Gaussian 09 GINC-KIMIK2111 CBGUSER 000131453 EM64L-G09RevD.01 16-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 366.32729999999975 0 1 AuxInfo=1/0/N:15,28,27,26,25,22,24,12,14,8,6,17,16,20,11,18,19,23,9,21,13,7,10,5,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,25.2/rA:49SOON2CCC3CC3C3C3C3C3C3CC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s6;s7s8;s1s4s5;s7;s9;s3s11;s12s13;s2;s1;s4s16;s3;s18;s19;s20;s19;s21;s22s23;s21;s23;s25;s26s27;s6;s6;s8;s8;s11;s12;s14;s15;s15;s15;s16;s17;s18;s18;s20;s22;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17221.inp" -scrdir="/scratch/" chk=000131453.chk nprocshared=8 mem=21GB #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 000131453 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 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 11 11 12 12 13 14 15 15 15 16 16 17 18 18 18 19 19 20 20 21 21 22 22 23 23 24 25 25 26 26 27 27 28 10 16 5 15 13 18 10 17 6 7 10 8 29 30 9 11 9 31 32 12 13 33 14 34 14 35 36 37 38 17 39 40 19 41 42 20 22 21 43 23 25 24 44 24 26 45 27 46 28 47 28 48 49 1.7169 1.715 1.4256 1.4231 1.3625 1.4261 1.3155 1.3812 1.551 1.5104 1.5266 1.5364 1.1007 1.0954 1.4024 1.3882 1.4957 1.0935 1.0947 1.385 1.3964 1.0827 1.3963 1.0847 1.4033 1.0871 1.0932 1.0939 1.0949 1.3791 1.0804 1.0816 1.5005 1.0982 1.0983 1.3908 1.3873 1.4044 1.0884 1.4153 1.4045 1.3952 1.0866 1.4044 1.4044 1.088 1.3952 1.088 1.3951 1.088 1.3917 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 10 5 13 10 2 2 2 6 6 7 5 5 5 8 8 29 5 5 9 6 6 6 9 9 31 7 7 8 1 1 4 7 7 13 9 9 14 3 3 11 12 12 13 2 2 2 36 36 37 1 1 17 4 4 16 3 3 3 19 19 41 18 18 20 19 19 21 20 20 23 19 19 24 21 21 24 22 22 23 21 21 27 23 23 28 25 25 28 26 26 27 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 16 15 18 17 6 7 10 7 10 10 8 29 30 29 30 30 9 11 11 9 31 32 31 32 32 8 12 12 4 5 5 13 33 33 14 34 34 11 14 14 13 35 35 36 37 38 37 38 38 17 39 39 16 40 40 19 41 42 41 42 42 20 22 22 21 43 43 23 25 25 24 44 44 24 26 26 23 45 45 27 46 46 28 47 47 28 48 48 27 49 49 89.2332 111.7298 117.0209 108.9169 110.5618 108.5439 108.4722 100.1248 112.3519 116.5231 106.736 109.4882 114.7587 108.5431 111.2775 105.9182 110.8608 128.4611 120.6751 100.9093 111.3253 111.4028 112.5106 110.2633 110.1525 111.0516 121.1724 127.7446 116.3409 119.1324 124.5267 118.4773 117.3972 124.1247 118.3394 121.1566 120.504 119.7201 119.6194 120.6601 120.6684 119.4124 119.919 112.2521 112.9954 106.9879 110.7768 106.339 107.0486 109.596 121.7788 128.6251 115.9129 119.1597 124.9274 109.0487 110.797 110.9104 108.6478 108.2234 109.1469 119.6645 119.664 120.6715 120.3678 119.7547 119.8774 119.2762 121.4514 119.2724 119.7323 120.9795 119.288 119.2706 119.2788 121.4505 120.6815 118.79 120.5284 120.6767 120.5461 118.7773 120.676 120.5366 118.7874 120.0457 119.9424 120.012 120.0505 119.9479 120.0016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 10 10 15 15 15 5 5 5 18 18 13 13 13 17 17 10 10 2 2 2 7 7 7 10 10 10 2 2 6 6 10 10 2 2 6 6 7 7 5 5 5 29 29 29 30 30 30 5 5 11 11 5 5 9 9 6 6 31 31 32 32 7 7 8 8 7 7 33 33 9 9 34 34 3 3 11 11 1 1 39 39 3 3 41 41 42 42 18 18 22 22 18 18 20 20 19 19 43 43 20 20 25 25 20 20 23 23 19 19 44 44 21 21 26 26 21 21 24 24 21 21 46 46 23 23 47 47 25 25 48 48 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 10 10 16 16 5 5 5 15 15 15 13 13 18 18 18 10 10 17 17 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 19 19 19 19 19 19 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 25 25 25 25 24 24 24 24 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 4 5 17 39 6 7 10 36 37 38 11 14 19 41 42 1 5 16 40 8 29 30 8 29 30 8 29 30 9 11 9 11 9 11 1 4 1 4 1 4 9 31 32 9 31 32 9 31 32 8 12 8 12 13 33 13 33 7 12 7 12 7 12 14 34 14 34 3 14 3 14 13 35 13 35 12 35 12 35 4 40 4 40 20 22 20 22 20 22 21 43 21 43 24 44 24 44 23 25 23 25 24 26 24 26 27 46 27 46 23 45 23 45 22 45 22 45 28 47 28 47 28 48 28 48 27 49 27 49 26 49 26 49 0.0002 179.8917 0.0017 -179.9979 71.0995 179.9965 -52.5109 78.1862 -47.9702 -165.5298 -0.2215 -179.9992 -178.7107 61.7522 -59.6271 -0.0021 -179.887 0.0035 179.9972 144.8978 27.5958 -91.3244 30.5653 -86.7366 154.3432 -93.7607 148.9373 30.0171 -134.5647 46.0755 -18.7021 161.9381 102.6888 -76.671 -62.6668 117.2151 174.8033 -5.3147 60.117 -120.001 -30.9465 -150.5373 86.0784 86.9781 -32.6127 -155.997 -156.8496 83.5596 -39.8247 -0.3313 -178.4422 179.0859 0.9749 178.9257 -1.3916 -0.3787 179.304 19.4423 -162.6018 138.1785 -43.8656 -98.4177 79.5383 -0.9667 179.1171 -178.737 1.3467 -179.9571 -0.1817 0.3832 -179.8414 0.4001 -179.732 -179.6831 0.1848 179.9471 0.0798 0.1715 -179.6957 -0.0033 -179.9967 179.9962 0.0029 -90.0153 90.0006 30.8458 -149.1383 149.2409 -30.7432 -179.9859 0.1705 -0.0019 -179.8455 179.9852 -0.1646 0.0011 179.8514 0.0031 -179.9975 179.8465 -0.1541 -0.0036 -179.9964 179.997 0.0042 -179.9963 -0.0031 0.0031 179.9963 -0.0017 179.9592 -179.8545 0.1065 0.0029 -179.9573 179.9956 0.0353 -0.0094 179.9931 179.9979 0.0004 -0.0054 179.9977 -179.9987 0.0044 0.0073 -179.9902 -179.9952 0.0074 0.0002 179.9977 179.9971 -0.0055 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 287 294 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 49 49 49 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= 23005 NPrTT= 117053 LenC2= 17803 LenP2D= 54053. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 4.04D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 287 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00109 0.00254 0.00451 0.01092 0.01115 0.01242 0.01338 0.01406 0.01619 0.01648 0.01955 0.01996 0.02001 0.02027 0.02080 0.02086 0.02088 0.02093 0.02095 0.02101 0.02118 0.02126 0.02128 0.02150 0.02165 0.02169 0.02171 0.02181 0.02205 0.02217 0.02222 0.02240 0.02248 0.02330 0.03128 0.03478 0.03592 0.04697 0.05262 0.05721 0.06032 0.06276 0.06750 0.07024 0.07088 0.07839 0.08110 0.09418 0.10007 0.10237 0.10708 0.11199 0.13400 0.13691 0.14207 0.15651 0.15852 0.15987 0.15995 0.15999 0.16000 0.16000 0.16003 0.16015 0.16020 0.16032 0.16126 0.16205 0.16296 0.16970 0.19971 0.21969 0.22194 0.22282 0.22515 0.22575 0.22724 0.22874 0.23272 0.23614 0.23990 0.24436 0.24748 0.24759 0.25076 0.25711 0.26269 0.26809 0.26894 0.28137 0.29612 0.30076 0.30968 0.32145 0.32956 0.33635 0.33776 0.33885 0.34189 0.34254 0.34271 0.34339 0.34427 0.34464 0.34767 0.34995 0.35044 0.35046 0.35048 0.35171 0.35254 0.35265 0.35308 0.35432 0.35813 0.35946 0.36597 0.38496 0.39792 0.40780 0.41336 0.41696 0.41939 0.42373 0.43803 0.44000 0.44370 0.44440 0.45673 0.45799 0.45907 0.46092 0.46544 0.46708 0.46903 0.47224 0.47564 0.48240 0.50687 0.56922 0.59121 RFO step: Lambda=-9.76336019D-08. 1 2 0.00098416 0.00000078 0.00000038 0.00000018 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 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1.93877 2.10110 2.24322 2.02133 2.07635 2.18549 1.88721 1.91966 1.89302 1.93740 1.93464 1.89153 2.10840 2.08951 2.08475 2.11748 2.09538 2.07032 2.07612 2.13117 2.07588 2.10482 2.07145 2.10672 2.07159 2.07809 2.13350 2.11153 2.09764 2.07401 2.10758 2.07606 2.09954 2.10734 2.07525 2.10060 2.09927 2.09751 2.08641 2.09820 2.09829 2.08669 0.00604 -3.09364 -0.00204 -3.13084 1.02168 3.00047 -1.18264 1.02368 -1.11542 3.09811 -0.02885 3.11135 -3.07233 1.09269 -0.97320 -0.00832 3.08789 0.00687 -3.14050 2.50546 0.47393 -1.63061 0.47616 -1.55536 2.62328 -1.59169 2.65997 0.55543 -2.42885 0.72797 -0.30816 2.84866 1.76864 -1.35773 -0.68558 2.50388 -2.92400 0.26546 1.37957 -1.71415 -0.47211 -2.60161 1.58856 1.52639 -0.60311 -2.69613 -2.62331 1.53037 -0.56264 0.01116 -3.12515 3.13836 0.00205 3.13021 -0.03543 0.00554 3.12308 0.29255 -2.85507 2.41365 -0.73396 -1.75612 1.37945 -0.00472 -3.13897 -3.13986 0.00908 3.12960 -0.01052 0.01271 -3.12741 -0.00025 -3.13593 3.13408 -0.00161 -3.13217 0.00371 0.00808 -3.13922 -0.00206 -3.13746 3.12543 -0.00997 -2.30835 0.86827 -0.20120 2.97541 1.90197 -1.20461 -3.09383 0.04973 0.01284 -3.12679 3.10193 -0.06113 -0.00512 3.11501 -0.00975 3.13630 3.12991 -0.00723 -0.00098 -3.13907 3.13629 -0.00179 3.13888 -0.00245 0.00174 -3.13959 -0.00563 3.13624 -3.12532 0.01655 0.00855 -3.13331 -3.13667 0.00466 0.00053 3.14121 -3.13742 0.00325 -0.00042 3.14126 3.14091 -0.00060 0.00082 3.14155 -3.13985 0.00089 -0.00089 3.14156 3.14062 -0.00012 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000119 0.000013 0.004278 0.000984 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.261710e-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 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 11 11 12 12 13 14 15 15 15 16 16 17 18 18 18 19 19 20 20 21 21 22 22 23 23 24 25 25 26 26 27 27 28 10 16 5 15 13 18 10 17 6 7 10 8 29 30 9 11 9 31 32 12 13 33 14 34 14 35 36 37 38 17 39 40 19 41 42 20 22 21 43 23 25 24 44 24 26 45 27 46 28 47 28 48 49 1.8518 1.7931 1.477 1.4706 1.4075 1.4779 1.3216 1.4027 1.5647 1.5323 1.5234 1.5591 1.1064 1.101 1.411 1.4072 1.5212 1.105 1.107 1.4125 1.4172 1.0931 1.4099 1.0958 1.4207 1.0945 1.1085 1.1072 1.101 1.3841 1.0878 1.0905 1.512 1.1085 1.1113 1.3974 1.4362 1.4345 1.0978 1.4489 1.4342 1.3934 1.0949 1.4354 1.4337 1.0967 1.3972 1.0968 1.3972 1.0967 1.4317 1.0956 1.0956 -DE/DX = 0.0001|-DE/DX = -0.0001|-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 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 10 5 13 10 2 2 2 6 6 7 5 5 5 8 8 29 5 5 9 6 6 6 9 9 31 7 7 8 1 1 4 7 7 13 9 9 14 3 3 11 12 12 13 2 2 2 36 36 37 1 1 17 4 4 16 3 3 3 19 19 41 18 18 20 19 19 21 20 20 23 19 19 24 21 21 24 22 22 23 21 21 27 23 23 28 25 25 28 26 26 27 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 16 15 18 17 6 7 10 7 10 10 8 29 30 29 30 30 9 11 11 9 31 32 31 32 32 8 12 12 4 5 5 13 33 33 14 34 34 11 14 14 13 35 35 36 37 38 37 38 38 17 39 39 16 40 40 19 41 42 41 42 42 20 22 22 21 43 43 23 25 25 24 44 44 24 26 26 23 45 45 27 46 46 28 47 47 28 48 48 27 49 49 87.0399 114.272 117.1237 112.4471 114.9338 107.4943 109.4348 102.5003 111.4644 110.7385 105.2838 106.7982 112.8349 109.5396 112.4642 109.6783 110.3754 127.1056 122.513 103.0076 112.3632 109.8158 113.0799 110.7934 107.7568 110.728 119.2305 130.0406 113.6179 119.6922 126.6399 117.6622 119.8927 122.4302 119.5032 120.7822 119.7132 124.403 114.9039 120.693 120.3953 121.4719 118.1319 111.7721 111.365 105.3427 109.2894 109.518 109.4654 111.0779 120.3735 128.5437 115.8152 118.9641 125.2198 108.1269 109.9851 108.452 111.006 110.8493 108.3889 120.8073 119.7146 119.4481 121.3223 120.0553 118.6223 118.9527 122.1057 118.9411 120.5968 118.6831 120.7085 118.6947 119.0663 122.2387 120.9806 120.1891 118.8303 120.7542 118.9503 120.2955 120.7401 118.9046 120.3553 120.2789 120.1793 119.5417 120.2192 120.2229 119.5578 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 10 10 15 15 15 5 5 5 18 18 13 13 13 17 17 10 10 2 2 2 7 7 7 10 10 10 2 2 6 6 10 10 2 2 6 6 7 7 5 5 5 29 29 29 30 30 30 5 5 11 11 5 5 9 9 6 6 31 31 32 32 7 7 8 8 7 7 33 33 9 9 34 34 3 3 11 11 1 1 39 39 3 3 41 41 42 42 18 18 22 22 18 18 20 20 19 19 43 43 20 20 25 25 20 20 23 23 19 19 44 44 21 21 26 26 21 21 24 24 21 21 46 46 23 23 47 47 25 25 48 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 10 10 16 16 5 5 5 15 15 15 13 13 18 18 18 10 10 17 17 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 19 19 19 19 19 19 20 20 20 20 22 22 22 22 21 21 21 21 23 23 23 23 25 25 25 25 24 24 24 24 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 4 5 17 39 6 7 10 36 37 38 11 14 19 41 42 1 5 16 40 8 29 30 8 29 30 8 29 30 9 11 9 11 9 11 1 4 1 4 1 4 9 31 32 9 31 32 9 31 32 8 12 8 12 13 33 13 33 7 12 7 12 7 12 14 34 14 34 3 14 3 14 13 35 13 35 12 35 12 35 4 40 4 40 20 22 20 22 20 22 21 43 21 43 24 44 24 44 23 25 23 25 24 26 24 26 27 46 27 46 23 45 23 45 22 45 22 45 28 47 28 47 28 48 28 48 27 49 27 49 26 49 26 0.3536 -177.2428 -0.114 -179.3837 58.5175 171.8957 -67.7782 58.5934 -63.9683 177.4518 -1.7255 178.1963 -175.9962 62.644 -55.7295 -0.4922 176.9055 0.412 -179.9325 143.5497 27.1476 -93.4347 27.2781 -89.124 150.2937 -91.2051 152.3927 31.8104 -139.1627 41.7117 -17.6542 163.2201 101.3399 -77.7857 -39.2319 143.513 -167.4817 15.2631 79.0922 -98.163 -27.0456 -149.0578 91.0226 87.4665 -34.5457 -154.4653 -150.2981 87.6897 -32.2299 0.64 -179.0535 179.8131 0.1196 179.3437 -2.0238 0.3158 178.9482 16.758 -163.5913 138.2856 -42.0638 -100.6219 79.0288 -0.2722 -179.8534 -179.8978 0.5209 179.3152 -0.6022 0.7199 -179.1975 -0.0136 -179.6764 179.5722 -0.0906 -179.462 0.2119 0.463 -179.8632 -0.13 -179.7611 179.0645 -0.5666 -132.2566 49.7479 -11.5309 170.4736 108.9892 -69.0063 -177.2636 2.8507 0.7372 -179.1485 177.7347 -3.4951 -0.2882 178.482 -0.5661 179.6895 179.3211 -0.4232 -0.0492 -179.8549 179.7033 -0.1023 179.8466 -0.1359 0.1023 -179.8803 -0.328 179.6839 -179.0731 0.9388 0.4894 -179.5223 -179.7114 0.2769 0.0262 179.9788 -179.7722 0.1803 -0.0247 179.9816 179.9576 -0.036 0.0523 180.0023 -179.8995 0.0504 -0.054 179.9958 179.9397 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 366.32729999999975 AuxInfo=1/0/N:15,28,27,26,25,22,24,12,14,8,6,17,16,20,11,18,19,23,9,21,13,7,10,5,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,25.2/rA:49SOON2CCC3CC3C3C3C3C3C3CC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s6;s7s8;s1s4s5;s7;s9;s3s11;s12s13;s2;s1;s4s16;s3;s18;s19;s20;s19;s21;s22s23;s21;s23;s25;s26s27;s6;s6;s8;s8;s11;s12;s14;s15;s15;s15;s16;s17;s18;s18;s20;s22;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.183494 0.000000 5.412332 5.257470 0.000000 2.585043 3.429747 6.849293 0.000000 2.798247 1.425631 4.992263 2.517455 0.000000 4.160197 2.447667 5.946995 2.885763 1.550965 0.000000 3.358383 2.383966 3.640090 3.626108 1.510386 2.347416 0.000000 4.792782 3.657967 5.614232 3.566755 2.477603 1.536433 2.389748 0.000000 4.458018 3.478128 4.131975 4.093047 2.399299 2.338290 1.402424 1.495707 0.000000 1.716876 2.396275 5.682773 1.315491 1.526616 2.556739 2.582857 3.325083 3.407906 0.000000 3.536091 2.993841 2.385957 4.621812 2.610838 3.697575 1.388171 3.703788 2.424914 3.420379 0.000000 5.452609 4.680685 3.669956 5.338262 3.714872 3.683486 2.428087 2.586759 1.384954 4.645182 2.827584 0.000000 4.723157 4.319789 1.362525 5.753683 3.842988 4.657608 2.392774 4.252631 2.769542 4.649419 1.396370 2.432649 0.000000 5.554245 5.008803 2.390762 6.052960 4.270110 4.652162 2.773907 3.820590 2.388232 5.149198 2.432617 1.396291 1.403306 0.000000 3.549749 1.423062 6.640046 3.362652 2.357911 2.974682 3.674604 4.439974 4.634789 2.729330 4.372295 5.932519 5.722860 6.382241 0.000000 1.715005 4.464676 6.931182 2.339830 3.902818 4.901147 4.673853 5.482087 5.500076 2.410415 5.086535 6.530375 6.186913 6.825627 4.429281 0.000000 2.535713 4.432463 7.461408 1.381238 3.672223 4.255221 4.646993 4.834094 5.214110 2.194646 5.406284 6.349918 6.511075 6.920078 4.246854 1.379149 0.000000 5.095925 5.138937 1.426092 6.959220 5.168280 6.373743 4.091481 6.353738 4.955750 5.706370 2.703310 4.810425 2.378185 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0.000000 9.221490 8.866324 4.242490 10.706011 9.064423 10.130049 7.826280 9.863602 8.366563 9.662684 6.496485 7.692378 5.602605 6.314152 10.188383 10.593753 11.186921 3.832916 2.457937 2.832511 2.481293 1.393419 1.435398 0.000000 9.170567 9.928025 6.031738 11.198267 10.166891 11.545087 9.206711 11.483848 10.053563 10.239806 7.817890 9.662552 7.318105 8.342905 11.086106 10.277175 11.218376 5.040087 3.787704 2.510319 1.434235 4.283369 2.483450 3.787130 0.000000 10.885283 10.950668 6.443704 12.629815 11.199118 12.384683 10.034373 12.163321 10.661083 11.610238 8.653454 10.011017 7.843832 8.611878 12.208429 12.157394 12.915429 5.807905 4.296713 3.788963 2.484568 3.782393 1.433676 2.512240 2.839451 0.000000 10.566218 11.254736 7.205754 12.584355 11.514016 12.869144 10.517495 12.773095 11.319263 11.624531 9.121018 10.850908 8.542370 9.495879 12.413108 11.666375 12.607679 6.291580 4.930172 3.782959 2.461438 5.124991 2.850639 4.285658 1.397212 2.452700 0.000000 11.357488 11.723556 7.383878 13.250515 11.987564 13.257283 10.892958 13.086839 11.596632 12.257130 9.494227 11.009550 8.774944 9.616718 12.933445 12.545208 13.402059 6.617347 5.136737 4.286696 2.852513 4.922664 2.460779 3.784320 2.453433 1.397214 1.431731 0.000000 4.993477 2.583906 6.340208 3.969910 2.161723 1.106409 2.867500 2.192893 2.882232 3.428738 4.092041 4.130282 5.035029 5.052539 2.950952 5.898735 5.337747 6.826941 8.275133 9.318608 10.670568 8.757686 11.048054 10.138017 11.796769 12.457395 13.087347 13.392807 0.000000 4.429861 3.134108 7.103629 2.643434 2.235558 1.101042 3.362156 2.225966 3.353303 2.663500 4.708918 4.719806 5.751706 5.756391 3.169148 4.813515 3.974994 7.565421 9.068979 9.957744 11.367549 9.750085 11.918900 11.143041 12.373704 13.350200 13.720819 14.175234 1.804679 0.000000 6.091487 4.505823 6.325690 4.409068 3.419001 2.227702 3.286097 1.104972 2.202927 4.343822 4.553963 2.961022 4.946184 4.304271 5.198045 6.613301 5.756061 7.263932 8.629362 9.742535 11.048488 8.974703 11.318981 10.327235 12.228382 12.702545 13.479651 13.699416 2.428287 2.785092 0.000000 5.023736 4.402331 6.234608 2.973243 2.987695 2.196880 3.023439 1.106972 2.176013 3.277074 4.316361 3.127774 4.851591 4.374430 5.091160 5.178477 4.196543 7.084098 8.499236 9.431544 10.792628 9.088281 11.263396 10.448129 11.838918 12.668021 13.145194 13.529748 3.072730 2.423523 1.786737 0.000000 3.251339 2.780087 2.808911 4.603533 2.889686 4.279947 2.169864 4.579622 3.451766 3.404424 1.093140 3.950140 2.205701 3.470331 4.158074 4.833721 5.262445 2.598511 4.094027 4.899904 6.304700 5.011963 6.939263 6.355225 7.319013 8.367404 8.651106 9.118131 4.545607 5.114779 5.424858 5.115996 0.000000 6.665064 5.679579 4.556291 5.637757 4.603591 4.336823 3.436386 2.960375 2.186375 5.387496 3.953211 1.095828 3.446531 2.172580 6.881426 7.291671 6.713471 5.874744 6.966644 8.109886 9.263740 7.119530 9.377998 8.357875 10.484081 10.680351 11.625129 11.715406 4.646140 5.172621 2.927808 3.286310 5.045943 0.000000 6.793721 6.125360 2.548540 6.720665 5.410313 5.810186 3.889791 4.833998 3.441413 6.130937 3.441745 2.190160 2.163900 1.094479 7.555196 7.710543 7.564806 4.022799 4.779946 5.935947 6.946299 4.788050 6.951101 5.941821 8.203635 8.210883 9.258416 9.262221 6.056427 6.790348 5.104353 5.246826 4.358700 2.524491 0.000000 3.076262 2.144920 7.269724 3.454324 2.760904 3.413494 4.190144 4.866833 5.162686 2.699745 4.864527 6.504740 6.268344 6.969095 1.108478 4.025705 4.102301 7.072968 8.506453 9.117260 10.503193 9.422079 11.260270 10.736200 11.308080 12.653752 12.663892 13.290573 3.608343 3.250639 5.640114 5.198097 4.533553 7.341780 8.056741 0.000000 4.480476 2.138889 7.391744 4.235537 2.795223 2.762735 4.117200 4.303695 4.798809 3.521362 5.001034 6.129119 6.281511 6.761536 1.107171 5.495117 5.271567 7.405723 8.842916 9.677343 11.037412 9.523616 11.590288 10.864173 12.006853 12.985783 13.323181 13.778629 2.421528 2.732261 4.775083 4.903530 4.916438 6.842081 7.826422 1.807038 0.000000 4.144900 2.057111 7.069272 4.965978 3.377713 4.051791 4.481195 5.492427 5.545008 3.942654 4.885397 6.756115 6.222989 7.040963 1.101002 5.508291 5.734267 6.731387 8.063177 8.755994 10.061741 8.824029 10.682321 10.088129 10.937983 12.034058 12.228479 12.737207 3.779440 4.239400 6.104280 6.122176 4.421333 7.642614 8.077899 1.804559 1.802905 0.000000 2.524105 5.498679 7.586411 3.407444 5.048392 6.071343 5.679801 6.604443 6.516703 3.580943 5.886727 7.443595 6.904448 7.612647 5.678213 1.087833 2.230566 7.343403 8.551500 8.608860 9.930739 9.847305 11.074568 11.001197 10.306332 12.380847 11.675520 12.651381 6.970176 5.874956 7.684376 6.208936 5.565547 8.234300 8.495055 4.830534 6.421853 6.271638 0.000000 3.692945 5.642642 8.150765 2.153661 4.668966 5.011234 5.416162 5.284520 5.718676 3.265659 6.177606 6.721330 7.115609 7.353869 5.755794 2.201271 1.090452 8.368775 9.730895 10.093809 11.478384 10.837064 12.436135 12.107172 12.073813 13.807193 13.453240 14.269604 6.056627 4.517507 6.223325 4.561687 6.297396 7.234107 8.254236 4.977536 6.075311 6.681323 2.691111 0.000000 4.653065 5.123521 2.128990 6.364447 5.166262 6.535297 4.217615 6.543632 5.196533 5.340348 2.862715 5.145295 2.774408 4.098374 6.419513 5.979207 6.669883 1.108491 2.171769 2.639789 4.071871 3.470402 4.896924 4.626108 5.022498 6.301972 6.370163 6.920294 6.866047 7.356938 7.365341 6.926542 2.384422 6.145797 4.513298 6.669510 7.259721 6.542237 6.392545 7.620310 0.000000 5.318109 4.698593 2.111597 6.885160 5.063720 6.297087 4.109273 6.426601 5.085912 5.700655 2.770457 5.049462 2.702007 4.023694 5.997420 6.906893 7.474284 1.111350 2.171967 3.195608 4.440276 2.927078 4.857032 4.213157 5.625337 6.262421 6.841789 7.115724 6.333641 7.236906 7.080222 7.070878 2.296653 6.050548 4.458427 6.524433 6.736198 5.947368 7.478591 8.494538 1.800308 0.000000 6.469338 7.315684 3.905498 8.475560 7.488881 8.903526 6.605443 8.915978 7.550037 7.506928 5.249840 7.354348 4.974218 6.159646 8.491282 7.632141 8.536656 2.744414 2.166736 1.097838 2.184441 3.447278 3.473391 3.930295 2.734233 4.665267 4.125258 4.922009 9.223976 9.688789 9.733649 9.245183 4.694069 8.276820 6.285702 8.666906 9.416346 8.450595 7.763919 9.428800 2.389587 3.414513 0.000000 7.993755 7.177333 2.664955 9.145263 7.302212 8.211632 6.003412 7.899906 6.429541 8.100838 4.789470 5.751637 3.825735 4.440946 8.547092 9.422857 9.825282 2.734863 2.184211 3.428678 3.943923 1.094864 3.458435 2.167603 5.378000 4.676367 6.197150 5.903633 8.150495 9.265416 8.278707 8.570284 4.858512 6.417472 4.157714 9.191755 9.097841 8.542909 10.007588 10.755076 3.801090 2.917750 4.338909 0.000000 10.129696 9.548292 4.925277 11.491416 9.745094 10.707561 8.466133 10.380079 8.894590 10.450351 7.197349 8.127815 6.223880 6.773350 10.873162 11.523501 12.050796 4.712160 3.454100 3.929144 3.472087 2.163582 2.186586 1.096653 4.665787 2.740621 4.924838 4.131360 10.642119 11.753338 10.745346 11.011168 7.144120 8.699633 6.292062 11.490880 11.480461 10.762876 11.978176 12.967351 5.593798 4.998787 5.026905 2.504048 0.000000 8.667423 9.727710 6.221301 10.794812 9.957562 11.394395 9.105913 11.400573 10.025738 9.878908 7.753112 9.747711 7.401481 8.493852 10.821937 9.676390 10.692740 5.147474 4.131586 2.739475 2.186984 4.921474 3.474434 4.664628 1.096802 3.936253 2.168250 3.450954 11.716648 12.153553 12.217473 11.688037 7.178132 10.611785 8.459064 10.942038 11.790843 10.687729 9.609742 11.521675 4.892833 5.747350 2.504188 5.996621 5.620631 0.000000 11.664204 11.508320 6.913274 13.302434 11.756311 12.860987 10.541034 12.586246 11.080926 12.273383 9.191220 10.350664 8.299710 8.955464 12.783572 12.975803 13.671028 6.422034 4.934648 4.666098 3.474755 4.128609 2.185913 2.741284 3.936170 1.096721 3.450757 2.168822 12.870132 13.863313 13.045219 13.137175 8.980567 10.951595 8.469917 13.298403 13.503759 12.602551 13.256829 14.568177 7.043093 6.814466 5.620395 4.841364 2.511753 5.032971 0.000000 11.154785 12.038708 8.156059 13.249002 12.305785 13.700203 11.366444 13.636485 12.204042 12.320172 9.981027 11.775172 9.462460 10.438496 13.150259 12.173693 13.175274 7.202640 5.907128 4.672944 3.455509 6.195998 3.946152 5.381236 2.166003 3.438630 1.095586 2.190198 13.955813 14.513168 14.382241 13.965373 9.465873 12.560659 10.223801 13.338020 14.096252 12.951327 12.092191 13.992219 7.170738 7.757208 4.831794 7.275167 6.002798 2.501265 4.348102 0.000000 12.444602 12.799648 8.430913 14.343419 13.075118 14.334821 11.970801 14.148791 12.652670 13.352695 10.574024 12.030729 9.828735 10.630779 14.002461 13.621122 14.485936 7.697796 6.208236 5.382281 3.948034 5.901025 3.455169 4.675209 3.439270 2.166479 2.190383 1.095598 14.455275 15.260176 14.742025 14.595537 10.206027 12.706925 10.229791 14.368054 14.844539 13.784772 13.706833 15.345823 8.015504 8.178127 5.999569 6.833315 4.839758 4.347930 2.502940 2.512379 0.000000 0.3399579 0.0642710 0.0586363 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 314 315 315 315 315 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 23005 NPrTT= 117053 LenC2= 17557 LenP2D= 53030. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 4.82D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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= 312 312 312 313 313 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1528.32531582573 -1528.38088569312 -0.055569867387 -1528.62801534828 -0.247129655161 -1527.73526103423 0.892754314048 -1528.68967416354 -0.954413129302 -1528.77193087168 -0.082256708142 -1528.77460254319 -0.002671671510 -1528.77489362640 -0.000291083209 -1528.77494963616 -0.000056009757 -1528.77495374882 -0.000004112663 -1528.77490606888 0.000047679938 -1528.77490617633 -0.000000107452 -1528.77490644801 -0.000000271683 -1528.77490680686 -0.000000358842 -1528.77490682449 -0.000000017630 -1528.77490682527 -0.000000000786 -1528.77490682530 -0.000000000030 -1528.77490682527 0.000000000029 -1528.77490683 18 1.524208468137e+03 -8.663131013725e+03 3.067914097853e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1509908568. IVT= 349968 IEndB= 349968 NGot= 2818572288 MDV= 1326795901 LenX= 1326795901 LenY= 1326686560 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= 54615 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.37799972e-02 -9.13811466e-01 1.18943965e-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 16 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.057624430 -0.014579798 0.015703517 0.023526534 0.002250572 0.020004392 0.025337907 0.020758443 -0.016776018 -0.011737499 0.001358496 -0.004430273 -0.014481420 0.012108645 -0.013290816 -0.024116953 0.000486487 -0.003082896 0.000442701 0.000672691 -0.008759523 -0.000321484 -0.000149448 0.005605441 -0.010051039 -0.003031001 -0.002405642 -0.006084018 0.055299977 0.003513740 -0.014766616 -0.011397510 0.007741246 0.007232141 0.003163426 -0.002165533 -0.012794686 -0.003673821 0.003343430 0.010700642 0.009657535 -0.008711014 -0.008692957 -0.006072653 0.027192186 -0.016762081 -0.022886792 -0.013870836 -0.013056710 -0.013086633 -0.009277426 0.015726742 -0.014934050 0.012024534 -0.021410684 -0.013411994 -0.020496407 -0.013118495 0.001317522 0.001743992 -0.006197956 -0.006698447 -0.009194410 0.023978845 0.014426120 0.019123518 0.006574568 0.006646065 0.008182127 -0.014605986 0.012706503 0.013898041 0.014482605 -0.012238842 -0.013462880 0.023040182 -0.002756346 -0.001506272 -0.014106211 -0.013967866 -0.017712711 0.012204668 0.014581761 0.018463461 0.006764930 -0.000201902 0.004926234 -0.002594772 -0.006240840 -0.001487345 -0.004447942 0.005702729 -0.003634384 -0.005794937 -0.001522722 -0.005976809 0.004933581 -0.003111180 0.003791812 -0.001762689 0.005425419 -0.004058041 0.006528905 0.001225408 -0.000966442 -0.003326268 -0.009595428 -0.005262814 -0.007488325 0.000714168 -0.004265369 0.002783521 0.002170233 0.005744612 0.000264484 -0.004028602 -0.001045117 -0.004566848 -0.002886048 -0.002811732 -0.006319068 -0.005474334 -0.001980064 -0.006554577 0.000938639 0.005643538 -0.002413536 -0.002985426 -0.003973653 -0.004705908 0.003095360 0.003146341 0.005016464 0.002057927 0.002959001 -0.004955477 -0.002159740 -0.003075725 0.000672863 0.003916174 0.004779535 0.002891170 -0.003690083 -0.004339745 0.006507256 0.000101205 0.000489199 0.057624430 0.012076053 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1528.81135860133 -1528.81223172204 -0.000873120714 -1528.81222913006 0.000002591981 -1528.81223452412 -0.000005394062 -1528.81246600437 -0.000231480247 -1528.81246527211 0.000000732253 -1528.81246643103 -0.000001158914 -1528.81246662535 -0.000000194324 -1528.81246669149 -0.000000066136 -1528.81246669276 -0.000000001270 -1528.81246669272 0.000000000040 -1528.81246669278 -0.000000000058 -1528.81246669 12 1.522107687178e+03 -8.555660731581e+03 3.015627128437e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1509908568. IVT= 349968 IEndB= 349968 NGot= 2818572288 MDV= 1326795901 LenX= 1326795901 LenY= 1326686560 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= 54615 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 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-9.959467 -9.956472 -9.942495 -9.941052 -9.936274 -9.918510 -9.917895 -9.917017 -9.909158 -9.908417 -9.908248 -9.907971 -9.907360 -9.907027 -9.906712 -9.904981 -9.903312 -9.902978 -9.902056 -9.899974 -9.899701 -9.898032 -7.726586 -5.747962 -5.743843 -5.738787 -0.961772 -0.939656 -0.893481 -0.796652 -0.792427 -0.754343 -0.740212 -0.733821 -0.705962 -0.697583 -0.688848 -0.676213 -0.658409 -0.648159 -0.641673 -0.616973 -0.599149 -0.564355 -0.558039 -0.550648 -0.539876 -0.538291 -0.533872 -0.514505 -0.488583 -0.466332 -0.462092 -0.459040 -0.457286 -0.446351 -0.439186 -0.421167 -0.414735 -0.413695 -0.403028 -0.400866 -0.398241 -0.391364 -0.387783 -0.383183 -0.376407 -0.371912 -0.366917 -0.363921 -0.362233 -0.352527 -0.348439 -0.339456 -0.336392 -0.331958 -0.329014 -0.324948 -0.310897 -0.306454 -0.301628 -0.297644 -0.292114 -0.287870 -0.280524 -0.266892 -0.263446 -0.258370 -0.256075 -0.235663 -0.232097 -0.220284 -0.216990 -0.213221 -0.195925 -0.184590 -0.074546 -0.070598 -0.045248 -0.033925 -0.020538 -0.012016 -0.011108 0.001682 0.033225 0.036141 0.065150 0.071042 0.089779 0.090641 0.095960 0.099894 0.102464 0.109675 0.110824 0.118888 0.122094 0.125544 0.127425 0.130974 0.132152 0.137591 0.140130 0.142089 0.147160 0.152652 0.156022 0.162049 0.165676 0.171511 0.173506 0.181978 0.186599 0.189768 0.194892 0.198317 0.200834 0.203519 0.212772 0.217155 0.223748 0.234870 0.237806 0.238138 0.243319 0.246929 0.250628 0.256156 0.262790 0.265879 0.272004 0.275041 0.276644 0.286099 0.291683 0.295157 0.300412 0.303299 0.305343 0.307136 0.314899 0.320023 0.322675 0.325150 0.332285 0.336799 0.338981 0.343432 0.348376 0.354164 0.354611 0.359262 0.360590 0.364714 0.366969 0.371069 0.372538 0.375981 0.377965 0.383706 0.389102 0.390227 0.391776 0.396879 0.399402 0.405170 0.407650 0.411476 0.413859 0.420308 0.429291 0.431703 0.434398 0.439165 0.441122 0.447621 0.461700 0.465800 0.473895 0.477216 0.479561 0.489818 0.495951 0.503356 0.508463 0.514052 0.519087 0.531772 0.535381 0.544966 0.551269 0.562782 0.572689 0.579854 0.588609 0.596295 0.606579 0.617008 0.624316 0.626886 0.634294 0.638126 0.645082 0.660758 0.674648 0.683656 0.692153 0.699874 0.714155 0.719106 0.736860 0.739051 0.748591 0.759718 0.768267 0.796934 0.798959 0.826208 0.832617 0.843149 0.848828 0.878531 0.895116 0.902668 0.905798 0.912359 0.915373 0.929050 0.939772 0.943728 0.955142 0.966086 0.972412 0.982608 0.987457 0.993590 1.009173 1.022352 1.039921 1.045551 1.056366 1.063980 1.070366 1.097763 1.110220 1.121122 1.124945 1.125842 1.136991 1.149640 1.167808 1.174916 1.192293 1.204475 1.214854 1.220505 1.227907 1.237493 1.258575 1.289084 1.302019 1.331281 1.346377 1.376786 1.379941 1.428769 1.453295 1.462499 1.479532 1.506932 1.776960 1.828663 5.108246 5.122607 5.229412 7.412976 22.294814 22.320725 22.383025 22.465666 22.517117 22.540541 22.545039 22.568636 22.569123 22.582513 22.585974 22.610939 22.617000 22.634052 22.669455 22.682882 22.691933 22.694323 22.711935 22.739072 22.751093 22.764720 22.794621 22.823866 31.526233 41.569339 41.579623 191.668034 121.095971 29.115959 29.117338 22.045757 15.958668 15.953557 15.956523 15.957461 15.955936 15.955412 15.958187 15.954301 15.953712 15.953687 15.951562 15.953366 15.955701 15.955472 15.954821 15.954774 15.954138 15.954423 15.953267 15.954912 15.952904 15.954680 15.956645 15.956766 18.392651 17.455625 17.460495 17.469861 2.518081 2.413289 1.889514 1.484576 1.509394 1.524279 1.701516 2.034448 1.599835 1.639788 1.598162 1.727491 1.644506 1.687074 1.664981 1.661855 1.656272 1.505343 1.513353 1.679616 1.329171 1.524931 1.571924 1.558272 1.455684 1.433293 1.157405 1.434946 1.448832 1.354638 1.322658 1.303069 1.199744 1.251207 1.337304 1.327519 1.358469 1.314022 1.332863 1.294848 1.329483 1.237280 1.346413 1.340703 1.414178 1.437037 0.970594 1.351589 1.216969 1.777092 1.492797 1.378481 1.340577 1.466571 1.446615 1.533757 1.431908 1.111317 1.990121 2.023503 1.568502 1.707922 1.144196 1.915969 1.370398 1.214198 1.509393 2.045192 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5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 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 0.74109 1.22727 0.97868 1.00678 1.09553 0.85819 1.80093 1.79408 1.79946 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0.24516 1.17438 0.81401 0.75316 0.54688 0.91420 0.92656 0.77081 0.07556 0.18760 0.24620 1.17441 0.81414 0.75437 0.53056 0.92464 0.91290 0.76662 0.02927 0.10101 0.23690 1.17441 0.81415 0.75439 0.53258 0.94002 0.89883 0.76527 0.15012 -0.01535 0.22677 0.51049 0.25220 0.51270 0.24573 0.51268 0.26486 0.50916 0.23483 0.51368 0.21012 0.51586 0.24210 0.51189 0.23793 0.51126 0.26662 0.51460 0.26589 0.51344 0.25316 0.50538 0.22759 0.51141 0.22954 0.51467 0.26140 0.51095 0.26917 0.51577 0.24298 0.51367 0.23409 0.51557 0.24832 0.51616 0.24591 0.51580 0.24598 0.51606 0.25620 0.51604 0.25627 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 S O O N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.274037 -0.269719 -0.274382 -0.002971 0.204506 -0.530693 0.321321 -0.579266 0.277777 -0.278978 -0.527642 -0.405508 0.345442 -0.384680 -0.534789 -0.493748 -0.204109 -0.455037 0.490569 -0.649180 0.372832 -0.374684 0.381208 -0.416220 -0.422606 -0.409361 -0.244827 -0.241186 0.237311 0.241563 0.222463 0.256012 0.276204 0.242047 0.250183 0.222119 0.219510 0.233403 0.267036 0.259050 0.223929 0.219882 0.241246 0.252245 0.236116 0.237931 0.238215 0.227733 0.227694 0.00000 -3.77370462e-01 -6.88243543e-01 2.41817573e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9592 -1.7493 0.6146 2.0876 -147.5579 -151.8953 -171.2094 2.3934 -1.3082 4.3206 9.3296 4.9923 -14.3218 2.3934 -1.3082 4.3206 184.0537 39.0214 12.2627 22.8545 8.3476 20.1328 -23.6030 9.7724 -34.2244 11.0135 -18457.4892 -2917.8482 -1118.5172 -107.8984 -149.4354 -57.7755 32.6090 -65.9317 -53.6284 -3472.8634 -3570.4305 -668.5235 198.3997 91.5301 62.4778 0 -1528.8124667 9.198E-9 2.83E-5 6.9363205,3.7116241,-10.6479446,1.7794089,-0.9726333,3.2122478 C01 [X(C24H21N1O2S1)] -0.3773705 -0.6882435 0.2418176 @ 0.000020052 -0.000092333 -0.000047075 -0.000035690 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0.000000259 0.000005832 0.000000775 0.000000846 0.000000570 -0.000005894 0.000005541 -0.000000760 0.000002828 -0.000004688 0.000001600 -0.000004833 0.000001771 0.000018522 -0.000002943 0.000004952 -0.000004050 -0.000000426 -0.000000906 0.000001579 -0.000002553 -0.000001718 -0.000007607 -0.000010410 0.000004430 -0.000011267 -0.000005213 -0.000004910 -0.000000658 0.000003681 -0.000001484 -0.000020225 -0.000001454 -0.000019656 0.000002798 -0.000005939 0.000000008 -0.000015791 -0.000017140 0.000006769 -0.000001382 -0.000023784 0.000012944 0.000004407 -0.000002531 0.000001445 0.000001586 0.000003816 -0.000006742 -0.000005900 0.000003611 0.000004061 0.000002154 -0.000000338 0.000001557 -0.000003453 0.000003874 -0.000000364 -0.000000721 0.000000687 0.000000944 0.000000215 0.000004731 -0.000002295 366.32729999999975 AuxInfo=1/0/N:15,28,27,26,25,22,24,12,14,8,6,17,16,20,11,18,19,23,9,21,13,7,10,5,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,25.2/rA:49SOON2CCC3CC3C3C3C3C3C3CC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s6;s7s8;s1s4s5;s7;s9;s3s11;s12s13;s2;s1;s4s16;s3;s18;s19;s20;s19;s21;s22s23;s21;s23;s25;s26s27;s6;s6;s8;s8;s11;s12;s14;s15;s15;s15;s16;s17;s18;s18;s20;s22;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000131453 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C24H21NO2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 366.32729999999975 0 1 AuxInfo=1/0/N:15,28,27,26,25,22,24,12,14,8,6,17,16,20,11,18,19,23,9,21,13,7,10,5,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,25.2/rA:49SOON2CCC3CC3C3C3C3C3C3CC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s6;s7s8;s1s4s5;s7;s9;s3s11;s12s13;s2;s1;s4s16;s3;s18;s19;s20;s19;s21;s22s23;s21;s23;s25;s26s27;s6;s6;s8;s8;s11;s12;s14;s15;s15;s15;s16;s17;s18;s18;s20;s22;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7385.inp" -scrdir="/scratch/" chk=000131453-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 000131453 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 32 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000137 0.000035 0.077329 0.020203 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.990427e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2489.1134618371 330 768 330 102 102 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 49 49 49 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 0 366.32729999999975 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6.720665 5.410313 5.810186 3.889791 4.833998 3.441413 6.130937 3.441745 2.190160 2.163900 1.094479 7.555196 7.710543 7.564806 4.022800 4.779945 5.935947 6.946299 4.788050 6.951100 5.941821 8.203635 8.210883 9.258415 9.262221 6.056426 6.790348 5.104354 5.246826 4.358700 2.524491 0.000000 3.076261 2.144920 7.269723 3.454325 2.760904 3.413494 4.190144 4.866833 5.162685 2.699745 4.864526 6.504740 6.268344 6.969095 1.108478 4.025705 4.102301 7.072967 8.506452 9.117259 10.503192 9.422078 11.260270 10.736200 11.308080 12.653752 12.663892 13.290573 3.608344 3.250639 5.640115 5.198097 4.533552 7.341780 8.056741 0.000000 4.480476 2.138889 7.391743 4.235538 2.795223 2.762734 4.117199 4.303695 4.798809 3.521362 5.001033 6.129118 6.281511 6.761536 1.107171 5.495118 5.271567 7.405723 8.842915 9.677343 11.037411 9.523615 11.590288 10.864172 12.006853 12.985783 13.323181 13.778629 2.421528 2.732261 4.775083 4.903529 4.916438 6.842081 7.826421 1.807039 0.000000 4.144900 2.057111 7.069272 4.965979 3.377713 4.051791 4.481195 5.492428 5.545008 3.942654 4.885397 6.756115 6.222989 7.040964 1.101003 5.508291 5.734267 6.731387 8.063177 8.755994 10.061741 8.824029 10.682322 10.088129 10.937983 12.034059 12.228479 12.737207 3.779441 4.239400 6.104281 6.122176 4.421333 7.642615 8.077900 1.804559 1.802905 0.000000 2.524105 5.498679 7.586411 3.407444 5.048392 6.071344 5.679801 6.604444 6.516703 3.580943 5.886728 7.443595 6.904449 7.612647 5.678212 1.087833 2.230567 7.343403 8.551500 8.608860 9.930738 9.847305 11.074568 11.001197 10.306332 12.380847 11.675520 12.651381 6.970176 5.874956 7.684377 6.208937 5.565547 8.234301 8.495055 4.830533 6.421854 6.271638 0.000000 3.692945 5.642642 8.150765 2.153661 4.668966 5.011234 5.416162 5.284520 5.718675 3.265659 6.177606 6.721330 7.115610 7.353869 5.755794 2.201271 1.090452 8.368775 9.730895 10.093809 11.478384 10.837065 12.436135 12.107172 12.073813 13.807193 13.453240 14.269604 6.056627 4.517507 6.223326 4.561687 6.297396 7.234107 8.254236 4.977536 6.075311 6.681323 2.691111 0.000000 4.653065 5.123521 2.128990 6.364447 5.166261 6.535296 4.217616 6.543631 5.196533 5.340348 2.862714 5.145294 2.774408 4.098374 6.419513 5.979206 6.669882 1.108490 2.171769 2.639790 4.071871 3.470402 4.896924 4.626108 5.022499 6.301972 6.370163 6.920294 6.866046 7.356937 7.365341 6.926542 2.384422 6.145796 4.513298 6.669509 7.259721 6.542237 6.392545 7.620310 0.000000 5.318110 4.698593 2.111597 6.885160 5.063720 6.297087 4.109274 6.426602 5.085912 5.700655 2.770457 5.049461 2.702008 4.023695 5.997420 6.906893 7.474284 1.111349 2.171967 3.195608 4.440275 2.927078 4.857032 4.213156 5.625336 6.262421 6.841789 7.115724 6.333641 7.236906 7.080223 7.070879 2.296653 6.050548 4.458427 6.524433 6.736198 5.947368 7.478591 8.494539 1.800308 0.000000 6.469339 7.315684 3.905499 8.475561 7.488881 8.903526 6.605444 8.915978 7.550038 7.506928 5.249840 7.354348 4.974218 6.159646 8.491283 7.632142 8.536656 2.744414 2.166737 1.097838 2.184441 3.447278 3.473391 3.930295 2.734233 4.665267 4.125257 4.922009 9.223976 9.688789 9.733650 9.245183 4.694069 8.276820 6.285701 8.666906 9.416347 8.450595 7.763919 9.428800 2.389588 3.414512 0.000000 7.993755 7.177333 2.664956 9.145263 7.302212 8.211632 6.003412 7.899906 6.429542 8.100837 4.789470 5.751636 3.825736 4.440947 8.547093 9.422857 9.825282 2.734863 2.184210 3.428678 3.943922 1.094863 3.458434 2.167603 5.378000 4.676367 6.197150 5.903633 8.150495 9.265416 8.278708 8.570284 4.858512 6.417471 4.157714 9.191755 9.097841 8.542909 10.007588 10.755076 3.801090 2.917750 4.338908 0.000000 10.129695 9.548291 4.925278 11.491416 9.745093 10.707560 8.466133 10.380078 8.894590 10.450351 7.197349 8.127814 6.223880 6.773350 10.873162 11.523501 12.050796 4.712159 3.454099 3.929144 3.472087 2.163581 2.186586 1.096652 4.665787 2.740621 4.924837 4.131360 10.642118 11.753338 10.745346 11.011168 7.144119 8.699632 6.292062 11.490879 11.480461 10.762875 11.978175 12.967351 5.593798 4.998786 5.026905 2.504047 0.000000 8.667423 9.727709 6.221301 10.794811 9.957561 11.394394 9.105913 11.400572 10.025737 9.878907 7.753112 9.747710 7.401480 8.493852 10.821937 9.676390 10.692739 5.147474 4.131586 2.739475 2.186984 4.921474 3.474434 4.664629 1.096802 3.936253 2.168250 3.450955 11.716648 12.153552 12.217473 11.688037 7.178131 10.611784 8.459063 10.942037 11.790842 10.687729 9.609742 11.521674 4.892833 5.747349 2.504187 5.996620 5.620631 0.000000 11.664204 11.508320 6.913275 13.302434 11.756311 12.860987 10.541035 12.586246 11.080927 12.273383 9.191220 10.350664 8.299710 8.955464 12.783573 12.975803 13.671028 6.422034 4.934649 4.666098 3.474756 4.128610 2.185913 2.741284 3.936170 1.096721 3.450757 2.168822 12.870131 13.863313 13.045220 13.137176 8.980567 10.951595 8.469918 13.298403 13.503759 12.602551 13.256830 14.568177 7.043094 6.814465 5.620395 4.841364 2.511753 5.032971 0.000000 11.154785 12.038708 8.156059 13.249001 12.305785 13.700202 11.366444 13.636484 12.204042 12.320171 9.981027 11.775172 9.462460 10.438496 13.150258 12.173692 13.175274 7.202639 5.907128 4.672944 3.455509 6.195998 3.946152 5.381236 2.166003 3.438630 1.095586 2.190198 13.955812 14.513167 14.382241 13.965373 9.465872 12.560658 10.223801 13.338019 14.096251 12.951327 12.092191 13.992219 7.170738 7.757207 4.831793 7.275166 6.002797 2.501265 4.348102 0.000000 12.444603 12.799648 8.430914 14.343419 13.075118 14.334821 11.970802 14.148791 12.652670 13.352695 10.574024 12.030729 9.828735 10.630779 14.002462 13.621122 14.485936 7.697796 6.208237 5.382281 3.948035 5.901025 3.455169 4.675209 3.439270 2.166479 2.190384 1.095599 14.455275 15.260176 14.742026 14.595537 10.206028 12.706924 10.229791 14.368054 14.844539 13.784773 13.706834 15.345823 8.015504 8.178127 5.999569 6.833315 4.839758 4.347931 2.502940 2.512380 0.000000 C24H21NO2S 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 0 366.32729999999975 AuxInfo=1/0/N:15,28,27,26,25,22,24,12,14,8,6,17,16,20,11,18,19,23,9,21,13,7,10,5,4,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,25.2/rA:49SOON2CCC3CC3C3C3C3C3C3CC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s6;s7s8;s1s4s5;s7;s9;s3s11;s12s13;s2;s1;s4s16;s3;s18;s19;s20;s19;s21;s22s23;s21;s23;s25;s26s27;s6;s6;s8;s8;s11;s12;s14;s15;s15;s15;s16;s17;s18;s18;s20;s22;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3399579 0.0642710 0.0586363 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= 23005 NPrTT= 117053 LenC2= 17557 LenP2D= 53030. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 4.82D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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= 313 313 313 313 313 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1528.40240887396 -1528.38786103739 0.014547836571 -1528.61624551770 -0.228384480307 -1528.08520906184 0.531036455857 -1528.77750652765 -0.692297465810 -1528.80549894512 -0.027992417472 -1528.81190340107 -0.006404455945 -1528.81214280226 -0.000239401189 -1528.81218131010 -0.000038507846 -1528.81219225426 -0.000010944151 -1528.81242501848 -0.000232764221 -1528.81244293274 -0.000017914267 -1528.81243600836 0.000006924386 -1528.81244387409 -0.000007865735 -1528.81244410288 -0.000000228783 -1528.81244410354 -0.000000000668 -1528.81244410382 -0.000000000279 -1528.81244410384 -0.000000000020 -1528.81244410 18 1.522107829701e+03 -8.555660959953e+03 3.015627224311e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 349852 IEndB= 349852 NGot= 939524096 MDV= 939300115 LenX= 939300115 LenY= 939190774 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 939523272 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= 630000000 NMat= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 2.33D-14 1.00D-09 XBig12= 8.33D+02 1.36D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.33D-14 1.00D-09 XBig12= 2.94D+02 2.85D+00. 147 vectors produced by pass 2 Test12= 2.33D-14 1.00D-09 XBig12= 1.34D+00 8.45D-02. 147 vectors produced by pass 3 Test12= 2.33D-14 1.00D-09 XBig12= 7.37D-04 2.68D-03. 112 vectors produced by pass 4 Test12= 2.33D-14 1.00D-09 XBig12= 1.12D-07 2.63D-05. 16 vectors produced by pass 5 Test12= 2.33D-14 1.00D-09 XBig12= 1.25D-11 3.16D-07. 3 vectors produced by pass 6 Test12= 2.33D-14 1.00D-09 XBig12= 3.44D-15 6.29D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 719 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 296.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 413.287 -27.073 295.562 -5.657 -6.531 180.635 726.018 -78.826 608.485 -31.657 -9.638 328.502 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8259.500S 2017-07-16T13:02:57.000+02:00 -88.12549 -18.78638 -18.76994 -14.01511 -9.97908 -9.97093 -9.95947 -9.95647 -9.94250 -9.94105 -9.93627 -9.91851 -9.91789 -9.91702 -9.90915 -9.90841 -9.90825 -9.90797 -9.90736 -9.90703 -9.90671 -9.90498 -9.90331 -9.90298 -9.90206 -9.89997 -9.89970 -9.89803 -7.72658 -5.74796 -5.74384 -5.73878 -0.96177 -0.93966 -0.89348 -0.79665 -0.79243 -0.75434 -0.74021 -0.73382 -0.70596 -0.69758 -0.68885 -0.67621 -0.65841 -0.64816 -0.64167 -0.61697 -0.59915 -0.56436 -0.55804 -0.55065 -0.53988 -0.53829 -0.53387 -0.51450 -0.48858 -0.46633 -0.46209 -0.45904 -0.45729 -0.44635 -0.43919 -0.42117 -0.41474 -0.41370 -0.40303 -0.40087 -0.39824 -0.39136 -0.38778 -0.38318 -0.37641 -0.37191 -0.36692 -0.36392 -0.36223 -0.35253 -0.34844 -0.33946 -0.33639 -0.33196 -0.32901 -0.32495 -0.31090 -0.30645 -0.30163 -0.29764 -0.29211 -0.28787 -0.28052 -0.26689 -0.26345 -0.25837 -0.25608 -0.23566 -0.23209 -0.22028 -0.21699 -0.21322 -0.19593 -0.18459 -0.07454 -0.07060 -0.04525 -0.03393 -0.02054 -0.01201 -0.01111 0.00168 0.03323 0.03614 0.06515 0.07104 0.08978 0.09064 0.09596 0.09989 0.10246 0.10968 0.11082 0.11889 0.12210 0.12554 0.12743 0.13097 0.13215 0.13759 0.14013 0.14209 0.14716 0.15265 0.15602 0.16205 0.16568 0.17151 0.17350 0.18198 0.18659 0.18977 0.19489 0.19831 0.20083 0.20352 0.21277 0.21715 0.22375 0.23487 0.23781 0.23813 0.24332 0.24693 0.25063 0.25615 0.26279 0.26587 0.27200 0.27503 0.27664 0.28610 0.29167 0.29516 0.30041 0.30330 0.30534 0.30713 0.31489 0.32002 0.32267 0.32514 0.33228 0.33680 0.33898 0.34343 0.34837 0.35416 0.35461 0.35926 0.36059 0.36472 0.36698 0.37107 0.37254 0.37598 0.37797 0.38371 0.38911 0.39023 0.39178 0.39688 0.39941 0.40518 0.40766 0.41148 0.41386 0.42031 0.42929 0.43171 0.43440 0.43917 0.44112 0.44762 0.46170 0.46580 0.47390 0.47722 0.47956 0.48982 0.49595 0.50336 0.50847 0.51405 0.51910 0.53177 0.53538 0.54496 0.55126 0.56278 0.57270 0.57986 0.58862 0.59630 0.60658 0.61701 0.62432 0.62689 0.63430 0.63813 0.64509 0.66075 0.67464 0.68366 0.69216 0.69987 0.71416 0.71912 0.73687 0.73905 0.74859 0.75973 0.76827 0.79694 0.79896 0.82620 0.83262 0.84315 0.84882 0.87853 0.89511 0.90267 0.90580 0.91236 0.91538 0.92905 0.93977 0.94372 0.95514 0.96608 0.97241 0.98260 0.98745 0.99359 1.00917 1.02236 1.03991 1.04555 1.05636 1.06398 1.07037 1.09776 1.11022 1.12112 1.12494 1.12584 1.13698 1.14964 1.16780 1.17491 1.19229 1.20448 1.21485 1.22050 1.22790 1.23749 1.25857 1.28909 1.30201 1.33127 1.34638 1.37679 1.37994 1.42878 1.45329 1.46251 1.47953 1.50693 1.77696 1.82866 5.10825 5.12262 5.22942 7.41298 22.29481 22.32073 22.38303 22.46567 22.51712 22.54054 22.54504 22.56864 22.56912 22.58251 22.58598 22.61094 22.61700 22.63405 22.66946 22.68288 22.69193 22.69432 22.71193 22.73907 22.75109 22.76472 22.79462 22.82387 31.52623 41.56934 41.57962 191.66804 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 S O O N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.274129 -0.269702 -0.274375 -0.002930 0.204530 -0.530718 0.321479 -0.579255 0.277727 -0.279146 -0.527712 -0.405547 0.345463 -0.384678 -0.534759 -0.493747 -0.204144 -0.455058 0.490615 -0.649163 0.372817 -0.374719 0.381194 -0.416210 -0.422602 -0.409354 -0.244833 -0.241178 0.237305 0.241557 0.222466 0.256005 0.276220 0.242060 0.250182 0.222119 0.219501 0.233394 0.267038 0.259046 0.223933 0.219891 0.241228 0.252252 0.236113 0.237927 0.238212 0.227737 0.227688 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S O O N C C C C C C C C C C C C C C C C C C C C C C C C 0.274129 -0.269702 -0.274375 -0.002930 0.204530 -0.051856 0.321479 -0.100784 0.277727 -0.279146 -0.251491 -0.163487 0.345463 -0.134496 0.140254 -0.226709 0.054902 -0.011234 0.490615 -0.407935 0.372817 -0.122467 0.381194 -0.180097 -0.184675 -0.171142 -0.017096 -0.013489 0.00000 3.86439993e-01 6.75713064e-01 2.61977201e-01 4.13287135e+02 -2.70728448e+01 2.95561525e+02 -5.65691797e+00 -6.53060677e+00 1.80634688e+02 -4.7581 -2.0086 0.0007 0.0009 0.0011 8.1247 12.8896 16.1138 30.7664 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.8532 16.0699 30.6476 35.2861 49.5023 56.4080 79.1737 101.7656 124.3566 144.3518 150.7082 160.2758 177.0856 180.8229 195.7051 217.8670 234.4064 260.0057 283.2771 293.3399 308.4481 329.4626 355.3156 378.1899 394.8311 421.2113 441.6837 455.6723 479.8812 487.5153 498.2082 512.3726 516.0976 525.2476 548.0919 583.7645 593.7933 612.6754 624.2199 640.5136 646.7905 659.6971 688.5404 714.7195 732.0974 742.1212 753.1573 759.6985 773.1779 780.9939 791.3851 824.7052 833.1397 836.9052 854.5343 865.6152 871.4828 874.6883 879.9595 891.6689 912.8593 927.2269 946.7769 954.4397 959.8370 970.7297 979.8725 982.2294 992.2287 997.1642 1012.8264 1022.9313 1024.0298 1039.9673 1065.9719 1079.0588 1096.0422 1119.4982 1125.4028 1144.6365 1151.6653 1158.4737 1162.6043 1172.1088 1185.5404 1189.3219 1194.9528 1206.2514 1221.0450 1236.7966 1264.3508 1267.2952 1273.0138 1276.3447 1283.9067 1286.0844 1303.9246 1345.0870 1366.7931 1387.2216 1412.7758 1426.9588 1432.1344 1433.0352 1435.9149 1449.0414 1453.8165 1460.8703 1465.6912 1469.9970 1472.2709 1476.7518 1487.3847 1497.6509 1516.3190 1584.5397 1594.1758 1609.0046 1622.8964 1645.1646 2942.9881 2954.5557 2992.0470 3007.9977 3012.5080 3039.4922 3050.8906 3102.3110 3109.9594 3114.3933 3119.3337 3123.9745 3125.8805 3132.4181 3142.0559 3158.2449 3161.6297 3163.9129 3165.7799 3199.9301 3248.5406 5.5053 4.8754 6.0070 6.6800 6.1270 5.2761 5.0955 4.2788 3.6518 4.1095 4.1935 2.1650 2.4786 3.6593 3.4412 1.9888 3.8300 5.2387 3.6454 3.6169 3.6227 3.7169 5.4528 4.3838 3.0547 4.2815 3.1293 6.0086 2.5617 4.5136 4.4231 5.6645 4.3215 4.3691 4.7181 5.3911 4.4274 6.8257 5.9338 4.6754 3.3742 5.1867 5.1257 3.4192 3.8923 1.2550 1.4467 4.4233 3.4195 3.0229 3.1111 1.5388 1.5141 2.7620 2.0766 1.6351 2.0373 1.3689 3.2910 3.4579 1.8080 4.9621 4.2150 1.3612 1.4051 3.6267 1.4108 2.6033 1.3493 2.9491 1.8035 4.4835 2.2319 1.7292 2.1519 2.8732 2.3758 1.2686 1.7184 1.4174 1.4114 1.2481 1.4081 1.0861 1.8529 1.4674 1.8911 1.1841 2.0303 2.1272 1.5179 1.9312 2.1568 1.8306 1.6140 1.5165 1.6056 1.6737 1.6049 4.9595 5.2854 3.8653 3.5506 1.1805 2.7211 1.2062 4.2508 1.1228 1.0889 2.3693 1.3943 1.0589 1.9756 7.1743 3.6406 7.3610 8.1207 5.6557 7.3154 6.7920 1.0581 1.0326 1.0607 1.1033 1.0650 1.1027 1.0996 1.1015 1.0997 1.0915 1.0857 1.0892 1.0880 1.0893 1.0948 1.0964 1.1003 1.0932 1.0936 1.0919 1.1013 0.0005 0.0007 0.0033 0.0049 0.0088 0.0099 0.0188 0.0261 0.0333 0.0505 0.0561 0.0328 0.0458 0.0705 0.0777 0.0556 0.1240 0.2087 0.1724 0.1834 0.2031 0.2377 0.4056 0.3694 0.2806 0.4476 0.3597 0.7351 0.3476 0.6320 0.6468 0.8762 0.6782 0.7102 0.8351 1.0824 0.9198 1.5096 1.3623 1.1301 0.8317 1.3299 1.4317 1.0291 1.2291 0.4072 0.4835 1.5041 1.2044 1.0863 1.1480 0.6166 0.6192 1.1398 0.8934 0.7218 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