Gaussian 09 GINC-KIMIK2025 CBGUSER 000192178 EM64L-G09RevD.01 19-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 344.23899999999975 0 1 AuxInfo=1/0/N:20,21,22,12,13,27,25,26,23,24,8,10,16,15,17,19,11,18,9,14,6,4,5,7,2,3,1/E:(1,2)(4,5)(7,8)(9,10)(25,26)/CRV:6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,25.1,26.1/rA:51OO1O1NNN2NCC3CC3CCC3C3C3C3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;;s2s3;s4;s5;s1s8;s6s9;s4;s4;s5s6;s9;s11;s16;s7s15s17;s14;s12;s13;s17;s19;s19;s23;s24;s25s26;s8;s8;s10;s10;s12;s12;s13;s13;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30698.inp" -scrdir="/scratch/" chk=000192178.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000192178 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 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 4 4 4 5 5 6 6 7 8 8 8 9 9 10 10 11 12 12 12 13 13 13 14 15 15 16 16 17 17 19 19 20 20 20 21 21 21 22 22 22 23 23 24 24 25 25 26 26 27 5 10 7 7 8 12 13 9 14 11 14 18 10 28 29 11 15 30 31 16 20 32 33 21 34 35 19 18 36 17 37 18 22 23 24 38 39 40 41 42 43 44 45 46 25 47 26 48 27 49 27 50 51 1.3668 1.4851 1.2251 1.2203 1.4947 1.5015 1.4997 1.4173 1.4267 1.4065 1.3547 1.4727 1.5353 1.1105 1.113 1.4466 1.3883 1.1012 1.1005 1.4005 1.5289 1.1132 1.1116 1.5283 1.1146 1.1113 1.464 1.4028 1.0961 1.395 1.091 1.432 1.4874 1.4055 1.4074 1.0962 1.0991 1.0949 1.0958 1.0987 1.0955 1.0972 1.1044 1.1056 1.3961 1.0934 1.3962 1.0939 1.3991 1.0892 1.3988 1.0896 1.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 8 8 12 1 1 9 11 2 2 3 4 4 4 10 10 28 5 5 11 1 1 1 8 8 30 6 6 9 4 4 4 20 20 32 4 4 4 21 21 34 5 5 6 9 9 18 11 11 17 16 16 18 7 7 15 14 14 23 12 12 12 38 38 39 13 13 13 41 41 42 17 17 17 44 44 45 19 19 25 19 19 26 23 23 27 24 24 27 25 25 26 1 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 13 13 9 14 14 14 3 18 18 10 28 29 28 29 29 11 15 15 8 30 31 30 31 31 9 16 16 20 32 33 32 33 33 21 34 35 34 35 35 6 19 19 18 36 36 17 37 37 18 22 22 15 17 17 23 24 24 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 25 47 47 26 48 48 27 49 49 27 50 50 26 51 51 113.2965 111.2374 112.2018 112.0142 123.6597 126.1993 107.9377 107.3384 123.5543 116.9797 119.466 105.6117 114.0917 111.9081 110.2861 109.3584 105.5911 104.5525 133.5953 121.7457 101.2925 110.2789 108.4923 112.4867 113.5687 110.3015 109.74 130.53 119.728 109.8289 108.32 112.7381 108.9441 110.1769 106.7072 110.1977 107.6933 112.8035 109.0537 110.3352 106.5996 110.0507 124.3712 125.4962 117.2463 121.6201 121.1336 119.323 119.2722 121.4047 119.7585 119.0002 121.2413 116.004 121.8075 122.1884 121.2902 118.8274 119.8788 112.1119 110.9499 111.0411 106.7939 107.8511 107.8843 112.4507 111.0221 110.9866 106.9737 107.5266 107.6479 113.3765 111.778 111.3941 107.4552 107.4501 104.9139 119.8432 120.0412 120.1152 119.8281 119.7758 120.3947 120.2141 119.811 119.974 120.186 119.7666 120.0469 120.0476 119.9801 119.9719 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 5 5 5 12 12 12 13 13 13 8 8 8 13 13 13 8 8 8 12 12 12 1 1 14 14 1 1 9 9 14 14 11 11 2 2 3 3 4 4 4 28 28 28 29 29 29 5 5 15 15 5 5 11 11 6 6 9 9 4 4 4 32 32 32 33 33 33 4 4 4 34 34 34 35 35 35 5 5 6 6 9 9 36 36 11 11 37 37 16 16 22 22 16 16 16 18 18 18 14 14 24 24 14 14 23 23 19 19 47 47 19 19 48 48 23 23 49 49 24 24 50 50 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 5 5 10 10 10 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 9 9 9 9 14 14 14 14 11 11 14 14 18 18 18 18 10 10 10 10 10 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 19 19 19 19 18 18 18 18 17 17 17 17 18 18 18 18 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 9 14 8 30 31 10 28 29 10 28 29 20 32 33 20 32 33 21 34 35 21 34 35 11 15 11 15 6 19 6 19 9 16 5 19 15 17 15 17 1 30 31 1 30 31 1 30 31 6 16 6 16 18 36 18 36 17 37 17 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 23 24 23 24 7 17 7 17 18 22 18 22 7 15 7 15 44 45 46 44 45 46 25 47 25 47 26 48 26 48 27 49 27 49 27 50 27 50 26 51 26 51 25 51 25 51 78.7836 -82.2806 -169.0858 -49.7733 71.1307 100.9057 -20.3784 -140.1906 -132.7269 105.989 -13.8232 -159.6257 -40.7489 77.0981 73.9037 -167.2196 -49.3726 70.6857 -170.4672 -53.1179 -163.3684 -44.5213 72.8281 -169.6775 14.1688 -5.6542 178.192 169.9364 -13.2042 6.4296 -176.711 0.6373 -179.8919 -4.301 178.883 -6.1903 173.911 173.8553 -6.0434 -178.7615 63.5171 -62.6586 -55.0406 -172.762 61.0622 60.6546 -57.0669 176.7574 3.1967 -176.3401 179.9217 0.3849 176.1638 -3.7729 0.5427 -179.3941 179.7005 -0.3986 -0.8731 179.0278 -68.9989 50.3088 170.2829 172.509 -68.1833 51.7907 55.7688 175.0765 -64.9494 -69.0705 50.744 170.4321 172.917 -67.2685 52.4196 56.1522 175.9668 -64.3452 -17.2964 163.388 159.0793 -20.2362 179.1011 -1.0006 -0.9618 178.9365 0.4349 -179.5422 -179.4639 0.5591 -179.5782 0.5294 0.3983 -179.4941 1.3939 123.0348 -119.9527 -178.5828 -56.9419 60.0706 -179.7983 -0.0486 -0.4899 179.2598 179.881 0.3089 0.5556 -179.0165 0.135 179.7944 -179.6146 0.0448 -0.2664 179.9857 179.303 -0.4449 0.1556 179.9262 -179.5032 0.2674 -0.0893 -179.8599 179.6579 -0.1127 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 279 306 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= 22155 NPrTT= 113214 LenC2= 18114 LenP2D= 54553. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 2.66D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 279 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00147 0.00295 0.00339 0.00374 0.00398 0.00509 0.00624 0.00729 0.00922 0.01044 0.01306 0.01483 0.01546 0.01576 0.01664 0.01688 0.01774 0.01810 0.01816 0.01889 0.02026 0.02066 0.02073 0.02101 0.02104 0.02113 0.02118 0.02121 0.02124 0.02136 0.02151 0.02585 0.03762 0.03994 0.04120 0.04381 0.05384 0.05400 0.05422 0.05476 0.05540 0.05557 0.05598 0.05601 0.05623 0.07272 0.07357 0.08659 0.09271 0.09365 0.09549 0.10909 0.12461 0.12869 0.12906 0.13639 0.15322 0.15741 0.15850 0.15976 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16004 0.16007 0.16012 0.16023 0.16032 0.16145 0.18605 0.19365 0.21096 0.21609 0.21931 0.22001 0.22012 0.22339 0.23132 0.23492 0.23561 0.24289 0.24729 0.24960 0.25000 0.25000 0.25014 0.25250 0.25262 0.26487 0.28615 0.28992 0.29600 0.29669 0.32109 0.32177 0.32278 0.32301 0.32368 0.32443 0.32540 0.32945 0.33071 0.33205 0.33443 0.33589 0.33645 0.33789 0.33811 0.33847 0.33997 0.34042 0.34125 0.34131 0.34214 0.34266 0.34348 0.34371 0.34599 0.34709 0.34853 0.34882 0.34950 0.35440 0.35650 0.37581 0.38308 0.40552 0.41197 0.41556 0.41988 0.43382 0.44495 0.45115 0.45317 0.45753 0.45887 0.46509 0.46686 0.47223 0.48205 0.51350 0.62705 0.73753 0.94219 RFO step: Lambda=-4.88138363D-08. 1 2 0.00155111 0.00000063 0.00000032 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 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 2.69327 2.86405 2.45157 2.44398 2.79983 2.81200 2.80988 2.64711 2.66751 2.65098 2.57179 2.79970 2.89921 2.10508 2.08645 2.71207 2.63497 2.08595 2.08944 2.66900 2.91082 2.09155 2.11502 2.91045 2.08758 2.11461 2.77411 2.67763 2.06278 2.67149 2.06736 2.73173 2.86907 2.69061 2.69150 2.08768 2.08591 2.08973 2.08914 2.08586 2.08948 2.08472 2.08527 2.08487 2.66612 2.06656 2.66006 2.06779 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2.64707 2.66752 2.65102 2.57174 2.79950 2.89921 2.10508 2.08645 2.71212 2.63498 2.08594 2.08942 2.66892 2.91081 2.09157 2.11501 2.91044 2.08759 2.11461 2.77410 2.67768 2.06276 2.67150 2.06735 2.73171 2.86903 2.69058 2.69147 2.08766 2.08590 2.08972 2.08909 2.08584 2.08948 2.08470 2.08527 2.08486 2.66612 2.06657 2.66005 2.06779 2.67237 2.07026 2.67616 2.06987 2.07031 1.92820 1.97545 1.99061 1.99499 2.14762 2.23384 1.90019 1.85240 2.13906 2.05983 2.08429 1.89534 1.96328 1.92359 1.91668 1.90052 1.86360 1.81805 2.32190 2.14321 1.85072 1.90511 1.89491 1.93726 1.95277 1.92088 1.93144 2.27162 2.08012 1.97449 1.87804 1.94098 1.89299 1.91617 1.85634 1.96907 1.87626 1.94414 1.89464 1.91670 1.85859 1.92269 2.19695 2.16351 2.03137 2.16070 2.09107 2.10670 2.08445 2.09204 2.05005 2.05792 2.17519 2.00089 2.12738 2.15491 2.14982 2.05190 2.08123 1.95468 1.92342 1.92510 1.88398 1.87677 1.89820 1.95568 1.92327 1.92696 1.88499 1.87384 1.89727 1.91304 1.95458 1.95065 1.89927 1.90017 1.84400 2.09433 2.09129 2.09727 2.10037 2.06507 2.11773 2.10318 2.08626 2.09370 2.09870 2.08967 2.09481 2.08847 2.09729 2.09740 1.54614 -1.52906 -3.02646 -0.93836 1.15571 1.61245 -0.51272 -2.59024 -2.35015 1.80786 -0.26966 -2.66744 -0.57677 1.44976 1.29728 -2.89524 -0.86871 1.26121 -2.93372 -0.90381 -2.71071 -0.62245 1.40745 -3.09017 0.05928 -0.00387 -3.13760 3.08649 -0.06417 0.00370 3.13622 -0.00071 3.13812 -0.00179 -3.13452 -0.09553 3.04633 3.04327 -0.09806 -3.07464 1.14161 -1.01163 -0.92125 -2.98818 1.14176 1.11363 -0.95329 -3.10654 0.00286 -3.13631 3.13762 -0.00155 3.13505 0.00233 0.00252 -3.13020 -3.13812 0.00345 0.00051 -3.14111 -1.08745 1.01007 3.10619 3.11365 -1.07201 1.02411 1.09204 -3.09363 -0.99751 -1.07636 1.02299 3.11906 3.12921 -1.05462 1.04144 1.10369 -3.08015 -0.98408 -0.24677 2.91834 2.88456 -0.23351 3.13924 -0.00262 -0.01085 3.13047 -0.00058 -3.13542 3.14104 0.00619 -3.14018 0.00170 -0.00584 3.13605 0.04214 2.15182 -2.06612 -3.09218 -0.98249 1.08275 -3.12855 -0.01345 -0.01085 3.10425 3.13257 -0.00469 0.01353 -3.12372 0.00003 3.13164 -3.11497 0.01663 -0.00537 3.13851 3.13176 -0.00755 0.00824 -3.14058 -3.12333 0.01104 -0.00556 -3.13993 3.13374 -0.00062 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000010 0.006156 0.001551 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.737913e-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 1 2 3 4 4 4 5 5 6 6 7 8 8 8 9 9 10 10 11 12 12 12 13 13 13 14 15 15 16 16 17 17 19 19 20 20 20 21 21 21 22 22 22 23 23 24 24 25 25 26 26 27 5 10 7 7 8 12 13 9 14 11 14 18 10 28 29 11 15 30 31 16 20 32 33 21 34 35 19 18 36 17 37 18 22 23 24 38 39 40 41 42 43 44 45 46 25 47 26 48 27 49 27 50 51 1.4252 1.5156 1.2973 1.2933 1.4816 1.488 1.4869 1.4008 1.4116 1.4028 1.3609 1.4815 1.5342 1.114 1.1041 1.4352 1.3944 1.1038 1.1057 1.4124 1.5403 1.1068 1.1192 1.5401 1.1047 1.119 1.468 1.4169 1.0916 1.4137 1.094 1.4456 1.5182 1.4238 1.4243 1.1048 1.1038 1.1058 1.1055 1.1038 1.1057 1.1032 1.1035 1.1033 1.4109 1.0936 1.4076 1.0942 1.4142 1.0955 1.4162 1.0953 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 8 8 12 1 1 9 11 2 2 3 4 4 4 10 10 28 5 5 11 1 1 1 8 8 30 6 6 9 4 4 4 20 20 32 4 4 4 21 21 34 5 5 6 9 9 18 11 11 17 16 16 18 7 7 15 14 14 23 12 12 12 38 38 39 13 13 13 41 41 42 17 17 17 44 44 45 19 19 25 19 19 26 23 23 27 24 24 27 25 25 26 1 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 13 13 9 14 14 14 3 18 18 10 28 29 28 29 29 11 15 15 8 30 31 30 31 31 9 16 16 20 32 33 32 33 33 21 34 35 34 35 35 6 19 19 18 36 36 17 37 37 18 22 22 15 17 17 23 24 24 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 25 47 47 26 48 48 27 49 49 27 50 50 26 51 51 110.4705 113.1878 114.0501 114.3105 123.0515 127.9882 108.8739 106.1347 122.5604 118.0203 119.4191 108.5951 112.4823 110.2115 109.8185 108.8952 106.78 104.1653 133.0325 122.8007 106.0394 109.1557 108.5715 110.9969 111.8854 110.0554 110.6659 130.1568 119.1771 113.1303 107.5998 111.2104 108.4606 109.7896 106.3622 112.8188 107.4998 111.3897 108.5598 109.819 106.4883 110.1597 125.8813 123.9567 116.3895 123.7982 119.8104 120.7075 119.4313 119.8612 117.4584 117.9109 124.6295 114.6406 121.8928 123.4667 123.1795 117.5632 119.2438 111.9943 110.2042 110.2984 107.9437 107.5312 108.761 112.0465 110.1985 110.4089 107.9982 107.3639 108.7091 109.6064 111.9897 111.7645 108.8216 108.8715 105.6543 119.9971 119.8211 120.1643 120.3434 118.3179 121.3381 120.5035 119.5339 119.9601 120.2473 119.729 120.0236 119.6596 120.1669 120.1721 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 5 5 5 12 12 12 13 13 13 8 8 8 13 13 13 8 8 8 12 12 12 1 1 14 14 1 1 9 9 14 14 11 11 2 2 3 3 4 4 4 28 28 28 29 29 29 5 5 15 15 5 5 11 11 6 6 9 9 4 4 4 32 32 32 33 33 33 4 4 4 34 34 34 35 35 35 5 5 6 6 9 9 36 36 11 11 37 37 16 16 22 22 16 16 16 18 18 18 14 14 24 24 14 14 23 23 19 19 47 47 19 19 48 48 23 23 49 49 24 24 50 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 5 5 10 10 10 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 13 13 9 9 9 9 14 14 14 14 11 11 14 14 18 18 18 18 10 10 10 10 10 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 19 19 19 19 18 18 18 18 17 17 17 17 18 18 18 18 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 9 14 8 30 31 10 28 29 10 28 29 20 32 33 20 32 33 21 34 35 21 34 35 11 15 11 15 6 19 6 19 9 16 5 19 15 17 15 17 1 30 31 1 30 31 1 30 31 6 16 6 16 18 36 18 36 17 37 17 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 23 24 23 24 7 17 7 17 18 22 18 22 7 15 7 15 44 45 46 44 45 46 25 47 25 47 26 48 26 48 27 49 27 49 27 50 27 50 26 51 26 51 25 51 25 88.5582 -87.6752 -173.3842 -53.7441 66.2348 92.4145 -29.3465 -148.3791 -134.6169 103.6221 -15.4105 -152.799 -33.0143 83.0975 74.3582 -165.8571 -49.7453 72.2841 -168.0635 -51.7614 -155.2827 -35.6302 80.6719 -177.0846 3.3586 -0.2212 -179.7779 176.885 -3.6455 0.221 179.6904 -0.0253 179.814 -0.1173 -179.599 -5.467 174.5496 174.3777 -5.6057 -176.1913 65.381 -57.9874 -52.8167 -171.2444 65.3872 63.7798 -54.6479 -178.0163 0.1544 -179.705 179.7689 -0.0904 179.6351 0.1454 0.1464 -179.3433 -179.7995 0.2001 0.0284 -179.972 -62.2898 57.8885 177.9891 178.42 -61.4017 58.6989 62.5869 -177.2347 -57.1341 -61.6382 58.6398 178.7431 179.323 -60.399 59.7043 63.2673 -176.4547 -56.3514 -14.1272 167.2231 165.2723 -13.3773 179.8666 -0.1503 -0.6221 179.361 -0.0305 -179.6469 179.9699 0.3536 -179.923 0.0951 -0.335 179.6831 2.4192 123.2959 -118.3731 -177.1671 -56.2903 62.0406 -179.2534 -0.7767 -0.6254 177.8513 179.4846 -0.2705 0.7799 -178.9752 0.0022 179.4301 -178.4693 0.9587 -0.3093 179.8224 179.4384 -0.43 0.4743 -179.9405 -178.9512 0.634 -0.3203 -179.9054 179.5476 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 344.23899999999975 AuxInfo=1/0/N:20,21,22,12,13,27,25,26,23,24,8,10,16,15,17,19,11,18,9,14,6,4,5,7,2,3,1/E:(1,2)(4,5)(7,8)(9,10)(25,26)/CRV:6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,25.1,26.1/rA:51OO1O1NNN2NCC3CC3CCC3C3C3C3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;;s2s3;s4;s5;s1s8;s6s9;s4;s4;s5s6;s9;s11;s16;s7s15s17;s14;s12;s13;s17;s19;s19;s23;s24;s25s26;s8;s8;s10;s10;s12;s12;s13;s13;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1928290 0.1283609 0.0818496 -14.00440 -14.00075 -9.99067 -9.96347 -9.96321 -9.96312 -9.95135 -9.93861 -9.93666 -9.93633 -9.93470 -9.92822 -9.92556 -9.91866 -9.91853 -9.91787 -9.91736 -9.91693 -9.91636 -9.88791 -9.88569 -9.88424 -1.16298 -1.05709 -0.99016 -0.92504 -0.84547 -0.81610 -0.80091 -0.79467 -0.74087 -0.72598 -0.70803 -0.69791 -0.69532 -0.69348 -0.65508 -0.64637 -0.63193 -0.58802 -0.57594 -0.57112 -0.56615 -0.55700 -0.54318 -0.53511 -0.51895 -0.50619 -0.49433 -0.49188 -0.46907 -0.46015 -0.45790 -0.44591 -0.44314 -0.43134 -0.42650 -0.42484 -0.41599 -0.41411 -0.40944 -0.40318 -0.39432 -0.39198 -0.38825 -0.38125 -0.37503 -0.37152 -0.35578 -0.34891 -0.34502 -0.34322 -0.33502 -0.33280 -0.32966 -0.32381 -0.31923 -0.31698 -0.31623 -0.31147 -0.30164 -0.29284 -0.27827 -0.27087 -0.26645 -0.25922 -0.25113 -0.24323 -0.22937 -0.22684 -0.21657 -0.21500 -0.17675 -0.11592 -0.08067 -0.04905 -0.04242 -0.02609 0.00136 0.02460 0.05916 0.06710 0.07434 0.08093 0.08705 0.08980 0.09437 0.09701 0.09764 0.10126 0.10631 0.11028 0.11563 0.11996 0.12294 0.12837 0.13106 0.13349 0.13872 0.14347 0.15148 0.15238 0.15402 0.16013 0.16447 0.16673 0.17284 0.17478 0.17871 0.18061 0.18254 0.18533 0.18853 0.19206 0.19805 0.19912 0.20530 0.20973 0.21164 0.21709 0.22063 0.22845 0.23994 0.24343 0.24986 0.25222 0.25936 0.26231 0.26386 0.26636 0.27342 0.27608 0.28144 0.28402 0.29579 0.29723 0.30076 0.30492 0.30692 0.31562 0.31749 0.32446 0.32988 0.33330 0.33613 0.34076 0.34741 0.35034 0.35543 0.36272 0.36365 0.37008 0.37317 0.37928 0.38073 0.38189 0.38929 0.39403 0.39567 0.40002 0.40494 0.40990 0.41746 0.42347 0.42553 0.42817 0.43412 0.44177 0.44640 0.45311 0.46150 0.46892 0.47420 0.48291 0.49253 0.49769 0.50085 0.50525 0.50761 0.51818 0.53253 0.54383 0.55651 0.56126 0.57627 0.58440 0.59196 0.61433 0.61754 0.62184 0.63412 0.64003 0.64943 0.65677 0.66113 0.67017 0.67848 0.69024 0.69678 0.71243 0.71644 0.73254 0.74010 0.75653 0.76496 0.79107 0.80288 0.82237 0.85634 0.86336 0.87507 0.87883 0.89368 0.90027 0.90567 0.90988 0.92501 0.92522 0.92832 0.94136 0.94350 0.96021 0.96788 0.98021 0.98993 1.00223 1.01286 1.02103 1.03645 1.04045 1.04620 1.04978 1.07378 1.08043 1.08762 1.09213 1.09985 1.10375 1.10557 1.11199 1.11867 1.12908 1.13597 1.14724 1.16469 1.16858 1.19593 1.20473 1.21043 1.22741 1.28769 1.29499 1.31194 1.33018 1.34526 1.35572 1.38119 1.38874 1.40696 1.48111 1.49850 1.50517 1.55341 1.63069 1.73657 1.82901 22.26716 22.37426 22.48681 22.49699 22.51746 22.53802 22.54826 22.55350 22.58817 22.59889 22.61694 22.63885 22.64028 22.64594 22.66899 22.68016 22.68426 22.71500 22.78339 22.78454 31.34736 31.47919 31.52312 31.57704 41.48833 41.50737 41.61076 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 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-0.00053 0.00247 0.00001 -0.00029 -0.00242 0.00028 0.00193 0.00093 0.00306 0.00225 0.00041 0.00104 -0.00140 -0.00135 -0.00621 0.00352 -0.00661 0.00707 -0.00028 0.00303 -0.00364 -0.00563 0.00571 -0.01151 -0.00029 0.02313 -0.05174 -0.02959 0.02110 0.02752 -0.01167 -0.03879 0.02315 0.03736 0.00721 0.03026 0.00332 -0.01163 0.10117 0.01483 0.00760 0.00356 -0.02370 -0.00351 0.00463 -0.00689 -0.01240 0.04388 -0.05016 0.01303 -0.02496 -0.15652 -0.03116 -0.02562 0.00505 0.00557 0.00556 -0.00359 -0.00278 0.03620 -0.00380 -0.00035 -0.00186 -0.00277 0.00000 -0.00086 -0.00750 -0.00101 0.00090 0.00090 -0.01028 0.00099 -0.00095 -0.01386 0.00215 -0.02445 -0.06216 -0.01898 0.28405 0.21949 0.21824 0.06336 0.51924 0.32148 0.05912 -0.07886 -0.16843 -0.15471 0.22052 -0.36211 -0.40672 -0.16759 0.20159 0.03409 0.22970 0.22396 -0.07781 0.06034 -0.07845 0.06206 0.10399 0.08574 0.00352 -0.04743 0.04285 -0.00084 0.00363 0.15963 -0.09055 0.12345 0.04413 -0.17444 -1.00882 -0.25604 0.07914 -0.01906 -0.01500 -0.08505 -0.11964 -0.17985 -0.47246 -0.36388 0.37746 0.08880 0.02309 0.03340 -0.10514 0.50970 -0.29204 0.03744 0.18508 -0.01055 -0.18245 -0.22617 0.08107 -0.12257 -0.05206 0.04077 -0.09751 0.01305 -0.08407 -0.49446 0.41148 -1.61870 -0.04176 -2.11944 0.51864 0.40793 -0.24329 -0.91075 0.68528 -0.62189 -0.03873 0.39345 0.38891 0.54927 -0.15355 -0.19416 -0.14853 0.08112 -0.07998 0.09008 0.25200 -0.13014 -0.09239 -0.35710 -0.10965 -0.36256 -0.08338 0.12692 -0.16578 0.42640 -0.25592 -0.17886 0.01510 -0.25988 0.59463 -0.17537 1.09136 1.30840 1.02829 1.09307 0.30518 0.21440 -2.30829 0.39325 0.87123 0.34495 -0.61566 -1.06708 0.88495 -0.08571 -0.29606 -0.91600 -0.16386 -0.27937 0.33616 0.13206 0.14442 -0.07609 -0.18822 0.14365 0.17815 0.03104 0.12793 0.15195 0.08068 -0.06760 0.47055 -0.33798 -0.17780 -0.18121 0.30319 -0.37518 0.24175 0.54621 0.53153 -0.37172 -0.62756 -0.36028 -0.04646 -0.09786 0.00665 -0.06861 -0.03404 -0.00268 -0.04285 0.02488 -0.01786 -0.11584 -0.37542 -0.06090 0.19790 -0.76737 0.27597 0.95441 -0.81574 -0.34932 2.51664 -0.17391 0.50096 -0.74873 -0.83216 0.82779 0.15832 0.57716 2.84280 0.27363 -0.00179 0.26366 -0.31920 -0.90704 0.36453 0.45839 0.32374 0.50352 -1.78165 -0.50589 0.36888 -0.06214 0.00815 -0.05787 -0.04871 0.05314 -0.00140 0.10590 -0.00658 -0.03878 -0.00193 0.00283 0.00558 -0.07453 0.01198 -0.00173 0.00224 0.00533 0.00759 0.04204 0.06913 0.03255 -0.01548 0.00715 -0.00163 0.00489 -0.00197 -0.00465 -0.00072 0.00424 0.00254 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 6.3506 -1.0165 1.0883 6.5229 -155.2523 -162.4237 -159.9445 12.7968 -9.0392 -1.1029 3.9546 -3.2169 -0.7377 12.7968 -9.0392 -1.1029 54.3770 -43.5520 -9.5471 79.8308 -110.3149 25.8394 -24.1390 -23.6158 30.0464 -29.7679 -9824.2095 -6538.9662 -809.4020 481.5262 -415.9510 211.5852 260.5583 -198.3251 356.2199 -2702.0921 -1748.8344 -1216.8689 175.1166 -85.1272 46.3835 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 344.23899999999975 AuxInfo=1/0/N:20,21,22,12,13,27,25,26,23,24,8,10,16,15,17,19,11,18,9,14,6,4,5,7,2,3,1/E:(1,2)(4,5)(7,8)(9,10)(25,26)/CRV:6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,25.1,26.1/rA:51OO1O1NNN2NCC3CC3CCC3C3C3C3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;;s2s3;s4;s5;s1s8;s6s9;s4;s4;s5s6;s9;s11;s16;s7s15s17;s14;s12;s13;s17;s19;s19;s23;s24;s25s26;s8;s8;s10;s10;s12;s12;s13;s13;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1877950 0.1242843 0.0794733 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= 303 303 303 303 303 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 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= 22155 NPrTT= 113214 LenC2= 17963 LenP2D= 53963. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 2.88D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 301 301 301 301 301 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1218.86048761638 -1218.43920854927 0.421279067109 -1217.36307630288 1.076132246395 -1219.15113415331 -1.788057850433 -1219.37689524679 -0.225761093483 -1219.35261376005 0.024281486748 -1219.37764482694 -0.025031066898 -1219.46208692707 -0.084442100125 -1219.46266295688 -0.000576029806 -1219.46303587393 -0.000372917055 -1219.46305844671 -0.000022572776 -1219.46306250574 -0.000004059031 -1219.46306567211 -0.000003166371 -1219.46304370228 0.000021969833 -1219.46305616680 -0.000012464521 -1219.46304517273 0.000010994068 -1219.46305697915 -0.000011806420 -1219.46305789432 -0.000000915171 -1219.46305791763 -0.000000023307 -1219.46305791846 -0.000000000836 -1219.46305791860 -0.000000000136 -1219.46305791849 0.000000000104 -1219.46305792 22 1.214744681592e+03 -7.665216814238e+03 2.819152669255e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325840 IEndB= 325840 NGot= 939524096 MDV= 939316339 LenX= 939316339 LenY= 939214774 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.49852250e+00 -3.99921641e-01 4.28181424e-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 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.012515196 0.009832196 -0.022980369 0.051715651 0.068848931 -0.041779740 -0.095512205 0.004988026 0.013811638 0.012547071 0.001847179 -0.016910278 -0.029816705 -0.018353780 0.026670191 -0.000144045 -0.003736975 0.006410890 0.039784911 -0.054280100 0.018855431 -0.004392361 0.005474468 0.010463854 0.000067345 -0.017174554 0.001468541 0.004864853 0.003819886 -0.009885269 0.021777625 0.002321944 -0.007559111 -0.007754873 -0.003483088 0.007619127 0.001702872 -0.000673266 0.012019825 -0.012260686 0.004050010 -0.007222257 0.014019743 0.008958999 -0.008502936 0.005965040 -0.008104216 0.003046645 -0.007136051 0.006632627 -0.002065634 0.006289613 -0.012520602 0.005205052 -0.013582442 0.007870403 -0.000108823 0.002112616 -0.000032309 0.003911323 -0.002627234 0.003328694 0.001818825 -0.021799009 0.001675209 0.003741194 0.002940601 0.008298384 -0.010197047 -0.007297748 -0.004735268 0.008497955 0.006643655 0.001747995 -0.006257714 -0.001518320 -0.006331173 0.007590623 0.011320544 -0.005731339 0.000120662 0.002258402 0.000051679 0.002246668 0.002046903 -0.001394533 0.005773379 -0.000578423 0.002446781 -0.000143698 0.003713340 0.000821759 0.002776230 -0.001884790 0.003873714 -0.000661727 0.000564482 0.000973488 -0.003938507 -0.004207929 -0.003945952 -0.003259686 0.001627226 -0.001370206 -0.003692155 -0.003347594 -0.000541894 0.000823213 -0.002151199 -0.000215952 0.000994365 0.001989421 0.005146385 -0.000942378 -0.003157253 -0.002679727 0.001029948 0.007059887 -0.001589794 0.001078356 -0.003458813 -0.002296939 -0.004876460 0.001402636 -0.000851995 0.004180569 -0.000577620 0.006281421 -0.002494061 0.003813237 -0.005412483 0.002330821 -0.000973348 -0.000459650 -0.000057726 -0.000155227 -0.000068159 0.001764288 -0.000082216 -0.000878299 -0.000026716 -0.001382422 0.001560150 -0.000827778 0.002983760 0.000660993 -0.002955079 0.000456052 -0.002581372 0.002795645 0.003615830 -0.002067697 0.000299894 0.095512205 0.014230018 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1219.48846981395 -1219.48849016270 -0.000020348752 -1219.48848993492 0.000000227780 -1219.48849012246 -0.000000187536 -1219.48849024187 -0.000000119413 -1219.48849025487 -0.000000013000 -1219.48849025691 -0.000000002039 -1219.48849025705 -0.000000000146 -1219.48849025710 -0.000000000046 -1219.48849026 9 1.213649086392e+03 -7.603728106890e+03 2.789108876966e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325840 IEndB= 325840 NGot= 939524096 MDV= 939316339 LenX= 939316339 LenY= 939214774 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 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 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 V V V V V -18.842746 -18.788178 -18.785944 -14.200468 -14.116012 -14.009003 -14.001266 -9.996333 -9.972070 -9.967440 -9.966910 -9.954609 -9.945379 -9.941802 -9.940657 -9.937901 -9.931668 -9.928634 -9.924096 -9.923378 -9.922877 -9.922732 -9.921202 -9.919903 -9.893967 -9.891371 -9.889023 -1.096543 -1.033887 -0.939315 -0.931639 -0.849505 -0.812433 -0.799971 -0.793968 -0.738536 -0.722094 -0.706685 -0.697768 -0.696080 -0.690939 -0.652688 -0.646618 -0.632370 -0.587744 -0.577321 -0.571941 -0.569751 -0.558747 -0.544501 -0.533263 -0.519116 -0.506018 -0.489053 -0.466291 -0.460309 -0.456832 -0.455893 -0.444901 -0.443119 -0.430670 -0.429142 -0.420648 -0.416027 -0.414235 -0.408588 -0.403761 -0.394010 -0.391764 -0.387614 -0.380912 -0.372344 -0.370928 -0.356074 -0.349817 -0.346458 -0.344521 -0.338232 -0.335071 -0.330812 -0.326902 -0.321147 -0.319654 -0.316487 -0.312292 -0.306913 -0.298626 -0.282735 -0.272073 -0.261596 -0.255766 -0.246500 -0.242894 -0.234470 -0.224336 -0.218840 -0.216332 -0.173673 -0.128493 -0.087287 -0.052962 -0.045654 -0.029635 -0.019898 0.008646 0.049686 0.059552 0.063353 0.076094 0.079626 0.086881 0.089674 0.094070 0.095250 0.100480 0.105179 0.108946 0.112259 0.116166 0.116909 0.124144 0.126520 0.127492 0.134519 0.141034 0.144505 0.148795 0.151424 0.152983 0.158439 0.163373 0.165138 0.168398 0.172724 0.177089 0.178599 0.180068 0.181726 0.182391 0.189714 0.192906 0.197533 0.204095 0.205567 0.208062 0.215568 0.217180 0.236277 0.238975 0.240368 0.246857 0.249746 0.259667 0.260181 0.262968 0.266485 0.271039 0.273323 0.277486 0.287614 0.291915 0.294184 0.296031 0.301418 0.307578 0.311036 0.319345 0.322544 0.325569 0.329759 0.334599 0.338146 0.346402 0.351663 0.354113 0.357512 0.363340 0.368880 0.373680 0.377548 0.381044 0.385390 0.388638 0.390780 0.393848 0.400633 0.402475 0.407251 0.415703 0.420285 0.424172 0.427256 0.431754 0.439999 0.445427 0.449227 0.462675 0.468659 0.475942 0.486851 0.488064 0.493393 0.498248 0.502871 0.509154 0.517608 0.536754 0.549949 0.557856 0.565324 0.570330 0.582732 0.601332 0.604021 0.610922 0.625837 0.637842 0.642808 0.650383 0.655747 0.661805 0.673865 0.685749 0.695092 0.702620 0.711075 0.724769 0.737047 0.750647 0.760597 0.790024 0.809329 0.822286 0.845820 0.858299 0.871135 0.881459 0.891669 0.893964 0.900116 0.908296 0.918937 0.924155 0.925709 0.932396 0.944482 0.956075 0.963274 0.973377 0.987359 0.996889 1.004888 1.017914 1.031233 1.036091 1.040874 1.049398 1.059794 1.073913 1.082139 1.086560 1.090691 1.100145 1.101428 1.106341 1.109711 1.116507 1.129532 1.133386 1.155486 1.166685 1.190416 1.195650 1.206524 1.216924 1.278361 1.294078 1.309943 1.319197 1.350384 1.357139 1.375455 1.393030 1.401526 1.477348 1.493931 1.496389 1.553721 1.599554 1.722696 1.774532 22.262153 22.376385 22.479847 22.491421 22.513713 22.534673 22.542445 22.546401 22.590506 22.591333 22.609789 22.629129 22.632138 22.636176 22.658866 22.670936 22.676421 22.700305 22.764092 22.769661 31.354665 31.477146 31.520521 31.574458 41.466948 41.490570 41.571625 29.117655 29.116620 29.116858 22.047057 22.045053 22.046023 22.049901 15.954201 15.954778 15.951753 15.957635 15.952322 15.956401 15.953752 15.957575 15.953082 15.959381 15.959372 15.955985 15.954075 15.953605 15.955707 15.955449 15.954300 15.955592 15.957072 15.957044 2.487962 2.337521 2.814870 1.961553 1.722241 1.646615 2.108747 1.577678 1.775776 1.655503 1.654062 1.632471 1.423621 1.615038 1.606259 1.762274 1.698055 1.615162 1.677893 1.533732 1.389254 1.532116 1.625951 1.764358 1.499289 1.631740 1.869760 1.497430 1.503258 1.310776 1.681243 1.330561 1.446019 1.654194 1.395989 1.899891 1.475788 1.241579 1.323554 1.220698 1.349429 1.131884 1.202600 1.221152 1.370056 1.134613 1.394829 1.165197 1.142313 1.240069 1.287761 1.466553 1.245294 1.434083 1.179669 1.258606 1.328164 1.246600 1.297350 1.210195 1.567385 2.150950 1.369955 2.342483 2.346360 1.148797 2.038117 2.550860 1.553720 1.477502 1.723271 2.359524 1.753105 1.382388 1.580744 2.168017 2.746113 1.915979 2.065872 2.015273 1.919459 1.079797 1.411820 1.196222 1.575039 1.541288 1.739981 1.227852 1.323904 1.583162 1.584706 1.279970 1.483865 1.364380 1.477614 1.216607 1.494863 1.490992 1.762162 1.324950 1.431724 1.258666 1.175467 1.261871 1.250517 1.392389 1.202131 1.382659 1.122894 1.501045 1.135469 1.391526 1.759045 1.556696 1.450609 1.269260 1.502821 1.809760 1.296951 1.426583 2.537375 1.419065 1.473431 1.290033 1.365455 1.310542 1.334372 1.412807 1.663142 1.771961 1.404855 1.420654 2.132297 1.479925 1.514088 1.524313 1.481085 1.553865 1.827831 1.495667 1.968720 1.464813 1.701151 1.743340 1.614030 1.820602 1.908103 2.248568 1.569415 1.902072 2.030935 1.733231 1.747830 1.976216 1.974660 1.961711 1.877033 2.052573 1.685027 1.970421 2.484000 2.306766 2.049788 1.808998 2.070556 2.538210 1.949850 1.979238 2.405122 1.838286 2.321652 1.893850 2.159447 2.655881 1.830201 2.210060 1.850155 1.779419 2.221551 1.777085 2.115183 2.074885 2.717961 2.319099 1.924881 2.970882 3.019558 2.288920 2.498592 2.124390 2.341428 2.111539 2.286320 2.729554 2.249561 2.208057 2.342361 2.754810 2.342140 2.257992 2.380753 2.295507 2.247805 2.495263 2.357713 2.393419 2.648108 2.676780 2.651457 2.932413 2.871521 2.805568 2.839292 2.762140 2.805017 2.682645 2.841691 2.919884 2.857083 2.945224 2.823994 2.941534 2.920712 2.842487 2.809738 2.936558 2.784543 2.641922 2.687464 2.699246 2.723460 2.692862 2.721421 2.694706 2.780603 2.655105 2.721384 2.706634 2.778997 2.629414 2.639115 2.826390 2.814814 2.769437 2.777648 2.723564 2.649559 2.877828 2.904844 2.838100 2.941301 2.947162 2.719683 2.782793 3.231136 3.031088 3.100831 3.333421 3.887420 3.765926 4.369502 4.772800 5.210968 5.321371 57.410331 57.410606 57.405268 57.412107 57.405787 57.414931 57.408304 57.409035 57.407854 57.399940 57.385380 57.394127 57.388209 57.382202 57.389305 57.396195 57.395908 57.397421 57.380841 57.384931 80.066568 80.068145 80.072367 80.068244 105.851043 105.842281 105.838121 1.213649086392D+03 PT10527.700S 2017-10-19T09:52:54.000+02:00 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13247 0.85914 0.95500 0.95025 1.11816 1.13058 1.14003 0.28300 0.28099 0.36258 1.13258 0.85896 0.97952 0.90648 1.24326 1.07552 1.03613 0.35633 0.28429 0.32683 1.13258 0.85894 0.98006 0.91231 0.92581 1.32585 1.10540 0.16104 0.41777 0.36538 1.15951 0.83078 0.83688 0.78221 0.95906 0.88909 1.12865 0.14338 0.05426 0.32930 1.15928 0.83082 0.83588 0.72797 0.92016 0.98371 1.12801 0.12765 0.17244 0.32009 1.15978 0.83024 0.88422 0.77990 0.89763 1.06266 0.95277 -0.07100 0.25952 0.28601 1.15949 0.83052 0.89900 0.56693 0.98185 1.01431 0.98836 0.07949 0.18718 0.26096 1.17433 0.81417 0.73219 0.65537 0.90381 0.86567 0.86533 0.14848 0.10863 0.12382 1.17427 0.81392 0.75669 0.31441 0.81649 0.93280 0.86466 -0.04081 -0.11980 0.12604 1.17451 0.81396 0.75932 0.62882 0.90554 0.82120 0.83890 0.16693 0.11493 0.09536 1.17434 0.81387 0.76331 0.41169 0.93038 0.83880 0.82715 -0.06715 0.15010 0.20197 1.17437 0.81423 0.73567 0.61510 0.79529 0.91868 0.90431 0.06558 0.17579 0.13037 1.17436 0.81425 0.73471 0.61551 0.90402 0.79348 0.92377 0.10131 0.07357 0.18891 1.17443 0.81389 0.77745 0.33868 0.93303 0.81689 0.79391 -0.03873 0.07784 0.21063 1.17427 0.81398 0.74410 0.58831 0.90510 0.91568 0.83010 0.17130 0.18403 0.21391 1.17431 0.81397 0.74835 0.57567 0.91122 0.90648 0.82681 0.20833 0.14434 0.22918 1.17437 0.81392 0.76033 0.35405 0.92177 0.87597 0.79765 -0.08563 -0.12956 0.07028 1.17431 0.81386 0.75629 0.41638 0.89275 0.82352 0.87858 -0.11135 0.00510 0.13952 1.17429 0.81382 0.75376 0.44796 0.88745 0.86070 0.88790 -0.06742 0.04188 -0.10158 1.17422 0.81433 0.72770 0.66921 0.92499 0.91428 0.88267 0.22075 0.20501 0.15651 1.17422 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13260 0.85903 0.96441 0.95926 1.13342 1.10812 1.09589 0.30708 0.28590 0.36558 1.13275 0.85885 0.98884 0.92929 1.23643 1.03520 1.01904 0.38207 0.30207 0.34028 1.13275 0.85884 0.98932 0.93480 0.87379 1.30732 1.10971 0.18171 0.43542 0.38582 1.15936 0.83099 0.82455 0.74752 0.98384 0.89392 1.13946 0.15657 0.04565 0.32648 1.15930 0.83081 0.83522 0.73578 0.93047 0.98860 1.10366 0.13638 0.18238 0.31796 1.15981 0.83020 0.88668 0.78697 0.89342 1.05654 0.95680 -0.06180 0.25909 0.28608 1.15967 0.83046 0.89283 0.65795 0.95612 0.98434 0.96420 0.08482 0.18623 0.26770 1.17431 0.81421 0.73186 0.64514 0.89771 0.87627 0.86831 0.14648 0.11617 0.12468 1.17426 0.81391 0.75840 0.30628 0.81488 0.93349 0.87278 -0.05712 -0.09418 0.10030 1.17453 0.81397 0.75730 0.63081 0.89892 0.81586 0.84014 0.15689 0.10995 0.10600 1.17433 0.81387 0.76304 0.40775 0.92644 0.84342 0.83076 -0.05855 0.14819 0.19555 1.17437 0.81426 0.73501 0.61654 0.81016 0.91303 0.89538 0.07857 0.17220 0.12064 1.17436 0.81427 0.73467 0.61538 0.90758 0.78967 0.92393 0.11717 0.06226 0.19008 1.17442 0.81390 0.77723 0.33154 0.93341 0.80924 0.80426 -0.04557 0.08108 0.20435 1.17429 0.81399 0.74491 0.59750 0.89756 0.90968 0.83435 0.17401 0.18662 0.21135 1.17435 0.81398 0.74893 0.58561 0.90417 0.89458 0.82694 0.18316 0.14637 0.23267 1.17442 0.81395 0.75833 0.39323 0.91289 0.85831 0.79427 -0.07548 -0.09821 0.05966 1.17437 0.81389 0.75668 0.44203 0.88405 0.81561 0.86874 -0.12187 -0.00755 0.12341 1.17432 0.81385 0.75200 0.47336 0.88271 0.86481 0.86932 -0.07244 0.00785 -0.05542 1.17426 0.81435 0.72705 0.67644 0.91854 0.91391 0.87336 0.21161 0.21141 0.14569 1.17426 0.81435 0.72702 0.67998 0.87157 0.90792 0.92633 0.13474 0.19930 0.23170 1.17419 0.81429 0.72542 0.72548 0.86154 0.94256 0.92830 0.14226 0.23671 0.23581 1.17437 0.81398 0.75245 0.56195 0.89110 0.86840 0.85414 0.04662 0.19183 0.19897 1.17439 0.81398 0.75489 0.56915 0.92975 0.83470 0.84207 0.11818 0.13251 0.19106 1.17441 0.81412 0.75398 0.53174 0.91182 0.84496 0.85011 0.12827 0.08194 0.15205 1.17441 0.81412 0.75419 0.53543 0.89518 0.86177 0.85022 -0.01644 0.19255 0.17026 1.17444 0.81414 0.75797 0.53097 0.91512 0.84746 0.83314 0.12978 0.13555 0.09406 0.51220 0.26889 0.51466 0.25479 0.51338 0.23818 0.51447 0.25131 0.51771 0.27413 0.51261 0.29197 0.51767 0.27310 0.51295 0.29331 0.50234 0.19317 0.51220 0.22643 0.51219 0.27742 0.50881 0.26415 0.50915 0.28023 0.51221 0.27541 0.50888 0.26308 0.50892 0.27790 0.51355 0.26987 0.50520 0.24708 0.50492 0.24148 0.51217 0.21691 0.51063 0.21055 0.51577 0.25343 0.51534 0.25143 0.51534 0.25056 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 O N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.211295 -0.224811 -0.209483 -0.108319 -0.220558 -0.053791 0.015679 -0.395132 0.377007 -0.304368 -0.044807 -0.330160 -0.329372 0.116140 -0.544261 -0.510752 0.408617 0.250642 0.289647 -0.666612 -0.667173 -0.786551 -0.353810 -0.360686 -0.243417 -0.231686 -0.232624 0.218909 0.230550 0.248442 0.234218 0.208155 0.195423 0.209227 0.193739 0.304494 0.261366 0.210386 0.227043 0.210618 0.212376 0.228037 0.213171 0.216583 0.247718 0.253604 0.270922 0.278813 0.230809 0.233232 0.234101 0.00000 2.74309527e+00 -5.07822278e-01 5.60073189e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.9723 -1.2908 1.4236 7.2322 -157.8895 -160.5491 -161.6796 15.5972 -10.7445 -0.8111 2.1499 -0.5097 -1.6402 15.5972 -10.7445 -0.8111 90.2536 -45.5128 -6.7693 86.6055 -118.3938 38.5936 -20.1968 -21.5802 32.3462 -31.6644 -10292.9854 -6545.8722 -870.8986 449.2551 -470.6891 108.2761 294.1384 -208.5469 423.3892 -2775.4986 -1840.6706 -1248.1749 214.3947 -89.2043 32.1878 0 -1219.4884903 7.872E-9 1.456E-5 1.5984102,-0.3789387,-1.2194715,11.5961616,-7.9883096,-0.6030447 C01 [X(C20H24N4O3)] 2.7430953 -0.5078223 0.5600732 @ 0.000005336 0.000028800 0.000011783 -0.000021071 -0.000041018 0.000023195 0.000039145 -0.000003197 -0.000010496 -0.000013057 0.000028003 0.000015240 -0.000012822 -0.000042767 -0.000001497 0.000023827 0.000009928 0.000017144 0.000016099 -0.000027399 0.000018887 0.000001937 -0.000017928 -0.000003947 0.000048195 0.000011897 -0.000017249 0.000013587 -0.000001096 0.000003393 -0.000058725 0.000003413 0.000004681 0.000006459 0.000005633 0.000004311 0.000013657 0.000001016 0.000004858 -0.000027923 -0.000012488 -0.000015706 0.000016344 -0.000011299 -0.000004281 0.000012722 -0.000019341 0.000004936 -0.000000132 0.000003632 -0.000007951 -0.000057265 0.000065743 -0.000031427 0.000016066 -0.000011609 -0.000007726 0.000001028 0.000005097 -0.000002833 -0.000016283 -0.000012611 -0.000005579 0.000013002 -0.000017158 -0.000002595 -0.000017376 -0.000000110 0.000006935 0.000007176 0.000012590 0.000000474 0.000004326 -0.000000707 0.000001422 0.000002443 0.000000738 -0.000005832 -0.000005622 0.000006018 -0.000003683 -0.000008832 0.000000501 -0.000010134 -0.000007954 -0.000002623 0.000000967 -0.000000170 -0.000001022 -0.000007371 -0.000004235 0.000001384 -0.000006702 0.000007297 -0.000002099 0.000002978 -0.000001851 -0.000000718 0.000004920 -0.000003613 0.000013431 0.000005922 -0.000002696 0.000004566 0.000003717 -0.000004094 0.000000689 0.000002889 0.000007892 -0.000004041 -0.000003782 -0.000002496 -0.000004766 0.000002855 0.000002141 0.000001254 0.000001057 -0.000005914 0.000003149 0.000005442 0.000006025 0.000010484 0.000008262 0.000001397 0.000002932 -0.000000447 -0.000001886 0.000000652 0.000007241 -0.000002122 0.000002039 -0.000003971 -0.000001295 -0.000005354 -0.000000944 0.000002747 -0.000002092 0.000001514 0.000002852 0.000011919 -0.000001279 0.000003472 -0.000004509 -0.000002416 -0.000000712 0.000002729 0.000001028 0.000002389 0.000003089 -0.000004722 0.000000584 0.000004627 -0.000003485 344.23899999999975 AuxInfo=1/0/N:20,21,22,12,13,27,25,26,23,24,8,10,16,15,17,19,11,18,9,14,6,4,5,7,2,3,1/E:(1,2)(4,5)(7,8)(9,10)(25,26)/CRV:6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,25.1,26.1/rA:51OO1O1NNN2NCC3CC3CCC3C3C3C3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;;s2s3;s4;s5;s1s8;s6s9;s4;s4;s5s6;s9;s11;s16;s7s15s17;s14;s12;s13;s17;s19;s19;s23;s24;s25s26;s8;s8;s10;s10;s12;s12;s13;s13;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000192178 EM64L-G09RevD.01 19-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C20H24N4O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 344.23899999999975 0 1 AuxInfo=1/0/N:20,21,22,12,13,27,25,26,23,24,8,10,16,15,17,19,11,18,9,14,6,4,5,7,2,3,1/E:(1,2)(4,5)(7,8)(9,10)(25,26)/CRV:6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,25.1,26.1/rA:51OO1O1NNN2NCC3CC3CCC3C3C3C3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;;s2s3;s4;s5;s1s8;s6s9;s4;s4;s5s6;s9;s11;s16;s7s15s17;s14;s12;s13;s17;s19;s19;s23;s24;s25s26;s8;s8;s10;s10;s12;s12;s13;s13;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31608.inp" -scrdir="/scratch/" chk=000192178-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 000192178 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 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000250 0.000054 0.088814 0.024179 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.897486e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2381.4816400952 318 744 318 98 98 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 C20H24N4O3 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 0 344.23899999999975 AuxInfo=1/0/N:20,21,22,12,13,27,25,26,23,24,8,10,16,15,17,19,11,18,9,14,6,4,5,7,2,3,1/E:(1,2)(4,5)(7,8)(9,10)(25,26)/CRV:6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.2,25.1,26.1/rA:51OO1O1NNN2NCC3CC3CCC3C3C3C3C3C3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;;s2s3;s4;s5;s1s8;s6s9;s4;s4;s5s6;s9;s11;s16;s7s15s17;s14;s12;s13;s17;s19;s19;s23;s24;s25s26;s8;s8;s10;s10;s12;s12;s13;s13;s15;s16;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1877950 0.1242843 0.0794733 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= 22155 NPrTT= 113214 LenC2= 17963 LenP2D= 53963. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 2.88D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 302 302 302 302 302 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1218.88034579016 -1218.99923021152 -0.118884421366 -1217.30346423291 1.695765978612 -1219.10351562326 -1.800051390354 -1217.75441077015 1.349104853117 -1219.37228711855 -1.617876348408 -1219.00035478134 0.371932337215 -1219.39464086692 -0.394286085577 -1219.45676922570 -0.062128358788 -1219.48149079971 -0.024721574001 -1219.48759859430 -0.006107794597 -1219.48823136046 -0.000632766160 -1219.48830454250 -0.000073182039 -1219.48830671086 -0.000002168354 -1219.48831336580 -0.000006654941 -1219.48832329664 -0.000009930839 -1219.48829392654 0.000029370095 -1219.48832357111 -0.000029644569 -1219.48832590166 -0.000002330553 -1219.48832591323 -0.000000011570 -1219.48832591424 -0.000000001005 -1219.48832591435 -0.000000000113 -1219.48832591436 -0.000000000011 -1219.48832591 23 1.213650036894e+03 -7.603729694387e+03 2.789109691484e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 326368 IEndB= 326368 NGot= 939524096 MDV= 939315811 LenX= 939315811 LenY= 939214246 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= 939523264 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= 670000000 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= 2.16D-14 1.00D-09 XBig12= 1.30D+03 2.49D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.16D-14 1.00D-09 XBig12= 7.59D+02 8.87D+00. 153 vectors produced by pass 2 Test12= 2.16D-14 1.00D-09 XBig12= 2.34D+00 1.39D-01. 153 vectors produced by pass 3 Test12= 2.16D-14 1.00D-09 XBig12= 1.31D-03 3.16D-03. 97 vectors produced by pass 4 Test12= 2.16D-14 1.00D-09 XBig12= 2.01D-07 3.65D-05. 17 vectors produced by pass 5 Test12= 2.16D-14 1.00D-09 XBig12= 2.60D-11 8.32D-07. 2 vectors produced by pass 6 Test12= 2.16D-14 1.00D-09 XBig12= 5.48D-15 8.47D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 728 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 299.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 425.741 -75.691 309.601 -24.753 -35.436 164.453 810.374 -154.163 612.741 -82.110 -125.944 316.033 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8899.100S 2017-10-19T10:30:13.000+02:00 -18.84273 -18.78817 -18.78594 -14.20046 -14.11600 -14.00900 -14.00121 -9.99632 -9.97207 -9.96743 -9.96691 -9.95460 -9.94538 -9.94179 -9.94064 -9.93789 -9.93166 -9.92863 -9.92409 -9.92337 -9.92287 -9.92273 -9.92119 -9.91989 -9.89396 -9.89136 -9.88902 -1.09654 -1.03388 -0.93931 -0.93164 -0.84949 -0.81243 -0.79997 -0.79395 -0.73853 -0.72209 -0.70668 -0.69776 -0.69608 -0.69094 -0.65269 -0.64662 -0.63236 -0.58774 -0.57732 -0.57194 -0.56975 -0.55874 -0.54450 -0.53326 -0.51911 -0.50601 -0.48904 -0.46628 -0.46030 -0.45682 -0.45589 -0.44489 -0.44311 -0.43067 -0.42914 -0.42064 -0.41602 -0.41423 -0.40859 -0.40376 -0.39401 -0.39176 -0.38762 -0.38091 -0.37234 -0.37092 -0.35607 -0.34982 -0.34646 -0.34452 -0.33823 -0.33507 -0.33081 -0.32690 -0.32115 -0.31966 -0.31648 -0.31229 -0.30691 -0.29863 -0.28273 -0.27207 -0.26159 -0.25576 -0.24650 -0.24289 -0.23447 -0.22433 -0.21884 -0.21633 -0.17365 -0.12849 -0.08728 -0.05296 -0.04564 -0.02963 -0.01989 0.00866 0.04969 0.05957 0.06337 0.07610 0.07963 0.08689 0.08969 0.09407 0.09526 0.10050 0.10521 0.10895 0.11227 0.11620 0.11692 0.12415 0.12654 0.12749 0.13453 0.14105 0.14451 0.14880 0.15144 0.15299 0.15845 0.16338 0.16514 0.16841 0.17273 0.17709 0.17860 0.18009 0.18174 0.18240 0.18972 0.19291 0.19754 0.20410 0.20558 0.20808 0.21557 0.21719 0.23629 0.23902 0.24039 0.24687 0.24977 0.25969 0.26020 0.26298 0.26652 0.27106 0.27335 0.27752 0.28762 0.29196 0.29422 0.29609 0.30143 0.30761 0.31104 0.31939 0.32257 0.32559 0.32979 0.33463 0.33814 0.34641 0.35169 0.35413 0.35754 0.36333 0.36890 0.37372 0.37758 0.38106 0.38542 0.38866 0.39078 0.39385 0.40065 0.40249 0.40725 0.41570 0.42030 0.42418 0.42728 0.43177 0.43999 0.44543 0.44922 0.46270 0.46867 0.47595 0.48686 0.48806 0.49342 0.49826 0.50286 0.50917 0.51761 0.53678 0.54997 0.55788 0.56532 0.57033 0.58277 0.60131 0.60402 0.61091 0.62585 0.63784 0.64285 0.65043 0.65580 0.66182 0.67388 0.68577 0.69510 0.70261 0.71107 0.72482 0.73709 0.75064 0.76059 0.79003 0.80935 0.82236 0.84584 0.85833 0.87113 0.88147 0.89169 0.89397 0.90013 0.90830 0.91895 0.92418 0.92573 0.93240 0.94448 0.95608 0.96333 0.97337 0.98737 0.99689 1.00492 1.01791 1.03125 1.03611 1.04088 1.04942 1.05981 1.07392 1.08214 1.08656 1.09071 1.10011 1.10140 1.10635 1.10971 1.11650 1.12952 1.13340 1.15547 1.16668 1.19040 1.19564 1.20651 1.21692 1.27836 1.29407 1.30997 1.31920 1.35039 1.35715 1.37547 1.39302 1.40154 1.47738 1.49394 1.49642 1.55373 1.59955 1.72270 1.77455 22.26216 22.37639 22.47985 22.49143 22.51371 22.53468 22.54245 22.54641 22.59051 22.59134 22.60980 22.62914 22.63214 22.63618 22.65887 22.67095 22.67643 22.70031 22.76410 22.76967 31.35467 31.47716 31.52057 31.57446 41.46695 41.49059 41.57163 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 O N N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.211319 -0.224826 -0.209480 -0.108201 -0.220645 -0.053855 0.015613 -0.394814 0.376917 -0.304388 -0.044913 -0.330309 -0.329453 0.116402 -0.544353 -0.510554 0.408674 0.250763 0.289512 -0.666487 -0.667134 -0.786543 -0.353736 -0.360667 -0.243448 -0.231719 -0.232574 0.218864 0.230435 0.248447 0.234202 0.208166 0.195433 0.209201 0.193735 0.304488 0.261330 0.210356 0.227001 0.210603 0.212340 0.228011 0.213170 0.216566 0.247725 0.253603 0.270923 0.278806 0.230824 0.233232 0.234076 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 O O O N N N N C C C C C C C C C C C C C C C C C C C C -0.211319 -0.224826 -0.209480 -0.108201 -0.220645 -0.053855 0.015613 0.054485 0.376917 0.178261 -0.044913 0.073290 0.073484 0.116402 -0.239865 -0.249224 0.408674 0.250763 0.289512 -0.018527 -0.013613 -0.068650 -0.082813 -0.081861 -0.012625 0.001513 0.001502 0.00000 2.79075254e+00 -4.19557307e-01 3.65174539e-01 4.25740542e+02 -7.56912519e+01 3.09600731e+02 -2.47531445e+01 -3.54357821e+01 1.64452539e+02 -27.9958 -8.0196 -5.7765 -3.2522 0.0005 0.0006 0.0007 6.4486 22.1332 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 -26.2103 2.3570 22.1169 24.5898 32.8118 36.6437 47.0085 58.8768 80.3926 83.8432 92.5929 112.6905 132.8935 157.9430 178.1380 196.0265 208.3774 219.8738 235.4098 245.7178 249.3752 275.5334 279.2891 296.3494 304.2558 324.3979 346.7802 362.4365 381.2766 387.0646 404.4469 428.7865 434.4894 455.1799 469.4370 486.2286 510.3999 543.3020 605.5184 611.3128 617.5370 650.7354 680.7167 685.8897 695.3440 702.2370 716.2548 744.3766 753.1798 757.9663 783.5693 788.3649 792.8998 794.5262 802.6051 863.3756 865.5634 886.4573 888.9962 912.4782 915.3802 949.0616 988.0235 988.4901 994.8379 995.8013 1007.5017 1018.2426 1025.5509 1043.7512 1056.2914 1062.6549 1065.0171 1075.9704 1083.1530 1084.7509 1086.4695 1119.3821 1128.4680 1146.3790 1156.1609 1174.8047 1190.7032 1194.6926 1207.3982 1226.1100 1228.6000 1235.7055 1264.4255 1275.8086 1290.7682 1293.9764 1301.4409 1321.7911 1334.8201 1349.6997 1361.5577 1366.6799 1379.7614 1384.6564 1385.0360 1388.9336 1390.1163 1407.2396 1420.1551 1442.6720 1449.1471 1455.3316 1455.6147 1460.2638 1462.1938 1467.7494 1469.7662 1478.7312 1482.7394 1483.0532 1485.5823 1491.2123 1512.5912 1581.7666 1589.4808 1615.1398 1638.5961 2861.6100 2869.7818 2920.1064 2983.8528 2986.2135 2995.5027 3007.3956 3015.9511 3038.7819 3049.7147 3076.3442 3079.5417 3082.2759 3089.1644 3093.2662 3093.6137 3094.7033 3130.1699 3141.7230 3157.1807 3161.0845 3168.4662 3174.9570 3189.6897 3.0361 4.3861 11.2782 3.9178 3.7017 6.7510 3.6277 2.6681 4.6427 2.3073 2.5049 3.2591 3.8961 2.2202 2.7808 6.0908 2.3404 1.4550 1.1133 3.2786 3.2817 5.0167 2.9688 2.6420 4.1580 3.4693 3.7126 6.1142 4.4928 6.3366 2.8994 2.9793 3.4110 3.2516 3.9960 3.6100 4.4564 6.5466 5.7967 6.4262 6.8316 6.9435 6.3664 6.2450 5.7684 1.8267 7.8970 3.2564 6.9914 4.1629 1.9531 1.7575 1.1742 2.2762 1.2199 6.0167 1.2727 4.5468 1.4419 1.4497 1.8744 1.4054 2.2955 5.7223 2.3549 1.5955 1.3248 1.6572 2.4778 1.5335 2.9921 2.6136 2.4333 1.9481 1.6463 2.1982 2.7534 1.6626 3.0149 1.3097 2.8519 1.0565 1.6261 2.7468 2.2876 1.9499 1.7829 3.5204 3.6826 1.1226 1.2555 1.4407 2.6997 1.3469 1.5952 10.2784 1.3499 1.3532 5.3776 2.3113 1.9124 1.2296 1.2457 1.2755 4.1949 2.8546 2.0437 2.8614 1.0873 1.0745 1.0518 1.0726 1.0567 1.0555 1.4784 1.1132 1.0688 1.0747 4.6949 6.2609 9.1051 6.1449 8.7695 1.0715 1.0712 1.0695 1.0359 1.0358 1.0364 1.0569 1.0884 1.0878 1.0915 1.0985 1.0983 1.0964 1.1101 1.1006 1.1005 1.1012 1.0855 1.0895 1.0942 1.0924 1.0953 1.0995 1.0925 0.0012 0.0000 0.0033 0.0014 0.0023 0.0053 0.0047 0.0054 0.0177 0.0096 0.0127 0.0244 0.0405 0.0326 0.0520 0.1379 0.0599 0.0414 0.0363 0.1166 0.1202 0.2244 0.1364 0.1367 0.2268 0.2151 0.2631 0.4732 0.3848 0.5593 0.2794 0.3227 0.3794 0.3969 0.5188 0.5028 0.6840 1.1385 1.2522 1.4149 1.5350 1.7324 1.7381 1.7310 1.6433 0.5308 2.3870 1.0631 2.3367 1.4091 0.7065 0.6436 0.4349 0.8466 0.4630 2.6425 0.5618 2.1051 0.6714 0.7112 0.9254 0.7458 1.3202 3.2943 1.3732 0.9322 0.7923 1.0123 1.5354 0.9843 1.9669 1.7389 1.6262 1.3288 1.1380 1.5239 1.9150 1.2274 2.2620 1.0141 2.2460 0.8591 1.3584 2.3099 1.9649 1.7272 1.5857 3.1671 3.4689 1.0766 1.2324 1.4213 2.6941 1.3865 1.6746 11.0319 1.4744 1.4891 6.0318 2.6109 2.1615 1.3975 1.4183 1.4883 4.9847 3.5006 2.5287 3.5707 1.3574 1.3499 1.3250 1.3614 1.3450 1.3599 1.9150 1.4426 1.3897 1.4080 6.3287 9.2293 13.5534 9.4447 13.8729 5.1696 5.1978 5.3729 5.4342 5.4422 5.4792 5.6320 5.8331 5.9186 5.9814 6.1254 6.1370 6.1373 6.2418 6.2046 6.2054 6.2139 6.2661 6.3362 6.4260 6.4314 6.4784 6.5301 6.5490 0.0418 0.1428 0.0372 0.4096 0.2612 0.2548 0.3520 0.5284 0.2930 0.4561 0.7862 3.4247 2.1498 1.7803 0.5997 0.5872 1.9313 1.5056 0.3177 0.4301 0.0650 2.0170 4.3174 1.2679 5.5440 1.5028 1.3590 0.6981 4.5860 0.3722 0.0948 3.9706 2.0004 11.3747 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