Gaussian 09 GINC-KIMIK2119 CBGUSER 000114320 EM64L-G09RevD.01 22-Aug-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 312.3030999999998 0 1 AuxInfo=1/0/N:12,13,14,23,24,21,22,10,19,20,15,16,18,7,9,5,11,6,17,8,4,3,2,1/E:(1,2,3)(4,5)/CRV:6.3,7.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:52SNNCC3C3CC3C3CC3CCCC3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2;s2;s1s6;s5s8;s7;s2;s4;s4;s4;s5;s6s15;s1s11;s3s10;s11;s17;s19;s20s21;s3;s3;s7;s7;s10;s10;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s18;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24870.inp" -scrdir="/scratch/" chk=000114320.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000114320 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 32 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 31.9720718 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 3 3 3 4 4 4 4 5 5 6 6 7 7 7 8 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 17 18 18 19 19 20 20 21 21 22 23 23 23 24 24 24 8 17 6 7 11 18 23 24 5 12 13 14 9 15 8 16 10 25 26 9 29 18 27 28 17 19 30 31 32 33 34 35 36 37 38 16 39 40 20 41 42 21 43 22 44 22 45 46 47 48 49 50 51 52 1.7817 1.7817 1.418 1.4686 1.4178 1.4436 1.4692 1.4691 1.4908 1.5605 1.5605 1.5651 1.3909 1.3866 1.409 1.4121 1.5299 1.0982 1.0982 1.4062 1.0859 1.5271 1.0951 1.0907 1.409 1.4122 1.0962 1.0955 1.0965 1.0955 1.0962 1.0964 1.0963 1.0968 1.0962 1.3976 1.0863 1.0846 1.4062 1.0973 1.0982 1.3974 1.0847 1.3909 1.0882 1.3865 1.0862 1.0856 1.0957 1.0961 1.0957 1.0972 1.0962 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 6 6 7 18 18 23 5 5 5 12 12 13 4 4 9 2 2 8 2 2 2 10 10 25 1 1 6 5 5 8 7 7 7 18 18 27 2 2 17 4 4 4 30 30 31 4 4 4 33 33 34 4 4 4 36 36 37 5 5 16 6 6 15 1 1 11 3 3 3 10 10 41 11 11 21 17 17 22 19 19 22 20 20 21 3 3 3 47 47 48 3 3 3 50 50 51 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 17 7 11 11 23 24 24 12 13 14 13 14 14 9 15 15 8 16 16 10 25 26 25 26 26 6 9 9 8 29 29 18 27 28 27 28 28 17 19 19 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 16 39 39 15 40 40 11 20 20 10 41 42 41 42 42 21 43 43 22 44 44 22 45 45 21 46 46 47 48 49 48 49 49 50 51 52 51 52 52 101.827 117.4133 125.1021 117.4086 111.1491 111.1452 109.7086 111.2741 111.2888 115.432 107.5171 105.4032 105.3989 120.2541 120.2346 119.5108 121.0229 121.9746 116.9813 110.2298 111.1769 111.0578 110.5399 110.5039 103.1529 122.4222 116.7686 120.7883 120.7418 121.4532 117.805 112.4701 111.5169 108.5165 108.7938 110.7808 104.4784 121.0234 121.973 116.9824 111.342 111.9195 110.7794 107.1518 107.8891 107.5578 111.9149 111.3395 110.7828 107.1524 107.5584 107.8918 111.514 111.0765 111.5097 106.9391 108.6361 106.9435 119.9791 121.6052 118.4143 121.9869 122.6063 115.3811 122.4239 116.7667 120.7885 110.9976 109.6841 111.2996 108.3961 109.3408 106.9985 121.9817 122.4949 115.506 120.7387 120.8371 118.4242 119.9902 119.942 120.0669 119.5067 120.212 120.2813 110.4438 112.0495 110.6023 108.4249 106.6032 108.5325 110.3184 112.4689 111.8603 107.5671 104.612 109.6385 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 8 8 7 7 11 11 6 6 6 11 11 11 6 6 7 7 23 23 23 24 24 24 18 18 18 24 24 24 18 18 18 23 23 23 12 12 13 13 14 14 5 5 5 13 13 13 14 14 14 5 5 5 12 12 12 14 14 14 5 5 5 12 12 12 13 13 13 4 4 15 15 4 4 9 9 2 2 16 16 2 2 8 8 2 2 2 25 25 25 26 26 26 1 1 6 6 7 7 7 27 27 27 28 28 28 2 2 19 19 2 2 17 17 5 5 39 39 1 1 11 11 11 11 43 43 17 17 44 44 19 19 45 45 1 1 1 1 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 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 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 8 8 17 17 6 6 6 6 7 7 7 7 7 7 11 11 11 11 18 18 18 18 18 18 23 23 23 23 23 23 24 24 24 24 24 24 5 5 5 5 5 5 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 9 9 9 9 15 15 15 15 8 8 8 8 16 16 16 16 10 10 10 10 10 10 10 10 10 9 9 9 9 18 18 18 18 18 18 18 18 18 17 17 17 17 19 19 19 19 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 6 9 11 20 8 16 8 16 10 25 26 10 25 26 17 19 17 19 10 41 42 10 41 42 47 48 49 47 48 49 50 51 52 50 51 52 9 15 9 15 9 15 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 8 29 8 29 16 39 16 39 1 9 1 9 15 40 15 40 18 27 28 18 27 28 18 27 28 5 29 5 29 3 41 42 3 41 42 3 41 42 1 20 1 20 21 43 21 43 6 40 6 40 22 44 22 44 22 45 22 45 21 46 21 46 20 46 20 46 -18.5153 163.1347 18.5137 -163.1345 -162.2988 19.4288 20.964 -157.3084 -88.6726 34.2683 148.5143 88.3207 -148.7383 -34.4924 -20.9664 157.3061 162.2963 -19.4313 179.5722 -60.6713 57.5403 57.0708 176.8274 -64.9611 58.1658 -62.8254 175.9353 -178.5062 60.5026 -60.7367 169.8806 49.7862 -74.1172 46.5503 -73.5441 162.5525 -120.2374 60.0 119.8701 -59.8926 -0.1865 -179.9491 178.42 -61.6782 58.354 -59.4758 60.426 -179.5418 52.5968 172.4986 -67.4692 61.6866 -178.4158 -58.3457 -60.4084 59.4892 179.5593 -172.484 -52.5864 67.4838 60.8587 -179.9617 -60.7795 -175.9291 -56.7495 62.4327 -62.369 56.8106 175.9928 -179.6747 0.2706 0.0897 -179.9651 179.4498 -0.1075 -0.3146 -179.8719 2.0669 -179.6481 -179.5776 -1.2925 179.418 -2.5155 1.0793 179.1458 -179.247 -56.7122 57.8359 57.4401 179.9749 -65.477 -56.1099 66.4248 -179.027 179.1234 -0.8238 0.7448 -179.2024 179.8975 59.3753 -56.9363 55.8407 -64.6815 179.0069 -58.4654 -178.9876 64.7008 -2.0619 179.6512 179.5826 1.2957 -179.4052 2.1804 -1.0664 -179.4809 -0.2905 -178.4877 179.2808 1.0836 -179.1385 0.8635 -0.7581 179.244 0.2716 -179.3981 178.7899 -0.8799 -0.0822 -179.9684 179.9158 0.0296 0.3229 -179.791 179.9922 -0.1217 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 296 312 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 52 52 52 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= 20910 NPrTT= 103872 LenC2= 17587 LenP2D= 53237. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 3.62D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 296 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00103 0.00229 0.00242 0.00251 0.00359 0.00501 0.00609 0.00680 0.00815 0.00947 0.01317 0.01466 0.01505 0.01672 0.01759 0.01782 0.01891 0.01970 0.02000 0.02056 0.02088 0.02109 0.02129 0.02191 0.02195 0.02204 0.02209 0.02235 0.02452 0.02510 0.03101 0.03792 0.04467 0.04976 0.05052 0.05161 0.05271 0.05392 0.05399 0.05472 0.05509 0.05515 0.05584 0.05650 0.05753 0.06312 0.06956 0.07017 0.07401 0.07486 0.08007 0.09728 0.10127 0.11742 0.12916 0.14080 0.15071 0.15128 0.15313 0.15422 0.15608 0.15909 0.15922 0.15983 0.15996 0.15998 0.15999 0.16000 0.16001 0.16003 0.16006 0.16012 0.16017 0.16039 0.16053 0.16072 0.16094 0.16136 0.16294 0.16528 0.17867 0.18579 0.20876 0.21863 0.22304 0.22508 0.22765 0.22890 0.23572 0.23868 0.24191 0.24520 0.24827 0.25417 0.26412 0.26797 0.26865 0.27023 0.27837 0.28918 0.29899 0.31166 0.32890 0.33416 0.33533 0.33736 0.33957 0.33975 0.34012 0.34029 0.34050 0.34075 0.34087 0.34100 0.34113 0.34116 0.34133 0.34155 0.34195 0.34215 0.34298 0.34361 0.34382 0.34593 0.34820 0.35024 0.35194 0.35252 0.35335 0.35549 0.35659 0.35842 0.36227 0.36592 0.37931 0.39937 0.40635 0.41343 0.41573 0.41830 0.42587 0.43671 0.45340 0.45496 0.45857 0.46235 0.47003 0.48078 0.49205 0.59958 RFO step: Lambda=-8.47700408D-09. 1 2 0.00076370 0.00000024 0.00000011 0.00000003 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 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 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 3.46564 3.46323 2.70113 2.79778 2.69705 2.79760 2.79253 2.79177 2.92141 2.94560 2.94533 2.93011 2.67764 2.67863 2.68553 2.69136 2.93806 2.09078 2.08908 2.66284 2.06719 2.91593 2.08727 2.08730 2.69439 2.69180 2.09092 2.08809 2.08878 2.08792 2.09091 2.08882 2.08987 2.08916 2.08975 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-1.12245 3.05447 -3.05981 1.11348 -0.99279 -3.12123 1.06188 -1.05687 0.94068 -1.15940 3.00504 -2.09738 1.04622 2.09890 -1.04069 -0.00073 -3.14032 -3.13307 -1.04055 1.05708 -1.04421 1.04830 -3.13725 1.00995 3.10247 -1.08309 1.03591 3.12830 -1.06168 -1.05185 1.04054 3.13375 -3.10512 -1.01274 1.08048 1.06749 -3.13600 -1.05685 -3.10799 -1.02831 1.05085 -1.04339 1.03630 3.11545 -3.12281 -0.00541 0.01686 3.13426 -3.12097 0.00521 0.02250 -3.13450 0.11682 -3.11792 -3.00999 0.03846 -3.12614 0.01392 0.00075 3.14081 2.88403 -1.30154 0.74988 0.76497 2.86258 -1.36918 -1.25919 0.83842 2.88984 3.00239 -0.11556 -0.04866 3.11658 2.90833 0.82916 -1.19207 0.78053 -1.29864 2.96332 -1.25626 2.94776 0.92653 -0.11973 3.11903 3.00719 -0.03724 3.12632 -0.02366 -0.00066 3.13255 -0.03172 3.11138 3.12501 -0.01508 -3.00011 0.11506 0.04718 -3.12083 0.02923 -3.12898 -3.10411 0.02086 -0.01765 3.12015 -3.13248 0.00532 -0.01993 3.12549 3.13849 0.00072 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.003508 0.000764 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.200821e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 1 2 2 2 3 3 3 4 4 4 4 5 5 6 6 7 7 7 8 9 10 10 10 11 11 12 12 12 13 13 13 14 14 14 15 15 16 17 18 18 19 19 20 20 21 21 22 23 23 23 24 24 24 8 17 6 7 11 18 23 24 5 12 13 14 9 15 8 16 10 25 26 9 29 18 27 28 17 19 30 31 32 33 34 35 36 37 38 16 39 40 20 41 42 21 43 22 44 22 45 46 47 48 49 50 51 52 1.8339 1.8327 1.4294 1.4805 1.4272 1.4804 1.4777 1.4773 1.5459 1.5587 1.5586 1.5505 1.4169 1.4175 1.4211 1.4242 1.5548 1.1064 1.1055 1.4091 1.0939 1.543 1.1045 1.1046 1.4258 1.4244 1.1065 1.105 1.1053 1.1049 1.1065 1.1054 1.1059 1.1055 1.1058 1.4088 1.096 1.0923 1.4084 1.109 1.1256 1.4117 1.0918 1.4137 1.0955 1.41 1.0955 1.0945 1.1048 1.1205 1.1047 1.1044 1.1211 1.1028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 6 6 7 18 18 23 5 5 5 12 12 13 4 4 9 2 2 8 2 2 2 10 10 25 1 1 6 5 5 8 7 7 7 18 18 27 2 2 17 4 4 4 30 30 31 4 4 4 33 33 34 4 4 4 36 36 37 5 5 16 6 6 15 1 1 11 3 3 3 10 10 41 11 11 21 17 17 22 19 19 22 20 20 21 3 3 3 47 47 48 3 3 3 50 50 51 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 17 7 11 11 23 24 24 12 13 14 13 14 14 9 15 15 8 16 16 10 25 26 25 26 26 6 9 9 8 29 29 18 27 28 27 28 28 17 19 19 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 16 39 39 15 40 40 11 20 20 10 41 42 41 42 42 21 43 43 22 44 44 22 45 45 21 46 46 47 48 49 48 49 49 50 51 52 51 52 52 98.7727 117.8946 122.5081 118.5865 111.7339 113.3014 111.7136 109.3107 109.4104 112.3317 109.23 108.2124 108.2932 122.9693 120.5553 116.4753 122.1029 121.5863 116.3051 116.1009 107.3374 107.9449 109.1302 109.6242 106.2446 120.4381 117.5328 121.8237 121.7813 120.2924 117.9122 110.2187 111.2328 109.4418 108.3369 110.9492 106.6072 121.6727 121.2663 117.0554 110.257 111.6257 110.8141 107.8812 108.3246 107.8149 111.5919 110.2656 110.7985 107.8883 107.8383 108.3369 111.8402 109.5694 111.7495 107.5485 108.3833 107.5704 122.0014 119.9434 118.0496 121.5467 120.2686 118.1846 120.6947 117.6456 121.4356 113.3148 107.2052 111.6887 108.7838 109.0416 106.5326 121.4524 120.1346 118.4113 120.6178 119.0298 120.3349 120.581 119.0973 120.3148 118.7962 120.2164 120.987 109.7158 113.4492 109.6292 108.0046 107.9904 107.8913 109.3226 113.0814 110.4603 107.9738 107.6517 108.1783 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 8 8 7 7 11 11 6 6 6 11 11 11 6 6 7 7 23 23 23 24 24 24 18 18 18 24 24 24 18 18 18 23 23 23 12 12 13 13 14 14 5 5 5 13 13 13 14 14 14 5 5 5 12 12 12 14 14 14 5 5 5 12 12 12 13 13 13 4 4 15 15 4 4 9 9 2 2 16 16 2 2 8 8 2 2 2 25 25 25 26 26 26 1 1 6 6 7 7 7 27 27 27 28 28 28 2 2 19 19 2 2 17 17 5 5 39 39 1 1 11 11 11 11 43 43 17 17 44 44 19 19 45 1 1 1 1 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 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 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 15 15 15 15 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 8 8 17 17 6 6 6 6 7 7 7 7 7 7 11 11 11 11 18 18 18 18 18 18 23 23 23 23 23 23 24 24 24 24 24 24 5 5 5 5 5 5 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 9 9 9 9 15 15 15 15 8 8 8 8 16 16 16 16 10 10 10 10 10 10 10 10 10 9 9 9 9 18 18 18 18 18 18 18 18 18 17 17 17 17 19 19 19 19 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 6 9 11 20 8 16 8 16 10 25 26 10 25 26 17 19 17 19 10 41 42 10 41 42 47 48 49 47 48 49 50 51 52 50 51 52 9 15 9 15 9 15 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 8 29 8 29 16 39 16 39 1 9 1 9 15 40 15 40 18 27 28 18 27 28 18 27 28 5 29 5 29 3 41 42 3 41 42 3 41 42 1 20 1 20 21 43 21 43 6 40 6 40 22 44 22 44 22 45 22 45 21 46 21 46 20 46 20 -30.2239 154.8898 30.3552 -155.0062 -165.0296 14.0754 26.6442 -154.2509 -84.0104 38.35 152.5008 84.7844 -152.8552 -38.7044 -26.5026 154.3795 165.2482 -13.8697 -169.2443 -49.2109 67.1319 63.5024 -176.4641 -60.1213 56.5758 -64.3109 175.0098 -175.319 63.7943 -56.885 -178.8554 60.8212 -60.5749 53.8808 -66.4427 172.1612 -120.1835 59.9354 120.2459 -59.6353 -0.0536 -179.9347 -179.5057 -59.6127 60.5723 -59.8238 60.0691 -179.7459 57.869 177.7619 -62.0531 59.3498 179.2353 -60.8316 -60.2705 59.615 179.548 -177.9125 -58.0269 61.9061 61.1616 -179.6809 -60.5532 -178.0738 -58.9163 60.2114 -59.7823 59.3752 178.5029 -178.9201 -0.3091 0.9656 179.5766 -178.8196 0.2961 1.2918 -179.5925 6.696 -178.6415 -172.4535 2.209 -179.1145 0.798 0.0397 179.9522 165.2019 -74.6143 42.9219 43.791 163.9748 -78.4891 -72.1872 47.9967 165.5328 172.019 -6.6238 -2.7918 178.5654 166.6618 47.5317 -68.276 44.7474 -74.3827 169.8096 -71.9513 168.9186 53.1109 -6.8609 178.706 172.2924 -2.1406 179.1242 -1.3576 -0.0329 179.4853 -1.8179 178.2679 179.0504 -0.8639 -171.8891 6.5956 2.7075 -178.8079 1.675 -179.2797 -177.8513 1.194 -1.0103 178.7711 -179.4751 0.3062 -1.1446 179.0758 179.8218 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 312.3030999999998 AuxInfo=1/0/N:12,13,14,23,24,21,22,10,19,20,15,16,18,7,9,5,11,6,17,8,4,3,2,1/E:(1,2,3)(4,5)/CRV:6.3,7.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:52SNNCC3C3CC3C3CC3CCCC3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2;s2;s1s6;s5s8;s7;s2;s4;s4;s4;s5;s6s15;s1s11;s3s10;s11;s17;s19;s20s21;s3;s3;s7;s7;s10;s10;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s18;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2355583 0.1481935 0.0959160 -9.93347 -9.93180 -9.93037 -9.91591 -9.91227 -9.90630 -9.90571 -9.90139 -9.90000 -9.89913 -9.89783 -9.89682 -9.89642 -9.89392 -9.89337 -9.88832 -9.87673 -9.87549 -9.87540 -7.69627 -5.71926 -5.71384 -5.70534 -0.88992 -0.85110 -0.79367 -0.78856 -0.75259 -0.72767 -0.71402 -0.68868 -0.68292 -0.66133 -0.64242 -0.64116 -0.62024 -0.61205 -0.60840 -0.57857 -0.57426 -0.54601 -0.54116 -0.52293 -0.51825 -0.50292 -0.47877 -0.46436 -0.43883 -0.43095 -0.42872 -0.42299 -0.41669 -0.41528 -0.40335 -0.39738 -0.38848 -0.38792 -0.38680 -0.37965 -0.37343 -0.36793 -0.35671 -0.35250 -0.34830 -0.34673 -0.34007 -0.33542 -0.32840 -0.32587 -0.32399 -0.31959 -0.31890 -0.31424 -0.30962 -0.30673 -0.29301 -0.28960 -0.28711 -0.28166 -0.27053 -0.26845 -0.26362 -0.22952 -0.22447 -0.19414 -0.16472 -0.14735 -0.04118 -0.03242 -0.03117 -0.00138 0.02055 0.04607 0.07168 0.07787 0.08111 0.09576 0.10004 0.10121 0.10753 0.11025 0.11308 0.11741 0.11846 0.12331 0.12775 0.12841 0.13448 0.13695 0.14234 0.14633 0.14979 0.15388 0.16018 0.16098 0.16766 0.17040 0.17388 0.17499 0.17516 0.18016 0.18266 0.18805 0.19591 0.20175 0.20418 0.21086 0.21371 0.21796 0.22196 0.22735 0.23036 0.23844 0.24113 0.24231 0.24792 0.25144 0.25491 0.25903 0.26315 0.27487 0.27949 0.28383 0.28617 0.28731 0.29288 0.29519 0.30204 0.31184 0.31331 0.31723 0.32120 0.32578 0.33297 0.33858 0.34602 0.34730 0.35057 0.35575 0.36237 0.36756 0.37208 0.37473 0.37903 0.38249 0.39142 0.39543 0.39725 0.39973 0.40297 0.40622 0.40913 0.41217 0.41786 0.42241 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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 1 0.6201 -2.8107 -0.6151 2.9433 -141.8705 -142.7812 -157.8360 -0.4562 -4.7277 3.6867 5.6254 4.7147 -10.3401 -0.4562 -4.7277 3.6867 13.0892 -10.2001 -0.4825 45.9713 -4.7321 -10.0459 13.4587 -11.1616 19.4606 10.5071 -8853.4446 -5281.4004 -613.4949 193.0033 -77.5532 110.7591 65.2239 8.2964 0.1488 -2339.5263 -1683.2927 -1077.1928 47.6824 60.7809 14.6911 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.3030999999998 AuxInfo=1/0/N:12,13,14,23,24,21,22,10,19,20,15,16,18,7,9,5,11,6,17,8,4,3,2,1/E:(1,2,3)(4,5)/CRV:6.3,7.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:52SNNCC3C3CC3C3CC3CCCC3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2;s2;s1s6;s5s8;s7;s2;s4;s4;s4;s5;s6s15;s1s11;s3s10;s11;s17;s19;s20s21;s3;s3;s7;s7;s10;s10;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s18;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2215318 0.1454308 0.0931649 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 289 289 289 290 290 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 20910 NPrTT= 103872 LenC2= 17464 LenP2D= 52669. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 3.95D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 288 289 289 289 290 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1322.65213656037 -1322.74179456246 -0.089658002087 -1323.06666742469 -0.324872862233 -1322.01962246396 1.047044960732 -1323.07970793432 -1.060085470363 -1323.20186978500 -0.122161850677 -1323.20285306681 -0.000983281816 -1323.20296541669 -0.000112349878 -1323.20300374177 -0.000038325084 -1323.20297468080 0.000029060972 -1323.20297482601 -0.000000145202 -1323.20297507933 -0.000000253325 -1323.20297544239 -0.000000363064 -1323.20297550026 -0.000000057862 -1323.20297550195 -0.000000001689 -1323.20297550197 -0.000000000027 -1323.20297550201 -0.000000000036 -1323.20297550209 -0.000000000078 -1323.20297550 18 1.318509702510e+03 -7.458673775607e+03 2.634468619104e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1089134298. IVT= 300158 IEndB= 300158 NGot= 2818572288 MDV= 1743624151 LenX= 1743624151 LenY= 1743531294 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 46360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.43966375e-01 -1.10583307e+00 -2.41994554e-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 16 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 -0.016138716 0.020977843 -0.007606696 0.004789492 -0.001405163 -0.016928100 0.009646233 -0.011719091 0.014705766 -0.047135627 -0.010809573 0.006660699 -0.016902626 0.005039919 0.002148704 0.005794368 0.004541385 0.004150510 0.005162379 -0.002151550 0.005159786 -0.008359909 -0.010211045 0.003066710 0.015257300 0.012805988 -0.000522427 0.003625565 -0.003357721 -0.003119452 -0.004870927 -0.006382480 0.003021793 0.005345839 0.000904881 -0.001169363 0.005344686 0.000742093 -0.000307256 0.010062861 -0.001294626 -0.001532317 0.013171989 -0.004948863 -0.003621561 0.002648679 -0.008883605 -0.003941739 0.008370103 0.009581826 0.005972587 -0.004034292 0.018252908 -0.000228771 0.009289250 -0.006343868 -0.004028543 -0.010888521 0.000251897 0.000121655 0.007753018 -0.003658581 -0.001644568 0.006503358 0.014495286 0.004323005 0.008049403 0.005311955 0.004611323 0.006812171 -0.000515441 0.014872093 -0.008188309 -0.002667801 -0.000024750 0.003909595 0.007815299 0.000702565 0.004279917 0.004824858 0.001938168 -0.006234050 -0.003974658 0.001921632 -0.004040209 0.002353862 0.001224250 -0.006274790 -0.000206380 -0.000913039 0.004342804 -0.005424229 -0.000811467 0.002258207 0.003198985 0.004809366 0.004346068 -0.005439910 -0.000813405 -0.005796505 -0.000355054 0.002628455 0.000792542 0.003613531 -0.005105922 0.000564177 0.004740467 -0.004910357 -0.003248795 -0.004948518 0.000336810 0.002057050 0.004406346 0.004836329 -0.002532722 -0.004918631 0.000202024 0.008102555 -0.000383603 -0.000485630 0.006690081 0.001580205 -0.003545472 -0.008969891 -0.009076392 -0.012184738 -0.001083565 -0.007643579 -0.001257001 -0.006243677 0.001969656 0.000199319 0.005976730 -0.001166857 0.000561229 0.001705066 0.006059298 0.001672138 0.003295177 0.003704069 -0.004306704 -0.005171536 -0.010544491 -0.009358334 0.000811920 -0.002985115 0.004871922 0.004599772 -0.004232849 0.000963775 -0.011205225 -0.006365647 -0.007640847 -0.004038467 0.004842762 0.000325847 0.047135627 0.007583276 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1323.22322688903 -1323.22323439712 -0.000007508096 -1323.22323425222 0.000000144903 -1323.22323444540 -0.000000193186 -1323.22323446255 -0.000000017149 -1323.22323446406 -0.000000001511 -1323.22323446419 -0.000000000124 -1323.22323446423 -0.000000000042 -1323.22323446 8 1.317221750265e+03 -7.394907348387e+03 2.603399060380e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1089134298. IVT= 300158 IEndB= 300158 NGot= 2818572288 MDV= 1743624151 LenX= 1743624151 LenY= 1743531294 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 46360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.091300 -14.036934 -13.992803 -9.954434 -9.952284 -9.940017 -9.934510 -9.933584 -9.925879 -9.918286 -9.912557 -9.911364 -9.905962 -9.905683 -9.904296 -9.903767 -9.903459 -9.901491 -9.900079 -9.899728 -9.899200 -9.880622 -9.880379 -9.880266 -7.693011 -5.716066 -5.711436 -5.702005 -0.884410 -0.838635 -0.784323 -0.779010 -0.744197 -0.720879 -0.710681 -0.685015 -0.675780 -0.658285 -0.638273 -0.637137 -0.617669 -0.612061 -0.607008 -0.573231 -0.570430 -0.542072 -0.536608 -0.520418 -0.514838 -0.494051 -0.477916 -0.459362 -0.435496 -0.427280 -0.424158 -0.421770 -0.410835 -0.409735 -0.399481 -0.394726 -0.387687 -0.386900 -0.383230 -0.378497 -0.370045 -0.368391 -0.357296 -0.348515 -0.345560 -0.345107 -0.341185 -0.333389 -0.328067 -0.326350 -0.325032 -0.321088 -0.318166 -0.315506 -0.308638 -0.303732 -0.296987 -0.290179 -0.286304 -0.281168 -0.273561 -0.267137 -0.257584 -0.226293 -0.222110 -0.195074 -0.164126 -0.152987 -0.044942 -0.035703 -0.033591 -0.009699 0.011064 0.034489 0.064705 0.071666 0.077491 0.092105 0.094218 0.098933 0.102928 0.107410 0.110661 0.112037 0.113947 0.120299 0.123077 0.124159 0.127864 0.134577 0.139333 0.142236 0.145226 0.148355 0.151341 0.155756 0.160394 0.162554 0.167559 0.168260 0.169742 0.174618 0.178759 0.179569 0.187372 0.189585 0.197779 0.199944 0.206448 0.213606 0.217703 0.218713 0.220324 0.227846 0.238336 0.239047 0.240701 0.244676 0.245527 0.255293 0.259837 0.267162 0.275426 0.281198 0.282762 0.284954 0.287388 0.290779 0.298730 0.301949 0.308335 0.313282 0.315992 0.322184 0.329141 0.333878 0.339752 0.345909 0.350416 0.352648 0.358441 0.364486 0.366507 0.369223 0.371060 0.373927 0.386210 0.390119 0.391725 0.393553 0.395578 0.399381 0.403960 0.405893 0.405998 0.414280 0.417173 0.421542 0.424729 0.439143 0.446009 0.449657 0.453595 0.461627 0.468122 0.472378 0.478144 0.484898 0.488313 0.494422 0.500928 0.510811 0.525256 0.537090 0.541290 0.555250 0.561178 0.578191 0.587027 0.596120 0.613430 0.619609 0.625126 0.635940 0.640226 0.657259 0.667907 0.676406 0.686574 0.707409 0.714090 0.732501 0.760346 0.766966 0.781809 0.795097 0.830855 0.842651 0.860463 0.872471 0.886867 0.892933 0.897826 0.911037 0.927220 0.929491 0.943421 0.951701 0.955083 0.969591 0.972540 0.986618 0.989781 1.007779 1.018738 1.024928 1.038488 1.046647 1.056341 1.068083 1.084867 1.089088 1.093729 1.099309 1.110875 1.129805 1.139200 1.142103 1.146551 1.157255 1.158323 1.160515 1.167591 1.176546 1.185163 1.206555 1.209764 1.230363 1.258395 1.264538 1.274620 1.288966 1.295191 1.331123 1.358601 1.370575 1.419705 1.471761 1.480905 1.517912 1.547321 1.620901 5.132327 5.170984 5.286290 7.542400 22.296330 22.351240 22.501526 22.545369 22.555099 22.563600 22.580738 22.587348 22.593162 22.610379 22.627925 22.634763 22.643667 22.666825 22.674094 22.684662 22.700907 22.720410 22.762721 22.787633 22.819265 31.527290 31.566647 191.814809 121.095816 22.046588 22.050101 15.956122 15.955584 15.958098 15.954129 15.953387 15.958697 15.960494 15.957699 15.957707 15.954865 15.954934 15.953649 15.954983 15.955011 15.953227 15.955995 15.953851 15.956450 15.956194 15.956571 15.956669 18.391921 17.451838 17.459306 17.472645 1.801332 1.745308 1.506063 1.601021 1.498660 1.568714 1.579194 1.602265 1.652751 1.641421 1.426007 1.728734 1.440950 1.336308 1.655012 1.481382 1.566523 1.474487 1.459286 1.397137 1.553231 1.266176 1.555267 1.253304 0.992172 1.229397 1.227332 1.157596 1.341800 1.215820 1.155536 1.367764 1.175197 1.067480 1.292273 1.156644 1.251783 1.278353 1.261883 1.069019 1.202270 1.016297 1.186192 1.362934 1.104694 1.134639 1.094813 1.363427 1.288707 1.070294 1.401010 1.437837 1.129734 1.306985 1.488899 1.462064 1.426430 1.380637 1.377054 1.173917 1.243638 1.507383 1.650865 1.727045 1.508491 1.434374 1.454988 1.652635 1.910607 2.331757 1.155684 1.510197 1.070538 1.407056 1.554070 1.423371 1.290396 1.332116 1.337892 1.226409 1.481862 1.174805 1.227790 1.216458 1.247199 1.138214 1.177564 1.161449 1.305691 1.265111 1.317988 1.234283 1.358679 1.080915 1.195545 1.307445 1.232610 1.288392 1.007649 1.278084 1.144939 1.308421 1.459910 1.328617 1.342414 1.246579 1.422286 1.326983 1.370617 1.154080 1.279317 1.520459 1.479091 1.399402 1.587989 1.364391 1.615736 1.556793 1.393660 1.583496 1.437964 1.391296 1.262387 1.357350 1.481066 1.393381 1.625521 1.559467 1.460474 1.509755 1.716714 1.462442 1.678250 1.751700 1.659986 1.768120 1.604550 1.824546 1.906810 2.105285 2.025915 1.905319 1.791498 1.726843 1.309181 1.685676 1.689118 1.877475 1.672406 1.985274 1.888050 2.091958 2.095954 2.151556 1.993604 2.319622 2.198922 2.170921 2.006411 2.129313 1.999406 2.084885 1.980059 1.988137 1.935935 2.003059 2.360604 1.993441 2.200562 2.077304 2.043009 2.041096 1.928293 2.238254 1.860889 1.865555 2.427180 3.099954 2.288740 3.169701 2.927459 2.290421 2.260759 2.385910 2.384715 2.235540 2.237833 2.174065 2.379172 2.296267 2.284398 2.184659 2.830534 2.666269 2.571232 2.618693 2.576294 2.668579 2.770026 2.839045 3.053811 2.892757 2.858704 2.800997 3.159713 2.950123 2.996687 2.944711 2.844685 2.907537 2.808540 2.718850 2.701507 2.830823 2.853123 2.815986 2.602031 2.848377 2.729994 2.651143 2.796836 2.629990 2.791818 2.653100 2.797241 2.672051 2.739828 2.781752 2.734230 2.702826 2.894437 2.900407 2.864265 2.625899 2.809658 2.603143 2.737780 2.911100 2.826387 3.006627 2.847960 3.143312 3.553737 3.100387 3.022437 3.044047 3.403548 3.985493 13.848998 13.873300 13.873074 29.832281 57.408525 57.408940 57.398622 57.409684 57.398860 57.407272 57.405999 57.403751 57.398353 57.400133 57.402325 57.398106 57.397125 57.395205 57.385876 57.394826 57.402360 57.388009 57.401484 57.383844 57.385853 80.072101 80.069550 495.379858 1.317221750265D+03 PT19928S 2017-08-22T09:58:49.000+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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 0.74102 1.22737 0.97775 1.00640 1.07846 0.86087 1.79271 1.79405 1.81061 0.21124 0.21117 0.20896 0.63465 0.65019 0.85619 0.36848 0.41988 0.91089 1.15903 0.83119 0.80331 0.74586 0.96220 0.99128 1.16368 0.07236 0.12881 0.37527 1.15937 0.83089 0.83580 0.72384 0.99037 1.01619 1.01873 0.11480 0.17003 0.17310 1.17435 0.81393 0.72493 0.51638 0.86722 0.85959 0.85262 0.03795 0.02683 0.01675 1.17431 0.81385 0.75636 0.36683 0.91833 0.92765 0.78393 -0.14885 -0.40326 0.19151 1.17430 0.81393 0.75961 0.29197 0.83030 0.93978 0.83250 -0.02868 -0.36918 0.17888 1.17425 0.81419 0.72863 0.67967 0.89464 0.86403 0.89981 0.18945 0.13645 0.13826 1.17428 0.81377 0.73176 0.73475 0.94473 0.84314 0.83966 0.16628 -0.04502 0.27545 1.17429 0.81388 0.74454 0.57656 0.91686 0.94328 0.79063 0.09418 0.19911 0.24146 1.17420 0.81411 0.72335 0.62674 0.91416 0.89166 0.89127 0.15089 0.11798 0.13527 1.17431 0.81397 0.76250 0.27112 0.92881 0.84424 0.82568 -0.26898 -0.05504 0.16513 1.17427 0.81423 0.72708 0.69400 0.92281 0.90186 0.88110 0.21786 0.21049 0.16960 1.17427 0.81423 0.72718 0.69386 0.91395 0.90549 0.88621 0.20724 0.21692 0.17430 1.17425 0.81421 0.72468 0.71362 0.89616 0.89076 0.92124 0.22599 0.17669 0.22791 1.17429 0.81393 0.74634 0.55497 0.92292 0.94345 0.78359 0.12974 0.19857 0.24480 1.17428 0.81397 0.74590 0.53789 0.93981 0.91115 0.80168 0.08445 0.09002 0.27313 1.17428 0.81388 0.73676 0.68675 0.84482 0.93651 0.84818 -0.00726 0.09795 0.26104 1.17428 0.81416 0.73240 0.60427 0.91289 0.88762 0.85887 0.18833 0.11656 0.09754 1.17428 0.81406 0.74971 0.50834 0.90701 0.93792 0.80752 0.07512 0.10526 0.24988 1.17433 0.81406 0.75160 0.52265 0.93113 0.91729 0.78814 0.05599 0.11606 0.21838 1.17436 0.81409 0.75286 0.52438 0.94261 0.91069 0.77851 0.15190 -0.00039 0.23114 1.17434 0.81414 0.75343 0.50583 0.91787 0.93186 0.78992 -0.01110 0.12929 0.23950 1.17426 0.81428 0.73630 0.67413 0.89263 0.87342 0.92982 0.16297 0.16343 0.21659 1.17425 0.81430 0.73431 0.69029 0.87240 0.92073 0.90690 0.15702 0.20923 0.18591 0.51769 0.23385 0.51791 0.23132 0.51751 0.22014 0.52414 0.21803 0.52039 0.21138 0.51524 0.27330 0.51744 0.26708 0.51441 0.25863 0.51745 0.26720 0.51531 0.27310 0.51451 0.25929 0.51571 0.26390 0.51518 0.25998 0.51568 0.26283 0.52152 0.23593 0.52263 0.23837 0.52101 0.25412 0.52088 0.30485 0.52173 0.23146 0.51822 0.23674 0.52044 0.24621 0.52022 0.24432 0.51737 0.25332 0.51826 0.28983 0.51687 0.25283 0.51637 0.25948 0.51767 0.28936 0.51863 0.23258 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 S 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 0.239094 -0.232982 -0.033115 0.109455 0.619368 0.576608 -0.519398 -0.478795 -0.494777 -0.439632 0.538263 -0.713305 -0.713647 -0.765519 -0.512613 -0.372275 -0.392906 -0.386923 -0.329101 -0.289620 -0.280141 -0.245092 -0.637837 -0.665339 0.248453 0.250767 0.262348 0.257823 0.268232 0.211455 0.215479 0.226965 0.215352 0.211593 0.226200 0.220398 0.224838 0.221493 0.242555 0.239000 0.224875 0.174265 0.246813 0.245048 0.233358 0.235463 0.229313 0.191915 0.230308 0.224149 0.192979 0.248790 0.00000 -9.94002 -9.93451 -9.93358 -9.92588 -9.91829 -9.91256 -9.91136 -9.90596 -9.90568 -9.90430 -9.90377 -9.90346 -9.90149 -9.90008 -9.89973 -9.89920 -9.88062 -9.88038 -9.88027 -7.69301 -5.71607 -5.71144 -5.70200 -0.88441 -0.83863 -0.78432 -0.77901 -0.74420 -0.72088 -0.71068 -0.68502 -0.67578 -0.65829 -0.63827 -0.63714 -0.61767 -0.61206 -0.60701 -0.57323 -0.57043 -0.54207 -0.53661 -0.52042 -0.51484 -0.49405 -0.47792 -0.45936 -0.43550 -0.42728 -0.42416 -0.42177 -0.41084 -0.40974 -0.39948 -0.39473 -0.38769 -0.38690 -0.38323 -0.37850 -0.37005 -0.36839 -0.35730 -0.34851 -0.34556 -0.34511 -0.34119 -0.33339 -0.32807 -0.32635 -0.32503 -0.32109 -0.31817 -0.31551 -0.30864 -0.30373 -0.29699 -0.29018 -0.28630 -0.28117 -0.27356 -0.26714 -0.25758 -0.22629 -0.22211 -0.19507 -0.16413 -0.15299 -0.04494 -0.03570 -0.03359 -0.00970 0.01106 0.03449 0.06470 0.07167 0.07749 0.09210 0.09422 0.09893 0.10293 0.10741 0.11066 0.11204 0.11395 0.12030 0.12308 0.12416 0.12786 0.13458 0.13933 0.14224 0.14523 0.14836 0.15134 0.15576 0.16039 0.16255 0.16756 0.16826 0.16974 0.17462 0.17876 0.17957 0.18737 0.18958 0.19778 0.19994 0.20645 0.21361 0.21770 0.21871 0.22032 0.22785 0.23834 0.23905 0.24070 0.24468 0.24553 0.25529 0.25984 0.26716 0.27543 0.28120 0.28276 0.28495 0.28739 0.29078 0.29873 0.30195 0.30834 0.31328 0.31599 0.32218 0.32914 0.33388 0.33975 0.34591 0.35042 0.35265 0.35844 0.36449 0.36651 0.36922 0.37106 0.37393 0.38621 0.39012 0.39173 0.39355 0.39558 0.39938 0.40396 0.40589 0.40600 0.41428 0.41717 0.42154 0.42473 0.43914 0.44601 0.44966 0.45360 0.46163 0.46812 0.47238 0.47814 0.48490 0.48831 0.49442 0.50093 0.51081 0.52526 0.53709 0.54129 0.55525 0.56118 0.57819 0.58703 0.59612 0.61343 0.61961 0.62513 0.63594 0.64023 0.65726 0.66791 0.67641 0.68657 0.70741 0.71409 0.73250 0.76035 0.76697 0.78181 0.79510 0.83085 0.84265 0.86046 0.87247 0.88687 0.89293 0.89783 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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 0.74105 1.22733 0.97827 1.00662 1.07846 0.88621 1.79309 1.79365 1.80881 0.21146 0.21150 0.20953 0.63503 0.64077 0.82935 0.41880 0.44998 0.88114 1.15909 0.83114 0.80626 0.75604 0.94944 0.97637 1.16901 0.07597 0.11979 0.38664 1.15941 0.83092 0.83339 0.73237 1.03642 1.03329 0.93675 0.20156 0.21545 0.09799 1.17439 0.81396 0.72501 0.51837 0.84812 0.86048 0.85329 0.06033 0.01149 0.00929 1.17441 0.81390 0.75293 0.42064 0.89877 0.90834 0.77079 -0.13211 -0.36601 0.19912 1.17434 0.81395 0.75879 0.32888 0.82623 0.93418 0.82237 -0.02525 -0.33408 0.18496 1.17430 0.81420 0.72868 0.68802 0.88711 0.85435 0.89499 0.20256 0.12071 0.14203 1.17435 0.81380 0.73154 0.71901 0.93333 0.82308 0.83553 0.14034 -0.02627 0.26195 1.17433 0.81391 0.74529 0.58886 0.91375 0.93488 0.78150 0.09511 0.18221 0.24679 1.17427 0.81416 0.72364 0.63185 0.92165 0.86505 0.88233 0.17523 0.09272 0.12837 1.17436 0.81400 0.76221 0.30603 0.92142 0.84042 0.81566 -0.24998 -0.04541 0.16310 1.17429 0.81426 0.72602 0.69926 0.91870 0.89934 0.87684 0.21544 0.21175 0.16375 1.17429 0.81426 0.72597 0.69994 0.91133 0.90050 0.88324 0.20648 0.21408 0.17098 1.17426 0.81424 0.72352 0.71727 0.89663 0.88858 0.91791 0.22102 0.16658 0.22938 1.17435 0.81396 0.74670 0.57026 0.91369 0.93510 0.77378 0.10651 0.18707 0.25292 1.17431 0.81398 0.74561 0.54780 0.93367 0.90367 0.79856 0.08488 0.09596 0.27765 1.17436 0.81391 0.73658 0.67441 0.82553 0.92475 0.84085 0.03179 0.08613 0.23349 1.17436 0.81419 0.73056 0.62501 0.88634 0.87127 0.86171 0.17269 0.09679 0.11590 1.17432 0.81408 0.74935 0.52310 0.89710 0.93176 0.80526 0.08796 0.09088 0.25035 1.17437 0.81408 0.75265 0.53638 0.92207 0.91185 0.78333 0.04576 0.12321 0.21303 1.17440 0.81412 0.75287 0.54018 0.93368 0.89958 0.77466 0.14209 -0.00343 0.23320 1.17439 0.81418 0.75258 0.52439 0.90235 0.92114 0.78998 0.00204 0.12981 0.24243 1.17431 0.81432 0.73466 0.68238 0.89366 0.86570 0.91232 0.17617 0.15997 0.20121 1.17429 0.81435 0.73325 0.69445 0.90274 0.92147 0.85217 0.19116 0.20702 0.13843 0.51453 0.24639 0.51474 0.23796 0.51319 0.25281 0.51602 0.23716 0.51665 0.22205 0.51110 0.28191 0.51329 0.27237 0.51060 0.26497 0.51338 0.27208 0.51107 0.28172 0.51062 0.26532 0.51147 0.27059 0.51136 0.27020 0.51150 0.26933 0.51783 0.25432 0.51919 0.23903 0.51634 0.26762 0.50975 0.31662 0.51921 0.23971 0.51447 0.24277 0.51611 0.25776 0.51553 0.25352 0.51373 0.26105 0.50871 0.30397 0.51310 0.26319 0.51308 0.26498 0.50818 0.30707 0.51543 0.24314 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 S 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 0.198956 -0.229764 -0.077536 0.125271 0.559212 0.515625 -0.506957 -0.406683 -0.476633 -0.409262 0.498182 -0.699643 -0.701071 -0.749378 -0.474327 -0.376097 -0.341801 -0.348826 -0.324154 -0.276729 -0.261349 -0.253300 -0.614672 -0.629317 0.239087 0.247300 0.233998 0.246827 0.261307 0.206990 0.214344 0.224438 0.214534 0.207207 0.224064 0.217948 0.218441 0.219169 0.227845 0.241779 0.216045 0.173627 0.241083 0.242764 0.226131 0.230948 0.225221 0.187325 0.223713 0.221938 0.184752 0.241432 0.00000 2.53625125e-01 -1.18451836e+00 -2.71432819e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6447 -3.0107 -0.0690 3.0798 -141.4971 -143.5643 -157.9612 -0.8759 -3.1555 3.8894 6.1771 4.1099 -10.2870 -0.8759 -3.1555 3.8894 7.0055 -16.8899 15.9263 48.0316 -10.6382 1.1527 19.9729 -17.2556 26.5297 9.9407 -8997.2652 -5637.5582 -685.3821 265.4997 -98.4318 172.8358 100.1114 -49.7861 15.2981 -2397.3576 -1679.0074 -1146.8880 46.7546 47.5669 26.4799 0 -1323.2232345 6.171E-9 5.139E-6 4.5925376,3.0555823,-7.6481199,-0.6511905,-2.3460345,2.891678 C01 [X(C21H28N2S1)] 0.2536251 -1.1845184 -0.0271433 @ -0.000004794 0.000010354 0.000009642 0.000000371 -0.000002058 0.000010924 0.000000998 0.000013279 -0.000009534 -0.000004139 0.000003051 -0.000005834 -0.000006975 0.000002752 0.000001141 0.000007632 -0.000000024 -0.000004454 -0.000004057 0.000005284 0.000005285 0.000015288 0.000001208 0.000002797 -0.000005581 0.000005930 0.000002777 -0.000003514 0.000017712 0.000001359 -0.000000982 -0.000005420 -0.000007108 0.000000822 -0.000003478 0.000003651 -0.000000033 -0.000000933 -0.000000913 0.000005960 0.000002742 0.000000323 -0.000002553 -0.000006770 -0.000000108 0.000005417 0.000004215 -0.000001363 -0.000001699 -0.000013077 0.000004027 0.000003302 -0.000019396 -0.000006794 -0.000006381 -0.000002713 0.000004288 -0.000006151 0.000002041 0.000004631 0.000009338 -0.000005418 0.000007809 0.000002385 0.000008027 0.000008613 0.000001290 -0.000006999 -0.000013935 -0.000003040 0.000000427 -0.000004326 -0.000004549 -0.000000610 -0.000001743 0.000002964 0.000000081 0.000002527 0.000001509 -0.000000755 0.000002660 -0.000002357 -0.000005471 0.000003529 -0.000003849 0.000001782 0.000003923 -0.000000333 -0.000000545 -0.000001826 0.000000543 -0.000003414 -0.000002736 0.000000614 -0.000001666 0.000001116 -0.000000673 0.000000412 -0.000003359 0.000000327 0.000003679 -0.000001591 -0.000000498 0.000004960 -0.000002517 0.000000233 0.000004762 0.000000375 0.000000463 0.000000759 0.000002551 -0.000001519 0.000002156 0.000005124 0.000001810 0.000000042 -0.000003459 0.000002858 -0.000001128 -0.000004229 0.000003059 0.000001490 -0.000004873 -0.000005701 0.000005373 -0.000004411 0.000006928 -0.000009594 0.000000727 0.000000909 0.000001051 0.000008367 0.000002221 -0.000004576 0.000003795 -0.000000496 0.000000231 0.000008886 0.000000163 0.000001077 -0.000004500 -0.000000636 0.000000090 -0.000007144 -0.000000248 0.000000872 -0.000003672 0.000000845 -0.000005100 -0.000003993 -0.000004356 -0.000006208 -0.000003768 -0.000003135 -0.000000485 -0.000002656 312.3030999999998 AuxInfo=1/0/N:12,13,14,23,24,21,22,10,19,20,15,16,18,7,9,5,11,6,17,8,4,3,2,1/E:(1,2,3)(4,5)/CRV:6.3,7.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:52SNNCC3C3CC3C3CC3CCCC3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2;s2;s1s6;s5s8;s7;s2;s4;s4;s4;s5;s6s15;s1s11;s3s10;s11;s17;s19;s20s21;s3;s3;s7;s7;s10;s10;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s18;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000114320 EM64L-G09RevD.01 22-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C21H28N2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 312.3030999999998 0 1 AuxInfo=1/0/N:12,13,14,23,24,21,22,10,19,20,15,16,18,7,9,5,11,6,17,8,4,3,2,1/E:(1,2,3)(4,5)/CRV:6.3,7.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:52SNNCC3C3CC3C3CC3CCCC3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2;s2;s1s6;s5s8;s7;s2;s4;s4;s4;s5;s6s15;s1s11;s3s10;s11;s17;s19;s20s21;s3;s3;s7;s7;s10;s10;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s18;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14025.inp" -scrdir="/scratch/" chk=000114320-Freq.chk nprocshared=8 mem=31GB #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 000114320 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 32 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 31.9720718 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000570 0.000093 0.104509 0.023998 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.370055e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2151.0632917024 304 700 304 92 92 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 52 52 52 1.00e+00 60 F C21H28N2S 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 0 312.3030999999998 AuxInfo=1/0/N:12,13,14,23,24,21,22,10,19,20,15,16,18,7,9,5,11,6,17,8,4,3,2,1/E:(1,2,3)(4,5)/CRV:6.3,7.3,9.3,10.3,11.3,12.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:52SNNCC3C3CC3C3CC3CCCC3C3C3CC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s2;s2;s1s6;s5s8;s7;s2;s4;s4;s4;s5;s6s15;s1s11;s3s10;s11;s17;s19;s20s21;s3;s3;s7;s7;s10;s10;s9;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s16;s18;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2215318 0.1454308 0.0931649 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= 20910 NPrTT= 103872 LenC2= 17464 LenP2D= 52669. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 3.95D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 287 288 289 289 289 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1322.71915412090 -1322.79976593494 -0.080611814039 -1323.09297079154 -0.293204856599 -1322.02169597248 1.071274819060 -1323.09389970654 -1.072203734061 -1323.22231023291 -0.128410526367 -1323.22276076630 -0.000450533395 -1323.22294349312 -0.000182726821 -1323.22295730865 -0.000013815526 -1323.22296158746 -0.000004278815 -1323.22314677917 -0.000185191711 -1323.22314752892 -0.000000749751 -1323.22314736638 0.000000162548 -1323.22314758610 -0.000000219723 -1323.22314759173 -0.000000005634 -1323.22314759233 -0.000000000595 -1323.22314759244 -0.000000000111 -1323.22314759247 -0.000000000026 -1323.22314759 18 1.317222152326e+03 -7.394907895987e+03 2.603399304366e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1089134806. IVT= 300666 IEndB= 300666 NGot= 4160749568 MDV= 3085800923 LenX= 3085800923 LenY= 3085708066 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 46360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 4160748740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1088849364. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 46360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 1.95D-14 1.00D-09 XBig12= 6.16D+02 1.16D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 1.95D-14 1.00D-09 XBig12= 1.52D+02 1.77D+00. 156 vectors produced by pass 2 Test12= 1.95D-14 1.00D-09 XBig12= 7.95D-01 9.73D-02. 156 vectors produced by pass 3 Test12= 1.95D-14 1.00D-09 XBig12= 3.43D-04 9.48D-04. 84 vectors produced by pass 4 Test12= 1.95D-14 1.00D-09 XBig12= 4.02D-08 1.84D-05. 11 vectors produced by pass 5 Test12= 1.95D-14 1.00D-09 XBig12= 5.34D-12 1.35D-07. 2 vectors produced by pass 6 Test12= 1.95D-14 1.00D-09 XBig12= 1.95D-15 2.63D-09. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 721 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 272.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 336.922 42.530 319.035 3.619 14.347 160.426 582.146 66.650 584.133 11.121 38.128 269.407 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4724S 2017-08-22T10:08:49.000+02:00 -88.09130 -14.03690 -13.99280 -9.95442 -9.95228 -9.94000 -9.93451 -9.93358 -9.92588 -9.91828 -9.91256 -9.91136 -9.90596 -9.90569 -9.90430 -9.90376 -9.90346 -9.90149 -9.90007 -9.89974 -9.89920 -9.88061 -9.88038 -9.88027 -7.69301 -5.71607 -5.71144 -5.70201 -0.88440 -0.83863 -0.78432 -0.77901 -0.74420 -0.72088 -0.71068 -0.68501 -0.67578 -0.65828 -0.63827 -0.63714 -0.61766 -0.61206 -0.60701 -0.57323 -0.57043 -0.54207 -0.53661 -0.52042 -0.51484 -0.49405 -0.47792 -0.45936 -0.43550 -0.42728 -0.42415 -0.42177 -0.41083 -0.40973 -0.39948 -0.39472 -0.38768 -0.38689 -0.38323 -0.37849 -0.37004 -0.36839 -0.35730 -0.34852 -0.34556 -0.34511 -0.34118 -0.33339 -0.32806 -0.32635 -0.32504 -0.32109 -0.31817 -0.31551 -0.30864 -0.30373 -0.29699 -0.29018 -0.28630 -0.28117 -0.27356 -0.26713 -0.25759 -0.22629 -0.22211 -0.19507 -0.16413 -0.15298 -0.04494 -0.03569 -0.03360 -0.00970 0.01106 0.03449 0.06470 0.07166 0.07749 0.09210 0.09422 0.09893 0.10294 0.10741 0.11065 0.11203 0.11395 0.12030 0.12308 0.12416 0.12786 0.13458 0.13934 0.14224 0.14523 0.14834 0.15135 0.15576 0.16039 0.16256 0.16757 0.16827 0.16975 0.17461 0.17875 0.17957 0.18735 0.18959 0.19778 0.19996 0.20647 0.21360 0.21770 0.21872 0.22034 0.22785 0.23834 0.23904 0.24070 0.24469 0.24553 0.25530 0.25986 0.26716 0.27543 0.28119 0.28275 0.28496 0.28739 0.29078 0.29873 0.30194 0.30834 0.31330 0.31601 0.32219 0.32915 0.33390 0.33976 0.34593 0.35044 0.35265 0.35846 0.36449 0.36651 0.36924 0.37106 0.37391 0.38621 0.39011 0.39173 0.39356 0.39557 0.39939 0.40396 0.40588 0.40597 0.41427 0.41717 0.42157 0.42473 0.43915 0.44601 0.44965 0.45358 0.46161 0.46812 0.47239 0.47814 0.48492 0.48829 0.49443 0.50092 0.51081 0.52526 0.53708 0.54130 0.55528 0.56119 0.57822 0.58704 0.59615 0.61346 0.61961 0.62515 0.63595 0.64023 0.65726 0.66797 0.67642 0.68657 0.70743 0.71415 0.73249 0.76037 0.76695 0.78182 0.79512 0.83087 0.84267 0.86047 0.87247 0.88688 0.89292 0.89784 0.91104 0.92722 0.92950 0.94343 0.95172 0.95508 0.96959 0.97255 0.98663 0.98978 1.00778 1.01874 1.02494 1.03850 1.04665 1.05636 1.06808 1.08488 1.08908 1.09377 1.09931 1.11088 1.12981 1.13923 1.14211 1.14656 1.15726 1.15834 1.16054 1.16760 1.17655 1.18516 1.20661 1.20977 1.23036 1.25839 1.26453 1.27462 1.28899 1.29520 1.33113 1.35859 1.37060 1.41972 1.47175 1.48090 1.51792 1.54734 1.62096 5.13233 5.17098 5.28630 7.54241 22.29633 22.35124 22.50152 22.54537 22.55510 22.56360 22.58074 22.58735 22.59316 22.61038 22.62793 22.63475 22.64367 22.66683 22.67409 22.68466 22.70091 22.72041 22.76272 22.78764 22.81926 31.52730 31.56668 191.81481 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 S 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 0.198768 -0.229787 -0.077355 0.125108 0.559148 0.515487 -0.506844 -0.406594 -0.476555 -0.409112 0.498679 -0.699576 -0.701019 -0.749144 -0.474271 -0.376024 -0.341929 -0.349113 -0.324325 -0.276805 -0.261332 -0.253318 -0.614844 -0.629212 0.239102 0.247196 0.233996 0.246806 0.261291 0.206982 0.214344 0.224428 0.214547 0.207219 0.224054 0.217880 0.218338 0.219083 0.227877 0.241754 0.216070 0.173669 0.241115 0.242781 0.226130 0.230954 0.225252 0.187328 0.223734 0.221895 0.184738 0.241404 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 S N N C C C C C C C C C C C C C C C C C C C C C 0.198768 -0.229787 -0.077355 0.125108 0.559148 0.515487 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -10.7707 9.6992 32.3373 35.4720 38.4889 77.7344 100.2696 114.4115 130.4572 145.4281 172.9238 179.0789 195.7762 197.3716 225.8070 236.0596 237.2977 244.5291 247.6007 271.7935 289.0304 305.4776 317.1487 326.0341 336.9845 362.8384 369.5377 378.5638 414.7098 423.4467 427.7670 439.4776 443.3170 448.8779 473.9272 492.6721 497.1188 542.4312 545.5625 607.6370 622.6235 649.0952 671.5480 699.6965 717.6433 732.7932 747.8480 767.5831 770.0186 812.9799 814.7233 834.5927 840.5710 861.5684 888.0369 905.2128 917.3861 922.9661 932.5328 936.0050 945.1592 966.1832 999.6275 1018.7049 1026.3961 1029.0068 1031.3345 1034.3637 1037.7273 1048.0800 1070.7393 1092.3461 1098.9609 1103.4695 1126.1495 1135.5388 1144.3458 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