 3.829545 2.590430 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1.794487 0.000000 6.434655 3.591004 9.611308 10.550890 4.661545 2.778933 9.471567 3.276713 3.342072 3.563302 4.735784 5.740237 5.772131 2.204003 7.103607 7.052792 5.189553 8.241645 8.160019 3.473210 1.105935 3.534109 4.578819 9.604820 4.743913 2.650091 2.648438 3.614975 4.416897 4.179732 4.859979 5.271589 2.515408 7.397676 7.368689 1.792677 1.790590 0.000000 6.964962 3.519163 9.005868 10.456140 5.525324 2.753055 9.265225 4.644970 5.744698 3.478745 6.577484 6.455801 6.921749 2.199941 8.052785 7.242024 5.893137 8.756436 8.330014 3.324270 3.530869 1.105407 5.342013 10.076842 4.431221 4.444121 5.506610 6.519722 4.139027 3.083898 6.301844 7.580014 2.501123 8.583533 7.232188 3.846531 3.811509 4.380152 0.000000 8.120515 2.399232 10.334512 11.562375 6.387191 2.849579 10.426703 5.183667 5.886790 4.136248 6.776513 7.299078 7.475777 2.191366 8.614881 8.300286 6.935500 9.531635 9.330277 2.867983 2.829262 1.100900 6.341120 10.805288 4.222156 4.931311 5.320412 6.662679 4.746623 4.200596 6.378589 7.640728 3.077866 8.955960 8.463351 2.649780 3.155940 3.852892 1.793699 0.000000 7.509525 3.940633 10.217009 11.692995 6.190380 3.474740 10.473959 5.164915 6.131939 4.425117 7.262977 7.345020 7.812349 2.181698 9.076837 8.269467 6.371100 9.895397 9.469184 4.114926 2.811028 1.105439 5.450133 11.284615 5.522217 4.606592 5.736878 6.703800 5.304912 4.198536 7.121999 8.152782 2.468161 9.581385 8.232150 3.191757 2.587501 3.814028 1.789860 1.793631 0.000000 3.107533 6.781845 7.239038 8.584302 2.923912 4.704753 7.416047 2.976528 3.868151 4.092726 5.123922 4.290068 5.180939 4.306998 6.517488 5.108003 2.199948 7.129386 6.461494 6.039616 4.544357 5.484878 1.105868 8.626203 6.875056 2.160356 4.375553 3.539019 4.985310 4.003453 5.861878 5.739447 3.357526 7.282282 4.934861 5.601754 4.615138 4.035827 5.697320 6.415677 5.526768 0.000000 3.210707 6.095769 6.761815 8.376165 2.816147 3.913458 7.116499 2.833583 4.230491 3.263496 5.337450 4.197742 5.241183 3.484339 6.550280 4.864329 2.208990 7.054145 6.262017 5.308703 4.284152 4.339705 1.104951 8.564481 6.155822 2.203722 4.681246 4.363697 4.206736 2.750324 5.823278 6.208236 2.400537 7.386649 4.556510 5.320154 4.401843 4.177287 4.283029 5.371784 4.430743 1.792682 0.000000 2.479306 7.826850 6.520502 8.211098 3.401220 5.612066 6.991655 3.988289 5.176433 4.779771 6.183577 4.618530 5.836685 5.227598 7.037121 4.971402 2.123648 7.326208 6.354084 6.999472 5.828958 6.091335 1.099833 8.805591 7.733627 3.430012 5.825774 4.981311 5.584299 4.287968 6.888597 6.906841 4.143113 7.963476 4.427851 6.903165 5.825519 5.543104 6.016006 7.137207 6.062662 1.784813 1.791198 0.000000 7.244774 9.365407 5.409546 3.848841 6.274261 8.139789 4.163213 6.841049 6.370719 7.052288 4.912150 4.865697 4.005473 9.482416 2.592578 4.645199 7.298019 2.157195 3.497572 8.222323 10.141691 10.536456 8.730127 1.103527 7.133131 7.888018 7.085335 6.715797 6.182802 7.514283 4.945459 4.818255 9.393180 2.285008 5.602467 10.413160 11.110697 9.594859 10.278318 10.838025 11.461481 9.042835 9.034156 9.408844 0.000000 6.984425 9.883573 4.166099 2.515553 6.385604 8.468204 3.008928 7.190502 7.097854 7.240439 5.788138 4.962043 4.562616 9.764144 3.309952 4.276607 7.225095 2.184457 2.929739 8.672857 10.647039 10.669415 8.704702 1.103757 7.607646 8.227274 7.909759 7.502357 6.370916 7.446646 5.830820 5.976861 9.564695 3.526724 5.007108 11.009130 11.563917 10.213202 10.238038 11.059749 11.569011 9.218211 8.967313 9.247086 1.795233 0.000000 6.723924 10.469072 4.466232 2.539033 6.353773 8.933753 3.183115 7.255558 6.965934 7.670281 5.694080 4.933999 4.490968 10.142059 3.232443 4.314039 7.083580 2.174397 2.999505 9.261731 10.847455 11.231910 8.596905 1.103436 8.342047 8.218998 7.855522 7.117769 6.942093 7.963333 6.011483 5.633334 9.861033 3.411317 5.073643 11.276587 11.724170 10.254334 10.924417 11.684962 12.066157 8.971975 9.058109 9.096976 1.796152 1.757578 0.000000 8.470897 2.485837 9.264426 9.643549 6.204498 3.396124 8.856411 5.136436 5.004484 4.036927 4.807058 6.226131 5.603028 4.631407 6.151655 7.210453 7.447864 7.189548 7.625148 2.128178 5.164328 4.973029 7.762458 8.028737 1.099810 5.738642 4.486401 6.066971 3.536991 4.767724 3.809393 5.448003 5.453148 6.023732 7.877920 4.713866 6.196791 5.371807 5.028366 4.524199 6.045270 7.881544 7.180209 8.791351 7.696471 8.251881 9.045384 0.000000 7.167336 3.167882 7.675008 8.266261 5.062089 2.849112 7.396848 4.280218 4.575824 2.946548 4.326486 5.022173 4.679649 4.231163 5.253684 5.817548 6.246577 6.074544 6.278993 2.199907 5.221125 4.575424 6.694735 7.023944 1.105518 5.008272 4.423150 5.680424 2.240254 3.434463 3.468655 5.216408 4.771823 5.403656 6.382249 5.125873 6.210826 5.428813 4.297162 4.474256 5.674985 7.033555 6.100357 7.648183 6.909085 7.135342 8.049430 1.791040 0.000000 7.013511 3.171399 7.898488 8.185590 4.708756 2.881623 7.396821 3.754739 3.441042 2.978061 3.038348 4.592100 3.850421 4.338865 4.463028 5.655612 6.049123 5.596432 6.068736 2.208176 4.884625 5.160726 6.573523 6.540297 1.104446 4.545618 3.148886 4.510694 2.312966 3.904802 2.037485 3.730317 4.897864 4.386655 6.417842 4.740877 5.977410 4.765974 5.215744 5.061304 6.206709 6.673107 6.191439 7.624691 6.252535 6.905245 7.498125 1.786976 1.789023 0.000000 0.3794753 0.1193663 0.1037868 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= 286 286 286 286 286 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 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 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= 20100 NPrTT= 102075 LenC2= 17136 LenP2D= 52973. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 2.82D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 283 283 283 283 284 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1163.77022218552 -1163.87649474814 -0.106272562625 -1161.50079364777 2.375701100375 -1164.24238606697 -2.741592419207 -1164.22382915102 0.018556915951 -1164.19586260771 0.027966543314 -1164.45476173742 -0.258899129714 -1164.46142788782 -0.006666150402 -1164.48727071242 -0.025842824599 -1164.48842046840 -0.001149755982 -1164.48855567147 -0.000135203065 -1164.48857910953 -0.000023438059 -1164.48858831192 -0.000009202392 -1164.48859641648 -0.000008104556 -1164.48892379544 -0.000327378967 -1164.48892639968 -0.000002604240 -1164.48891398237 0.000012417311 -1164.48892909106 -0.000015108689 -1164.48893020600 -0.000001114940 -1164.48893023402 -0.000000028016 -1164.48893023551 -0.000000001488 -1164.48893023570 -0.000000000189 -1164.48893023573 -0.000000000030 -1164.48893024 23 1.160637392176e+03 -7.362920975503e+03 2.714178490506e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292250 IEndB= 292250 NGot= 939524096 MDV= 939338787 LenX= 939338787 LenY= 939248346 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. 2.40280316e+00 5.49127861e-01 5.88300879e-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 8 8 8 7 7 7 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 -0.043693753 -0.009134557 -0.006872086 0.044650789 0.015986279 0.020458679 -0.000167705 -0.049453191 -0.019666234 -0.042998692 0.028962943 -0.002902729 -0.012673131 0.011560182 -0.000002289 -0.012308110 0.007727070 -0.006735523 0.007313298 -0.004933484 0.000491866 -0.002533577 -0.003568383 0.010844670 -0.007426976 0.005626246 0.006458405 0.001825851 -0.004656890 -0.014005205 -0.003212938 -0.003143426 0.003207215 0.002237481 -0.008345352 -0.003941092 0.005424623 0.013054106 0.006760705 0.020655490 0.015297872 0.007565845 0.010507452 -0.012064272 -0.001067768 0.001467661 -0.011861912 -0.010929016 0.033252977 0.003396760 0.007153311 -0.019288717 0.028901804 0.004878576 0.032878448 -0.006115672 0.009634064 -0.027535999 -0.011993721 -0.012346225 0.017010357 -0.017514366 0.014785952 0.007473084 -0.002961603 -0.007474863 0.005433869 -0.001557517 -0.002888496 0.004624227 0.024953116 0.011602500 -0.005396816 -0.001712833 -0.007014763 0.003923895 -0.008363837 -0.003467903 0.009164510 -0.001805823 -0.002634096 -0.001646970 -0.004328591 0.003446003 -0.002853761 0.004732896 -0.000340379 -0.007175673 -0.009546416 -0.004712883 0.003923911 0.006731679 -0.003613827 -0.001652798 0.005770407 0.002391381 -0.009286946 -0.003092624 0.000858147 -0.000204945 0.003671788 0.001636464 -0.001461031 -0.006759739 0.001805632 -0.002157278 0.006257875 -0.005064737 0.004157550 -0.007321350 0.003082133 -0.007115230 0.002401386 0.005013844 -0.002638052 -0.002138048 -0.005882728 0.001975985 0.005417222 0.001597042 0.004233058 -0.004921389 0.001627836 0.007273678 -0.000088165 0.005667194 0.010005556 0.001272838 -0.001703465 -0.004502016 -0.001337864 -0.000477673 0.007158993 0.005092446 0.004086253 -0.009189856 -0.003629177 -0.002079969 -0.007872689 -0.002274892 -0.005829710 0.002737368 0.003855594 0.002526242 -0.006019710 -0.002008277 -0.005292364 -0.008296741 0.005962863 -0.000633934 0.049453191 0.011895221 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1164.52943044979 -1164.52945817457 -0.000027724776 -1164.52945819624 -0.000000021669 -1164.52945827888 -0.000000082640 -1164.52945837820 -0.000000099320 -1164.52945838505 -0.000000006850 -1164.52945838571 -0.000000000663 -1164.52945838606 -0.000000000343 -1164.52945838597 0.000000000089 -1164.52945839 9 1.158967094587e+03 -7.289230134709e+03 2.678402647963e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292250 IEndB= 292250 NGot= 939524096 MDV= 939338787 LenX= 939338787 LenY= 939248346 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 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50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 N 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|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 1.13253 0.85917 0.97343 0.87073 1.09917 1.26106 1.01523 0.25599 0.39997 0.38336 1.13251 0.85920 0.96881 0.87353 1.04308 1.29298 1.04416 0.23806 0.44035 0.40165 1.13276 0.85882 0.99139 0.92974 1.34883 0.93080 1.00701 0.44191 0.24276 0.31800 1.13275 0.85884 0.98974 0.93432 0.97672 1.14419 1.16842 0.24672 0.34739 0.40684 1.15920 0.83100 0.81339 0.76819 0.95068 0.95811 1.16725 0.08638 0.06186 0.43958 1.15923 0.83107 0.81805 0.71547 0.93437 0.95952 1.17307 0.06649 0.03396 0.43068 1.15968 0.83046 0.89403 0.65462 0.97992 0.95508 0.96922 0.14626 0.15008 0.24299 1.17436 0.81401 0.72941 0.61169 0.78991 0.91265 0.88478 0.02076 0.08959 0.06122 1.17424 0.81417 0.71863 0.65643 0.91222 0.87605 0.88713 0.17691 0.08111 0.14446 1.17431 0.81413 0.72828 0.67984 0.78674 0.95405 0.89667 0.08005 0.23131 0.14232 1.17421 0.81412 0.71894 0.67472 0.87197 0.89869 0.91881 0.11901 0.16036 0.21176 1.17432 0.81390 0.75312 0.38178 0.86090 0.87681 0.85045 -0.03511 -0.06227 0.10084 1.17437 0.81384 0.75465 0.40325 0.89971 0.89883 0.78767 -0.04770 -0.15217 0.13452 1.17442 0.81411 0.73667 0.55085 0.86069 0.81074 0.89485 0.03472 0.09320 0.03593 1.17435 0.81393 0.74591 0.60203 0.89435 0.91858 0.81552 0.13071 0.23971 0.23491 1.17432 0.81390 0.75208 0.60133 0.87893 0.96016 0.79212 0.15961 0.17542 0.20718 1.17458 0.81413 0.79364 0.25104 0.89592 0.83884 0.73235 0.03103 0.10423 0.16543 1.17441 0.81387 0.75861 0.39806 0.90300 0.88327 0.78501 -0.01658 -0.18391 0.10320 1.17436 0.81382 0.75696 0.44663 0.81940 0.91893 0.83879 -0.02447 -0.12413 0.14662 1.17457 0.81420 0.79278 0.23834 0.87429 0.85659 0.74081 0.02914 0.05868 0.16416 1.17424 0.81431 0.72415 0.70078 0.90698 0.94158 0.86369 0.19167 0.23116 0.14172 1.17423 0.81430 0.72371 0.70367 0.90466 0.93817 0.87040 0.19503 0.22640 0.14657 1.17419 0.81423 0.72482 0.73041 0.89329 0.92108 0.92312 0.18471 0.24752 0.19878 1.17418 0.81429 0.72543 0.72222 0.90760 0.88744 0.93934 0.17384 0.19656 0.24292 1.17419 0.81422 0.72401 0.73429 0.91754 0.90187 0.91696 0.20716 0.22189 0.19651 0.52192 0.22923 0.51098 0.25673 0.51262 0.25483 0.51728 0.21787 0.51200 0.24387 0.51368 0.25607 0.51019 0.24012 0.52271 0.29209 0.51572 0.23935 0.49926 0.16291 0.50468 0.21967 0.50954 0.27874 0.51234 0.28561 0.51035 0.27881 0.50520 0.22250 0.50972 0.27890 0.50537 0.25182 0.50793 0.26119 0.50465 0.21533 0.51318 0.27437 0.50474 0.24765 0.50394 0.23527 0.50506 0.22171 0.50609 0.25405 0.51022 0.26358 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 O O O N N N 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 -0.250643 -0.294333 -0.202015 -0.205927 -0.235628 -0.121910 0.017672 -0.088390 -0.441352 -0.487698 -0.562592 0.285269 0.333038 -0.006156 -0.570009 -0.515059 0.198813 0.381059 0.233079 0.256440 -0.690279 -0.697145 -0.812141 -0.783827 -0.808640 0.248845 0.232291 0.232548 0.264854 0.244131 0.230253 0.249691 0.185199 0.244937 0.337825 0.275657 0.211720 0.202048 0.210844 0.272295 0.211379 0.242811 0.230878 0.280026 0.212448 0.247616 0.260790 0.273234 0.239860 0.226195 0.00000 1.85594889e+00 8.44875044e-01 1.14661540e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.7174 2.1475 2.9144 5.9463 -198.5030 -148.8170 -148.4630 -32.2950 -5.9860 0.4625 -33.2420 16.4440 16.7980 -32.2950 -5.9860 0.4625 -33.0297 33.1103 23.4648 -12.6966 -34.4564 80.9735 -0.5733 10.4670 11.3360 10.3164 -11736.9143 -2717.9213 -1077.2794 -514.6468 -249.7565 -60.0329 62.9226 -47.5278 33.5088 -2217.8792 -1944.6926 -631.5928 13.7960 -7.1152 6.2220 0 -1164.5294584 8.332E-9 1.894E-5 -24.7146011,12.2256848,12.4889163,-24.0105584,-4.4504157,0.3438711 C01 [X(C18H25N3O4)] 1.8559489 0.844875 1.1466154 @ 0.000007558 0.000010918 0.000006218 0.000006502 -0.000015244 0.000026476 0.000021035 -0.000058733 -0.000041002 0.000015471 0.000004230 0.000005999 0.000002361 -0.000007673 -0.000021264 0.000014688 -0.000065618 -0.000041568 -0.000006181 0.000081699 0.000047888 -0.000007390 0.000012596 0.000034921 -0.000007846 -0.000023038 0.000003539 0.000045680 0.000023795 -0.000003346 -0.000017153 -0.000011483 -0.000013574 -0.000005141 -0.000008278 0.000001874 0.000011092 0.000019428 0.000009861 -0.000077683 0.000043653 0.000006617 0.000015662 0.000008468 -0.000005396 0.000020097 0.000015485 0.000005857 -0.000017698 -0.000027976 0.000007356 -0.000027271 0.000005308 -0.000008789 -0.000047666 -0.000039619 -0.000034941 0.000005581 0.000003975 0.000001292 0.000015258 -0.000012847 0.000007035 0.000006667 0.000027252 -0.000017632 -0.000003760 0.000010613 -0.000000273 0.000039770 0.000019962 0.000021726 0.000019616 0.000000856 -0.000019688 -0.000000310 -0.000013452 -0.000005976 0.000007016 0.000007041 0.000004687 0.000002861 -0.000001774 0.000000619 -0.000002784 -0.000016651 0.000007322 -0.000017871 -0.000013528 0.000008531 0.000009262 0.000010539 0.000003496 -0.000002476 0.000004384 0.000005189 0.000004244 -0.000004225 -0.000016170 -0.000000255 -0.000000226 0.000000620 -0.000000497 0.000000061 -0.000002174 0.000004776 0.000006579 -0.000001932 0.000004353 -0.000005957 0.000010386 -0.000006374 0.000008002 0.000006234 -0.000003045 -0.000010819 0.000003686 0.000001540 -0.000000202 0.000003305 0.000010475 -0.000005663 0.000010533 0.000000953 -0.000003135 0.000003377 0.000002825 0.000002255 -0.000003372 0.000000761 -0.000003170 -0.000000798 -0.000000330 -0.000000690 -0.000002722 -0.000016005 0.000001103 -0.000010760 -0.000016191 -0.000003568 -0.000012599 -0.000006923 0.000003028 -0.000002165 -0.000002842 0.000017217 0.000002246 -0.000002416 0.000005121 0.000009253 322.2102999999998 AuxInfo=1/0/N:21,22,24,25,23,11,9,15,16,10,14,18,20,17,13,8,19,12,6,5,7,2,1,3,4/E:(1,2)(24,25)/CRV:8.3,9.3,12.3,13.3,14.3,15.3,17.3,18.3,22.1,23.1,24.1,25.1/rA:50O1O1O1O1NNNCCCCC3C3CC3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s4;s5;s8;s6s8;s9;s5;s11s12;s6;s13;s12;s1s5;s15;s7s16s18;s2s6;s14;s14;s17;s18;s20;s8;s9;s9;s10;s10;s11;s11;s14;s15;s16;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000103781 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C18H25N3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 322.2102999999998 0 1 AuxInfo=1/0/N:21,22,24,25,23,11,9,15,16,10,14,18,20,17,13,8,19,12,6,5,7,2,1,3,4/E:(1,2)(24,25)/CRV:8.3,9.3,12.3,13.3,14.3,15.3,17.3,18.3,22.1,23.1,24.1,25.1/rA:50O1O1O1O1NNNCCCCC3C3CC3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s4;s5;s8;s6s8;s9;s5;s11s12;s6;s13;s12;s1s5;s15;s7s16s18;s2s6;s14;s14;s17;s18;s20;s8;s9;s9;s10;s10;s11;s11;s14;s15;s16;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20728.inp" -scrdir="/scratch/" chk=000103781-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 000103781 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 16 16 16 14 14 14 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 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000218 0.000043 0.067391 0.024336 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.249969e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2287.3308451980 300 700 300 93 93 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 0 322.2102999999998 AuxInfo=1/0/N:21,22,24,25,23,11,9,15,16,10,14,18,20,17,13,8,19,12,6,5,7,2,1,3,4/E:(1,2)(24,25)/CRV:8.3,9.3,12.3,13.3,14.3,15.3,17.3,18.3,22.1,23.1,24.1,25.1/rA:50O1O1O1O1NNNCCCCC3C3CC3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s4;s5;s8;s6s8;s9;s5;s11s12;s6;s13;s12;s1s5;s15;s7s16s18;s2s6;s14;s14;s17;s18;s20;s8;s9;s9;s10;s10;s11;s11;s14;s15;s16;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.210750 0.000000 4.307449 10.045608 0.000000 5.798226 10.826542 2.273762 0.000000 2.349250 6.049740 5.025144 6.089188 0.000000 5.899376 2.328399 8.003686 8.996361 3.817491 0.000000 4.631018 9.841176 1.291655 1.293544 4.939830 7.907267 0.000000 3.702498 4.687266 6.361582 7.298942 1.493550 2.538035 6.197443 0.000000 4.639026 4.809561 7.043689 7.538010 2.484903 3.191991 6.608924 1.544694 0.000000 4.613275 3.696943 6.544379 7.577579 2.502855 1.475941 6.460325 1.565278 2.623350 0.000000 5.060472 5.369720 6.479657 6.578798 2.962668 3.969733 5.815237 2.561056 1.540084 3.200629 0.000000 2.861651 6.626283 4.134868 4.824169 1.442635 4.571984 3.769612 2.497101 2.910562 3.174473 2.583837 0.000000 4.204114 6.345412 4.987863 5.091182 2.485026 4.636283 4.295520 2.870508 2.557573 3.457870 1.520821 1.427508 0.000000 6.147505 2.813276 8.831039 10.044518 4.405462 1.507299 8.882273 3.161802 3.980503 2.530889 5.103080 5.478904 5.768006 0.000000 5.116410 7.321555 4.764193 4.272558 3.768488 5.812600 3.785281 4.267352 3.860657 4.661920 2.524515 2.446793 1.413314 7.052899 0.000000 2.777914 7.779512 2.727341 3.612255 2.492077 5.700568 2.449738 3.778856 4.324138 4.237222 3.859377 1.414127 2.443025 6.578767 2.787518 0.000000 1.264885 7.012679 5.050379 6.447267 1.416414 4.708408 5.245871 2.536695 3.629639 3.509721 4.301923 2.501265 3.749682 4.913100 4.915180 2.992988 0.000000 5.125719 8.425578 3.675784 2.874567 4.343734 6.791218 2.542647 5.179015 5.054130 5.503583 3.860153 2.901149 2.499288 7.990962 1.413595 2.491077 5.240534 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4.246367 4.571782 3.571464 5.372330 5.450881 4.873713 4.550446 6.166180 4.002750 6.684802 5.196583 2.393394 1.781000 0.000000 4.973934 3.910468 6.157077 6.970532 2.822581 2.122400 5.939655 2.198933 2.850792 1.100651 2.856669 2.963030 2.969342 3.461234 3.957356 3.930818 4.032151 4.790838 4.716866 2.642427 4.507604 4.359731 4.615112 6.069343 2.442641 3.080976 3.134586 3.874749 0.000000 4.284300 4.325885 6.180299 7.508060 2.614643 2.121665 6.312368 2.171160 3.537063 1.109894 4.110180 3.397571 4.044028 2.733320 5.191738 4.174767 3.265694 5.797896 5.299733 3.257056 4.076802 3.461627 3.430096 7.198835 3.719194 2.528148 3.862766 4.318238 1.774546 0.000000 5.863485 4.728975 6.895484 6.948259 3.644640 3.675020 6.221853 3.024364 2.186630 3.126099 1.107884 3.242736 2.145072 4.998090 2.833616 4.418434 5.047402 4.168592 4.766507 3.682497 5.377644 6.203816 5.856609 5.206843 3.062420 3.976101 2.403840 3.068171 2.535390 4.108768 0.000000 5.711381 6.075916 7.076133 6.885027 3.822532 4.905293 6.277230 3.487225 2.178393 4.266270 1.106106 3.356927 2.158696 5.973198 2.746047 4.526871 5.053640 4.117279 4.805821 5.134256 6.063731 7.368152 5.938507 5.098552 4.753693 4.273970 2.645476 2.395750 3.942464 5.195220 1.760186 0.000000 5.244958 3.876241 8.212286 9.574303 3.784107 2.086387 8.364563 2.775481 3.893443 2.451781 5.104244 5.018546 5.555658 1.108678 6.895285 6.030948 4.034182 7.719326 7.279866 3.370293 2.163403 2.151342 3.288577 9.167773 4.595607 2.162165 3.770706 4.399431 3.526295 2.359629 5.206037 6.005753 0.000000 6.137291 7.404382 5.748607 4.970745 4.638239 6.189572 4.686188 4.885393 4.187120 5.224881 2.680321 3.430833 2.156217 7.500805 1.097219 3.884579 5.857950 2.157068 3.392007 6.294732 8.000703 8.676948 7.130194 2.690743 5.380726 5.914632 4.833727 4.586838 4.454904 5.897706 2.765580 2.574178 7.479621 0.000000 2.211029 8.243827 2.342175 3.861715 2.745120 6.052465 2.597539 4.158487 4.974035 4.583525 4.760884 2.184965 3.442069 6.745752 3.875576 1.088742 2.735917 3.456982 2.152820 7.016080 7.740823 7.666942 4.159823 4.771415 6.823197 4.776537 5.997044 5.158278 4.452104 4.268160 5.333808 5.476758 6.060488 4.972731 0.000000 7.839128 2.424507 10.635017 11.584258 5.934908 2.833554 10.510188 4.483291 4.601078 4.151424 5.735982 6.900695 6.826496 2.184246 8.057954 8.175109 6.574257 9.215429 9.209099 2.932046 1.101165 2.835089 5.966498 10.505470 4.380030 4.062289 3.735914 5.131998 4.861798 4.718489 5.522562 6.322859 3.082430 8.252360 8.512699 0.000000 7.253252 3.951962 10.557810 11.759127 5.774993 3.482394 10.599622 4.516731 4.977406 4.471139 6.363029 7.000887 7.248721 2.183977 8.603193 8.190148 6.025951 9.640942 9.396355 4.170344 1.105566 2.800037 5.055609 11.047018 5.658805 3.721934 4.374888 5.260672 5.438145 4.737179 6.417540 6.998260 2.494391 8.981362 8.324943 1.794486 0.000000 6.434655 3.591005 9.611308 10.550890 4.661545 2.778933 9.471568 3.276713 3.342072 3.563302 4.735785 5.740237 5.772131 2.204003 7.103607 7.052792 5.189553 8.241645 8.160019 3.473210 1.105935 3.534108 4.578819 9.604821 4.743914 2.650091 2.648439 3.614975 4.416898 4.179732 4.859980 5.271589 2.515408 7.397676 7.368689 1.792676 1.790589 0.000000 6.964963 3.519163 9.005868 10.456140 5.525324 2.753056 9.265225 4.644970 5.744698 3.478746 6.577485 6.455801 6.921749 2.199941 8.052785 7.242024 5.893137 8.756437 8.330014 3.324270 3.530869 1.105408 5.342013 10.076842 4.431222 4.444122 5.506611 6.519722 4.139027 3.083898 6.301845 7.580015 2.501123 8.583534 7.232188 3.846532 3.811509 4.380153 0.000000 8.120516 2.399232 10.334513 11.562375 6.387190 2.849579 10.426703 5.183667 5.886790 4.136249 6.776513 7.299078 7.475777 2.191366 8.614881 8.300286 6.935499 9.531635 9.330278 2.867983 2.829262 1.100900 6.341120 10.805289 4.222156 4.931311 5.320412 6.662679 4.746623 4.200596 6.378590 7.640728 3.077866 8.955961 8.463352 2.649781 3.155939 3.852892 1.793700 0.000000 7.509525 3.940633 10.217009 11.692995 6.190380 3.474740 10.473958 5.164915 6.131938 4.425117 7.262977 7.345020 7.812349 2.181697 9.076837 8.269466 6.371099 9.895397 9.469183 4.114926 2.811027 1.105439 5.450133 11.284615 5.522217 4.606591 5.736878 6.703800 5.304912 4.198535 7.122000 8.152781 2.468161 9.581385 8.232149 3.191757 2.587501 3.814028 1.789860 1.793631 0.000000 3.107534 6.781845 7.239038 8.584303 2.923912 4.704752 7.416048 2.976528 3.868150 4.092726 5.123923 4.290068 5.180939 4.306997 6.517488 5.108003 2.199948 7.129386 6.461494 6.039616 4.544357 5.484878 1.105868 8.626203 6.875057 2.160356 4.375553 3.539018 4.985310 4.003453 5.861878 5.739446 3.357526 7.282282 4.934862 5.601753 4.615138 4.035827 5.697320 6.415677 5.526767 0.000000 3.210707 6.095770 6.761815 8.376165 2.816147 3.913458 7.116500 2.833583 4.230491 3.263497 5.337450 4.197742 5.241183 3.484339 6.550280 4.864329 2.208989 7.054146 6.262017 5.308704 4.284153 4.339705 1.104951 8.564482 6.155823 2.203722 4.681247 4.363696 4.206736 2.750324 5.823279 6.208235 2.400537 7.386649 4.556510 5.320154 4.401843 4.177287 4.283030 5.371784 4.430743 1.792681 0.000000 2.479306 7.826850 6.520502 8.211098 3.401220 5.612066 6.991655 3.988289 5.176432 4.779771 6.183577 4.618530 5.836685 5.227597 7.037121 4.971402 2.123647 7.326208 6.354084 6.999472 5.828958 6.091334 1.099833 8.805591 7.733627 3.430012 5.825775 4.981311 5.584299 4.287968 6.888597 6.906841 4.143112 7.963476 4.427851 6.903164 5.825518 5.543104 6.016006 7.137207 6.062661 1.784813 1.791197 0.000000 7.244775 9.365408 5.409546 3.848841 6.274262 8.139789 4.163213 6.841049 6.370720 7.052288 4.912150 4.865697 4.005473 9.482416 2.592578 4.645200 7.298020 2.157195 3.497572 8.222323 10.141691 10.536457 8.730128 1.103527 7.133132 7.888018 7.085335 6.715797 6.182802 7.514283 4.945459 4.818255 9.393180 2.285008 5.602468 10.413160 11.110697 9.594860 10.278319 10.838026 11.461482 9.042835 9.034156 9.408844 0.000000 6.984425 9.883574 4.166099 2.515552 6.385604 8.468203 3.008927 7.190502 7.097854 7.240438 5.788138 4.962042 4.562616 9.764144 3.309951 4.276607 7.225095 2.184457 2.929739 8.672857 10.647039 10.669415 8.704701 1.103757 7.607647 8.227273 7.909759 7.502356 6.370916 7.446645 5.830820 5.976861 9.564694 3.526724 5.007108 11.009130 11.563916 10.213202 10.238038 11.059749 11.569011 9.218211 8.967313 9.247086 1.795233 0.000000 6.723925 10.469073 4.466231 2.539032 6.353774 8.933753 3.183115 7.255559 6.965935 7.670281 5.694080 4.933999 4.490969 10.142059 3.232444 4.314040 7.083581 2.174397 2.999505 9.261732 10.847456 11.231911 8.596906 1.103436 8.342048 8.218998 7.855523 7.117770 6.942094 7.963333 6.011483 5.633335 9.861033 3.411317 5.073643 11.276587 11.724170 10.254334 10.924417 11.684963 12.066157 8.971975 9.058109 9.096976 1.796152 1.757578 0.000000 8.470898 2.485836 9.264427 9.643550 6.204497 3.396124 8.856411 5.136436 5.004484 4.036927 4.807058 6.226131 5.603029 4.631407 6.151655 7.210453 7.447864 7.189548 7.625149 2.128178 5.164327 4.973029 7.762458 8.028738 1.099810 5.738642 4.486401 6.066971 3.536991 4.767724 3.809394 5.448003 5.453148 6.023733 7.877920 4.713866 6.196791 5.371807 5.028366 4.524199 6.045270 7.881544 7.180209 8.791350 7.696472 8.251882 9.045385 0.000000 7.167336 3.167882 7.675008 8.266260 5.062088 2.849111 7.396848 4.280218 4.575824 2.946547 4.326486 5.022172 4.679649 4.231163 5.253683 5.817547 6.246576 6.074544 6.278993 2.199907 5.221125 4.575425 6.694735 7.023944 1.105518 5.008272 4.423150 5.680423 2.240253 3.434462 3.468655 5.216407 4.771823 5.403656 6.382248 5.125873 6.210825 5.428813 4.297163 4.474256 5.674985 7.033555 6.100357 7.648183 6.909085 7.135341 8.049430 1.791040 0.000000 7.013512 3.171399 7.898488 8.185589 4.708756 2.881623 7.396821 3.754739 3.441043 2.978062 3.038348 4.592100 3.850422 4.338866 4.463027 5.655612 6.049123 5.596432 6.068737 2.208176 4.884625 5.160727 6.573524 6.540297 1.104447 4.545618 3.148886 4.510694 2.312966 3.904802 2.037485 3.730317 4.897865 4.386655 6.417843 4.740878 5.977410 4.765975 5.215745 5.061305 6.206709 6.673107 6.191439 7.624691 6.252535 6.905245 7.498125 1.786976 1.789022 0.000000 C18H25N3O4 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 0 322.2102999999998 AuxInfo=1/0/N:21,22,24,25,23,11,9,15,16,10,14,18,20,17,13,8,19,12,6,5,7,2,1,3,4/E:(1,2)(24,25)/CRV:8.3,9.3,12.3,13.3,14.3,15.3,17.3,18.3,22.1,23.1,24.1,25.1/rA:50O1O1O1O1NNNCCCCC3C3CC3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3s4;s5;s8;s6s8;s9;s5;s11s12;s6;s13;s12;s1s5;s15;s7s16s18;s2s6;s14;s14;s17;s18;s20;s8;s9;s9;s10;s10;s11;s11;s14;s15;s16;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3794753 0.1193663 0.1037868 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= 20100 NPrTT= 102075 LenC2= 17136 LenP2D= 52973. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 2.82D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 281 282 283 283 283 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1163.80849895391 -1163.90567870720 -0.097179753288 -1161.52935484409 2.376323863110 -1164.21849615564 -2.689141311555 -1164.15896948511 0.059526670536 -1164.30293982005 -0.143970334946 -1164.44033604568 -0.137396225629 -1164.50059486852 -0.060258822843 -1164.52643927352 -0.025844404999 -1164.52864909151 -0.002209817989 -1164.52910092682 -0.000451835311 -1164.52922638538 -0.000125458555 -1164.52927431685 -0.000047931469 -1164.52931175259 -0.000037435744 -1164.52931546759 -0.000003715004 -1164.52939553520 -0.000080067604 -1164.52939983801 -0.000004302808 -1164.52938357806 0.000016259942 -1164.52940094290 -0.000017364840 -1164.52940229522 -0.000001352312 -1164.52940231773 -0.000000022517 -1164.52940231886 -0.000000001128 -1164.52940231901 -0.000000000145 -1164.52940231902 -0.000000000013 -1164.52940232 24 1.158967321130e+03 -7.289230131954e+03 2.678402563308e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 292750 IEndB= 292750 NGot= 939524096 MDV= 939338287 LenX= 939338287 LenY= 939247846 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= 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= 939523292 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= 740000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.93D-14 1.00D-09 XBig12= 5.69D+02 8.21D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.93D-14 1.00D-09 XBig12= 4.84D+02 7.88D+00. 150 vectors produced by pass 2 Test12= 1.93D-14 1.00D-09 XBig12= 1.17D+00 7.48D-02. 150 vectors produced by pass 3 Test12= 1.93D-14 1.00D-09 XBig12= 6.27D-04 1.92D-03. 90 vectors produced by pass 4 Test12= 1.93D-14 1.00D-09 XBig12= 7.30D-08 2.27D-05. 9 vectors produced by pass 5 Test12= 1.93D-14 1.00D-09 XBig12= 1.19D-11 5.72D-07. 2 vectors produced by pass 6 Test12= 1.93D-14 1.00D-09 XBig12= 4.35D-15 7.66D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 701 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 240.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 310.625 -16.074 244.969 -21.550 -16.806 165.958 539.144 -14.781 502.008 -51.551 -76.772 303.623 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9505.600S 2017-07-29T11:13:16.000+02:00 -18.79295 -18.79220 -18.75283 -18.73608 -14.20435 -14.06574 -14.04430 -10.02358 -10.00835 -9.97579 -9.97525 -9.97229 -9.96284 -9.95879 -9.95016 -9.94841 -9.93383 -9.92968 -9.92911 -9.92861 -9.92205 -9.91251 -9.90254 -9.89371 -9.89115 -1.10227 -0.96961 -0.95129 -0.94566 -0.89468 -0.86474 -0.81682 -0.76660 -0.74595 -0.72702 -0.72343 -0.69713 -0.68655 -0.66870 -0.65562 -0.63510 -0.62806 -0.61614 -0.58076 -0.57480 -0.56916 -0.54829 -0.50615 -0.49155 -0.48256 -0.47249 -0.46614 -0.46029 -0.45632 -0.44614 -0.44287 -0.43610 -0.43069 -0.42282 -0.41768 -0.41366 -0.40655 -0.39871 -0.39824 -0.39038 -0.38680 -0.38354 -0.37760 -0.37286 -0.37028 -0.36647 -0.36125 -0.35096 -0.35043 -0.34933 -0.33944 -0.33342 -0.33092 -0.32623 -0.32388 -0.32165 -0.31941 -0.30731 -0.30669 -0.27425 -0.26108 -0.25231 -0.24831 -0.22852 -0.22386 -0.21636 -0.21084 -0.20362 -0.12986 -0.07054 -0.05347 -0.03555 -0.02661 0.02976 0.03647 0.04937 0.05707 0.06069 0.06977 0.07781 0.08231 0.08505 0.09024 0.09524 0.10106 0.10437 0.10826 0.11097 0.11245 0.11673 0.12139 0.12739 0.13257 0.13804 0.14072 0.14422 0.14685 0.15230 0.15559 0.16097 0.16344 0.16786 0.16952 0.17342 0.17645 0.17949 0.18072 0.18636 0.19418 0.19568 0.19716 0.20153 0.20280 0.21320 0.21947 0.22233 0.22860 0.23649 0.23823 0.24332 0.24426 0.25999 0.26028 0.26655 0.26987 0.27797 0.28170 0.28361 0.29127 0.29504 0.30165 0.30835 0.30981 0.31969 0.32492 0.32593 0.33032 0.33256 0.33707 0.34292 0.35191 0.35799 0.36078 0.36962 0.37068 0.37971 0.38291 0.38997 0.39646 0.40507 0.40671 0.41382 0.41907 0.42631 0.43067 0.43652 0.44880 0.45194 0.46517 0.47070 0.47396 0.47566 0.48671 0.49115 0.49845 0.50814 0.51445 0.52309 0.53775 0.54505 0.56035 0.56933 0.57202 0.58155 0.59972 0.61230 0.62199 0.63052 0.65385 0.65781 0.66919 0.67533 0.69194 0.69530 0.72295 0.72585 0.73573 0.74573 0.76227 0.77530 0.79197 0.79628 0.81354 0.82173 0.84357 0.85956 0.86449 0.87682 0.87917 0.89003 0.90964 0.91460 0.92396 0.93542 0.93932 0.96003 0.96840 0.98150 1.00103 1.00292 1.01134 1.02438 1.04534 1.05338 1.06226 1.06988 1.07612 1.09064 1.09514 1.09750 1.10520 1.10896 1.11982 1.12961 1.14243 1.14711 1.16368 1.17237 1.18228 1.19417 1.20574 1.21850 1.23648 1.26881 1.27806 1.29735 1.32217 1.33954 1.35957 1.37476 1.41080 1.42176 1.43379 1.48918 1.50310 1.56021 1.59054 1.65521 1.69526 1.74939 22.28719 22.39491 22.41267 22.49731 22.51429 22.54385 22.59040 22.60225 22.60495 22.61194 22.62717 22.63327 22.63624 22.65851 22.67901 22.68817 22.71710 22.78279 31.34878 31.49931 31.52787 41.46069 41.53601 41.55984 41.56554 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 O O O N N N 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 -0.250596 -0.294364 -0.202020 -0.205921 -0.235690 -0.121970 0.017652 -0.087838 -0.441440 -0.488021 -0.562628 0.285274 0.332950 -0.006154 -0.570024 -0.515038 0.198674 0.381044 0.233245 0.256461 -0.690160 -0.697087 -0.812097 -0.783844 -0.808575 0.248800 0.232270 0.232503 0.264893 0.244161 0.230253 0.249700 0.185218 0.244932 0.337792 0.275625 0.211695 0.202017 0.210818 0.272254 0.211376 0.242801 0.230886 0.280017 0.212448 0.247621 0.260801 0.273245 0.239871 0.226167 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 O O O O N N N C C C C C C C C C C C C C C C C C C -0.250596 -0.294364 -0.202020 -0.205921 -0.235690 -0.121970 0.017652 0.160962 0.023333 0.021034 -0.082674 0.285274 0.332950 0.179065 -0.325093 -0.177245 0.198674 0.381044 0.233245 0.256461 -0.000822 -0.002639 -0.058393 -0.062973 -0.069293 0.00000 -1.85086518e+00 -8.19207246e-01 1.17286359e+00 3.10625015e+02 -1.60736436e+01 2.44969487e+02 -2.15495755e+01 -1.68059868e+01 1.65957669e+02 -6.5833 -4.1723 0.0002 0.0005 0.0010 3.4573 18.9695 23.1995 31.6037 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 18.4740 22.4053 31.5598 42.7869 46.9340 67.2602 72.3096 94.2570 114.4223 125.0867 134.8615 139.1286 159.8497 168.8813 201.7459 210.8075 215.9774 219.5353 225.4566 229.6675 232.9613 248.7298 287.3380 305.4425 318.4131 322.9550 342.4290 361.4614 368.1712 393.2932 419.4930 426.8449 443.6025 448.4564 463.0362 472.4185 520.2220 545.2545 562.6905 569.7986 584.9467 586.4626 600.3876 636.4259 661.2005 682.0846 700.2943 713.5958 720.3198 734.6867 776.1185 816.0931 853.6827 865.8813 877.9952 905.8761 918.2132 920.6317 924.1113 943.1278 964.8191 966.4477 999.5745 1008.0393 1022.4590 1026.7579 1030.0006 1032.1045 1041.9556 1077.3984 1091.5150 1124.6017 1137.2949 1143.6115 1155.7610 1174.6554 1188.1461 1197.3019 1205.8355 1207.7070 1221.6978 1233.5881 1261.7194 1281.6758 1282.3640 1309.5417 1315.5092 1330.2871 1334.3090 1344.6537 1357.8153 1364.3898 1371.5635 1373.4773 1373.7461 1378.6337 1387.2936 1391.4832 1408.4234 1416.1675 1428.9492 1445.7786 1453.5210 1454.0357 1454.9627 1455.8993 1464.0490 1468.6756 1470.8059 1473.1091 1480.8719 1482.4364 1490.7324 1494.4839 1499.3409 1565.3492 1587.6171 1593.2281 1623.5883 2970.2229 2980.2695 2982.3635 2985.4446 2986.3472 2990.9263 2993.0188 2993.9992 3003.3300 3031.6959 3065.6313 3071.7625 3073.2765 3077.9991 3079.1732 3081.0821 3086.5018 3092.7254 3103.8520 3114.4793 3119.2851 3120.2711 3128.0357 3128.9414 3220.3714 5.7660 4.0111 11.7144 4.2261 4.2465 4.7597 3.7750 3.8856 3.2250 4.9089 3.9036 1.9189 3.6314 1.4645 1.4761 1.5686 1.6260 1.3610 1.8393 1.3929 1.3973 3.4053 4.2824 4.4757 3.1437 3.9558 3.9301 2.6402 3.3391 5.1327 3.8201 4.6844 3.5396 2.4963 3.4134 3.2539 3.8821 4.4721 3.5376 3.7682 3.3572 4.7762 4.5007 3.5991 3.3498 3.6964 4.5760 6.2114 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