Gaussian 09 GINC-KIMIK2080 CBGUSER 000065996 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 296.2374999999998 0 1 AuxInfo=1/0/N:24,23,18,22,16,17,15,21,19,20,12,13,14,5,6,11,7,8,9,10,4,3,2,1/E:(9,10)(12,13)(14,15)(17,18)/CRV:8.3,9.3,10.3,12.3,13.3,19.3,20.3,24.1/rA:58O1NNCCCCCC3C3CCC3C3CCCCC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s2s6;s4;s1s3s4;s2;s11;s9;s9;s12;s3;s15;s3;s13;s14;s19s20;s17;s16;s22;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s12;s12;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s20;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32428.inp" -scrdir="/scratch/" chk=000065996.chk nprocshared=4 mem=3GB #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 000065996 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R54 R55 R56 R57 R58 R59 1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 21 22 22 22 23 23 23 24 24 24 10 7 8 11 10 16 18 5 6 9 10 7 25 26 8 27 28 29 30 31 32 13 14 12 33 34 15 35 36 19 37 20 38 17 39 40 23 41 42 22 43 44 45 46 47 21 48 21 49 50 24 51 52 53 54 55 56 57 58 1.2338 1.469 1.4677 1.4605 1.3954 1.4607 1.4573 1.5545 1.5539 1.5354 1.5159 1.531 1.1 1.0922 1.5314 1.1 1.0975 1.0934 1.0963 1.0971 1.097 1.3951 1.3949 1.5283 1.0973 1.0978 1.532 1.0978 1.096 1.3948 1.0859 1.3949 1.0813 1.5303 1.0973 1.0972 1.5147 1.0958 1.0954 1.5293 1.0966 1.0967 1.0964 1.0746 1.0965 1.3947 1.0862 1.395 1.0862 1.0861 1.5205 1.0962 1.0963 1.095 1.0947 1.0944 1.0947 1.0945 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 7 7 8 10 10 16 5 5 5 6 6 9 4 4 4 7 7 25 4 4 4 8 8 27 2 2 2 5 5 29 2 2 2 6 6 31 4 4 13 1 1 3 2 2 2 12 12 33 11 11 11 15 15 35 9 9 19 9 9 20 12 12 12 17 17 39 3 3 3 23 23 41 15 15 15 22 22 43 3 3 3 45 45 46 13 13 21 14 14 21 19 19 20 17 17 17 24 24 51 16 16 16 53 53 54 22 22 22 56 56 57 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 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 24 24 24 8 11 11 16 18 18 6 9 10 9 10 10 7 25 26 25 26 26 8 27 28 27 28 28 5 29 30 29 30 30 6 31 32 31 32 32 13 14 14 3 4 4 12 33 34 33 34 34 15 35 36 35 36 36 19 37 37 20 38 38 17 39 40 39 40 40 23 41 42 41 42 42 22 43 44 43 44 44 45 46 47 46 47 47 21 48 48 21 49 49 20 50 50 24 51 52 51 52 52 53 54 55 54 55 55 56 57 58 57 58 58 113.8035 110.7325 112.1709 122.3347 122.3281 115.3372 109.868 115.9679 104.6424 108.0612 109.1616 108.9674 111.7578 111.275 114.4645 107.7961 105.2977 105.7775 112.3282 110.048 112.1347 107.4066 109.8304 104.7148 111.8629 110.7568 108.997 110.7222 107.4498 106.8528 113.8136 107.5213 111.8597 108.9787 109.2987 104.9386 119.9952 120.0104 119.9944 124.1554 119.1977 116.6469 110.1478 111.8207 110.0865 111.2104 106.7428 106.648 113.275 109.609 110.6752 109.0144 107.2129 106.8241 120.0004 122.259 117.7125 119.9995 122.8549 117.1423 113.4303 109.1519 108.8404 109.1678 109.2703 106.7647 111.4877 108.4305 109.3353 108.8349 111.0947 107.5381 111.21 109.5602 109.4503 109.5385 109.8346 107.1583 106.9409 121.9691 107.613 107.2022 106.946 105.3579 120.0035 120.0181 119.977 119.9965 120.044 119.9593 120.0057 119.9988 119.9954 111.4959 109.8797 109.8535 109.1971 109.0797 107.233 111.1049 111.4018 110.3541 107.6322 108.121 108.095 110.9845 110.2582 111.0006 108.0889 108.3142 108.0893 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 8 8 8 11 11 11 7 7 7 11 11 11 7 7 7 8 8 8 16 16 18 18 10 10 10 18 18 18 10 10 10 16 16 16 6 6 6 9 9 9 10 10 10 5 5 5 9 9 9 10 10 10 5 5 6 6 10 10 5 5 6 6 9 9 4 4 4 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 4 4 14 14 4 4 13 13 2 2 2 33 33 33 34 34 34 11 11 11 35 35 35 36 36 36 9 9 37 37 9 9 38 38 12 12 12 39 39 39 40 40 40 3 3 3 41 41 41 42 42 42 15 15 15 43 43 43 44 44 44 13 13 48 48 14 14 49 49 17 17 17 51 51 51 52 52 52 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 22 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 10 10 10 10 16 16 16 16 16 16 18 18 18 18 18 18 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 17 17 17 17 17 17 17 17 17 23 23 23 23 23 23 23 23 23 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 5 29 30 5 29 30 6 31 32 6 31 32 12 33 34 12 33 34 1 4 1 4 23 41 42 23 41 42 45 46 47 45 46 47 7 25 26 7 25 26 7 25 26 8 27 28 8 27 28 8 27 28 13 14 13 14 13 14 1 3 1 3 1 3 2 29 30 2 29 30 2 29 30 2 31 32 2 31 32 2 31 32 19 37 19 37 20 38 20 38 15 35 36 15 35 36 15 35 36 17 39 40 17 39 40 17 39 40 21 48 21 48 21 49 21 49 22 43 44 22 43 44 22 43 44 53 54 55 53 54 55 53 54 55 24 51 52 24 51 52 24 51 52 20 50 20 50 19 50 19 50 56 57 58 56 57 58 56 57 58 -34.0913 89.9503 -152.7674 -161.5355 -37.4939 79.7884 -25.4833 95.3211 -149.9754 101.2127 -137.9829 -23.2793 -70.7042 53.4914 171.8511 160.9616 -74.8428 43.5169 0.0031 -179.9885 179.9897 -0.0018 89.9977 -29.7975 -146.7692 -89.9898 150.215 33.2433 110.6991 -12.98 -134.6947 -69.3134 167.0075 45.2928 -29.0152 91.552 -148.5981 93.8505 -145.5822 -25.7324 -146.0889 -25.5217 94.3282 -28.0748 91.5377 -152.3365 -155.4874 -35.8748 80.2509 86.1374 -154.25 -38.1243 147.6987 -32.3366 -88.4917 91.473 30.0074 -150.0279 115.3698 -64.6383 -2.1887 177.8033 -119.9953 59.9967 64.054 -60.007 -176.3559 -58.5224 177.4166 61.0677 -171.095 64.844 -51.505 59.2903 -60.6948 -174.8531 -61.8502 178.1647 64.0064 -175.1809 64.834 -49.3243 179.9868 1.9605 0.0221 -178.0043 -179.9794 0.7049 -0.0147 -179.3303 179.7373 -58.2741 59.2969 55.1899 177.1785 -65.2505 -60.7648 61.2238 178.7948 -178.9292 -56.9701 59.206 58.7507 -179.2901 -63.1141 -56.5426 65.4166 -178.4074 -0.0178 -179.5946 178.097 -1.4798 0.003 -179.8576 179.357 -0.5036 -177.045 -55.8069 61.419 61.0047 -177.7572 -60.5313 -55.4202 65.8179 -176.9562 -59.0602 60.9402 -178.9794 60.4958 -179.5039 -59.4234 178.7149 -61.2848 58.7956 -178.6974 60.091 -57.6516 60.0518 -61.1598 -178.9024 -57.3859 -178.5975 63.6599 0.0062 -179.9266 179.5831 -0.3497 0.0012 179.934 179.8619 -0.2053 -60.2159 -179.9541 60.2969 61.3924 -58.3458 -178.0949 178.288 58.5498 -61.1993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 340 348 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 58 58 58 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= 22578 NPrTT= 112234 LenC2= 18322 LenP2D= 55885. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 7.23D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 340 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00140 0.00261 0.00346 0.00347 0.00378 0.00450 0.00498 0.00524 0.00590 0.00730 0.00768 0.00892 0.00903 0.00941 0.01212 0.01546 0.02009 0.02149 0.02156 0.02156 0.02157 0.02160 0.02162 0.02171 0.02264 0.02318 0.02456 0.03446 0.03472 0.03541 0.03573 0.03669 0.03897 0.04158 0.04336 0.04526 0.04645 0.04775 0.04802 0.04807 0.04849 0.04863 0.04976 0.05293 0.05408 0.05538 0.05583 0.05618 0.05642 0.05751 0.05818 0.05844 0.06592 0.07256 0.07423 0.07606 0.07938 0.08066 0.08242 0.08445 0.08452 0.08458 0.08595 0.09265 0.09423 0.09480 0.09529 0.09663 0.10179 0.12144 0.12274 0.12284 0.12285 0.12484 0.12806 0.12878 0.13950 0.15474 0.15852 0.15900 0.15951 0.15999 0.16000 0.16000 0.16001 0.16003 0.16004 0.16008 0.16017 0.16039 0.16175 0.16378 0.18608 0.19559 0.21725 0.21826 0.21903 0.21923 0.21968 0.21996 0.22015 0.22062 0.22795 0.23774 0.24292 0.24794 0.24884 0.25808 0.26013 0.27604 0.28183 0.28784 0.29267 0.29363 0.29439 0.29574 0.29843 0.30481 0.31188 0.31646 0.33039 0.33678 0.33687 0.33742 0.33931 0.33937 0.33986 0.33994 0.34001 0.34010 0.34029 0.34050 0.34062 0.34083 0.34090 0.34100 0.34103 0.34141 0.34160 0.34180 0.34216 0.34243 0.34268 0.34281 0.34300 0.34308 0.34358 0.34411 0.34611 0.35246 0.35259 0.35261 0.35271 0.35394 0.35848 0.36291 0.36578 0.37409 0.37938 0.42226 0.42554 0.44670 0.46173 0.46333 0.46681 0.47375 0.56140 0.86563 RFO step: Lambda=-8.55400295D-08. 1 2 3 0.00137572 0.00000125 0.00000000 0.00000077 0.00000011 0.00000011 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 R54 R55 R56 R57 R58 R59 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 2.41262 2.80885 2.83554 2.80128 2.62650 2.81019 2.78252 2.97147 2.96942 2.92032 2.96659 2.91344 2.09131 2.08637 2.91849 2.09128 2.08405 2.12148 2.09139 2.09080 2.08928 2.68708 2.68170 2.91779 2.12525 2.09204 2.92048 2.09391 2.09488 2.66612 2.07308 2.67295 2.06937 2.92017 2.09884 2.09844 2.91614 2.08315 2.09137 2.92156 2.09782 2.09841 2.09374 2.07623 2.08944 2.67360 2.07120 2.66945 2.07159 2.07060 2.91766 2.09631 2.09638 2.08421 2.08978 2.08924 2.09100 2.08941 2.09124 1.95749 1.95894 1.99227 2.05053 2.21296 2.01769 1.87990 2.00676 1.90535 1.86813 1.88099 1.91822 1.97171 1.90442 1.94428 1.87224 1.90744 1.85894 1.93573 1.89949 1.90204 1.91668 1.92007 1.88905 1.93510 1.94033 1.90667 1.91466 1.90388 1.86144 1.96738 1.92237 1.89240 1.89840 1.91724 1.86323 2.07410 2.14564 2.06093 2.08818 2.10871 2.08584 1.97551 1.95305 1.87991 1.89495 1.88907 1.86722 1.95824 1.88950 1.92559 1.92094 1.90174 1.86560 2.11384 2.08017 2.08917 2.11045 2.09876 2.07397 1.97784 1.91146 1.90623 1.90578 1.90440 1.85403 1.96497 1.87907 1.87767 1.91157 1.93281 1.89567 1.97627 1.90818 1.90930 1.90651 1.90564 1.85394 1.94785 1.94388 1.90271 1.90619 1.88785 1.87301 2.09864 2.08974 2.09480 2.10119 2.08791 2.09409 2.08125 2.10103 2.10090 1.97277 1.90396 1.90474 1.91158 1.91293 1.85407 1.91738 1.94902 1.92502 1.89657 1.89017 1.88432 1.93629 1.94726 1.93746 1.88140 1.87738 1.88123 -0.61941 1.51545 -2.71814 -2.88955 -0.75469 1.29490 -0.46386 1.65987 -2.59036 1.78900 -2.37045 -0.33750 -1.15134 0.99664 3.04417 2.87971 -1.25550 0.79203 -0.03950 3.07000 3.03085 -0.14283 1.55215 -0.55655 -2.59670 -1.52619 2.64829 0.60815 1.78984 -0.34565 -2.40912 -1.42183 2.72586 0.66240 -0.45906 1.62175 -2.61395 1.62159 -2.58078 -0.53329 -2.49689 -0.41608 1.63141 -0.59681 1.51355 -2.71305 -2.76379 -0.65344 1.40316 1.45685 -2.71598 -0.65939 2.90017 -0.31892 -1.29584 1.76826 0.74228 -2.47681 2.09350 -1.01561 0.05637 -3.05275 -1.97368 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0.00005 0.00002 0.00010 0.00006 -0.00004 0.00000 -0.00008 -0.00005 0.00006 0.00005 0.00005 0.00007 0.00007 0.00007 0.00005 0.00005 0.00004 0.00006 -0.00017 0.00006 -0.00008 -0.00012 0.00010 0.00001 0.00013 0.00021 -0.00015 -0.00008 -0.00008 0.00001 0.00001 0.00008 -0.00001 -0.00005 0.00004 0.00000 -0.00004 -0.00002 0.00004 0.00002 0.00004 0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00003 0.00002 -0.00001 0.00000 0.00001 0.00004 -0.00003 0.00000 -0.00003 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00003 0.00000 0.00000 -0.00003 0.00002 0.00001 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00012 0.00022 0.00020 0.00018 0.00003 -0.00013 -0.00005 -0.00011 -0.00015 -0.00008 0.00019 0.00021 -0.00001 0.00001 -0.00009 0.00005 0.00007 -0.00003 0.00007 -0.00016 -0.00001 -0.00014 0.00016 0.00008 -0.00006 0.00008 0.00001 -0.00003 0.00011 -0.00011 -0.00001 0.00003 0.00001 0.00000 -0.00006 0.00003 -0.00005 0.00007 0.00000 -0.00002 0.00005 -0.00003 0.00008 0.00006 0.00001 -0.00005 -0.00005 -0.00006 0.00013 -0.00002 -0.00005 0.00002 -0.00004 -0.00005 0.00002 -0.00005 0.00003 -0.00002 -0.00009 0.00010 0.00001 0.00001 0.00003 0.00000 -0.00001 -0.00003 -0.00003 -0.00018 0.00001 0.00002 -0.00002 0.00021 0.00008 -0.00001 -0.00001 -0.00001 -0.00001 -0.00005 0.00003 0.00005 -0.00009 0.00003 0.00002 -0.00006 -0.00003 0.00000 0.00002 0.00002 0.00003 -0.00005 0.00001 0.00004 -0.00005 0.00003 0.00001 0.00000 0.00000 0.00001 -0.00005 0.00010 0.00002 0.00003 -0.00007 -0.00005 -0.00003 0.00001 0.00003 0.00002 -0.00001 -0.00003 -0.00002 -0.00011 -0.00014 -0.00021 -0.00069 -0.00072 -0.00079 0.00014 0.00015 0.00021 0.00074 0.00075 0.00081 -0.00038 -0.00033 -0.00037 -0.00093 -0.00088 -0.00092 -0.00041 -0.00051 0.00085 0.00076 0.00292 0.00304 0.00288 0.00179 0.00191 0.00175 -0.00085 -0.00096 -0.00086 0.00041 0.00030 0.00039 -0.00030 -0.00024 -0.00032 -0.00051 -0.00044 -0.00053 -0.00042 -0.00036 -0.00044 0.00031 0.00008 0.00008 0.00052 0.00028 0.00028 0.00022 -0.00002 -0.00002 0.00056 0.00084 0.00037 0.00065 0.00066 0.00095 -0.00069 -0.00059 -0.00066 -0.00056 -0.00078 -0.00068 0.00020 0.00016 0.00025 0.00016 0.00012 0.00021 0.00014 0.00010 0.00018 -0.00030 -0.00033 -0.00033 -0.00005 -0.00008 -0.00009 -0.00016 -0.00019 -0.00020 0.00006 0.00006 -0.00021 -0.00022 -0.00007 -0.00002 0.00021 0.00026 -0.00034 -0.00026 -0.00035 -0.00044 -0.00036 -0.00045 -0.00032 -0.00023 -0.00033 -0.00017 -0.00016 -0.00018 -0.00024 -0.00022 -0.00024 -0.00017 -0.00016 -0.00018 0.00007 0.00004 0.00008 0.00004 -0.00007 0.00001 -0.00011 -0.00004 -0.00001 0.00003 -0.00005 -0.00002 0.00001 -0.00006 0.00002 0.00006 -0.00001 -0.00006 -0.00008 -0.00008 -0.00030 -0.00031 -0.00031 -0.00003 -0.00005 -0.00005 0.00016 0.00013 0.00019 0.00013 0.00010 0.00016 0.00020 0.00017 0.00023 0.00008 0.00006 0.00011 0.00009 -0.00008 -0.00006 -0.00015 -0.00013 0.00014 0.00013 0.00012 0.00017 0.00016 0.00015 0.00011 0.00010 0.00009 2.41268 2.80868 2.83560 2.80120 2.62638 2.81028 2.78254 2.97160 2.96963 2.92017 2.96650 2.91336 2.09131 2.08638 2.91857 2.09128 2.08400 2.12152 2.09139 2.09076 2.08926 2.68712 2.68172 2.91784 2.12528 2.09203 2.92046 2.09390 2.09488 2.66612 2.07308 2.67292 2.06939 2.92016 2.09884 2.09845 2.91618 2.08311 2.09136 2.92153 2.09783 2.09842 2.09375 2.07623 2.08942 2.67359 2.07120 2.66948 2.07159 2.07060 2.91763 2.09632 2.09639 2.08423 2.08975 2.08925 2.09100 2.08941 2.09124 1.95761 1.95916 1.99247 2.05071 2.21299 2.01756 1.87985 2.00665 1.90520 1.86805 1.88118 1.91843 1.97171 1.90443 1.94419 1.87229 1.90750 1.85891 1.93580 1.89933 1.90203 1.91653 1.92023 1.88913 1.93505 1.94041 1.90667 1.91463 1.90399 1.86133 1.96738 1.92240 1.89241 1.89839 1.91718 1.86327 2.07405 2.14572 2.06093 2.08817 2.10876 2.08581 1.97559 1.95311 1.87993 1.89490 1.88902 1.86716 1.95837 1.88948 1.92555 1.92096 1.90170 1.86555 2.11386 2.08012 2.08920 2.11044 2.09867 2.07407 1.97785 1.91147 1.90626 1.90578 1.90439 1.85399 1.96494 1.87890 1.87768 1.91159 1.93279 1.89588 1.97635 1.90817 1.90929 1.90650 1.90564 1.85389 1.94788 1.94394 1.90263 1.90622 1.88786 1.87295 2.09861 2.08974 2.09483 2.10121 2.08794 2.09404 2.08126 2.10107 2.10086 1.97280 1.90396 1.90474 1.91158 1.91294 1.85401 1.91748 1.94904 1.92505 1.89650 1.89012 1.88429 1.93630 1.94729 1.93748 1.88138 1.87735 1.88122 -0.61952 1.51532 -2.71836 -2.89024 -0.75541 1.29411 -0.46372 1.66002 -2.59015 1.78974 -2.36970 -0.33669 -1.15172 0.99630 3.04380 2.87878 -1.25638 0.79111 -0.03991 3.06949 3.03171 -0.14208 1.55507 -0.55351 -2.59382 -1.52440 2.65020 0.60989 1.78899 -0.34661 -2.40998 -1.42142 2.72616 0.66279 -0.45937 1.62152 -2.61427 1.62108 -2.58122 -0.53382 -2.49732 -0.41644 1.63097 -0.59650 1.51362 -2.71297 -2.76327 -0.65315 1.40344 1.45706 -2.71600 -0.65941 2.90072 -0.31808 -1.29547 1.76892 0.74294 -2.47586 2.09282 -1.01620 0.05571 -3.05330 -1.97447 1.19971 1.14719 -1.00258 -3.03556 -0.95216 -3.10194 1.14827 -2.96095 1.17246 -0.86052 1.13935 -0.99794 -3.03147 -0.96058 -3.09786 1.15179 -3.03811 1.10779 -0.92574 3.08151 -0.05717 0.01336 -3.12532 -3.07425 0.06334 -0.00932 3.12827 -3.01882 -0.89547 1.14034 1.08450 -3.07534 -1.03953 -0.93637 1.18697 -3.06040 -3.12549 -0.99295 1.03072 1.05245 -3.09819 -1.07452 -0.98789 1.14465 -3.11486 -0.00903 3.13566 3.12963 -0.00886 0.00097 3.13992 -3.13668 0.00228 -3.12837 -0.99833 1.02507 1.01911 -3.13404 -1.11063 -1.00036 1.12968 -3.13010 -1.09493 1.01065 3.10594 0.99481 3.10039 -1.08750 3.08536 -1.09225 1.00305 3.13759 1.00649 -1.01220 1.00662 -1.12448 3.14002 -1.01381 3.13827 1.11959 0.00034 -3.13906 3.13883 -0.00058 0.00364 -3.14014 -3.13531 0.00410 -1.04270 -3.14078 1.04375 1.08413 -1.01395 -3.11261 3.11168 1.01361 -1.08506 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000011 0.009841 0.001376 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.166451e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 1 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 20 20 21 22 22 22 23 23 23 24 24 24 10 7 8 11 10 16 18 5 6 9 10 7 25 26 8 27 28 29 30 31 32 13 14 12 33 34 15 35 36 19 37 20 38 17 39 40 23 41 42 22 43 44 45 46 47 21 48 21 49 50 24 51 52 53 54 55 56 57 58 1.2767 1.4864 1.5005 1.4824 1.3899 1.4871 1.4724 1.5724 1.5713 1.5454 1.5698 1.5417 1.1067 1.1041 1.5444 1.1067 1.1028 1.1226 1.1067 1.1064 1.1056 1.4219 1.4191 1.544 1.1246 1.1071 1.5455 1.1081 1.1086 1.4108 1.097 1.4145 1.0951 1.5453 1.1107 1.1104 1.5432 1.1024 1.1067 1.546 1.1101 1.1104 1.108 1.0987 1.1057 1.4148 1.096 1.4126 1.0962 1.0957 1.544 1.1093 1.1094 1.1029 1.1059 1.1056 1.1065 1.1057 1.1066 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 7 7 8 10 10 16 5 5 5 6 6 9 4 4 4 7 7 25 4 4 4 8 8 27 2 2 2 5 5 29 2 2 2 6 6 31 4 4 13 1 1 3 2 2 2 12 12 33 11 11 11 15 15 35 9 9 19 9 9 20 12 12 12 17 17 39 3 3 3 23 23 41 15 15 15 22 22 43 3 3 3 45 45 46 13 13 21 14 14 21 19 19 20 17 17 17 24 24 51 16 16 16 53 53 54 22 22 22 56 56 57 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 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 24 24 24 8 11 11 16 18 18 6 9 10 9 10 10 7 25 26 25 26 26 8 27 28 27 28 28 5 29 30 29 30 30 6 31 32 31 32 32 13 14 14 3 4 4 12 33 34 33 34 34 15 35 36 35 36 36 19 37 37 20 38 38 17 39 40 39 40 40 23 41 42 41 42 42 22 43 44 43 44 44 45 46 47 46 47 47 21 48 48 21 49 49 20 50 50 24 51 52 51 52 52 53 54 55 54 55 55 56 57 58 57 58 58 112.1561 112.239 114.1486 117.4869 126.7933 115.6053 107.7101 114.979 109.1683 107.0362 107.7726 109.906 112.9708 109.115 111.3992 107.2716 109.288 106.5095 110.9092 108.8327 108.9791 109.8176 110.012 108.2346 110.8732 111.1726 109.2439 109.702 109.0842 106.6525 112.7226 110.1439 108.4266 108.77 109.8498 106.7553 118.8374 122.9364 118.0828 119.6441 120.8202 119.5097 113.1886 111.9017 107.7111 108.5724 108.2359 106.984 112.199 108.2605 110.3284 110.0616 108.9615 106.8911 121.1142 119.1848 119.7008 120.9201 120.25 118.8295 113.3219 109.5186 109.2192 109.193 109.1142 106.228 112.5847 107.6629 107.5828 109.5252 110.7421 108.614 113.2319 109.3306 109.395 109.2349 109.1853 106.223 111.6033 111.3762 109.0175 109.2166 108.1657 107.3155 120.2431 119.7334 120.0233 120.3891 119.6282 119.9825 119.2467 120.3802 120.3729 113.0314 109.0886 109.1336 109.5254 109.6028 106.2303 109.8578 111.6706 110.2957 108.6655 108.2987 107.9634 110.9414 111.5699 111.0081 107.7961 107.5661 107.7866 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 8 8 8 11 11 11 7 7 7 11 11 11 7 7 7 8 8 8 16 16 18 18 10 10 10 18 18 18 10 10 10 16 16 16 6 6 6 9 9 9 10 10 10 5 5 5 9 9 9 10 10 10 5 5 6 6 10 10 5 5 6 6 9 9 4 4 4 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 4 4 14 14 4 4 13 13 2 2 2 33 33 33 34 34 34 11 11 11 35 35 35 36 36 36 9 9 37 37 9 9 38 38 12 12 12 39 39 39 40 40 40 3 3 3 41 41 41 42 42 42 15 15 15 43 43 43 44 44 44 13 13 48 48 14 14 49 49 17 17 17 51 51 51 52 52 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 10 10 10 10 16 16 16 16 16 16 18 18 18 18 18 18 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 17 17 17 17 17 17 17 17 17 23 23 23 23 23 23 23 23 23 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 21 24 24 24 24 24 24 24 24 5 29 30 5 29 30 6 31 32 6 31 32 12 33 34 12 33 34 1 4 1 4 23 41 42 23 41 42 45 46 47 45 46 47 7 25 26 7 25 26 7 25 26 8 27 28 8 27 28 8 27 28 13 14 13 14 13 14 1 3 1 3 1 3 2 29 30 2 29 30 2 29 30 2 31 32 2 31 32 2 31 32 19 37 19 37 20 38 20 38 15 35 36 15 35 36 15 35 36 17 39 40 17 39 40 17 39 40 21 48 21 48 21 49 21 49 22 43 44 22 43 44 22 43 44 53 54 55 53 54 55 53 54 55 24 51 52 24 51 52 24 51 52 20 50 20 50 19 50 19 50 56 57 58 56 57 58 56 57 -35.4894 86.829 -155.738 -165.5591 -43.2407 74.1924 -26.5772 95.1037 -148.417 102.5024 -135.8166 -19.3373 -65.9669 57.1031 174.4181 164.9951 -71.9349 45.3801 -2.2633 175.8978 173.6551 -8.1838 88.9317 -31.888 -148.7797 -87.4445 151.7359 34.8442 102.5503 -19.8044 -138.0325 -81.4648 156.1805 37.9525 -26.3024 92.9196 -149.768 92.9102 -147.8678 -30.5554 -143.0615 -23.8395 93.4728 -34.1947 86.7198 -155.4461 -158.3536 -37.4391 80.395 83.4711 -155.6144 -37.7803 166.1673 -18.2728 -74.2459 101.314 42.5296 -141.9105 119.9489 -58.1901 3.2295 -174.9095 -113.0838 68.7772 65.7177 -57.4529 -173.9388 -54.5643 -177.7348 65.7793 -169.6581 67.1714 -49.3145 65.2969 -57.1587 -173.6714 -55.034 -177.4897 65.9976 -174.0615 63.4828 -53.0299 176.5542 -3.2787 0.7775 -179.0554 -176.1374 3.6302 -0.5459 179.2218 -172.9457 -51.292 65.3568 62.163 -176.1834 -59.5345 -53.632 68.0217 -175.3295 -179.0681 -56.8831 59.0663 60.3144 -177.5007 -61.5513 -56.5923 65.5927 -178.458 -0.5217 179.6577 179.3103 -0.5102 0.0592 179.904 -179.7117 0.1331 -179.2418 -57.2018 58.735 58.3921 -179.5678 -63.631 -57.3175 64.7225 -179.3406 -62.7312 57.9102 177.9621 57.0156 177.6569 -62.2912 176.7799 -62.5788 57.4731 179.7614 57.6598 -58.0056 57.6679 -64.4337 179.9009 -58.0984 179.8001 64.1346 0.0154 -179.8582 179.8354 -0.0382 0.2131 -179.9133 -179.6312 0.2424 -59.7504 -179.9606 59.7958 62.1061 -58.1041 -178.3478 178.2796 58.0694 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 296.2374999999998 AuxInfo=1/0/N:24,23,18,22,16,17,15,21,19,20,12,13,14,5,6,11,7,8,9,10,4,3,2,1/E:(9,10)(12,13)(14,15)(17,18)/CRV:8.3,9.3,10.3,12.3,13.3,19.3,20.3,24.1/rA:58O1NNCCCCCC3C3CCC3C3CCCCC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s2s6;s4;s1s3s4;s2;s11;s9;s9;s12;s3;s15;s3;s13;s14;s19s20;s17;s16;s22;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s12;s12;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s20;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4403813 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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 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 1 1.0880 -2.3035 -2.7112 3.7202 -138.6742 -150.2591 -146.5777 -0.8057 -8.5349 -3.7832 6.4962 -5.0888 -1.4074 -0.8057 -8.5349 -3.7832 153.6382 -42.8210 9.9431 33.6223 0.5814 3.9935 21.2536 1.9938 -17.9229 -26.0766 -14700.8644 -2357.1845 -979.0209 -81.9296 -144.4663 -137.4615 -3.4288 -33.9081 2.0623 -2761.4731 -2636.7865 -604.4079 -79.3920 -43.0330 -23.6765 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.2374999999998 AuxInfo=1/0/N:24,23,18,22,16,17,15,21,19,20,12,13,14,5,6,11,7,8,9,10,4,3,2,1/E:(9,10)(12,13)(14,15)(17,18)/CRV:8.3,9.3,10.3,12.3,13.3,19.3,20.3,24.1/rA:58O1NNCCCCCC3C3CCC3C3CCCCC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s2s6;s4;s1s3s4;s2;s11;s9;s9;s12;s3;s15;s3;s13;s14;s19s20;s17;s16;s22;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s12;s12;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s20;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4027632 0.0882777 0.0792162 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= 284 284 286 287 287 MxSgAt= 58 MxSgA2= 58. 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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 58 58 58 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= 22578 NPrTT= 112234 LenC2= 18088 LenP2D= 54860. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 8.19D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 282 283 284 285 286 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1003.38516947248 -1003.58220039605 -0.197030923575 -1003.76940015161 -0.187199755552 -1000.84186444969 2.927535701920 -1003.52106086112 -2.679196411430 -1003.92574885025 -0.404687989134 -1003.94290817841 -0.017159328159 -1003.94443851096 -0.001530332550 -1003.94515506780 -0.000716556844 -1003.94516588204 -0.000010814241 -1003.94538490505 -0.000219023010 -1003.94539065998 -0.000005754922 -1003.94538806489 0.000002595088 -1003.94539179391 -0.000003729024 -1003.94539193746 -0.000000143546 -1003.94539194299 -0.000000005530 -1003.94539194328 -0.000000000296 -1003.94539194331 -0.000000000023 -1003.94539194328 0.000000000027 -1003.94539194 19 1.000180442900e+03 -6.605022831468e+03 2.465408720502e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306954 IEndB= 306954 NGot= 402653184 MDV= 402458043 LenX= 402458043 LenY= 402362738 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. 4.28052906e-01 -9.06256821e-01 -1.06666010e+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 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.016492669 0.043586399 0.033845320 -0.007445655 0.000341634 0.006833130 -0.022237071 -0.011897749 0.010439316 0.001405385 -0.006868600 -0.002397103 -0.019703351 -0.009007329 0.001325759 -0.007437006 -0.006906616 0.005890068 0.001526922 0.017027349 -0.005969900 0.017868291 0.015595321 -0.000284527 -0.016333469 0.020237288 -0.003058257 0.009952586 -0.018323724 -0.026241724 -0.013736842 0.012995441 -0.006515403 -0.008322049 -0.007658847 -0.000954287 0.008391115 -0.002350125 0.010578751 -0.003650337 -0.010807925 -0.003630661 0.004170893 0.002844985 -0.001077990 -0.005559154 0.006830637 0.008292246 0.002623016 -0.002437886 0.009503073 0.023362459 0.015285694 -0.024939206 0.007678615 -0.001756421 0.004456553 -0.003408911 -0.008315002 -0.003509006 0.006463197 -0.013825619 -0.001108438 0.000098303 0.001649557 -0.005743682 0.010053712 -0.003248283 0.002246733 -0.006357613 -0.001898821 0.000801804 0.000859659 0.004327468 0.002112706 0.006026486 -0.003952099 -0.003353614 -0.001050221 -0.007641160 -0.003168281 0.006152041 0.003730745 -0.001331734 -0.000413691 -0.016258375 0.002847107 -0.005197421 -0.000108207 -0.005566597 0.006557337 0.005855760 0.001158004 -0.006583651 -0.002249790 0.002461429 0.000007688 -0.016120699 0.001967019 0.001434021 0.003869849 0.005330650 0.002401990 0.006309986 -0.000401293 0.003570025 -0.002284100 -0.006993149 0.000057513 0.007997814 0.000972261 -0.007818444 0.005459677 -0.002354719 0.000546930 -0.007949072 0.002645302 -0.003222065 0.002648713 0.007545364 -0.003750892 0.004522258 0.002815365 -0.000231239 0.000534272 -0.007083698 -0.001283299 0.007559441 -0.002874527 0.001340386 -0.003357341 -0.007352521 -0.002704078 0.001047030 -0.011002210 -0.006790604 -0.005322205 0.013260204 0.007263979 -0.003574837 -0.003353497 0.006083809 -0.000784655 0.002658989 -0.003254508 -0.005365385 -0.002836791 0.003107602 -0.006189455 -0.000367003 -0.000314729 0.003205380 0.007279627 0.002428938 -0.006916106 0.003571116 -0.001570909 0.000480867 0.005513618 0.003174054 -0.005843143 -0.003436934 0.006199354 0.004271886 -0.000350523 -0.001871274 0.006570172 -0.002870036 -0.007978615 -0.002394624 0.000402965 0.000928124 -0.003171421 -0.006627167 0.043586399 0.008760052 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1003.97641630376 -1003.97643811388 -0.000021810120 -1003.97661810078 -0.000179986906 -1003.97660795006 0.000010150727 -1003.97661597863 -0.000008028579 -1003.97662068761 -0.000004708979 -1003.97662181212 -0.000001124505 -1003.97662265257 -0.000000840453 -1003.97662267944 -0.000000026866 -1003.97662268164 -0.000000002201 -1003.97662268208 -0.000000000438 -1003.97662268204 0.000000000038 -1003.97662268213 -0.000000000092 -1003.97662268 13 9.986026500452e+02 -6.515575833775e+03 2.421711402668e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306954 IEndB= 306954 NGot= 402653184 MDV= 402458043 LenX= 402458043 LenY= 402362738 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. (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 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 -18.721199 -14.028027 -13.972330 -9.987846 -9.928795 -9.926928 -9.925313 -9.918333 -9.912034 -9.908310 -9.906995 -9.906465 -9.906300 -9.905783 -9.902289 -9.901317 -9.898048 -9.884730 -9.884383 -9.883119 -9.882078 -9.881949 -9.879994 -9.876307 -0.936230 -0.845089 -0.827210 -0.781450 -0.737096 -0.717689 -0.686624 -0.682246 -0.677499 -0.670184 -0.663958 -0.643244 -0.626357 -0.594701 -0.573268 -0.567014 -0.549315 -0.543862 -0.526385 -0.512751 -0.507176 -0.485667 -0.475911 -0.468599 -0.442303 -0.427952 -0.426022 -0.419466 -0.409862 -0.409009 -0.403545 -0.396445 -0.395609 -0.379917 -0.376959 -0.372249 -0.370481 -0.365230 -0.358357 -0.351937 -0.349660 -0.344734 -0.342334 -0.337614 -0.329679 -0.327971 -0.321788 -0.319588 -0.315469 -0.312173 -0.309180 -0.306155 -0.300857 -0.297376 -0.291657 -0.283168 -0.281215 -0.275612 -0.274494 -0.270566 -0.267370 -0.259368 -0.227762 -0.219732 -0.198758 -0.189785 -0.144360 -0.040736 -0.039970 -0.015565 0.069054 0.080304 0.080858 0.086005 0.086993 0.090737 0.093683 0.094363 0.100853 0.107156 0.111715 0.115723 0.117092 0.123359 0.126390 0.128805 0.130678 0.135009 0.137825 0.142967 0.147121 0.148537 0.149623 0.151802 0.152265 0.158508 0.160844 0.165774 0.169520 0.172949 0.178193 0.180109 0.181963 0.184557 0.189452 0.191261 0.196574 0.199265 0.204763 0.207274 0.211924 0.213371 0.217285 0.220709 0.223751 0.227981 0.231619 0.237480 0.241960 0.246541 0.249498 0.254136 0.255557 0.259048 0.262143 0.269255 0.276259 0.278997 0.280935 0.283835 0.290269 0.294252 0.295288 0.305121 0.310374 0.312981 0.320234 0.324464 0.328110 0.330706 0.335338 0.343363 0.344902 0.357581 0.362641 0.365871 0.372988 0.376311 0.378854 0.383777 0.392127 0.392681 0.393763 0.400871 0.412946 0.414486 0.417576 0.418404 0.425677 0.432737 0.435728 0.439023 0.448445 0.454513 0.464237 0.469261 0.472861 0.476469 0.489012 0.495227 0.500778 0.504095 0.516533 0.524986 0.529070 0.541998 0.547601 0.557069 0.558483 0.567082 0.585211 0.589999 0.601186 0.606293 0.620922 0.638570 0.646828 0.659165 0.670617 0.684059 0.698580 0.727931 0.736781 0.747361 0.762440 0.783751 0.825048 0.840137 0.850038 0.857524 0.873897 0.890233 0.894424 0.898514 0.904528 0.914842 0.917621 0.934989 0.948799 0.953368 0.972238 0.972620 0.978987 0.994427 0.997228 1.003662 1.008106 1.016652 1.022345 1.033434 1.041613 1.053086 1.065037 1.073704 1.082571 1.086583 1.094202 1.101712 1.105649 1.110689 1.121858 1.126340 1.143435 1.148696 1.157528 1.166756 1.173599 1.182502 1.201646 1.204439 1.205698 1.225615 1.238884 1.246493 1.255588 1.270676 1.312212 1.319743 1.333539 1.350211 1.370793 1.395027 1.407732 1.448480 1.492384 1.528239 1.578794 1.593287 1.665745 1.806214 22.332388 22.493842 22.505075 22.535253 22.546602 22.554314 22.561961 22.580364 22.596987 22.620362 22.630613 22.637908 22.654571 22.664247 22.680779 22.681519 22.690884 22.696437 22.728047 22.757542 22.786381 31.546117 31.571931 41.608814 29.117118 22.046236 22.049165 15.956700 15.957111 15.958894 15.957561 15.954654 15.957569 15.955510 15.955400 15.956208 15.958310 15.954294 15.954109 15.957804 15.956030 15.957279 15.958938 15.958246 15.958275 15.956062 15.957377 15.957734 2.389268 2.089731 1.656292 1.478974 1.451979 1.348264 1.405705 1.465273 1.517328 1.521134 1.544643 1.611412 1.475581 1.481020 1.405069 1.428495 1.498940 1.448481 1.490945 1.366615 1.174506 1.454485 1.179311 1.151024 1.151888 1.219481 1.139667 0.928539 1.274608 1.161705 1.174724 1.135007 1.129016 1.176708 1.180706 1.227003 1.163369 1.112696 1.139806 1.293646 1.176724 1.276389 1.167562 1.507901 1.215765 1.137829 1.260733 1.295144 1.187130 1.398922 1.201704 1.250216 1.228294 1.260793 1.262139 1.398876 1.326564 1.187976 1.378629 1.223748 1.102914 1.493121 1.138167 1.325470 1.972061 2.277765 1.699160 1.401135 1.447255 2.140618 1.157860 1.189812 1.454178 1.250659 1.278237 1.104020 0.987971 1.125570 1.358964 1.216208 1.133996 1.320263 1.304404 1.197309 1.040898 1.229615 1.224709 1.142695 1.078309 1.178804 1.427987 1.171934 1.165769 1.068728 1.256542 1.318811 1.167799 1.180757 1.301061 1.226226 1.118931 1.164980 0.971046 1.157967 1.334515 1.286043 1.271298 1.240178 1.265079 1.242023 1.306476 1.445375 1.306042 1.377475 1.433831 1.496251 1.392181 1.337799 1.423778 1.370876 1.457577 1.192623 1.368964 1.457443 1.365368 1.532913 1.661780 1.514831 1.287943 1.568516 1.751589 1.546734 1.756824 1.327733 1.598645 1.197596 1.565185 1.476914 1.839607 1.718262 1.678870 1.575833 1.525635 1.861247 1.848336 1.822768 1.641710 1.924613 1.815933 1.915102 1.979870 1.815125 1.800635 1.869438 2.008469 1.828126 2.152361 1.899577 2.221257 2.169654 2.218246 2.110015 2.152248 2.715601 2.109926 2.161460 1.998018 1.900156 2.290387 2.346198 2.562160 2.042482 2.108944 2.357604 1.701606 2.228294 1.996692 1.985754 1.859845 1.767677 1.981003 2.082277 2.288136 2.137921 2.332908 2.747995 1.735086 2.173351 1.976285 2.286657 2.140244 2.725955 2.306017 2.211686 2.251062 2.457753 2.402304 2.627620 2.997914 2.666106 2.487497 2.870370 2.991787 2.929481 2.789597 2.821477 3.022784 2.871231 2.755114 2.850379 2.974345 2.917724 2.948757 2.874975 2.820370 2.809048 2.774315 2.960418 2.968642 2.899830 2.983520 2.852205 2.770017 2.799255 2.604177 2.595810 2.710472 2.627495 2.840239 2.640702 2.627601 2.639768 2.663432 2.635243 2.668067 2.621847 2.637296 2.721064 2.622922 2.676710 2.765853 2.763040 2.807350 2.737514 2.741805 2.745049 2.816409 2.787061 3.038581 2.967014 2.758802 2.902146 2.906032 3.060331 3.207692 3.042110 3.829991 3.499856 3.597059 5.227877 57.406738 57.409282 57.409158 57.406092 57.406157 57.399826 57.406340 57.412035 57.401804 57.403794 57.396386 57.393437 57.391980 57.397265 57.384042 57.388803 57.396565 57.374069 57.384319 57.403122 57.383018 80.071715 80.071457 105.840960 9.986026500452D+02 PT11498.700S 2017-05-31T03:05:51.000+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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S 1.13242 0.85925 0.96591 0.84835 1.20550 1.11572 1.09274 0.40716 0.31670 0.28839 1.15933 0.83088 0.83080 0.72473 0.93488 1.15514 0.94983 0.07760 0.27881 0.06730 1.15915 0.83107 0.81721 0.68396 1.04935 1.03602 1.00626 0.21654 0.19217 0.11617 1.17426 0.81372 0.71908 0.58797 0.87601 0.86674 0.87957 0.00730 -0.07814 -0.02417 1.17422 0.81404 0.71757 0.70457 0.86675 0.93172 0.88841 0.04112 0.24021 0.15889 1.17426 0.81406 0.72282 0.66080 0.89130 0.90996 0.87570 0.13331 0.15301 0.16601 1.17427 0.81406 0.72799 0.66092 0.88827 0.89380 0.87662 0.10698 0.17142 0.11918 1.17427 0.81414 0.73128 0.62867 0.86479 0.92488 0.86865 0.12966 0.19403 0.15337 1.17437 0.81376 0.75197 0.42468 0.89655 0.89936 0.80435 -0.14777 -0.12541 0.11756 1.17447 0.81381 0.78446 0.27065 0.83338 0.85466 0.82188 0.14628 0.13936 0.07462 1.17431 0.81411 0.73541 0.60558 0.83240 0.91529 0.90327 0.04815 0.21127 0.15400 1.17425 0.81415 0.72547 0.60521 0.86886 0.91881 0.89153 0.05268 0.18445 0.15515 1.17431 0.81393 0.75144 0.54003 0.89938 0.93531 0.81339 0.11872 0.09924 0.22941 1.17430 0.81396 0.74813 0.53509 0.91663 0.91969 0.81627 0.23697 0.01865 0.23738 1.17426 0.81420 0.72382 0.60564 0.87334 0.91111 0.88995 0.05976 0.17827 0.14661 1.17426 0.81427 0.73599 0.60882 0.82880 0.87783 0.95524 0.05417 0.14529 0.15580 1.17427 0.81421 0.72672 0.59579 0.87097 0.91394 0.88730 0.05060 0.18603 0.14220 1.17418 0.81425 0.73432 0.70205 0.97018 0.91239 0.83888 0.22689 0.18230 0.13291 1.17437 0.81406 0.75420 0.52745 0.91266 0.91656 0.79762 0.18221 -0.02188 0.20475 1.17437 0.81405 0.75357 0.52928 0.89802 0.92943 0.79838 0.04329 0.11862 0.20755 1.17437 0.81412 0.75398 0.52934 0.89657 0.93145 0.80012 0.04910 0.12105 0.17955 1.17426 0.81426 0.72631 0.58758 0.86816 0.91574 0.89058 0.06029 0.19303 0.13641 1.17421 0.81435 0.72863 0.66114 0.88457 0.92111 0.92492 0.13787 0.20281 0.21971 1.17422 0.81433 0.72674 0.66882 0.89969 0.92238 0.90047 0.18054 0.23239 0.18419 0.51491 0.23322 0.52175 0.26220 0.51818 0.25796 0.51079 0.24518 0.52595 0.28957 0.52233 0.26011 0.52075 0.21818 0.51953 0.28025 0.52196 0.29701 0.52162 0.26621 0.51621 0.26979 0.52281 0.26762 0.52055 0.21891 0.52471 0.22237 0.51910 0.29018 0.51935 0.29201 0.51352 0.23222 0.51988 0.26989 0.51880 0.28663 0.51900 0.28947 0.51775 0.25051 0.51999 0.19253 0.51698 0.24870 0.52098 0.24600 0.52122 0.24962 0.52065 0.24746 0.51946 0.27841 0.51963 0.28029 0.51291 0.24311 0.51523 0.27499 0.51356 0.26683 0.51574 0.27178 0.51638 0.26677 0.51580 0.27314 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 52 53 54 55 56 57 58 O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.232118 -0.009310 -0.107900 0.177671 -0.537517 -0.501242 -0.433506 -0.483716 0.390590 0.086433 -0.393776 -0.390555 -0.375171 -0.417052 -0.376968 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0.49523 0.50078 0.50410 0.51653 0.52499 0.52907 0.54200 0.54760 0.55707 0.55848 0.56708 0.58521 0.59000 0.60119 0.60629 0.62092 0.63857 0.64683 0.65916 0.67062 0.68406 0.69858 0.72793 0.73678 0.74736 0.76244 0.78375 0.82505 0.84014 0.85004 0.85752 0.87390 0.89023 0.89442 0.89851 0.90453 0.91484 0.91762 0.93499 0.94880 0.95337 0.97224 0.97262 0.97899 0.99443 0.99723 1.00366 1.00811 1.01665 1.02234 1.03343 1.04161 1.05309 1.06504 1.07370 1.08257 1.08658 1.09420 1.10171 1.10565 1.11069 1.12186 1.12634 1.14343 1.14870 1.15753 1.16676 1.17360 1.18250 1.20165 1.20444 1.20570 1.22562 1.23888 1.24649 1.25559 1.27068 1.31221 1.31974 1.33354 1.35021 1.37079 1.39503 1.40773 1.44848 1.49238 1.52824 1.57879 1.59329 1.66574 1.80621 22.33239 22.49384 22.50507 22.53525 22.54660 22.55431 22.56196 22.58036 22.59699 22.62036 22.63061 22.63791 22.65457 22.66425 22.68078 22.68152 22.69088 22.69644 22.72805 22.75754 22.78638 31.54612 31.57193 41.60881 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 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[X(C21H34N2O1)] 0.372911 -0.7420748 -1.0901925 @ 0.000030286 0.000060026 0.000030669 -0.000018111 -0.000079080 -0.000012468 -0.000050099 -0.000012471 0.000090678 0.000100547 -0.000003189 0.000007213 -0.000013712 -0.000004077 -0.000006594 -0.000015754 -0.000001747 0.000073174 0.000002772 0.000054157 0.000021004 -0.000004693 0.000014289 0.000000256 -0.000087927 0.000002347 -0.000034598 -0.000016912 -0.000050621 -0.000111925 0.000054662 0.000042705 -0.000035571 -0.000031107 -0.000000243 0.000026371 0.000034295 -0.000001049 0.000011266 0.000010790 0.000006310 -0.000005751 0.000009031 -0.000003734 -0.000023432 0.000026879 0.000045256 -0.000033907 -0.000010468 -0.000004236 0.000024062 -0.000007066 0.000000105 -0.000001775 0.000006294 0.000003056 0.000004893 -0.000001088 0.000004685 -0.000004017 0.000003077 -0.000001368 -0.000005713 0.000006275 0.000002458 -0.000020255 -0.000004883 0.000005752 -0.000007024 0.000004753 -0.000004370 0.000010836 -0.000001569 0.000001624 -0.000003964 0.000014447 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0.000001430 0.000004364 -0.000002067 0.000003391 0.000000986 0.000001750 0.000005074 0.000008104 0.000000370 -0.000001034 -0.000001400 0.000001146 -0.000000408 -0.000003685 -0.000000958 -0.000000935 -0.000003020 -0.000000926 0.000000459 296.2374999999998 AuxInfo=1/0/N:24,23,18,22,16,17,15,21,19,20,12,13,14,5,6,11,7,8,9,10,4,3,2,1/E:(9,10)(12,13)(14,15)(17,18)/CRV:8.3,9.3,10.3,12.3,13.3,19.3,20.3,24.1/rA:58O1NNCCCCCC3C3CCC3C3CCCCC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s2s6;s4;s1s3s4;s2;s11;s9;s9;s12;s3;s15;s3;s13;s14;s19s20;s17;s16;s22;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s12;s12;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s20;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000065996 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 168 C1[X(C21H34N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 296.2374999999998 0 1 AuxInfo=1/0/N:24,23,18,22,16,17,15,21,19,20,12,13,14,5,6,11,7,8,9,10,4,3,2,1/E:(9,10)(12,13)(14,15)(17,18)/CRV:8.3,9.3,10.3,12.3,13.3,19.3,20.3,24.1/rA:58O1NNCCCCCC3C3CCC3C3CCCCC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s2s6;s4;s1s3s4;s2;s11;s9;s9;s12;s3;s15;s3;s13;s14;s19s20;s17;s16;s22;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s12;s12;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s20;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-922.inp" -scrdir="/scratch/" chk=000065996-Freq.chk nprocshared=4 mem=3GB #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 000065996 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000201 0.000038 0.079313 0.022723 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.938893e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2091.2851313212 308 712 308 91 91 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 58 58 58 1.00e+00 60 F C21H34N2O 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 0 0 0 0 0 0 0 296.2374999999998 AuxInfo=1/0/N:24,23,18,22,16,17,15,21,19,20,12,13,14,5,6,11,7,8,9,10,4,3,2,1/E:(9,10)(12,13)(14,15)(17,18)/CRV:8.3,9.3,10.3,12.3,13.3,19.3,20.3,24.1/rA:58O1NNCCCCCC3C3CCC3C3CCCCC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s5;s2s6;s4;s1s3s4;s2;s11;s9;s9;s12;s3;s15;s3;s13;s14;s19s20;s17;s16;s22;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;s12;s12;s13;s14;s15;s15;s16;s16;s17;s17;s18;s18;s18;s19;s20;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4027632 0.0882777 0.0792162 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= 22578 NPrTT= 112234 LenC2= 18088 LenP2D= 54860. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 8.19D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 282 283 284 285 286 MxSgAt= 58 MxSgA2= 58. 1 Closed 1 0 1 -1003.44804592152 -1003.62566358211 -0.177617660586 -1003.74385103288 -0.118187450772 -1002.45564448807 1.288206544803 -1003.84346687996 -1.387822391887 -1003.96238538655 -0.118918506592 -1003.97464953564 -0.012264149087 -1003.97623253635 -0.001583000710 -1003.97646572279 -0.000233186444 -1003.97647419224 -0.000008469449 -1003.97663923977 -0.000165047524 -1003.97664271880 -0.000003479032 -1003.97664026141 0.000002457385 -1003.97664452066 -0.000004259243 -1003.97664476781 -0.000000247154 -1003.97664477438 -0.000000006568 -1003.97664477454 -0.000000000164 -1003.97664477459 -0.000000000050 -1003.97664477 18 9.986025717775e+02 -6.515575751645e+03 2.421711403771e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 307474 IEndB= 307474 NGot= 402653184 MDV= 402457523 LenX= 402457523 LenY= 402362218 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= 58. Will process 59 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111 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= 402652292 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= 680000000 NMat= 177 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= 177 NMatS0= 177 NMatT0= 0 NMatD0= 177 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 177 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 177 vectors produced by pass 0 Test12= 1.97D-14 1.00D-09 XBig12= 3.15D+02 6.85D+00. AX will form 177 AO Fock derivatives at one time. 177 vectors produced by pass 1 Test12= 1.97D-14 1.00D-09 XBig12= 7.53D+01 2.63D+00. 177 vectors produced by pass 2 Test12= 1.97D-14 1.00D-09 XBig12= 3.67D-01 5.28D-02. 175 vectors produced by pass 3 Test12= 1.97D-14 1.00D-09 XBig12= 4.00D-04 3.55D-03. 86 vectors produced by pass 4 Test12= 1.97D-14 1.00D-09 XBig12= 8.95D-09 7.76D-06. 3 vectors produced by pass 5 Test12= 1.97D-14 1.00D-09 XBig12= 7.27D-13 1.04D-07. 2 vectors produced by pass 6 Test12= 1.97D-14 1.00D-09 XBig12= 5.26D-16 1.34D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 797 with 177 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 241.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 284.473 6.016 237.886 -8.610 8.122 200.784 386.105 15.485 421.034 -30.255 38.178 389.434 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12522.100S 2017-05-31T03:58:24.000+02:00 -18.72120 -14.02802 -13.97234 -9.98784 -9.92880 -9.92693 -9.92531 -9.91833 -9.91203 -9.90831 -9.90700 -9.90647 -9.90630 -9.90578 -9.90229 -9.90132 -9.89804 -9.88473 -9.88438 -9.88312 -9.88208 -9.88195 -9.87999 -9.87631 -0.93623 -0.84509 -0.82721 -0.78145 -0.73709 -0.71769 -0.68662 -0.68225 -0.67750 -0.67018 -0.66396 -0.64324 -0.62636 -0.59470 -0.57327 -0.56701 -0.54931 -0.54386 -0.52638 -0.51275 -0.50718 -0.48567 -0.47591 -0.46860 -0.44230 -0.42795 -0.42602 -0.41947 -0.40986 -0.40901 -0.40355 -0.39645 -0.39561 -0.37992 -0.37696 -0.37225 -0.37048 -0.36523 -0.35836 -0.35194 -0.34966 -0.34473 -0.34233 -0.33761 -0.32968 -0.32797 -0.32179 -0.31959 -0.31547 -0.31217 -0.30918 -0.30615 -0.30086 -0.29738 -0.29166 -0.28317 -0.28121 -0.27561 -0.27449 -0.27057 -0.26737 -0.25937 -0.22776 -0.21973 -0.19875 -0.18978 -0.14436 -0.04073 -0.03997 -0.01556 0.06906 0.08031 0.08086 0.08600 0.08699 0.09074 0.09368 0.09436 0.10085 0.10715 0.11171 0.11572 0.11709 0.12336 0.12640 0.12881 0.13068 0.13501 0.13783 0.14297 0.14712 0.14854 0.14962 0.15180 0.15226 0.15851 0.16084 0.16577 0.16952 0.17295 0.17819 0.18011 0.18196 0.18456 0.18945 0.19126 0.19657 0.19926 0.20476 0.20727 0.21192 0.21337 0.21729 0.22071 0.22375 0.22798 0.23162 0.23748 0.24196 0.24654 0.24950 0.25413 0.25556 0.25905 0.26215 0.26926 0.27627 0.27899 0.28093 0.28384 0.29027 0.29425 0.29529 0.30511 0.31038 0.31298 0.32024 0.32446 0.32811 0.33071 0.33533 0.34336 0.34490 0.35758 0.36264 0.36587 0.37299 0.37632 0.37886 0.38378 0.39213 0.39268 0.39377 0.40087 0.41295 0.41448 0.41757 0.41841 0.42568 0.43275 0.43573 0.43903 0.44845 0.45452 0.46424 0.46926 0.47286 0.47648 0.48901 0.49523 0.50078 0.50409 0.51654 0.52498 0.52907 0.54200 0.54760 0.55706 0.55848 0.56709 0.58521 0.59000 0.60119 0.60629 0.62092 0.63857 0.64682 0.65917 0.67061 0.68406 0.69858 0.72793 0.73678 0.74737 0.76244 0.78375 0.82504 0.84013 0.85004 0.85752 0.87390 0.89023 0.89442 0.89851 0.90452 0.91484 0.91762 0.93499 0.94880 0.95337 0.97224 0.97262 0.97899 0.99442 0.99723 1.00366 1.00811 1.01665 1.02235 1.03343 1.04162 1.05308 1.06504 1.07370 1.08257 1.08658 1.09420 1.10171 1.10565 1.11069 1.12186 1.12634 1.14343 1.14869 1.15753 1.16676 1.17360 1.18250 1.20165 1.20444 1.20570 1.22562 1.23888 1.24649 1.25559 1.27068 1.31221 1.31974 1.33354 1.35022 1.37079 1.39503 1.40773 1.44848 1.49239 1.52825 1.57881 1.59330 1.66575 1.80622 22.33239 22.49384 22.50508 22.53525 22.54660 22.55431 22.56196 22.58036 22.59699 22.62036 22.63061 22.63791 22.65457 22.66425 22.68078 22.68152 22.69088 22.69644 22.72805 22.75755 22.78638 31.54612 31.57192 41.60881 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 52 53 54 55 56 57 58 O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.284580 -0.040971 -0.130441 0.151162 -0.525758 -0.468326 -0.403413 -0.452464 0.377078 0.148582 -0.367969 -0.384983 -0.366259 -0.417312 -0.361856 -0.346739 -0.353366 -0.656683 -0.249936 -0.250244 -0.246847 -0.354775 -0.661569 -0.696697 0.237971 0.205876 0.222555 0.243579 0.176413 0.213678 0.252671 0.192539 0.167235 0.206690 0.206407 0.204747 0.254369 0.245614 0.185065 0.185137 0.258383 0.203798 0.189163 0.185905 0.229998 0.274411 0.230271 0.225983 0.223686 0.228252 0.195224 0.194346 0.250634 0.203697 0.215763 0.210223 0.215029 0.209055 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O N N C C C C C C C C C C C C C C C C C C C C C -0.284580 -0.040971 -0.130441 0.151162 -0.081911 -0.002192 -0.013322 -0.007255 0.377078 0.148582 0.005956 0.026171 -0.111890 -0.171697 0.008347 0.115442 0.021702 0.077997 -0.023953 -0.026558 -0.018595 0.034795 0.008524 -0.062391 -0.00014 3.69722406e-01 7.07941121e-01 1.11370292e+00 2.84473160e+02 6.01636562e+00 2.37886012e+02 -8.60969276e+00 8.12202522e+00 2.00784276e+02 -10.1770 -5.8436 -3.9939 -2.2371 -0.6985 -0.1262 12.0036 26.5783 37.4699 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.9175 25.8033 37.1386 43.1941 46.9960 50.0354 60.2145 75.1314 86.5600 102.7888 104.4326 113.8364 131.8137 142.6568 151.5244 178.2650 192.2401 203.5130 214.4675 223.3904 233.1785 244.0885 283.8985 295.4652 301.1730 320.7774 342.5653 357.1342 383.7365 404.7970 409.1541 414.8764 440.0179 455.3708 472.9124 491.4352 528.5158 560.8542 579.1471 613.4708 619.3674 669.1309 706.9661 709.4495 723.7989 742.4018 753.5578 763.1116 772.1302 780.1562 792.5753 829.8421 854.5096 879.3474 887.9605 892.2634 905.2452 924.5491 938.8413 977.2942 984.3865 987.1381 989.3150 995.5105 1003.0860 1011.5034 1021.0664 1035.4812 1041.7590 1058.2599 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