Gaussian 09 GINC-KIMIK2031 CBGUSER 000173853 EM64L-G09RevD.01 23-Sep-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 399.3044095999997 0 1 AuxInfo=1/0/N:16,14,26,27,22,24,11,15,12,13,9,10,21,25,23,28,18,17,19,20,29,2,3,4,7,6,8,5,1/E:(9,10)(11,12)(22,23,24)/CRV:3.3,4.3,5.3,6.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:53SFFFONNNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s6;s7s9;s7s10;s11;s8s14;s7;s8;s8;s1s17;s1s18;s17;s18;s21;s19;s20;s23s24;s22;s5s25s27;s2s3s4s23;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s21;s22;s24;s25;s26;s27;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17501.inp" -scrdir="/scratch/" chk=000173853.chk nprocshared=4 mem=7500MB #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 000173853 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 32 19 19 19 16 14 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 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 1 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 16 17 17 18 18 19 20 21 21 22 22 23 23 24 24 25 25 26 27 27 19 20 29 29 29 28 53 9 10 11 12 13 16 15 17 18 12 30 31 13 32 33 14 34 35 36 37 38 39 15 40 41 42 43 44 45 46 19 21 20 22 24 25 23 47 27 48 26 29 26 49 28 50 51 28 52 1.7817 1.7817 1.366 1.366 1.3649 1.36 0.9727 1.468 1.468 1.4616 1.468 1.4681 1.4615 1.4687 1.4178 1.418 1.5325 1.0985 1.094 1.5327 1.0968 1.0985 1.5318 1.098 1.0968 1.0968 1.0988 1.0987 1.0968 1.5283 1.0959 1.0957 1.0964 1.0896 1.0956 1.096 1.0956 1.409 1.4121 1.4089 1.4121 1.4063 1.4063 1.3977 1.0865 1.3976 1.0846 1.3864 1.4914 1.3908 1.0882 1.3909 1.0888 1.086 1.3866 1.0868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 28 9 9 10 12 12 13 15 15 17 6 6 6 12 12 30 6 6 6 13 13 32 6 6 6 14 14 34 7 7 7 9 9 36 7 7 7 10 10 38 11 11 11 15 15 40 8 8 8 14 14 42 7 7 7 44 44 45 8 8 19 8 8 20 1 1 17 1 1 18 17 17 23 18 18 27 21 21 26 19 19 26 20 20 28 23 23 24 22 22 28 5 5 25 2 2 2 3 3 4 1 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 20 53 10 11 11 13 16 16 17 18 18 12 30 31 30 31 31 13 32 33 32 33 33 14 34 35 34 35 35 9 36 37 36 37 37 10 38 39 38 39 39 15 40 41 40 41 41 14 42 43 42 43 43 44 45 46 45 46 46 19 21 21 20 22 22 17 24 24 18 25 25 23 47 47 27 48 48 26 29 29 26 49 49 28 50 50 24 51 51 28 52 52 25 27 27 3 4 23 4 23 23 101.8157 108.9209 110.4155 110.8035 110.7967 110.4461 110.8081 110.8014 117.4177 117.4058 125.0953 110.8307 111.041 111.6212 109.6885 105.942 107.5383 110.8506 109.7379 110.9193 108.2111 109.6664 107.3528 111.9537 110.8026 109.8888 108.8498 108.9657 106.1972 110.8588 109.7001 110.882 108.36 109.6288 107.3112 110.8781 110.8896 109.7675 109.5693 108.325 107.3098 114.5979 111.2592 106.7987 109.0938 110.8423 103.6868 110.7119 110.9732 115.3311 110.9983 105.3748 103.115 110.5373 112.2451 110.5377 108.3307 106.6569 108.336 121.0155 121.9804 116.9828 121.0124 121.9736 116.9926 122.4251 116.771 120.7832 122.428 116.7708 120.7811 121.9827 121.4922 116.5166 121.9777 123.0783 114.8429 119.9845 119.9919 120.023 120.7436 120.8101 118.4463 120.7451 120.4755 118.7794 119.5115 121.3719 119.1163 119.9879 119.2364 120.7711 120.2224 120.2729 119.5043 105.105 105.5501 113.6328 105.5499 113.5961 112.6297 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 19 19 53 53 10 10 10 11 11 11 9 9 9 11 11 11 9 9 9 10 10 10 13 13 13 16 16 16 12 12 12 16 16 16 12 12 12 13 13 13 17 17 17 18 18 18 15 15 18 18 15 15 17 17 6 6 6 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 6 6 6 34 34 34 35 35 35 11 11 11 40 40 40 41 41 41 8 8 21 21 8 8 19 19 8 8 22 22 8 8 20 20 1 1 17 17 1 1 18 18 17 17 47 47 18 18 48 48 21 21 29 29 21 21 21 26 26 26 19 19 49 49 20 20 50 50 22 22 52 52 1 1 1 1 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 19 19 20 20 28 28 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 15 15 15 15 15 15 17 17 17 17 18 18 18 18 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 24 24 24 24 25 25 25 25 23 23 23 23 27 27 27 27 26 26 26 26 29 29 29 29 29 29 26 26 26 26 28 28 28 28 28 28 28 28 17 24 18 25 25 27 12 30 31 12 30 31 13 32 33 13 32 33 14 34 35 14 34 35 9 36 37 9 36 37 10 38 39 10 38 39 44 45 46 44 45 46 14 42 43 14 42 43 19 21 19 21 20 22 20 22 7 36 37 7 36 37 7 36 37 7 38 39 7 38 39 7 38 39 15 40 41 15 40 41 15 40 41 8 42 43 8 42 43 8 42 43 1 24 1 24 23 47 23 47 1 25 1 25 27 48 27 48 26 49 26 49 28 50 28 50 26 29 26 29 28 52 28 52 24 51 24 51 2 3 4 2 3 4 23 51 23 51 5 27 5 27 5 25 5 25 18.5493 -163.0906 -18.5464 163.0719 -179.9989 -0.2607 -56.82 65.3602 -174.6545 -179.9599 -57.7797 62.2056 56.7732 176.2421 -65.3085 179.9171 -60.614 57.8354 -62.6984 59.0224 176.0724 174.3822 -63.897 53.1529 -56.7074 -176.342 65.3066 -179.8777 60.4877 -57.8638 56.6603 -65.2964 176.307 179.8345 57.8778 -60.5188 -177.4473 61.4831 -59.5936 59.5877 -61.4819 177.4415 -66.3704 57.3555 174.119 116.7373 -119.5367 -2.7733 162.348 -19.3791 -21.0243 157.2486 -162.3446 19.3912 21.0273 -157.2369 57.0323 177.4664 -65.711 -65.9337 54.5004 171.323 178.2767 -61.2893 55.5334 -56.9372 65.788 -177.4438 -177.3181 -54.593 62.1753 65.8732 -171.4016 -54.6333 -57.9782 66.3647 178.8635 179.1863 -56.4708 56.028 63.7825 -171.8747 -59.3758 -57.6971 178.5914 67.6379 176.8199 53.1084 -57.845 63.26 -60.4515 -171.4049 -2.0608 179.6435 179.5831 1.2874 -179.4035 -0.4986 -1.0644 177.8404 2.0564 -179.6255 -179.5961 -1.278 179.3721 3.2185 1.0416 -175.112 -179.1482 0.8884 -0.7594 179.2772 179.1768 -0.8743 0.7668 -179.2843 0.2855 -179.9858 -178.6708 1.0579 -0.2662 -179.484 176.1825 -3.0352 0.2994 -179.9214 -179.4292 0.35 -179.7343 -59.633 60.3027 -0.0057 120.0956 -119.9687 -0.0648 -179.849 179.8995 0.1153 179.7933 0.0531 -0.1565 -179.8967 179.9591 -0.3009 -0.8353 178.9047 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 313 318 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 53 53 53 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= 25651 NPrTT= 129966 LenC2= 20972 LenP2D= 63625. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 346 RedAO= T EigKep= 3.57D-04 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 313 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00071 0.00337 0.00393 0.00458 0.00661 0.00875 0.00881 0.00941 0.01080 0.01145 0.01294 0.01591 0.01713 0.01731 0.01777 0.01782 0.01892 0.01984 0.02032 0.02046 0.02059 0.02083 0.02102 0.02139 0.02181 0.02190 0.02206 0.02228 0.02240 0.02301 0.02332 0.02509 0.02824 0.03895 0.04389 0.04586 0.04626 0.04818 0.04844 0.05043 0.05457 0.05608 0.05706 0.05801 0.06160 0.06166 0.07085 0.07527 0.07710 0.08171 0.08877 0.08993 0.09015 0.09036 0.09102 0.09440 0.09610 0.09625 0.10328 0.11113 0.12077 0.12630 0.12892 0.12999 0.14408 0.15617 0.15708 0.15901 0.15962 0.15993 0.16002 0.16007 0.16013 0.16039 0.16055 0.16299 0.16471 0.18686 0.20347 0.21312 0.21429 0.22179 0.22520 0.22781 0.22938 0.23105 0.23278 0.23689 0.23886 0.24022 0.24457 0.24614 0.24771 0.25003 0.25518 0.25778 0.26857 0.27424 0.27873 0.29202 0.30021 0.30774 0.32394 0.33171 0.33625 0.33831 0.33835 0.33855 0.33869 0.33939 0.34023 0.34037 0.34056 0.34081 0.34101 0.34163 0.34174 0.34240 0.34296 0.34455 0.34623 0.34914 0.34988 0.34999 0.35122 0.35274 0.35316 0.35616 0.35696 0.36109 0.36186 0.36645 0.36950 0.38387 0.39585 0.39702 0.41186 0.41282 0.41761 0.43318 0.44178 0.44931 0.45421 0.45980 0.46319 0.46870 0.47221 0.47658 0.49136 0.51585 0.52621 0.52965 0.54207 RFO step: Lambda=-1.18676157D-07. 1 2 0.00109459 0.00000050 0.00000050 0.00000045 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 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 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 3.46082 3.47163 2.67320 2.68224 2.70352 2.65852 1.86889 2.80461 2.80663 2.80405 2.79840 2.80114 2.78626 2.80664 2.68173 2.71130 2.90574 2.11477 2.08947 2.90487 2.08942 2.11349 2.92157 2.11218 2.09051 2.09103 2.11939 2.11834 2.09047 2.92191 2.09298 2.08957 2.09739 2.08208 2.08804 2.11742 2.08825 2.69682 2.68161 2.68750 2.68046 2.66086 2.65490 2.66884 2.06427 2.66711 2.06589 2.66915 2.83190 2.66604 2.06809 2.67026 2.06625 2.06571 2.67046 2.07334 1.70129 1.93524 1.92510 1.97482 1.97782 1.93130 1.96394 1.96443 2.08200 2.08585 2.09075 1.92865 1.93892 1.90776 1.89863 1.90600 1.88306 1.92293 1.89504 1.94880 1.90983 1.89687 1.88984 1.95760 1.95131 1.88628 1.90792 1.89104 1.86636 1.92616 1.89741 1.94708 1.91051 1.89799 1.88401 1.92801 1.94692 1.89651 1.89598 1.91063 1.88512 1.94322 1.92707 1.90361 1.88122 1.94634 1.86066 1.96244 1.94610 1.87424 1.93910 1.84830 1.88827 1.91407 1.97903 1.91497 1.88405 1.88481 1.88434 2.10671 2.12167 2.05480 2.10616 2.12799 2.04886 2.07980 2.08325 2.11769 2.07872 2.07392 2.12982 2.10456 2.09654 2.08201 2.11784 2.09328 2.07203 2.11513 2.07752 2.09000 2.10231 2.08434 2.09629 2.08385 2.11641 2.08286 2.07088 2.10647 2.10581 2.09190 2.08604 2.10508 2.03498 2.15513 2.09306 1.86157 1.84058 1.97359 1.83485 1.97212 1.96963 0.63688 -2.57886 -0.61183 2.56993 -3.11710 0.02035 -1.00892 1.10019 -3.10696 3.03827 -1.13580 0.94024 1.01009 3.10137 -1.09949 -3.03874 -0.94746 1.13485 -1.40348 0.74682 2.79625 2.67139 -1.46149 0.58794 -0.99976 -3.09528 1.11231 3.06900 0.97348 -1.10211 1.00537 -1.10530 3.10160 -3.06367 1.10885 -0.96744 -3.07772 1.09816 -1.01018 1.00886 -1.09845 3.07640 -1.08825 1.10296 -3.11454 2.29018 -1.80179 0.26390 2.73064 -0.40739 -0.64847 2.49669 -2.70462 0.45781 0.67501 -2.44574 1.00194 3.08956 -1.13914 -1.13100 0.95662 3.01110 3.10103 -1.09454 0.95994 -1.00808 1.13265 -3.09580 -3.09037 -0.94965 1.10509 1.13234 -3.01012 -0.95539 -1.05379 1.03519 3.07423 3.05487 -1.13934 0.89970 1.02688 3.11586 -1.12829 -1.13494 2.95323 0.90687 3.03227 0.83725 -1.20911 0.99569 -1.19933 3.03749 -0.10627 3.11098 3.03189 -0.03404 3.13551 -0.02012 -0.00262 3.12494 0.05965 -3.12345 -3.10186 -0.00178 -3.12483 0.02526 0.03695 -3.09614 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0.00001 -0.00010 0.00008 0.00001 0.00005 -0.00006 0.00007 -0.00009 0.00002 0.00005 -0.00007 0.00002 0.00005 -0.00006 0.00001 -0.00010 0.00001 0.00009 -0.00001 0.00001 0.00000 -0.00003 0.00006 -0.00003 0.00002 -0.00013 -0.00029 0.00018 -0.00007 0.00031 -0.00002 -0.00011 0.00003 0.00005 -0.00077 -0.00090 -0.00028 -0.00027 -0.00026 -0.00013 -0.00013 -0.00012 0.00021 0.00016 0.00014 0.00016 0.00010 0.00008 -0.00054 -0.00026 -0.00025 -0.00036 -0.00008 -0.00007 0.00014 0.00009 0.00011 0.00012 0.00007 0.00009 -0.00032 -0.00040 -0.00037 -0.00031 -0.00040 -0.00036 -0.00003 0.00000 0.00002 -0.00009 -0.00006 -0.00004 -0.00056 -0.00053 -0.00056 0.00047 0.00051 0.00047 0.00056 0.00098 -0.00044 -0.00002 -0.00057 -0.00079 0.00045 0.00023 0.00014 0.00013 0.00013 0.00020 0.00018 0.00018 0.00012 0.00010 0.00010 0.00007 0.00015 0.00009 0.00010 0.00018 0.00011 0.00011 0.00019 0.00012 0.00053 0.00046 0.00059 0.00027 0.00020 0.00033 0.00019 0.00012 0.00025 -0.00087 -0.00092 -0.00073 -0.00066 -0.00071 -0.00052 -0.00086 -0.00091 -0.00072 0.00024 0.00034 -0.00016 -0.00006 -0.00031 -0.00023 0.00010 0.00017 -0.00025 -0.00027 -0.00004 -0.00006 0.00019 0.00012 -0.00003 -0.00009 0.00012 -0.00003 0.00003 -0.00012 0.00002 0.00001 0.00004 0.00003 -0.00010 -0.00011 -0.00017 -0.00019 0.00013 0.00011 0.00019 0.00017 0.00006 0.00017 0.00007 0.00019 -0.00040 -0.00065 -0.00024 -0.00042 -0.00067 -0.00026 -0.00002 -0.00014 0.00013 0.00001 -0.00006 0.00006 -0.00005 0.00007 -0.00001 -0.00014 0.00001 -0.00012 3.46079 3.47158 2.67359 2.68223 2.70309 2.65848 1.86891 2.80464 2.80661 2.80409 2.79841 2.80102 2.78625 2.80658 2.68186 2.71150 2.90571 2.11480 2.08945 2.90487 2.08942 2.11353 2.92169 2.11220 2.09048 2.09103 2.11942 2.11840 2.09050 2.92196 2.09294 2.08955 2.09739 2.08206 2.08804 2.11745 2.08825 2.69681 2.68164 2.68749 2.68041 2.66087 2.65490 2.66882 2.06425 2.66711 2.06588 2.66914 2.83199 2.66605 2.06811 2.67026 2.06626 2.06569 2.67048 2.07334 1.70123 1.93525 1.92496 1.97491 1.97775 1.93137 1.96391 1.96442 2.08195 2.08588 2.09055 1.92853 1.93889 1.90778 1.89872 1.90604 1.88307 1.92298 1.89502 1.94878 1.90977 1.89691 1.88984 1.95758 1.95143 1.88608 1.90808 1.89091 1.86641 1.92623 1.89734 1.94709 1.91055 1.89793 1.88402 1.92804 1.94694 1.89651 1.89601 1.91057 1.88508 1.94312 1.92692 1.90369 1.88130 1.94631 1.86080 1.96242 1.94614 1.87440 1.93911 1.84823 1.88814 1.91408 1.97897 1.91498 1.88405 1.88484 1.88435 2.10665 2.12179 2.05474 2.10607 2.12804 2.04890 2.07987 2.08315 2.11771 2.07880 2.07390 2.12976 2.10457 2.09644 2.08209 2.11785 2.09333 2.07197 2.11520 2.07743 2.09001 2.10236 2.08426 2.09631 2.08390 2.11635 2.08287 2.07079 2.10648 2.10591 2.09189 2.08605 2.10508 2.03495 2.15520 2.09302 1.86159 1.84045 1.97330 1.83503 1.97205 1.96994 0.63685 -2.57898 -0.61180 2.56998 -3.11787 0.01945 -1.00920 1.09992 -3.10722 3.03814 -1.13593 0.94012 1.01031 3.10153 -1.09936 -3.03859 -0.94736 1.13493 -1.40403 0.74656 2.79600 2.67103 -1.46157 0.58787 -0.99962 -3.09520 1.11242 3.06912 0.97355 -1.10202 1.00505 -1.10570 3.10123 -3.06397 1.10846 -0.96780 -3.07775 1.09816 -1.01016 1.00877 -1.09851 3.07636 -1.08882 1.10243 -3.11510 2.29065 -1.80129 0.26437 2.73120 -0.40640 -0.64891 2.49667 -2.70519 0.45702 0.67546 -2.44551 1.00208 3.08969 -1.13902 -1.13081 0.95680 3.01128 3.10114 -1.09444 0.96005 -1.00800 1.13280 -3.09571 -3.09027 -0.94947 1.10520 1.13245 -3.00993 -0.95526 -1.05326 1.03565 3.07482 3.05514 -1.13914 0.90003 1.02707 3.11598 -1.12804 -1.13580 2.95231 0.90614 3.03161 0.83654 -1.20963 0.99483 -1.20024 3.03677 -0.10603 3.11133 3.03173 -0.03410 3.13521 -0.02035 -0.00252 3.12511 0.05941 -3.12372 -3.10190 -0.00184 -3.12465 0.02538 0.03693 -3.09623 -3.01648 0.10131 0.04921 -3.11618 3.06787 -0.06109 -0.03231 3.12193 0.02465 -3.08157 -3.10310 0.07387 -0.03753 3.12369 3.09573 -0.02623 -0.01019 3.12565 3.09577 -0.05157 -2.66787 -0.55124 1.52805 0.50858 2.62521 -1.57868 -0.02631 3.12103 3.13924 0.00340 -3.11380 0.03191 0.01540 -3.12208 -3.13495 0.00223 -0.01321 3.12397 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000147 0.000014 0.004787 0.001095 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.914615e-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 1 1 2 3 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 16 17 17 18 18 19 20 21 21 22 22 23 23 24 24 25 25 26 27 27 19 20 29 29 29 28 53 9 10 11 12 13 16 15 17 18 12 30 31 13 32 33 14 34 35 36 37 38 39 15 40 41 42 43 44 45 46 19 21 20 22 24 25 23 47 27 48 26 29 26 49 28 50 51 28 52 1.8314 1.8371 1.4146 1.4194 1.4306 1.4068 0.989 1.4841 1.4852 1.4838 1.4809 1.4823 1.4744 1.4852 1.4191 1.4348 1.5377 1.1191 1.1057 1.5372 1.1057 1.1184 1.546 1.1177 1.1063 1.1065 1.1215 1.121 1.1062 1.5462 1.1076 1.1058 1.1099 1.1018 1.1049 1.1205 1.1051 1.4271 1.419 1.4222 1.4184 1.4081 1.4049 1.4123 1.0924 1.4114 1.0932 1.4125 1.4986 1.4108 1.0944 1.413 1.0934 1.0931 1.4131 1.0972 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 28 9 9 10 12 12 13 15 15 17 6 6 6 12 12 30 6 6 6 13 13 32 6 6 6 14 14 34 7 7 7 9 9 36 7 7 7 10 10 38 11 11 11 15 15 40 8 8 8 14 14 42 7 7 7 44 44 45 8 8 19 8 8 20 1 1 17 1 1 18 17 17 23 18 18 27 21 21 26 19 19 26 20 20 28 23 23 24 22 22 28 5 5 25 2 2 2 3 3 4 1 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 20 53 10 11 11 13 16 16 17 18 18 12 30 31 30 31 31 13 32 33 32 33 33 14 34 35 34 35 35 9 36 37 36 37 37 10 38 39 38 39 39 15 40 41 40 41 41 14 42 43 42 43 43 44 45 46 45 46 46 19 21 21 20 22 22 17 24 24 18 25 25 23 47 47 27 48 48 26 29 29 26 49 49 28 50 50 24 51 51 28 52 52 25 27 27 3 4 23 4 23 23 97.4765 110.8813 110.3001 113.1491 113.3208 110.6555 112.5256 112.5536 119.2896 119.5105 119.791 110.5035 111.0917 109.3067 108.7836 109.206 107.8915 110.1756 108.5778 111.6579 109.4254 108.6826 108.28 112.1623 111.802 108.0759 109.3158 108.3483 106.9345 110.361 108.7135 111.5595 109.4642 108.7468 107.9457 110.4666 111.5501 108.6619 108.6314 109.471 108.0097 111.3385 110.4132 109.0686 107.7859 111.5172 106.6077 112.4397 111.5034 107.3859 111.1022 105.8999 108.1897 109.6679 113.3899 109.7199 107.9481 107.9916 107.965 120.7055 121.5627 117.7315 120.674 121.9246 117.3912 119.1638 119.3613 121.3345 119.1017 118.827 122.0295 120.5822 120.1228 119.2902 121.3433 119.9362 118.7187 121.1879 119.0331 119.748 120.4536 119.4237 120.1088 119.3956 121.2615 119.339 118.6528 120.6921 120.6542 119.8572 119.521 120.6121 116.596 123.4801 119.9235 106.6601 105.4572 113.0786 105.1294 112.9941 112.8517 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 19 19 53 53 10 10 10 11 11 11 9 9 9 11 11 11 9 9 9 10 10 10 13 13 13 16 16 16 12 12 12 16 16 16 12 12 12 13 13 13 17 17 17 18 18 18 15 15 18 18 15 15 17 17 6 6 6 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 6 6 6 34 34 34 35 35 35 11 11 11 40 40 40 41 41 41 8 8 21 21 8 8 19 19 8 8 22 22 8 8 20 20 1 1 17 17 1 1 18 18 17 17 47 47 18 18 48 48 21 21 29 29 21 21 21 26 26 26 19 19 49 49 20 20 50 50 22 22 52 1 1 1 1 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 19 19 20 20 28 28 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 15 15 15 15 15 15 17 17 17 17 18 18 18 18 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 24 24 24 24 25 25 25 25 23 23 23 23 27 27 27 27 26 26 26 26 29 29 29 29 29 29 26 26 26 26 28 28 28 28 28 28 28 17 24 18 25 25 27 12 30 31 12 30 31 13 32 33 13 32 33 14 34 35 14 34 35 9 36 37 9 36 37 10 38 39 10 38 39 44 45 46 44 45 46 14 42 43 14 42 43 19 21 19 21 20 22 20 22 7 36 37 7 36 37 7 36 37 7 38 39 7 38 39 7 38 39 15 40 41 15 40 41 15 40 41 8 42 43 8 42 43 8 42 43 1 24 1 24 23 47 23 47 1 25 1 25 27 48 27 48 26 49 26 49 28 50 28 50 26 29 26 29 28 52 28 52 24 51 24 51 2 3 4 2 3 4 23 51 23 51 5 27 5 27 5 25 5 36.4904 -147.758 -35.0554 147.2462 -178.5965 1.1659 -57.807 63.0363 -178.0155 174.0801 -65.0765 53.8716 57.8741 177.6956 -62.9964 -174.1071 -54.2857 65.0224 -80.4136 42.7897 160.2132 153.0595 -83.7372 33.6863 -57.282 -177.3468 63.7307 175.841 55.7763 -63.1463 57.6035 -63.3288 177.7084 -175.5351 63.5326 -55.4302 -176.3403 62.9198 -57.879 57.8035 -62.9363 176.2648 -62.3524 63.1948 -178.4498 131.2176 -103.2352 15.1202 156.4542 -23.3416 -37.1544 143.0499 -154.9634 26.2309 38.6753 -140.1304 57.4067 177.0186 -65.2682 -64.8016 54.8103 172.5235 177.6757 -62.7124 55.0007 -57.7585 64.8962 -177.3763 -177.0654 -54.4107 63.3168 64.8781 -172.4671 -54.7397 -60.3778 59.312 176.1403 175.031 -65.2793 51.549 58.8357 178.5255 -64.6462 -65.0271 169.2076 51.9597 173.7362 47.9709 -69.277 57.0486 -68.7167 174.0354 -6.0889 178.2463 173.7145 -1.9503 179.6517 -1.1526 -0.1499 179.0459 3.4179 -178.9605 -177.7237 -0.1021 -179.0397 1.4472 2.1172 -177.3959 -172.8385 5.8065 2.818 -178.537 175.7745 -3.5007 -1.8534 178.8714 1.4177 -176.5543 -177.7847 4.2433 -2.1578 178.9682 177.3611 -1.5129 -0.587 179.0766 177.3706 -2.9657 -152.8348 -31.5463 87.565 29.1634 150.4519 -90.4368 -1.5063 178.8299 179.858 0.1943 -178.404 1.8246 0.8853 -178.8861 -179.6188 0.136 -0.7573 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 399.3044095999997 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0.1939 -1.5888 5.3724 -184.4771 -185.6191 -170.9682 -5.3357 17.2025 -1.5819 -4.1223 -5.2643 9.3866 -5.3357 17.2025 -1.5819 -144.1719 56.5578 -39.0404 13.9961 -85.8159 -14.5172 1.3353 -2.2031 -35.2522 -18.9206 -12727.5767 -5122.6750 -1242.5706 6.3814 341.4519 134.1800 84.9993 -17.9137 100.5390 -2962.4196 -2202.0657 -958.3872 52.2172 164.7410 89.8525 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 399.3044095999997 AuxInfo=1/0/N:16,14,26,27,22,24,11,15,12,13,9,10,21,25,23,28,18,17,19,20,29,2,3,4,7,6,8,5,1/E:(9,10)(11,12)(22,23,24)/CRV:3.3,4.3,5.3,6.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:53SFFFONNNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s6;s7s9;s7s10;s11;s8s14;s7;s8;s8;s1s17;s1s18;s17;s18;s21;s19;s20;s23s24;s22;s5s25s27;s2s3s4s23;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s21;s22;s24;s25;s26;s27;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1965483 0.0892407 0.0692266 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= 325 325 325 325 325 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 25651 NPrTT= 129966 LenC2= 20770 LenP2D= 62565. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 346 RedAO= T EigKep= 4.02D-04 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 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= 325 325 325 325 325 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1749.39332509271 -1749.49998374482 -0.106658652104 -1749.85353191650 -0.353548171684 -1749.83060289306 0.022929023438 -1749.90721873180 -0.076615838736 -1749.91149409684 -0.004275365048 -1749.91164779781 -0.000153700968 -1749.91172509065 -0.000077292839 -1749.91173270159 -0.000007610938 -1749.91162546397 0.000107237622 -1749.91163813581 -0.000012671845 -1749.91163584101 0.000002294804 -1749.91163859010 -0.000002749091 -1749.91163860779 -0.000000017690 -1749.91163860953 -0.000000001742 -1749.91163860960 -0.000000000071 -1749.91163860962 -0.000000000015 -1749.91163861 17 1.744149785232e+03 -1.019641478593e+04 3.658213683488e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 381956 IEndB= 381956 NGot= 983040000 MDV= 982794747 LenX= 982794747 LenY= 982674590 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. -2.01767410e+00 7.62890078e-02 -6.25063239e-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 52 53 16 9 9 9 8 7 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 0.000147582 -0.011303762 0.024531087 0.034346755 -0.011052145 0.022140601 0.002631296 -0.005785360 -0.047422633 -0.014881997 0.046253529 0.008196000 -0.012018225 -0.029744236 0.013733204 0.000955999 -0.004668900 -0.004436915 -0.003482600 0.005659000 0.002913767 -0.003950357 0.009024617 -0.008202244 -0.012408240 -0.004734092 -0.009446024 -0.008238337 -0.008771735 -0.004455054 0.006273119 -0.005783285 -0.009555918 0.004542514 0.008229453 0.008107300 0.006004669 0.005292780 0.008879654 0.011023232 0.010090566 0.007007429 0.003936439 0.012660875 0.000011759 -0.004871896 0.008439936 0.005734500 -0.008302150 -0.000835128 -0.009486263 0.003346998 -0.001664784 -0.001873050 0.012261720 -0.002706664 0.004257626 -0.015414662 -0.006343484 -0.008858967 -0.003175006 0.008846826 -0.009692649 -0.000466841 -0.000520623 -0.007124350 0.001627537 0.000364271 -0.000627410 -0.007374966 -0.005950679 0.001260992 0.010671928 -0.004760721 0.011652412 0.014140148 -0.004743516 0.010348060 0.002930150 0.013011783 -0.006986227 0.008004606 0.011721102 -0.000379816 -0.017516727 -0.020338033 0.012183478 -0.001003688 0.011116291 0.007274037 0.007306951 -0.000410507 -0.003768256 0.004227828 -0.005097289 0.001353155 -0.002055992 0.010047286 0.008455788 0.002146906 0.012386668 0.007931266 -0.000305418 -0.006588830 0.002163455 -0.003890194 0.005336524 -0.001749155 0.002272727 -0.010952939 -0.009337029 0.002087370 -0.011754331 -0.007611981 -0.005162434 0.000481719 0.004337967 -0.003443506 0.005058603 -0.004357713 0.007475196 -0.000784137 0.002830150 0.008408299 0.002309438 -0.003803903 -0.006756480 -0.012322520 0.003617575 -0.002695483 -0.002189178 0.005391588 -0.002626367 -0.011546487 -0.009661908 -0.000893906 0.005236699 -0.003814609 -0.005054716 0.002031030 -0.003320742 0.003338083 0.006760393 -0.000260044 -0.002146138 -0.004532082 0.002465991 0.001038082 -0.003274081 0.002412087 0.004893879 0.001092853 0.001130097 -0.005456176 0.000300923 -0.005137705 -0.012447510 -0.002593637 -0.008950459 0.047422633 0.009896402 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1749.94164908925 -1749.94165605336 -0.000006964101 -1749.94165696253 -0.000000909178 -1749.94175077528 -0.000093812742 -1749.94175950678 -0.000008731501 -1749.94175765669 0.000001850089 -1749.94175990239 -0.000002245701 -1749.94175995162 -0.000000049235 -1749.94175995201 -0.000000000383 -1749.94175995213 -0.000000000125 -1749.94175995213 0.000000000000 -1749.94175995 11 1.742393587135e+03 -1.008823843340e+04 3.605425900589e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 381956 IEndB= 381956 NGot= 983040000 MDV= 982794747 LenX= 982794747 LenY= 982674590 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 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V V V V V V V V V V V V -88.111084 -24.301578 -24.300865 -24.292958 -18.801278 -14.044837 -13.989709 -13.988208 -10.148460 -9.978197 -9.972764 -9.962381 -9.956986 -9.952296 -9.946159 -9.939147 -9.930664 -9.929165 -9.927886 -9.923165 -9.922221 -9.919434 -9.919009 -9.918379 -9.918272 -9.915648 -9.915249 -9.910905 -9.903873 -7.712498 -5.735507 -5.730944 -5.721582 -1.182338 -1.109811 -1.100281 -0.978743 -0.896411 -0.857269 -0.820545 -0.808386 -0.794826 -0.757124 -0.716762 -0.714764 -0.708618 -0.689022 -0.681436 -0.664270 -0.653072 -0.625191 -0.615047 -0.590697 -0.580763 -0.574140 -0.568086 -0.557638 -0.547299 -0.532932 -0.516389 -0.509111 -0.508391 -0.495369 -0.488546 -0.473732 -0.459590 -0.447369 -0.441508 -0.436779 -0.423145 -0.419633 -0.418669 -0.410459 -0.409524 -0.405728 -0.402398 -0.392809 -0.385999 -0.384690 -0.384058 -0.380554 -0.376980 -0.370163 -0.365243 -0.363815 -0.355163 -0.352705 -0.351061 -0.349747 -0.345805 -0.338322 -0.337678 -0.332001 -0.329790 -0.325819 -0.320676 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7.499691 22.229570 22.298947 22.413235 22.483698 22.522772 22.530934 22.552709 22.569573 22.577093 22.579832 22.582344 22.607875 22.638159 22.651868 22.670290 22.671296 22.676230 22.693474 22.703392 22.768925 22.777395 31.528564 31.543087 31.573261 41.511227 52.915185 52.935578 53.062623 191.767896 121.095905 37.166690 37.166814 37.167250 29.116969 22.046402 22.049354 22.049632 15.964893 15.957232 15.955171 15.955689 15.953903 15.954005 15.953132 15.957985 15.952980 15.954447 15.954603 15.954635 15.954740 15.958236 15.953696 15.958385 15.956931 15.957917 15.957460 15.957671 15.956823 18.392316 17.452523 17.459667 17.472847 3.300264 3.871853 3.883970 2.581285 1.787306 1.660971 1.806700 1.577632 1.650988 1.797567 1.537722 1.820506 1.657403 1.458520 1.731758 1.804713 1.803580 1.912565 1.854055 1.801584 1.522026 1.546043 1.591780 1.564814 1.965458 1.479502 1.765735 2.636516 2.342582 1.639598 1.334661 1.424327 1.549899 1.244007 1.308362 1.342616 1.574044 1.315678 1.380508 1.113572 1.086725 1.281063 1.290161 1.493378 1.445006 2.629167 2.905883 1.769721 1.249164 1.411985 1.531845 1.584684 3.001176 2.670919 1.246326 2.339472 1.696317 1.937052 2.738393 1.499497 1.850789 1.700389 1.316374 1.476930 1.699313 1.173754 1.344975 1.676649 1.453008 1.495029 1.459287 1.491768 1.248992 1.531578 1.717564 1.768182 1.690038 1.634667 1.766476 1.497687 1.469942 1.801104 1.986963 2.351916 1.674871 3.129178 2.701653 3.757944 1.407928 1.191603 1.366254 1.387379 1.641934 1.352723 1.472644 1.555745 1.771838 1.401966 1.571656 1.415947 1.389985 1.501338 1.465760 1.154300 1.338695 1.374087 1.345146 1.365869 1.577650 1.625043 1.523309 1.451746 1.533765 1.438605 1.611726 1.310272 1.499787 1.341624 1.263516 1.404054 1.515591 1.376407 1.454879 1.660208 1.391726 1.354502 1.544568 1.319320 1.688113 1.378877 1.563632 1.528137 1.444960 1.502623 1.781854 1.518450 1.438277 1.646112 1.588729 1.443802 1.798020 1.661057 1.635005 1.664127 1.571779 1.704850 1.478019 1.578457 1.777172 1.638507 1.780507 1.724261 2.005524 1.906565 1.964322 2.033968 1.833521 1.892588 2.092828 1.978530 1.963900 1.860793 2.109829 1.935304 2.248191 1.669892 1.845766 1.754861 2.031597 2.105863 2.172326 1.824942 2.208276 2.498464 2.157250 2.199445 1.983334 2.180368 2.429652 2.130259 2.095178 2.051892 2.207848 2.273032 2.189028 2.103759 1.999568 2.112992 1.950288 2.035864 1.912266 2.287614 2.555539 2.627043 3.131148 2.335972 2.914458 2.270041 2.236780 2.361009 2.331724 2.277186 2.433003 2.397568 2.357009 2.368091 2.472267 2.471593 2.467190 2.385999 2.788249 2.339387 3.166862 2.863426 2.461208 2.683433 2.501882 2.760826 2.781336 2.796810 2.849881 2.758444 2.793060 3.065666 2.734455 2.892083 2.684429 2.876975 2.980136 3.026511 2.882240 3.007947 3.131573 2.893385 2.953522 2.983474 3.038916 3.023762 2.983441 2.950173 2.664754 2.671421 2.906456 3.069057 2.751343 3.006707 2.945967 3.228196 3.014285 2.977835 2.859446 3.033995 2.772008 2.721093 2.806698 2.988458 3.019509 3.017133 2.752257 2.710441 2.916408 2.680576 2.935945 2.960540 2.711924 2.841827 2.829396 2.931386 2.923277 2.975180 2.934801 3.022187 2.915615 4.089366 4.042597 4.086435 5.048188 6.323854 6.352816 6.452466 13.850221 13.866380 13.871884 29.818978 57.406114 57.407245 57.395059 57.400678 57.406251 57.409107 57.407627 57.406555 57.398383 57.412036 57.403133 57.397465 57.383915 57.395563 57.389772 57.393241 57.389434 57.398388 57.399255 57.384417 57.386697 80.073334 80.072822 80.070027 105.845381 135.440955 135.438096 135.432494 495.349824 1.742393587135D+03 PT19190.600S 2017-09-23T09:40:36.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74103 1.22736 0.97784 1.00644 1.08178 0.85752 1.79332 1.80388 1.79989 0.21106 0.20972 0.21046 0.64285 0.77439 0.72223 0.37031 0.69937 0.60372 1.13097 0.86127 1.02852 0.89890 1.16589 1.41043 1.36120 0.33692 0.49315 0.46322 1.13097 0.86128 1.02792 0.90469 1.40078 1.41476 1.12000 0.49279 0.49274 0.30345 1.13097 0.86128 1.02781 0.90421 1.40570 1.12807 1.40239 0.49300 0.30635 0.49051 1.13222 0.85950 0.94635 0.88052 1.09412 1.18965 1.20405 0.29606 0.41200 0.39947 1.15937 0.83085 0.83152 0.75394 0.90856 1.09359 1.02608 0.05898 0.22906 0.16806 1.15939 0.83089 0.83577 0.72606 0.90144 1.09666 1.02433 0.03887 0.25684 0.17591 1.15902 0.83117 0.80071 0.76840 0.97576 0.98312 1.15710 0.08630 0.14947 0.36171 1.17426 0.81414 0.73181 0.61589 0.89323 0.85205 0.91602 0.07692 0.13302 0.15391 1.17428 0.81414 0.73314 0.61538 0.86049 0.94733 0.84935 0.04988 0.19076 0.12579 1.17429 0.81414 0.73287 0.61201 0.80615 0.95058 0.89869 0.02572 0.21282 0.12351 1.17429 0.81413 0.73218 0.62371 0.85932 0.94202 0.85060 0.06970 0.20768 0.13483 1.17429 0.81413 0.73237 0.62377 0.89299 0.84834 0.91199 0.10889 0.13307 0.16353 1.17423 0.81413 0.72260 0.63969 0.91678 0.88859 0.88049 0.21909 0.15192 0.09647 1.17422 0.81419 0.72891 0.65866 0.97066 0.79700 0.90064 0.18316 0.05978 0.14294 1.17425 0.81428 0.73711 0.67035 0.82201 0.94381 0.93545 0.10279 0.21659 0.21371 1.17430 0.81393 0.76048 0.27033 0.84496 0.89365 0.86277 -0.06627 -0.12602 -0.03321 1.17427 0.81398 0.75906 0.26802 0.86170 0.84648 0.90017 -0.05762 -0.05267 -0.16808 1.17430 0.81384 0.73841 0.70091 0.90511 0.85601 0.86301 0.12151 0.11541 0.14308 1.17428 0.81387 0.73534 0.69409 0.86275 0.91931 0.84562 0.13238 0.14091 0.06921 1.17424 0.81394 0.74376 0.55210 0.90002 0.89245 0.86777 0.02047 0.25324 0.23244 1.17430 0.81405 0.75059 0.51007 0.87294 0.90003 0.86942 0.07812 0.16537 0.16651 1.17421 0.81398 0.75199 0.38473 0.89848 0.87631 0.88889 -0.10338 0.00530 0.01797 1.17432 0.81403 0.75026 0.53037 0.89563 0.87988 0.86393 -0.02107 0.17847 0.20817 1.17424 0.81407 0.74283 0.54587 0.87478 0.90237 0.88586 0.12267 0.18644 0.21678 1.17430 0.81402 0.74893 0.56478 0.94712 0.85306 0.84831 0.18247 0.13029 0.16745 1.17426 0.81409 0.74248 0.53843 0.89648 0.89001 0.87929 0.23549 0.15017 0.17200 1.17434 0.81402 0.77681 0.25181 0.84214 0.82437 0.91473 0.00610 0.03978 -0.00397 1.17469 0.81371 0.81906 0.28563 0.82615 0.79755 0.73312 0.10950 0.10495 0.10050 0.51783 0.28004 0.52317 0.27599 0.51857 0.26390 0.51827 0.28622 0.52030 0.28433 0.51886 0.24586 0.51950 0.26654 0.51830 0.29879 0.51780 0.28737 0.51932 0.26724 0.51954 0.24885 0.51906 0.21974 0.52114 0.25760 0.51838 0.23736 0.51678 0.25409 0.51817 0.29398 0.51697 0.25570 0.51799 0.21313 0.52054 0.26431 0.51662 0.22925 0.51263 0.21887 0.51543 0.21266 0.51878 0.25708 0.49340 0.15051 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 S F F F O N 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 0.266825 -0.150458 -0.149370 -0.150285 -0.413948 -0.060010 -0.046153 -0.272759 -0.361239 -0.360552 -0.350764 -0.408463 -0.403366 -0.503991 -0.430175 -0.630352 0.605088 0.654682 -0.431587 -0.387765 -0.450409 -0.301393 0.291522 -0.274000 -0.465921 -0.430728 -0.492694 0.359868 0.235147 0.202133 0.200845 0.217529 0.195513 0.195372 0.235281 0.213953 0.182906 0.194832 0.213438 0.231608 0.261205 0.221264 0.244255 0.229126 0.187846 0.227338 0.268889 0.215151 0.254125 0.268496 0.271910 0.224137 0.356095 0.00000 -14.04484 -13.98971 -13.98821 -10.14846 -9.97820 -9.97276 -9.96238 -9.95699 -9.95230 -9.94616 -9.93915 -9.93066 -9.92916 -9.92789 -9.92317 -9.92222 -9.91943 -9.91901 -9.91838 -9.91827 -9.91565 -9.91525 -9.91090 -9.90387 -7.71250 -5.73551 -5.73094 -5.72158 -1.18234 -1.10981 -1.10028 -0.97874 -0.89641 -0.85727 -0.82054 -0.80839 -0.79483 -0.75712 -0.71676 -0.71476 -0.70862 -0.68902 -0.68144 -0.66427 -0.65307 -0.62519 -0.61505 -0.59070 -0.58076 -0.57414 -0.56809 -0.55764 -0.54730 -0.53293 -0.51639 -0.50911 -0.50839 -0.49537 -0.48855 -0.47373 -0.45959 -0.44737 -0.44151 -0.43678 -0.42314 -0.41963 -0.41867 -0.41046 -0.40952 -0.40573 -0.40240 -0.39281 -0.38600 -0.38469 -0.38406 -0.38055 -0.37698 -0.37016 -0.36524 -0.36381 -0.35516 -0.35271 -0.35106 -0.34975 -0.34581 -0.33832 -0.33768 -0.33200 -0.32979 -0.32582 -0.32068 -0.31737 -0.31062 -0.30633 -0.30408 -0.30007 -0.28866 -0.28506 -0.27427 -0.27291 -0.24887 -0.22773 -0.20977 -0.17182 -0.16754 -0.16292 -0.07575 -0.05777 -0.05210 -0.03007 -0.00658 0.01620 0.02534 0.03575 0.04541 0.04796 0.06957 0.07435 0.07804 0.08422 0.08728 0.09174 0.09654 0.09944 0.10708 0.10957 0.11324 0.11734 0.11846 0.12588 0.12693 0.13222 0.13775 0.14067 0.14499 0.15303 0.15416 0.15764 0.16085 0.16287 0.16541 0.17142 0.17454 0.17802 0.18527 0.18701 0.19204 0.19226 0.20149 0.20262 0.20490 0.20964 0.21464 0.22157 0.22252 0.22754 0.23357 0.23855 0.24160 0.24939 0.25881 0.26229 0.26389 0.27328 0.27581 0.27861 0.28231 0.29345 0.30014 0.30032 0.30188 0.30966 0.31319 0.32119 0.32505 0.32844 0.33773 0.33836 0.34361 0.34512 0.34982 0.35095 0.35315 0.35710 0.35860 0.36282 0.36838 0.37218 0.37948 0.38089 0.38296 0.38677 0.39237 0.39418 0.39781 0.40766 0.41232 0.41578 0.41956 0.42702 0.43139 0.43820 0.44146 0.44706 0.45132 0.45917 0.46190 0.47645 0.48009 0.48790 0.48990 0.50003 0.50852 0.52003 0.52394 0.54021 0.54450 0.55623 0.55742 0.57512 0.58708 0.59405 0.59897 0.60953 0.61969 0.62829 0.63540 0.63836 0.67161 0.67641 0.67983 0.69087 0.70256 0.71568 0.72519 0.72925 0.74402 0.75528 0.76233 0.77009 0.78262 0.78814 0.81268 0.82566 0.83294 0.84308 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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 0.74105 1.22732 0.97832 1.00674 1.08084 0.88353 1.79322 1.80684 1.79521 0.21146 0.20946 0.21145 0.63588 0.80892 0.65856 0.40455 0.79322 0.51112 1.13102 0.86124 1.03040 0.91173 1.14132 1.36491 1.40444 0.34480 0.47141 0.50347 1.13102 0.86125 1.02973 0.91380 1.40563 1.39633 1.10820 0.50179 0.48909 0.33412 1.13104 0.86124 1.03093 0.91350 1.40978 1.15065 1.34365 0.50351 0.35569 0.46925 1.13231 0.85944 0.94869 0.89912 1.15415 1.13423 1.16548 0.37377 0.39064 0.37495 1.15940 0.83090 0.82897 0.75401 0.89665 1.00351 1.11092 0.06810 0.15313 0.29885 1.15941 0.83091 0.83434 0.72952 0.89435 1.00294 1.11216 0.04583 0.16185 0.29117 1.15908 0.83112 0.80203 0.78302 0.96992 0.96230 1.16249 0.10593 0.14139 0.37480 1.17433 0.81416 0.73213 0.62646 0.88640 0.82198 0.92534 0.07860 0.11190 0.17546 1.17433 0.81416 0.73296 0.62466 0.85680 0.91285 0.86157 0.06278 0.17148 0.14291 1.17434 0.81419 0.73142 0.62985 0.78969 0.95172 0.88745 0.02801 0.19722 0.12728 1.17434 0.81417 0.73214 0.62718 0.85694 0.91103 0.86142 0.07025 0.18070 0.15223 1.17434 0.81416 0.73210 0.62844 0.88764 0.82044 0.92154 0.10042 0.11170 0.18949 1.17429 0.81414 0.72434 0.64088 0.90896 0.87262 0.87902 0.18910 0.13888 0.09554 1.17431 0.81419 0.73112 0.66160 0.95976 0.79353 0.88382 0.19950 0.06258 0.13042 1.17430 0.81433 0.73533 0.68113 0.81068 0.94239 0.92178 0.10018 0.22411 0.20921 1.17435 0.81392 0.76107 0.31365 0.84284 0.86687 0.87126 -0.07148 -0.02342 -0.08887 1.17433 0.81399 0.75796 0.31452 0.85016 0.82655 0.90835 0.05263 0.00374 -0.23304 1.17439 0.81386 0.73977 0.67675 0.89213 0.84120 0.84947 0.10265 0.19063 0.10247 1.17438 0.81386 0.73711 0.67806 0.84228 0.91471 0.82803 0.19253 0.13537 0.02018 1.17429 0.81394 0.74503 0.57503 0.89515 0.86965 0.87374 0.04221 0.25476 0.21874 1.17434 0.81408 0.75001 0.52969 0.84860 0.89268 0.88497 0.11254 0.13547 0.15191 1.17426 0.81402 0.75273 0.40638 0.89261 0.85990 0.88469 -0.14927 0.03138 0.00702 1.17437 0.81405 0.75266 0.53948 0.89643 0.85236 0.87160 -0.03957 0.17285 0.22090 1.17430 0.81407 0.74689 0.55327 0.84918 0.89635 0.89647 0.13515 0.16174 0.20225 1.17435 0.81406 0.75026 0.56813 0.94554 0.82874 0.84680 0.18255 0.14328 0.13520 1.17431 0.81415 0.74241 0.54836 0.86818 0.88036 0.88878 0.23089 0.12595 0.13955 1.17445 0.81406 0.77383 0.31376 0.82195 0.78560 0.92474 0.07691 0.03809 -0.02406 1.17490 0.81366 0.81255 0.38462 0.79937 0.76314 0.71582 0.10574 0.09498 0.09950 0.50952 0.29704 0.51718 0.28619 0.51501 0.26935 0.51024 0.29846 0.51269 0.29559 0.51345 0.26412 0.51519 0.27800 0.50922 0.31255 0.50895 0.30613 0.51520 0.27806 0.51345 0.27605 0.51356 0.24174 0.51589 0.27142 0.50926 0.23865 0.51306 0.26332 0.50878 0.30638 0.51311 0.26438 0.51319 0.20725 0.51593 0.24100 0.51300 0.23124 0.50897 0.21587 0.51146 0.22146 0.51296 0.26275 0.48467 0.15948 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 S F F F O N 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 0.242292 -0.164738 -0.170959 -0.169252 -0.432769 -0.104437 -0.062472 -0.292083 -0.346762 -0.354514 -0.331164 -0.380396 -0.380274 -0.437758 -0.410824 -0.613445 0.539807 0.530819 -0.383316 -0.336519 -0.462542 -0.294286 0.326275 -0.255140 -0.429661 -0.388903 -0.412939 0.300676 0.235724 0.193440 0.196635 0.215635 0.191299 0.191722 0.222430 0.206805 0.178229 0.184921 0.206742 0.210500 0.244696 0.212685 0.252088 0.223622 0.184844 0.222512 0.279560 0.243068 0.255758 0.275158 0.267080 0.224284 0.355845 0.00000 -2.00264514e+00 -2.21773075e-01 -7.00133633e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.0902 -0.5637 -1.7796 5.4217 -188.1887 -179.7854 -172.0384 -4.0860 19.0620 1.8773 -8.1845 0.2188 7.9657 -4.0860 19.0620 1.8773 -131.1971 52.0582 -54.8425 -17.8660 -81.4688 -7.5950 8.7236 -15.9883 -55.9144 -24.2656 -12794.2014 -5578.8139 -1380.7906 181.0260 461.9378 422.7040 199.6276 90.4177 116.1848 -2945.1351 -2253.5331 -1058.6936 50.3914 250.1851 193.5892 0 -1749.94176 6.868E-9 3.114E-5 -6.0849795,0.162651,5.9223286,-3.0378499,14.1721609,1.3957078 C01 [X(C21H24F3N3O1S1)] -2.0026451 -0.2217731 -0.7001336 @ 0.000003055 -0.000002747 0.000005559 0.000096513 -0.000056203 0.000021875 -0.000004070 -0.000018991 -0.000006478 0.000011639 -0.000137049 -0.000063358 0.000030968 -0.000003456 -0.000000712 0.000006797 -0.000042337 -0.000023086 0.000008226 -0.000039290 0.000003345 -0.000024196 0.000066462 0.000005099 -0.000018439 0.000020932 -0.000013762 -0.000003866 0.000012251 -0.000000489 -0.000008683 0.000037711 0.000020689 0.000008273 -0.000007030 0.000024766 -0.000009431 0.000052915 -0.000003435 0.000038060 0.000009544 -0.000014101 -0.000008442 -0.000024303 0.000012985 0.000006339 0.000009251 0.000014146 0.000016800 -0.000031516 -0.000021137 -0.000026255 -0.000065424 -0.000012898 -0.000008747 0.000004046 -0.000010305 0.000019661 0.000014603 0.000007840 0.000033441 0.000027165 -0.000008591 0.000004846 -0.000001041 0.000007218 0.000007173 -0.000064345 0.000032855 -0.000004341 -0.000000075 -0.000013297 -0.000009347 0.000006415 -0.000010262 0.000010727 0.000002693 -0.000013191 0.000011168 0.000015022 -0.000013728 -0.000024969 -0.000013266 0.000011451 -0.000111273 0.000253637 0.000013454 0.000005807 0.000003164 0.000013833 -0.000005104 -0.000002424 0.000005846 0.000001603 -0.000000600 -0.000001590 0.000005143 0.000007285 0.000012266 0.000003596 0.000007468 0.000017680 -0.000012361 0.000001637 -0.000019767 -0.000003750 -0.000000515 0.000006077 0.000002265 -0.000005102 -0.000006452 -0.000004061 -0.000014530 -0.000007034 -0.000000003 -0.000003818 0.000012281 -0.000007337 -0.000010608 0.000016777 0.000003182 -0.000010885 -0.000006760 -0.000013241 0.000002014 -0.000007947 0.000003235 0.000003064 -0.000011512 -0.000000859 -0.000002371 0.000005517 0.000001963 -0.000005530 -0.000000352 -0.000000029 0.000001314 0.000005092 -0.000014601 -0.000008227 0.000005610 -0.000004443 0.000002192 0.000002011 0.000000052 -0.000001175 -0.000000104 0.000003022 0.000000156 0.000005121 0.000004622 0.000007721 -0.000006593 -0.000002808 -0.000005017 0.000001089 -0.000017520 0.000009212 0.000006460 399.3044095999997 AuxInfo=1/0/N:16,14,26,27,22,24,11,15,12,13,9,10,21,25,23,28,18,17,19,20,29,2,3,4,7,6,8,5,1/E:(9,10)(11,12)(22,23,24)/CRV:3.3,4.3,5.3,6.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:53SFFFONNNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s6;s7s9;s7s10;s11;s8s14;s7;s8;s8;s1s17;s1s18;s17;s18;s21;s19;s20;s23s24;s22;s5s25s27;s2s3s4s23;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s21;s22;s24;s25;s26;s27;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000173853 EM64L-G09RevD.01 23-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C21H24F3N3OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 399.3044095999997 0 1 AuxInfo=1/0/N:16,14,26,27,22,24,11,15,12,13,9,10,21,25,23,28,18,17,19,20,29,2,3,4,7,6,8,5,1/E:(9,10)(11,12)(22,23,24)/CRV:3.3,4.3,5.3,6.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:53SFFFONNNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s6;s7s9;s7s10;s11;s8s14;s7;s8;s8;s1s17;s1s18;s17;s18;s21;s19;s20;s23s24;s22;s5s25s27;s2s3s4s23;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s21;s22;s24;s25;s26;s27;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26153.inp" -scrdir="/scratch/" chk=000173853-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 000173853 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 32 19 19 19 16 14 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 31.9720718 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 1 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000252 0.000056 0.105348 0.023672 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.590100e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2990.4771083206 346 804 346 111 111 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 53 53 53 1.00e+00 60 F C21H24F3N3OS 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 0 399.3044095999997 AuxInfo=1/0/N:16,14,26,27,22,24,11,15,12,13,9,10,21,25,23,28,18,17,19,20,29,2,3,4,7,6,8,5,1/E:(9,10)(11,12)(22,23,24)/CRV:3.3,4.3,5.3,6.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:53SFFFONNNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s6;s6;s6;s7s9;s7s10;s11;s8s14;s7;s8;s8;s1s17;s1s18;s17;s18;s21;s19;s20;s23s24;s22;s5s25s27;s2s3s4s23;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s21;s22;s24;s25;s26;s27;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1965483 0.0892407 0.0692266 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= 25651 NPrTT= 129966 LenC2= 20770 LenP2D= 62565. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 346 RedAO= T EigKep= 4.02D-04 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 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= 323 325 325 325 325 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1749.46122189066 -1749.54448760602 -0.083265715353 -1749.89896539910 -0.354477793081 -1749.88867279115 0.010292607946 -1749.93440632080 -0.045733529643 -1749.94151043232 -0.007104111521 -1749.94168939312 -0.000178960800 -1749.94172820906 -0.000038815942 -1749.94173526548 -0.000007056424 -1749.94168382973 0.000051435753 -1749.94169419134 -0.000010361608 -1749.94169350363 0.000000687706 -1749.94169437832 -0.000000874685 -1749.94169438585 -0.000000007531 -1749.94169438667 -0.000000000822 -1749.94169438691 -0.000000000237 -1749.94169438694 -0.000000000028 -1749.94169439 17 1.742393892244e+03 -1.008823877346e+04 3.605426078507e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 382528 IEndB= 382528 NGot= 939524096 MDV= 939278271 LenX= 939278271 LenY= 939158114 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= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 939523216 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= 690000000 NMat= 162 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= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 2.61D-14 1.00D-09 XBig12= 6.15D+02 1.14D+01. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 2.61D-14 1.00D-09 XBig12= 1.15D+02 2.04D+00. 159 vectors produced by pass 2 Test12= 2.61D-14 1.00D-09 XBig12= 9.17D-01 8.71D-02. 159 vectors produced by pass 3 Test12= 2.61D-14 1.00D-09 XBig12= 7.45D-04 2.77D-03. 104 vectors produced by pass 4 Test12= 2.61D-14 1.00D-09 XBig12= 9.37D-08 1.96D-05. 16 vectors produced by pass 5 Test12= 2.61D-14 1.00D-09 XBig12= 1.16D-11 2.81D-07. 3 vectors produced by pass 6 Test12= 2.61D-14 1.00D-09 XBig12= 4.65D-15 6.88D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 759 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 276.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 342.845 -56.559 270.221 -40.071 -20.347 215.791 565.038 -126.453 495.926 -89.625 -79.954 450.738 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11959.700S 2017-09-23T10:30:51.000+02:00 -88.11108 -24.30158 -24.30086 -24.29295 -18.80129 -14.04484 -13.98968 -13.98820 -10.14846 -9.97819 -9.97276 -9.96238 -9.95699 -9.95230 -9.94616 -9.93913 -9.93067 -9.92916 -9.92788 -9.92317 -9.92222 -9.91943 -9.91901 -9.91838 -9.91827 -9.91565 -9.91525 -9.91091 -9.90387 -7.71249 -5.73550 -5.73094 -5.72158 -1.18233 -1.10981 -1.10028 -0.97875 -0.89641 -0.85727 -0.82054 -0.80839 -0.79482 -0.75712 -0.71676 -0.71476 -0.70862 -0.68902 -0.68144 -0.66427 -0.65307 -0.62519 -0.61505 -0.59070 -0.58076 -0.57414 -0.56809 -0.55764 -0.54730 -0.53293 -0.51639 -0.50911 -0.50839 -0.49537 -0.48854 -0.47373 -0.45959 -0.44737 -0.44150 -0.43678 -0.42315 -0.41963 -0.41866 -0.41046 -0.40952 -0.40573 -0.40240 -0.39281 -0.38600 -0.38468 -0.38405 -0.38055 -0.37698 -0.37016 -0.36524 -0.36382 -0.35516 -0.35270 -0.35106 -0.34974 -0.34580 -0.33832 -0.33767 -0.33200 -0.32979 -0.32582 -0.32067 -0.31737 -0.31063 -0.30633 -0.30408 -0.30007 -0.28866 -0.28505 -0.27427 -0.27291 -0.24887 -0.22773 -0.20977 -0.17183 -0.16753 -0.16292 -0.07575 -0.05777 -0.05210 -0.03008 -0.00657 0.01620 0.02534 0.03575 0.04541 0.04796 0.06958 0.07435 0.07804 0.08422 0.08728 0.09174 0.09654 0.09944 0.10709 0.10958 0.11325 0.11734 0.11846 0.12589 0.12693 0.13223 0.13775 0.14067 0.14500 0.15304 0.15416 0.15763 0.16085 0.16287 0.16542 0.17141 0.17454 0.17802 0.18526 0.18701 0.19204 0.19226 0.20149 0.20262 0.20491 0.20964 0.21465 0.22157 0.22252 0.22753 0.23356 0.23856 0.24160 0.24939 0.25880 0.26229 0.26390 0.27328 0.27581 0.27862 0.28232 0.29346 0.30013 0.30032 0.30187 0.30967 0.31317 0.32118 0.32505 0.32846 0.33773 0.33838 0.34359 0.34511 0.34983 0.35095 0.35315 0.35711 0.35861 0.36283 0.36839 0.37218 0.37948 0.38087 0.38296 0.38677 0.39237 0.39419 0.39782 0.40765 0.41232 0.41581 0.41956 0.42703 0.43138 0.43819 0.44148 0.44707 0.45133 0.45917 0.46187 0.47645 0.48011 0.48790 0.48990 0.50002 0.50853 0.52004 0.52395 0.54020 0.54450 0.55625 0.55744 0.57513 0.58709 0.59404 0.59896 0.60954 0.61969 0.62830 0.63540 0.63836 0.67162 0.67639 0.67981 0.69086 0.70254 0.71570 0.72518 0.72926 0.74401 0.75528 0.76233 0.77009 0.78262 0.78814 0.81266 0.82568 0.83294 0.84307 0.85081 0.86024 0.87220 0.87898 0.88681 0.89184 0.91964 0.92191 0.92886 0.93623 0.94018 0.94286 0.94822 0.95734 0.96356 0.96981 0.97918 0.99250 0.99808 1.01372 1.02539 1.02803 1.03266 1.03718 1.05255 1.06553 1.07294 1.08164 1.08491 1.10032 1.11653 1.11808 1.12479 1.13543 1.14118 1.14924 1.16126 1.16936 1.17405 1.18418 1.20984 1.21429 1.21785 1.22604 1.23229 1.25785 1.26899 1.28334 1.31630 1.34152 1.36517 1.40825 1.43482 1.47383 1.50795 1.51613 1.58266 1.59729 1.72519 1.80726 1.85522 2.17726 5.12069 5.15275 5.25147 7.49971 22.22957 22.29895 22.41324 22.48370 22.52277 22.53094 22.55271 22.56957 22.57709 22.57983 22.58235 22.60788 22.63816 22.65187 22.67029 22.67130 22.67623 22.69347 22.70339 22.76892 22.77739 31.52857 31.54311 31.57326 41.51122 52.91519 52.93558 53.06263 191.76790 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 S F F F O N 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 0.242468 -0.164720 -0.170959 -0.169247 -0.432750 -0.104509 -0.062539 -0.292172 -0.346792 -0.354417 -0.330980 -0.380254 -0.380267 -0.438061 -0.410445 -0.613468 0.539793 0.530870 -0.383618 -0.336608 -0.462584 -0.294265 0.326251 -0.254978 -0.429536 -0.388891 -0.412905 0.300648 0.235672 0.193429 0.196649 0.215616 0.191288 0.191680 0.222400 0.206780 0.178185 0.184913 0.206754 0.210548 0.244718 0.212651 0.251981 0.223616 0.184849 0.222523 0.279581 0.243054 0.255727 0.275123 0.267087 0.224260 0.355853 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 S F F F O N N N C C C C C C C C C C C C C C C C C C C C C 0.242468 -0.164720 -0.170959 -0.169247 -0.076896 -0.104509 -0.062539 -0.292172 0.043286 0.052487 0.083100 0.004710 0.011400 0.017205 0.054187 0.017520 0.539793 0.530870 -0.383618 -0.336608 -0.183003 -0.051211 0.326251 0.000749 -0.154413 -0.121804 -0.188645 0.300648 0.235672 0.00000 -1.97424631e+00 3.09797098e-01 7.47232427e-01 3.42845428e+02 -5.65591165e+01 2.70221077e+02 -4.00711036e+01 -2.03465156e+01 2.15791018e+02 -5.9295 -1.5119 -0.0011 0.0007 0.0011 5.5410 7.8754 11.2385 13.0201 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.0349 11.0074 12.8191 29.2695 34.2319 42.8108 66.2672 75.3407 92.2434 98.1029 143.0434 148.9340 176.6636 188.2765 204.9145 206.7846 224.7066 250.7114 253.8876 270.4352 285.0683 304.2534 317.0391 324.0020 330.5633 331.4637 350.1076 361.0368 366.7770 375.4977 381.4275 400.7340 407.5765 425.8232 435.6679 450.9974 463.9353 472.4138 486.3993 494.8869 509.7057 545.2471 560.3519 567.0717 589.0309 596.3438 633.1534 640.0090 668.5615 676.6334 703.5248 723.6236 732.3881 753.9927 763.2754 786.0314 820.8158 824.8187 844.8270 859.6357 866.7952 872.4143 884.3807 903.7761 907.0918 918.0356 946.1260 972.8477 974.3403 996.6692 1011.1790 1015.9432 1026.3061 1034.6470 1046.0058 1049.3155 1057.0578 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