Gaussian 09 GINC-KIMIK2019 CBGUSER 000131640 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 330.23559999999975 0 1 AuxInfo=1/0/N:13,14,22,23,26,24,25,20,21,9,10,11,17,8,16,12,15,18,19,7,3,5,6,4,1,2/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,13.3,15.3,16.3,17.3,18.3,19.3,20.2,25.1,26.1/rA:51O1O1NNNNN2CCCCC3CCC3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s3;s4s9;s8;s4;s8;s3;s5s7s12;s11;s4s7;s1s6s12;s2s5s6;s16;s16;s5;s6;s20;s21;s24s25;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s17;s20;s21;s22;s22;s22;s23;s23;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25945.inp" -scrdir="/scratch/" chk=000131640.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 000131640 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 16 16 17 20 20 21 21 22 22 22 23 23 23 24 24 25 25 26 18 19 8 9 14 10 12 17 15 19 22 18 19 23 15 17 11 13 27 10 28 29 30 31 16 32 33 15 18 34 35 36 37 38 39 20 21 40 24 41 25 42 43 44 45 46 47 48 26 49 26 50 51 1.2279 1.2363 1.4643 1.4575 1.4641 1.4434 1.3653 1.3712 1.3881 1.4173 1.4576 1.4202 1.4418 1.4593 1.3691 1.3171 1.5396 1.5288 1.0981 1.526 1.0953 1.0955 1.0927 1.0978 1.5099 1.0983 1.0997 1.3683 1.4271 1.093 1.0942 1.0973 1.0972 1.096 1.0958 1.3859 1.3858 1.0815 1.3949 1.0861 1.3949 1.0863 1.0943 1.0928 1.0944 1.0923 1.0947 1.0947 1.3947 1.086 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 8 8 9 10 10 12 15 15 19 18 18 19 15 3 3 3 11 11 13 3 3 3 10 10 28 4 4 4 9 9 30 8 8 8 16 16 32 4 4 15 8 8 8 34 34 35 3 3 3 37 37 38 5 5 7 11 11 20 4 4 7 1 1 6 2 2 5 16 16 24 16 16 25 5 5 5 43 43 44 6 6 6 46 46 47 20 20 26 21 21 26 24 24 25 3 3 3 4 4 4 5 5 5 6 6 6 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 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 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 9 14 14 12 17 17 19 22 22 19 23 23 17 11 13 27 13 27 27 10 28 29 28 29 29 9 30 31 30 31 31 16 32 33 32 33 33 15 18 18 34 35 36 35 36 36 37 38 39 38 39 39 7 12 12 20 21 21 7 40 40 6 12 12 5 6 6 24 41 41 25 42 42 43 44 45 44 45 45 46 47 48 47 48 48 26 49 49 26 50 50 25 51 51 110.6425 110.2615 110.6404 127.5114 125.533 106.9555 119.516 120.2373 120.2467 126.7387 116.6325 116.6287 104.2613 109.5216 108.3354 108.6618 112.5266 108.6599 109.0654 110.1635 111.7961 113.3446 106.6677 107.441 107.1017 111.9319 106.5308 107.1328 114.1232 110.2686 106.4559 113.605 111.6452 110.1963 108.0904 107.2999 105.6017 105.0591 130.3801 124.5608 114.7056 113.8978 108.6904 108.9998 104.4116 105.2814 111.5079 110.0173 114.2777 104.444 108.345 107.7216 126.4087 121.9051 111.6862 119.331 119.3492 121.3197 112.0379 122.4205 125.5415 124.9122 123.6099 111.4779 122.3788 121.8199 115.8014 119.3412 121.2845 119.3741 119.3293 121.2231 119.4474 108.9215 111.6738 108.9242 108.8148 109.6752 108.8128 112.8647 108.5837 108.6049 109.2615 109.2538 108.1633 119.9965 120.0055 119.998 120.0089 120.0006 119.9905 120.0044 120.004 119.9915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 14 14 14 8 8 8 14 14 14 8 8 8 9 9 9 12 12 12 17 17 17 10 10 17 17 10 10 12 12 19 19 22 22 15 15 22 22 15 15 15 19 19 19 19 19 23 23 18 18 23 23 18 18 18 19 19 19 17 17 15 15 3 3 3 13 13 13 27 27 27 3 3 3 11 11 11 27 27 27 3 3 3 28 28 28 29 29 29 8 8 32 32 33 33 4 4 18 18 4 4 15 15 11 11 21 21 11 11 20 20 16 16 41 41 16 16 42 42 20 20 49 49 21 21 50 50 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 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 16 16 16 16 16 16 16 16 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25 25 8 8 8 8 8 8 9 9 9 9 9 9 14 14 14 14 14 14 10 10 10 10 10 10 12 12 12 12 17 17 17 17 15 15 15 15 19 19 19 19 22 22 22 22 22 22 18 18 18 18 19 19 19 19 23 23 23 23 23 23 15 15 17 17 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 15 15 15 15 18 18 18 18 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 11 13 27 11 13 27 10 28 29 10 28 29 37 38 39 37 38 39 9 30 31 9 30 31 15 18 15 18 7 40 7 40 7 12 7 12 2 6 2 6 43 44 45 43 44 45 1 12 1 12 2 5 2 5 46 47 48 46 47 48 5 12 4 40 16 32 33 16 32 33 16 32 33 34 35 36 34 35 36 34 35 36 4 30 31 4 30 31 4 30 31 20 21 20 21 20 21 5 7 5 7 1 6 1 6 24 41 24 41 25 42 25 42 26 49 26 49 26 50 26 50 25 51 25 51 24 51 24 51 -60.354 62.7196 -178.9118 176.9217 -60.0047 58.3639 179.1824 60.7636 -60.4037 -58.3141 -176.7329 62.0998 -40.9557 -156.3538 82.333 -163.6812 80.9207 -40.3925 -90.0395 35.3467 148.9689 89.9986 -144.6152 -30.993 -179.9514 -0.0214 0.0162 179.9462 179.9643 -0.1339 -0.0042 179.8977 179.9921 0.0015 0.001 -179.9896 179.9982 -0.0397 -0.0107 179.9514 -59.7933 -179.9988 59.7964 120.2156 0.0101 -120.1947 -179.9406 -0.0205 0.0552 179.9753 -179.9861 0.0515 0.018 -179.9443 0.1848 -121.113 121.4876 -179.8189 58.8833 -58.5161 -179.9708 0.0206 -0.0098 -179.9079 -158.323 79.1297 -37.8894 81.1208 -41.4266 -158.4457 -39.764 -162.3114 80.6695 54.6471 -71.9244 171.061 175.8832 49.3117 -67.7029 -63.4647 169.9639 52.9492 178.9096 57.8195 -61.9321 -59.5678 179.3421 59.5905 55.0032 -66.0868 174.1615 -89.9786 90.0048 34.5087 -145.5079 147.9672 -32.0494 179.9686 -0.0233 0.0333 -179.9585 -0.0197 -179.9411 179.8982 -0.0231 179.9913 -0.2017 0.0082 179.8152 -179.9829 -0.1672 0.0002 179.8159 -0.0104 179.9583 -179.8211 0.1475 -0.0064 179.9484 -179.8254 0.1294 0.0043 -179.9876 -179.9644 0.0437 0.0042 179.9961 -179.9506 0.0413 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 286 306 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21321 NPrTT= 108501 LenC2= 16961 LenP2D= 51721. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 1.01D-03 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 286 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00195 0.00236 0.00282 0.00350 0.00445 0.00577 0.00862 0.00915 0.00943 0.01018 0.01172 0.01269 0.01380 0.01535 0.01592 0.01601 0.01645 0.01940 0.02074 0.02125 0.02157 0.02157 0.02158 0.02160 0.02165 0.02190 0.02220 0.02222 0.02257 0.02332 0.02572 0.04026 0.04198 0.04407 0.04436 0.04739 0.05058 0.05405 0.05490 0.05536 0.05591 0.05686 0.06271 0.07131 0.07477 0.07578 0.07625 0.07768 0.07791 0.09051 0.09114 0.09538 0.12566 0.12702 0.13142 0.15478 0.15712 0.15836 0.15979 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16044 0.16051 0.16057 0.16091 0.16327 0.16629 0.18741 0.19092 0.20099 0.21666 0.21965 0.22002 0.22050 0.22181 0.23182 0.23585 0.24008 0.24667 0.24929 0.24983 0.24991 0.25000 0.25008 0.25023 0.25110 0.25329 0.25671 0.28545 0.29961 0.30115 0.32051 0.33694 0.33788 0.33929 0.33937 0.34023 0.34073 0.34133 0.34167 0.34262 0.34281 0.34303 0.34308 0.34367 0.34448 0.34463 0.34495 0.34507 0.34657 0.34919 0.35231 0.35265 0.35270 0.35274 0.35415 0.35824 0.36491 0.37019 0.37183 0.37461 0.37814 0.39098 0.39949 0.41158 0.41767 0.42374 0.42498 0.43008 0.43757 0.46462 0.46552 0.46691 0.47287 0.47805 0.48921 0.50755 0.51301 0.58505 0.85368 0.90083 RFO step: Lambda=-2.78971887D-08. 1 2 3 0.00171007 0.00000121 0.00000000 0.00000052 0.00000002 0.00000002 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 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1.93184 1.88653 1.88356 1.88052 1.91447 1.91771 1.98167 1.89237 1.88953 1.86560 2.20671 2.12597 1.95050 2.12009 2.09870 2.06431 1.97512 2.13807 2.16994 2.12867 2.21216 1.94235 2.13513 2.11319 2.03487 2.11188 2.08181 2.08949 2.11156 2.08267 2.08890 1.92007 1.87769 1.92066 1.92561 1.89531 1.92468 1.87310 1.92076 1.92081 1.93017 1.93084 1.88847 2.09638 2.09245 2.09434 2.09680 2.09278 2.09359 2.08542 2.09909 2.09866 -1.18921 1.03281 3.09428 2.73330 -1.32787 0.73360 2.35196 0.25751 -1.82987 -1.56294 2.62580 0.53842 -1.02914 -3.10783 1.08729 2.86267 0.78398 -1.30409 -1.34572 0.75642 2.81174 1.71491 -2.46613 -0.41081 3.08480 -0.08547 0.00997 3.12287 -3.08328 0.06853 -0.00977 -3.14115 3.12987 -0.00550 -0.00654 3.14127 -3.14138 -0.00079 -0.00493 3.13566 -1.03450 -3.13268 1.05310 2.11227 0.01409 -2.08331 -3.13845 0.00605 -0.00173 -3.14042 3.14076 0.00016 0.00393 -3.13667 0.00017 -2.10115 2.10234 3.13747 1.03615 -1.04354 -3.13419 0.00171 0.00506 3.13622 -2.91780 1.22565 -0.79653 1.12179 -1.01795 -3.04012 -0.93468 -3.07442 1.18659 0.95854 -1.14308 3.05073 -3.11789 1.06367 -1.02569 -1.07496 3.10661 1.01724 2.98290 0.88788 -1.18844 -1.18992 2.99825 0.92193 0.84228 -1.25274 2.95413 -1.81978 1.30859 0.31869 -2.83613 2.38038 -0.77443 3.12874 -0.00746 0.01299 -3.12322 0.02389 -3.12079 3.13231 -0.01236 3.12562 -0.01845 -0.00300 3.13611 -3.12512 0.02789 0.00366 -3.12651 -0.00001 3.13871 -3.13911 -0.00039 -0.00132 -3.13644 3.12881 -0.00630 0.00241 3.13892 -3.13630 0.00020 -0.00175 -3.13826 3.13335 -0.00315 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000006 0.008517 0.001710 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.788959e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 16 16 17 20 20 21 21 22 22 22 23 23 23 24 24 25 25 26 18 19 8 9 14 10 12 17 15 19 22 18 19 23 15 17 11 13 27 10 28 29 30 31 16 32 33 15 18 34 35 36 37 38 39 20 21 40 24 41 25 42 43 44 45 46 47 48 26 49 26 50 51 1.273 1.2637 1.4922 1.4751 1.4796 1.479 1.4053 1.3841 1.3865 1.4144 1.476 1.438 1.4278 1.4814 1.388 1.3617 1.5606 1.5527 1.1091 1.5536 1.1051 1.1127 1.1014 1.1031 1.5219 1.1079 1.1067 1.4063 1.4404 1.1052 1.1067 1.1042 1.1051 1.1035 1.1164 1.4184 1.4203 1.0875 1.414 1.0973 1.4123 1.0976 1.1027 1.0995 1.1028 1.0996 1.1022 1.1022 1.4137 1.096 1.4149 1.0961 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 8 8 9 10 10 12 15 15 19 18 18 19 15 3 3 3 11 11 13 3 3 3 10 10 28 4 4 4 9 9 30 8 8 8 16 16 32 4 4 15 8 8 8 34 34 35 3 3 3 37 37 38 5 5 7 11 11 20 4 4 7 1 1 6 2 2 5 16 16 24 16 16 25 5 5 5 43 43 44 6 6 6 46 46 47 20 20 26 21 21 26 24 24 25 3 3 3 4 4 4 5 5 5 6 6 6 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 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 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 9 14 14 12 17 17 19 22 22 19 23 23 17 11 13 27 13 27 27 10 28 29 28 29 29 9 30 31 30 31 31 16 32 33 32 33 33 15 18 18 34 35 36 35 36 36 37 38 39 38 39 39 7 12 12 20 21 21 7 40 40 6 12 12 5 6 6 24 41 41 25 42 42 43 44 45 44 45 45 46 47 48 47 48 48 26 49 49 26 50 50 25 51 51 117.0059 114.0954 113.0878 126.1033 127.6074 106.1671 119.7544 120.4838 119.7611 127.1124 117.7706 115.1164 103.6317 110.3454 114.2849 105.1136 112.028 106.6058 107.9047 109.38 110.4944 112.188 108.9962 108.4662 107.2342 112.4388 108.2674 108.5137 108.9823 109.904 108.6533 113.351 109.4224 106.4948 109.5508 110.3602 107.4629 105.2746 131.264 123.4402 111.0893 111.1719 110.6852 108.0899 107.919 107.7464 109.6903 109.8812 113.5407 108.4219 108.2658 106.8864 126.4348 121.8084 111.756 121.4724 120.2464 118.277 113.1674 122.5028 124.3273 121.9639 126.7454 111.2906 122.3331 121.077 116.5899 121.0014 119.2793 119.7191 120.9834 119.3295 119.6839 110.0132 107.5834 110.0412 110.3255 108.5943 110.2818 107.3215 110.0525 110.0499 110.5868 110.6343 108.2024 120.1143 119.8881 119.9974 120.1379 119.9071 119.9539 119.4856 120.2685 120.2453 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 14 14 14 8 8 8 14 14 14 8 8 8 9 9 9 12 12 12 17 17 17 10 10 17 17 10 10 12 12 19 19 22 22 15 15 22 22 15 15 15 19 19 19 19 19 23 23 18 18 23 23 18 18 18 19 19 19 17 17 15 15 3 3 3 13 13 13 27 27 27 3 3 3 11 11 11 27 27 27 3 3 3 28 28 28 29 29 29 8 8 32 32 33 33 4 4 18 18 4 4 15 15 11 11 21 21 11 11 20 20 16 16 41 41 16 16 42 42 20 20 49 49 21 21 50 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 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 16 16 16 16 16 16 16 16 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25 8 8 8 8 8 8 9 9 9 9 9 9 14 14 14 14 14 14 10 10 10 10 10 10 12 12 12 12 17 17 17 17 15 15 15 15 19 19 19 19 22 22 22 22 22 22 18 18 18 18 19 19 19 19 23 23 23 23 23 23 15 15 17 17 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 15 15 15 15 18 18 18 18 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 11 13 27 11 13 27 10 28 29 10 28 29 37 38 39 37 38 39 9 30 31 9 30 31 15 18 15 18 7 40 7 40 7 12 7 12 2 6 2 6 43 44 45 43 44 45 1 12 1 12 2 5 2 5 46 47 48 46 47 48 5 12 4 40 16 32 33 16 32 33 16 32 33 34 35 36 34 35 36 34 35 36 4 30 31 4 30 31 4 30 31 20 21 20 21 20 21 5 7 5 7 1 6 1 6 24 41 24 41 25 42 25 42 26 49 26 49 26 50 26 50 25 51 25 51 24 51 24 -68.1255 59.1868 177.3005 156.6336 -76.0542 42.0595 134.8173 14.827 -104.7791 -89.5087 150.5011 30.8949 -58.9511 -178.0501 62.3151 164.0467 44.9477 -74.687 -77.0734 43.3849 161.1424 98.3424 -141.1993 -23.4418 176.7754 -4.8956 0.5553 178.8843 -176.6778 3.877 -0.5329 -179.9781 179.3157 -0.3214 -0.388 179.975 -179.9723 -0.051 -0.2665 179.6548 -59.3481 -179.5614 60.2621 120.9483 0.735 -119.4415 -179.808 0.3525 -0.0907 -179.9303 179.9373 0.0149 0.2136 -179.7087 0.064 -120.3296 120.5137 179.815 59.4213 -59.7354 -179.5556 0.1123 0.2647 179.6981 -167.1334 70.2704 -45.5953 64.3157 -58.2805 -174.1462 -53.5071 -176.1033 68.031 54.9591 -65.4557 174.8331 -178.5981 60.9871 -58.7241 -61.5525 178.0327 58.3215 170.9411 50.8959 -68.0688 -68.1537 171.801 52.8364 48.2895 -71.7557 169.2796 -104.2998 74.9438 18.2253 -162.5311 136.3542 -44.4022 179.2588 -0.4268 0.764 -178.9216 1.3752 -178.7947 179.4433 -0.7265 179.0839 -1.058 -0.1741 179.684 -179.0564 1.5999 0.211 -179.1327 0.0012 179.8341 -179.8564 -0.0234 -0.0749 -179.705 179.2664 -0.3636 0.1388 179.8477 -179.694 0.0149 -0.1023 -179.8113 179.5276 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.23559999999975 AuxInfo=1/0/N:13,14,22,23,26,24,25,20,21,9,10,11,17,8,16,12,15,18,19,7,3,5,6,4,1,2/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,13.3,15.3,16.3,17.3,18.3,19.3,20.2,25.1,26.1/rA:51O1O1NNNNN2CCCCC3CCC3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s3;s4s9;s8;s4;s8;s3;s5s7s12;s11;s4s7;s1s6s12;s2s5s6;s16;s16;s5;s6;s20;s21;s24s25;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s17;s20;s21;s22;s22;s22;s23;s23;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4555590 0.0754461 0.0729967 -14.00597 -13.98972 -10.04319 -10.02068 -9.97771 -9.97165 -9.94687 -9.94338 -9.92852 -9.92775 -9.92396 -9.92275 -9.90697 -9.90320 -9.90117 -9.90096 -9.89950 -9.89796 -9.89766 -9.89318 -9.87676 -1.00279 -0.98519 -0.97867 -0.90213 -0.86941 -0.86387 -0.84410 -0.78924 -0.74392 -0.72355 -0.69862 -0.68020 -0.67584 -0.67092 -0.65546 -0.63542 -0.61730 -0.60738 -0.59229 -0.58278 -0.55476 -0.55026 -0.53403 -0.52985 -0.50962 -0.49219 -0.46845 -0.46764 -0.45849 -0.44527 -0.43564 -0.43164 -0.42483 -0.41988 -0.41461 -0.41323 -0.40913 -0.40371 -0.40042 -0.38564 -0.38393 -0.38072 -0.37614 -0.37191 -0.36269 -0.35848 -0.35502 -0.35384 -0.35232 -0.34824 -0.34269 -0.33649 -0.32762 -0.32256 -0.31397 -0.30640 -0.29974 -0.29453 -0.28895 -0.28254 -0.25732 -0.24869 -0.24169 -0.23685 -0.22855 -0.22071 -0.22040 -0.19831 -0.16758 -0.06781 -0.03540 -0.03022 -0.02512 -0.00583 0.07015 0.07201 0.07917 0.08120 0.08292 0.08491 0.09229 0.09422 0.09563 0.10082 0.10420 0.11061 0.11233 0.11593 0.12046 0.12502 0.12900 0.13393 0.13836 0.14044 0.14319 0.14983 0.15414 0.15610 0.16195 0.16592 0.16863 0.16979 0.17499 0.17721 0.18037 0.18455 0.19081 0.19393 0.19854 0.20569 0.20657 0.21100 0.21414 0.21560 0.22573 0.23226 0.23634 0.23942 0.24689 0.24853 0.25048 0.25743 0.26130 0.26866 0.27255 0.28206 0.28782 0.29050 0.29399 0.29826 0.30116 0.30518 0.30701 0.31562 0.32146 0.32727 0.33387 0.33702 0.33867 0.34448 0.35201 0.35887 0.36107 0.36259 0.36461 0.37106 0.37552 0.37922 0.38640 0.39198 0.39559 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-0.00020 -0.00001 -0.00019 -0.00088 -0.00016 0.00238 0.00197 0.00160 -0.00038 -0.00044 0.00111 -0.00010 -0.00007 0.00008 -0.00015 -0.00016 0.00072 0.00128 0.00049 -0.00667 -0.00029 -0.00007 0.00237 0.00006 0.00090 -0.00483 0.00003 0.00020 -0.00758 0.00241 -0.00301 -0.00298 0.00034 -0.00076 0.00440 -0.00817 -0.00943 -0.00155 -0.00993 -0.05426 0.02926 0.01605 -0.04209 0.02474 -0.01116 -0.00921 0.01653 -0.00522 0.02363 0.00593 -0.01100 0.01521 0.02136 -0.01444 0.00648 -0.00228 0.08420 -0.06726 -0.07265 0.00211 -0.05536 -0.00371 -0.06762 -0.03982 -0.03099 0.05835 -0.03327 0.02666 -0.01488 0.00500 -0.11039 -0.04222 -0.00165 0.00071 0.00046 0.00071 0.00079 0.00242 0.00268 0.00046 0.00505 -0.00038 0.00024 -0.00316 -0.00064 -0.00249 -0.03213 0.00953 -0.20464 0.10616 -0.21518 -0.01729 -0.40858 -0.07589 -0.21476 -0.09536 -0.19608 0.04721 0.24897 -0.19061 0.01363 -0.24112 -0.04096 -0.53206 0.11341 -0.40205 -0.22577 0.01129 0.04169 0.25554 0.19113 -0.15156 0.08132 -0.05715 -0.06411 -0.18791 -0.01522 0.29653 -0.14463 0.01919 -0.02769 0.24583 0.30292 -0.07765 -0.02838 0.48297 0.07976 0.03126 0.09867 -0.40768 -0.04140 1.02237 0.15685 0.27606 0.10255 0.15448 -0.20402 -0.08315 0.31058 0.00382 -0.19825 -0.24112 -0.40559 -0.12237 -0.41790 -0.08407 0.08933 -0.16808 0.12354 -0.25991 0.06151 -0.24410 -0.00928 -0.04726 -0.33013 1.58458 0.86594 -0.25129 -1.03033 -0.30030 2.01983 0.51206 -0.28575 -0.35738 -0.93195 0.02264 0.22746 -0.17987 0.42649 0.05299 -0.07172 -0.04486 -0.21258 -0.14664 0.24838 -0.15259 0.04144 0.08016 -0.19077 -0.06374 -0.19997 -0.32476 -0.20594 0.03469 0.19400 -0.42181 0.02564 -0.20852 -0.05308 0.80031 0.37046 0.17780 -0.65198 -0.96129 3.19649 1.80217 -0.05211 -0.27331 0.13377 0.14897 -0.40045 0.24138 -0.04620 -0.50425 -0.01642 0.68292 0.03496 0.07808 0.02816 -0.00268 -0.09673 0.01809 -0.06872 0.08054 0.01248 0.01460 -0.00163 -0.18577 -0.04364 -0.02978 0.43038 -0.00832 -0.84201 -0.27766 0.05088 -0.08450 0.25759 -0.11358 -0.11820 0.41015 -0.13507 -0.61023 0.36143 0.16009 -0.01758 -0.03777 -0.20231 -0.41341 0.04349 -0.00845 1.66621 -0.39797 -1.13469 0.62150 -0.74591 -0.06744 0.26478 -0.43636 -0.80922 -0.65365 0.64521 0.39836 3.24371 0.46697 0.75950 -0.01900 0.28520 0.01433 -0.81310 0.19293 -0.79791 0.20455 0.73094 -0.28258 1.23882 1.42918 -0.63188 -0.47622 -0.01209 0.00172 -0.02019 -0.08992 -0.00236 0.02269 0.06936 -0.08832 -0.03483 -0.00187 -0.02552 0.03527 0.02860 0.01343 0.02927 0.00381 0.00939 0.01746 -0.07546 0.00531 -0.02623 0.00061 -0.00057 -0.00116 0.00804 -0.00201 0.00014 0.00058 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 51 H 1S 2S 1 -2.6202 0.2061 0.9118 2.7819 -165.9359 -157.0987 -150.2271 2.3675 6.3232 0.9101 -8.1820 0.6552 7.5268 2.3675 6.3232 0.9101 -170.2315 -7.4554 -0.1292 33.8391 20.5983 45.6316 -29.7746 10.2692 -3.9798 -10.1332 -16519.7721 -1992.7202 -1311.4240 98.0907 450.7873 -44.8371 6.1367 132.8991 7.2008 -3065.0350 -2958.8446 -523.9878 -44.8725 -110.3492 -8.9252 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.23559999999975 AuxInfo=1/0/N:13,14,22,23,26,24,25,20,21,9,10,11,17,8,16,12,15,18,19,7,3,5,6,4,1,2/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,13.3,15.3,16.3,17.3,18.3,19.3,20.2,25.1,26.1/rA:51O1O1NNNNN2CCCCC3CCC3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s3;s4s9;s8;s4;s8;s3;s5s7s12;s11;s4s7;s1s6s12;s2s5s6;s16;s16;s5;s6;s20;s21;s24s25;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s17;s20;s21;s22;s22;s22;s23;s23;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5223171 0.0707068 0.0656061 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= 289 290 290 290 290 MxSgAt= 51 MxSgA2= 51. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F 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= 21321 NPrTT= 108501 LenC2= 16637 LenP2D= 50692. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 1.11D-03 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 291 291 291 292 292 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1161.17472423312 -1160.91054795402 0.264176279100 -1161.52564859968 -0.615100645659 -1161.61569688903 -0.090048289348 -1161.68546586310 -0.069768974079 -1161.70279933293 -0.017333469822 -1161.70478082196 -0.001981489033 -1161.70493123089 -0.000150408935 -1161.70495801623 -0.000026785338 -1161.70467609111 0.000281925120 -1161.70468195957 -0.000005868459 -1161.70467839649 0.000003563076 -1161.70468420258 -0.000005806084 -1161.70468443178 -0.000000229203 -1161.70468444163 -0.000000009846 -1161.70468444199 -0.000000000366 -1161.70468444201 -0.000000000019 -1161.70468444212 -0.000000000106 -1161.70468444 18 1.157872353945e+03 -7.279201864711e+03 2.673000602232e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310672 IEndB= 310672 NGot= 939524096 MDV= 939326475 LenX= 939326475 LenY= 939229934 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.03085084e+00 8.10994871e-02 3.58715146e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.029466602 -0.056413881 0.008940679 0.027287341 -0.007570513 -0.018213763 0.000717312 0.002769754 0.013615137 -0.017863504 0.006046685 0.013211540 -0.000072183 -0.013687827 -0.002145614 -0.003226979 0.004487376 0.002557875 0.029420578 0.029046987 -0.013767646 0.004031907 0.004061202 -0.010127002 0.013701751 0.005867110 0.011368693 -0.000980921 -0.001050450 0.015823010 -0.007789662 0.008102502 -0.000872761 0.002838831 -0.016846373 -0.006426332 -0.023859631 -0.006989216 -0.023946062 0.002578376 -0.008284081 0.019851496 0.029029182 0.013538505 -0.016068883 0.033868167 -0.001767528 0.008345867 -0.026122888 0.000159111 0.015214339 0.021806666 0.043038953 -0.006134342 -0.028249806 0.004856316 0.018468921 -0.005468429 -0.001139049 -0.016554174 -0.013091538 0.000478018 0.010738902 0.001454835 0.006273623 0.000159220 0.013770392 -0.002897000 -0.008908723 -0.002609357 -0.001406598 -0.012950147 -0.009541345 0.000550923 0.009111985 -0.013158716 0.000182297 -0.004496893 -0.003384861 -0.001466624 0.004461575 -0.005332069 0.004088896 -0.000473061 0.004861576 -0.006339053 -0.010054337 -0.002868184 -0.006981127 -0.002563574 -0.005198553 0.002059334 0.003999431 0.005273051 -0.001214634 -0.004305412 0.003708672 -0.002431455 0.007499998 0.004325870 -0.003411078 0.004941863 0.005078094 0.003718631 -0.000813035 -0.005836594 -0.000739389 -0.005365942 -0.006434355 -0.000159244 -0.002275127 0.005010989 -0.000059767 0.004384320 0.006477731 -0.004533204 -0.006864922 -0.002454765 0.002415847 0.002524235 0.006410520 0.000076759 -0.002746549 0.003648317 0.000831188 0.006058456 -0.002084326 0.006487045 -0.001318032 0.001475748 -0.007116573 -0.002037490 0.001107847 0.005604787 0.003796770 -0.007111536 0.003205212 0.004983450 0.005833183 -0.003639438 0.000035861 0.002171178 -0.002638712 -0.006025562 -0.001823102 -0.000320162 -0.006748087 -0.005416403 0.000825250 0.004269679 -0.006441806 0.000330665 -0.002159830 0.056413881 0.011662305 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1161.73965275336 -1161.73967111172 -0.000018358355 -1161.73967099674 0.000000114974 -1161.73967117357 -0.000000176826 -1161.73967121269 -0.000000039121 -1161.73967121719 -0.000000004502 -1161.73967121757 -0.000000000381 -1161.73967121761 -0.000000000040 -1161.73967121763 -0.000000000018 -1161.73967122 9 1.156109644176e+03 -7.189788284323e+03 2.629433383452e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 310672 IEndB= 310672 NGot= 939524096 MDV= 939326475 LenX= 939326475 LenY= 939229934 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.751500 -18.746246 -14.084655 -14.069212 -14.062578 -14.014121 -13.992422 -10.043067 -10.025626 -9.987092 -9.980578 -9.957523 -9.951609 -9.935017 -9.932937 -9.932308 -9.925205 -9.917077 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 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50 51 O O N N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.287105 -0.268528 -0.102876 -0.141256 -0.148368 -0.225817 -0.093544 -0.081214 -0.353465 -0.410929 -0.566037 0.143324 -0.712797 -0.647358 0.064643 0.508292 -0.213360 0.192160 0.209922 -0.431092 -0.398860 -0.610701 -0.601795 -0.229949 -0.233806 -0.242897 0.226568 0.211944 0.240385 0.260314 0.230817 0.199342 0.221101 0.221740 0.202707 0.245077 0.221253 0.259420 0.197900 0.268668 0.230440 0.233422 0.247499 0.270289 0.248232 0.266611 0.251590 0.250736 0.224633 0.224321 0.228407 0.00000 -1.34513128e+00 3.26777316e-01 3.44912274e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4190 0.8306 0.0877 3.5195 -168.5978 -155.8721 -152.7646 4.6169 3.2207 -1.9150 -9.5197 3.2061 6.3136 4.6169 3.2207 -1.9150 -237.0215 -11.6212 -20.3419 19.0436 22.4403 19.0343 -13.9686 13.3352 -10.0201 15.5906 -18636.1414 -2171.1969 -811.5836 382.1037 320.7553 -32.8525 178.7049 17.0696 138.6914 -3359.7164 -3100.4392 -476.9978 -208.6630 -8.9168 14.0062 0 -1161.7396712 4.011E-9 1.151E-5 -7.0776373,2.3836229,4.6940143,3.4325597,2.3945459,-1.4237366 C01 [X(C19H25N5O2)] -1.3451313 0.3267773 0.0344912 @ 0.000002096 0.000002602 -0.000004642 0.000002535 -0.000005821 -0.000016091 0.000027095 -0.000008092 0.000021384 0.000015965 -0.000008509 0.000052195 -0.000002031 0.000003063 -0.000010403 0.000011059 -0.000002542 -0.000012795 -0.000002158 -0.000000406 0.000017592 -0.000041110 0.000027888 -0.000027657 0.000008045 0.000010562 0.000008615 -0.000016897 0.000008428 -0.000015600 0.000026990 -0.000031182 0.000003293 0.000000243 0.000009902 -0.000004773 -0.000014058 0.000006506 0.000006670 0.000010045 -0.000007040 0.000022074 0.000003958 -0.000019225 -0.000007508 0.000004199 -0.000000431 0.000001276 -0.000008776 0.000006247 -0.000036476 -0.000021999 -0.000000662 0.000003563 0.000008749 0.000020145 0.000047919 -0.000009540 0.000007278 -0.000001731 -0.000012846 -0.000003925 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-0.000004703 -0.000004403 -0.000003962 0.000001678 0.000001685 0.000000583 0.000000555 -0.000002519 -0.000002967 0.000000660 0.000000439 0.000000255 330.23559999999975 AuxInfo=1/0/N:13,14,22,23,26,24,25,20,21,9,10,11,17,8,16,12,15,18,19,7,3,5,6,4,1,2/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,13.3,15.3,16.3,17.3,18.3,19.3,20.2,25.1,26.1/rA:51O1O1NNNNN2CCCCC3CCC3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s3;s4s9;s8;s4;s8;s3;s5s7s12;s11;s4s7;s1s6s12;s2s5s6;s16;s16;s5;s6;s20;s21;s24s25;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s17;s20;s21;s22;s22;s22;s23;s23;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000131640 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C19H25N5O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 330.23559999999975 0 1 AuxInfo=1/0/N:13,14,22,23,26,24,25,20,21,9,10,11,17,8,16,12,15,18,19,7,3,5,6,4,1,2/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,13.3,15.3,16.3,17.3,18.3,19.3,20.2,25.1,26.1/rA:51O1O1NNNNN2CCCCC3CCC3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s3;s4s9;s8;s4;s8;s3;s5s7s12;s11;s4s7;s1s6s12;s2s5s6;s16;s16;s5;s6;s20;s21;s24s25;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s17;s20;s21;s22;s22;s22;s23;s23;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20239.inp" -scrdir="/scratch/" chk=000131640-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 000131640 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000385 0.000066 0.091818 0.024228 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.423693e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2242.5055297853 310 724 310 95 95 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F C19H25N5O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.23559999999975 AuxInfo=1/0/N:13,14,22,23,26,24,25,20,21,9,10,11,17,8,16,12,15,18,19,7,3,5,6,4,1,2/E:(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,13.3,15.3,16.3,17.3,18.3,19.3,20.2,25.1,26.1/rA:51O1O1NNNNN2CCCCC3CCC3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s3;s4s9;s8;s4;s8;s3;s5s7s12;s11;s4s7;s1s6s12;s2s5s6;s16;s16;s5;s6;s20;s21;s24s25;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;s14;s14;s14;s17;s20;s21;s22;s22;s22;s23;s23;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5223171 0.0707068 0.0656061 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= 21321 NPrTT= 108501 LenC2= 16637 LenP2D= 50692. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 310 RedAO= T EigKep= 1.11D-03 NBF= 310 NBsUse= 310 1.00D-06 EigRej= -1.00D+00 NBFU= 310 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= 286 286 287 287 289 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1161.22368877418 -1160.81530645156 0.408382322625 -1161.56686690661 -0.751560455057 -1161.69597151092 -0.129104604309 -1161.72033751991 -0.024366008988 -1161.73815526959 -0.017817749676 -1161.73950940794 -0.001354138359 -1161.73960618737 -0.000096779428 -1161.73962969859 -0.000023511218 -1161.73966761898 -0.000037920393 -1161.73967121506 -0.000003596077 -1161.73966928340 0.000001931664 -1161.73967483093 -0.000005547530 -1161.73967519220 -0.000000361278 -1161.73967520305 -0.000000010851 -1161.73967520358 -0.000000000528 -1161.73967520369 -0.000000000106 -1161.73967520366 0.000000000027 -1161.73967520 18 1.156109617722e+03 -7.189788013270e+03 2.629433190559e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 311188 IEndB= 311188 NGot= 939524096 MDV= 939325959 LenX= 939325959 LenY= 939229418 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 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= 650000000 NMat= 156 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 2.04D-14 1.00D-09 XBig12= 5.15D+02 1.33D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.04D-14 1.00D-09 XBig12= 2.11D+02 2.87D+00. 153 vectors produced by pass 2 Test12= 2.04D-14 1.00D-09 XBig12= 8.06D-01 8.17D-02. 153 vectors produced by pass 3 Test12= 2.04D-14 1.00D-09 XBig12= 3.39D-04 1.62D-03. 94 vectors produced by pass 4 Test12= 2.04D-14 1.00D-09 XBig12= 6.08D-08 2.25D-05. 12 vectors produced by pass 5 Test12= 2.04D-14 1.00D-09 XBig12= 6.65D-12 1.85D-07. 2 vectors produced by pass 6 Test12= 2.04D-14 1.00D-09 XBig12= 1.61D-15 2.80D-09. InvSVY: IOpt=1 It= 1 EMax= 1.38D-14 Solved reduced A of dimension 720 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 248.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 341.047 0.478 236.872 19.337 -12.384 167.183 543.321 -21.392 483.873 55.418 -48.931 304.029 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7947.400S 2017-07-16T07:32:35.000+02:00 -18.75151 -18.74624 -14.08464 -14.06920 -14.06257 -14.01412 -13.99244 -10.04306 -10.02563 -9.98709 -9.98057 -9.95752 -9.95162 -9.93501 -9.93293 -9.93231 -9.92520 -9.91708 -9.90844 -9.90837 -9.90779 -9.90719 -9.90607 -9.90573 -9.90088 -9.88353 -0.98872 -0.96702 -0.95565 -0.89742 -0.86166 -0.84502 -0.83164 -0.77925 -0.73449 -0.72019 -0.69504 -0.67522 -0.67275 -0.66870 -0.65372 -0.62449 -0.61624 -0.60582 -0.58944 -0.57788 -0.55087 -0.54723 -0.53088 -0.52645 -0.50411 -0.48697 -0.46436 -0.46179 -0.45325 -0.44505 -0.43587 -0.42651 -0.41450 -0.41309 -0.40954 -0.40721 -0.40646 -0.40380 -0.39318 -0.38324 -0.38012 -0.37705 -0.37387 -0.36987 -0.35804 -0.35753 -0.35461 -0.34980 -0.34692 -0.34579 -0.34390 -0.34340 -0.32640 -0.32256 -0.31300 -0.30693 -0.30028 -0.29713 -0.28808 -0.28580 -0.25313 -0.25010 -0.24011 -0.23549 -0.22763 -0.21991 -0.21791 -0.20163 -0.16436 -0.07715 -0.04071 -0.03847 -0.03088 -0.01692 0.06287 0.06395 0.06862 0.07083 0.07775 0.08128 0.08657 0.08939 0.09237 0.09636 0.10160 0.10599 0.10680 0.11244 0.11775 0.12133 0.12476 0.12785 0.12982 0.13624 0.13803 0.14167 0.14518 0.15358 0.15523 0.15797 0.16529 0.16953 0.17114 0.17288 0.17471 0.17729 0.17990 0.18632 0.18816 0.19121 0.19741 0.20391 0.20490 0.21516 0.21929 0.22071 0.22888 0.23740 0.23814 0.24255 0.24661 0.24714 0.25276 0.25483 0.26406 0.26789 0.27576 0.27851 0.27960 0.28330 0.28734 0.29067 0.29859 0.30012 0.30639 0.31177 0.32422 0.32493 0.33020 0.33406 0.33911 0.34051 0.35034 0.35463 0.35872 0.36511 0.36556 0.37006 0.37199 0.37701 0.38031 0.39012 0.39155 0.39910 0.40366 0.40485 0.41341 0.41533 0.41710 0.42064 0.42859 0.43830 0.44014 0.44855 0.45031 0.45807 0.46866 0.48140 0.49269 0.49855 0.50141 0.50429 0.51422 0.52121 0.53081 0.53483 0.55325 0.56015 0.57514 0.58033 0.59815 0.60967 0.61175 0.61606 0.62885 0.63597 0.64964 0.65631 0.66412 0.67491 0.68386 0.72953 0.73623 0.74440 0.74868 0.76052 0.77199 0.78365 0.78897 0.80935 0.82211 0.84350 0.84647 0.86185 0.86777 0.87472 0.88533 0.89199 0.90172 0.90519 0.91260 0.91639 0.93798 0.94604 0.94901 0.96339 0.96790 0.98285 0.99875 1.02257 1.03346 1.04215 1.05666 1.06172 1.06701 1.08241 1.08630 1.08913 1.10807 1.11815 1.12175 1.13113 1.13545 1.15352 1.15391 1.15813 1.16474 1.18503 1.19065 1.21374 1.22484 1.23842 1.25289 1.27384 1.28712 1.29728 1.31401 1.36843 1.38242 1.41503 1.43300 1.44850 1.47462 1.49436 1.50772 1.55369 1.67657 1.74539 22.31198 22.32931 22.39155 22.47137 22.49632 22.53017 22.55255 22.55319 22.56149 22.56305 22.59180 22.59632 22.63468 22.64084 22.65989 22.67899 22.68945 22.70574 22.77643 31.46419 31.48731 31.49749 31.53803 31.55585 41.54865 41.56888 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 O O N N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.287065 -0.268522 -0.102944 -0.141092 -0.148566 -0.226040 -0.093511 -0.080942 -0.353457 -0.411142 -0.565888 0.143128 -0.712853 -0.647337 0.064835 0.508153 -0.213486 0.192246 0.210101 -0.431012 -0.398786 -0.610633 -0.601738 -0.229888 -0.233856 -0.242912 0.226440 0.211945 0.240433 0.260404 0.230847 0.199314 0.221053 0.221722 0.202694 0.245072 0.221238 0.259417 0.197856 0.268716 0.230455 0.233374 0.247478 0.270271 0.248215 0.266612 0.251569 0.250714 0.224626 0.224327 0.228416 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 O O N N N N N C C C C C C C C C C C C C C C C C C C -0.287065 -0.268522 -0.102944 -0.141092 -0.148566 -0.226040 -0.093511 0.145498 0.098921 0.080109 -0.145521 0.143128 -0.043365 0.031175 0.064835 0.508153 0.055230 0.192246 0.210101 -0.200557 -0.165412 0.155331 0.167156 -0.005261 -0.009528 -0.014496 0.00000 -1.34704229e+00 -3.04032049e-01 -1.01541627e-01 3.41047337e+02 4.78098877e-01 2.36871810e+02 1.93368293e+01 -1.23836216e+01 1.67183131e+02 -13.8287 -3.1567 -2.7271 -0.0008 -0.0005 0.0009 10.0943 16.0294 18.4721 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.7904 15.6800 18.1841 37.0766 45.1264 49.0995 81.3160 85.0156 92.2599 96.6092 103.1553 112.4583 135.4633 158.5662 170.6631 183.9693 200.5839 215.5713 220.0847 239.4739 258.2668 286.0840 289.7797 293.2390 320.5251 346.5909 352.9166 374.6870 393.1349 398.6620 404.4646 417.3117 432.1164 441.3740 480.1860 508.8594 525.8767 540.7812 591.1687 613.1775 618.0938 641.5828 668.4017 704.1787 706.0599 730.4869 744.0374 753.1898 775.0432 776.5293 795.1995 808.6882 823.7608 854.0813 859.6498 889.4520 909.8993 918.4673 957.8299 974.2808 976.6742 990.0455 994.3999 1008.0765 1026.4134 1030.7738 1034.9355 1046.0146 1049.1492 1057.8696 1091.2779 1108.3390 1117.4664 1129.3998 1130.6040 1132.1648 1165.7579 1171.6786 1177.8501 1186.4446 1193.7580 1215.8840 1217.0553 1220.9070 1228.9698 1251.1060 1265.9640 1291.5050 1297.4901 1306.0875 1313.6957 1317.8049 1331.2240 1343.4839 1359.8540 1363.3042 1371.2016 1379.5919 1382.2973 1410.1698 1422.3618 1426.7571 1440.0815 1441.5948 1456.0126 1464.7742 1468.8866 1472.8409 1473.2167 1474.1171 1475.4817 1477.4117 1478.3597 1478.7581 1483.5275 1490.8931 1503.4698 1569.0622 1592.5822 1611.7996 1613.9654 1643.8648 2887.7714 2929.7705 2975.5277 2976.6366 2986.0006 3008.3302 3012.4693 3023.7642 3036.3272 3040.8234 3043.1478 3069.6859 3082.2024 3086.4628 3097.7103 3104.2557 3112.8814 3113.0516 3115.2386 3131.3103 3138.9984 3140.4709 3142.8338 3161.8562 3239.4091 5.1254 4.1261 4.5526 4.8781 5.2683 3.3733 3.0729 1.3355 2.2968 3.0893 1.4692 2.3824 2.9631 6.2062 1.6611 1.8120 1.0458 2.6543 3.7136 3.5654 4.0024 3.1335 4.1118 3.3486 4.1366 2.9539 2.3883 6.1793 6.8240 3.1404 2.8245 4.2083 6.7692 3.1889 5.8302 3.3695 2.6792 5.5370 4.6994 4.4089 6.3151 5.7915 8.6601 10.7884 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