Gaussian 09 GINC-KIMIK2031 CBGUSER 000210561 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 310.2408999999998 0 1 AuxInfo=1/0/N:11,12,13,24,25,20,22,21,23,16,18,17,19,5,9,10,4,6,7,14,15,8,3,2,1/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(15,16)(18,19)(20,21)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.3,21.3/rA:54OONCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s3;s2s4;s1s6;s1s7;s4;s6;s7;s8;s8;s14;s15;s14;s15;s16;s17;s18;s19;s20s22;s21s23;s4;s5;s5;s6;s7;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s2;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23085.inp" -scrdir="/scratch/" chk=000210561.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000210561 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 9 10 8 44 5 6 7 5 8 11 26 27 28 9 12 29 10 13 30 14 15 31 32 33 34 35 36 37 38 39 40 41 42 43 16 18 17 19 20 45 21 46 22 47 23 48 24 49 25 50 24 51 25 52 53 54 1.4403 1.4402 1.4496 0.9835 1.4967 1.4973 1.4968 1.5488 1.5604 1.5298 1.1194 1.1142 1.1115 1.5466 1.5332 1.1261 1.5473 1.5336 1.1248 1.5244 1.5268 1.1041 1.1037 1.1036 1.104 1.1007 1.0961 1.0955 1.102 1.0935 1.097 1.1026 1.0938 1.0941 1.4017 1.4028 1.4013 1.4027 1.3975 1.0933 1.3982 1.0889 1.3973 1.0882 1.3967 1.0925 1.3981 1.0886 1.3981 1.0885 1.3987 1.0884 1.3987 1.0887 1.0881 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 8 5 5 6 5 5 5 8 8 11 3 3 3 4 4 27 3 3 3 9 9 12 3 3 3 10 10 13 2 2 2 4 4 14 1 1 1 6 6 31 1 1 1 7 7 33 4 4 4 35 35 36 6 6 6 38 38 39 7 7 7 41 41 42 8 8 16 8 8 17 14 14 20 15 15 21 14 14 22 15 15 23 16 16 24 17 17 25 18 18 24 19 19 25 20 20 22 21 21 23 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 15 15 15 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 10 44 6 7 7 8 11 26 11 26 26 4 27 28 27 28 28 9 12 29 12 29 29 10 13 30 13 30 30 4 14 15 14 15 15 6 31 32 31 32 32 7 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 16 18 18 17 19 19 20 45 45 21 46 46 22 47 47 23 48 48 24 49 49 25 50 50 24 51 51 25 52 52 22 53 53 23 54 54 112.2906 109.635 112.6492 112.2446 115.0902 109.5976 110.8067 108.5643 110.9941 108.2176 108.5839 109.6787 112.3195 109.6648 110.0517 109.1009 105.9238 108.0643 116.0937 105.5421 110.6479 107.9332 108.18 107.8976 116.0759 105.7736 110.4243 107.8882 108.421 108.1034 104.959 108.3413 112.4859 113.5006 109.0177 111.7192 108.892 102.216 111.1922 112.3205 110.1247 111.6141 102.2582 108.9585 112.3269 111.1844 110.1282 110.0053 112.0569 112.0664 106.9299 107.6541 107.8949 110.7652 111.5592 111.7071 107.4166 107.619 107.5681 110.6149 112.1909 111.4249 107.535 107.2999 107.5513 120.2742 120.0639 119.6612 121.6591 118.8369 119.4809 120.1087 119.5094 120.3819 120.1249 120.4393 119.4357 120.0336 120.3446 119.6194 120.2861 119.3193 120.3928 120.1686 119.7934 120.0379 120.2319 119.8045 119.9635 120.2144 119.8232 119.9619 120.0912 119.8766 120.0316 119.8121 120.1159 120.0717 119.7806 120.1131 120.1059 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 10 10 10 9 9 9 44 44 44 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 8 8 8 11 11 11 26 26 26 5 5 5 11 11 11 26 26 26 5 5 5 8 8 8 26 26 26 3 3 3 12 12 12 29 29 29 3 3 3 9 9 9 29 29 29 3 3 3 13 13 13 30 30 30 3 3 3 10 10 10 30 30 30 2 2 4 4 15 15 2 2 4 4 14 14 8 8 18 18 8 8 16 16 8 8 19 19 8 8 17 17 14 14 45 45 15 15 46 46 14 14 47 47 15 15 48 48 16 16 49 49 17 17 50 50 18 18 51 51 19 19 52 52 1 1 1 1 1 1 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 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 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 9 9 9 10 10 10 8 8 8 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 25 6 31 32 7 33 34 4 14 15 4 27 28 4 27 28 9 12 29 9 12 29 10 13 30 10 13 30 3 27 28 3 27 28 3 27 28 2 14 15 2 14 15 2 14 15 35 36 37 35 36 37 35 36 37 1 31 32 1 31 32 1 31 32 38 39 40 38 39 40 38 39 40 1 33 34 1 33 34 1 33 34 41 42 43 41 42 43 41 42 43 16 18 16 18 16 18 17 19 17 19 17 19 20 45 20 45 22 47 22 47 21 46 21 46 23 48 23 48 24 49 24 49 25 50 25 50 24 51 24 51 25 52 25 52 22 53 22 53 23 54 23 54 20 53 20 53 21 54 21 54 59.2992 -63.9031 179.5987 -59.5877 -179.8687 63.5808 -52.8067 -173.0608 70.585 75.62 -47.0939 -164.5877 -152.5374 84.7488 -32.7451 -176.2408 58.8176 -60.9714 53.345 -71.5966 168.6143 175.8145 -59.6919 60.5603 -53.5757 70.9179 -168.8299 -168.5771 -44.5291 71.2865 68.5944 -167.3576 -51.542 -50.5663 73.4817 -170.7027 -59.3543 56.0649 -179.5636 63.3631 178.7822 -56.8463 -177.5807 -62.1616 62.2099 -53.0689 65.7399 -172.7941 -175.0843 -56.2754 65.1905 66.0799 -175.1112 -53.6453 -53.9936 67.8936 -168.1829 74.1263 -163.9864 -40.063 -167.6835 -45.7962 78.1272 67.3978 -172.9982 -52.5603 -56.2119 63.3921 -176.17 -174.2515 -54.6475 65.7904 54.5338 168.7135 -67.3595 -73.2845 40.8952 164.8222 168.3878 -77.4325 46.4945 -66.5676 53.5048 174.1633 56.6163 176.6887 -62.6528 174.6176 -65.3099 55.3486 -4.837 175.4854 -122.1398 58.1827 111.0508 -68.6267 -157.4066 24.3496 -37.3321 144.4241 88.8958 -89.348 179.9562 -0.0495 -0.365 179.6294 -179.9177 0.6403 0.4028 -179.0393 -178.9128 1.1803 -0.68 179.4131 179.0439 -0.4637 0.761 -178.7465 0.0739 179.9407 -179.9203 -0.0535 0.1837 -179.9199 -179.9084 -0.012 -0.15 -179.8955 179.2961 -0.4494 -0.3441 179.9545 179.1581 -0.5433 0.1805 179.9614 -179.686 0.0949 0.2378 -179.9895 -179.6585 0.1142 -0.1423 -179.9233 179.6028 -0.1782 -0.1577 -179.9303 179.5433 -0.2294 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 317 324 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 54 54 54 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= 21736 NPrTT= 109423 LenC2= 19187 LenP2D= 59480. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 8.16D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 317 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00150 0.00270 0.00292 0.00328 0.00359 0.00415 0.00441 0.00531 0.00656 0.00949 0.01134 0.01308 0.01419 0.01510 0.01886 0.02034 0.02061 0.02089 0.02093 0.02098 0.02104 0.02108 0.02110 0.02110 0.02113 0.02115 0.02116 0.02117 0.02118 0.02120 0.02121 0.03365 0.03433 0.04166 0.04368 0.04624 0.04765 0.04846 0.04955 0.05167 0.05271 0.05316 0.05355 0.05426 0.05477 0.05563 0.05611 0.05628 0.05636 0.05773 0.05960 0.06163 0.06431 0.07207 0.09399 0.09474 0.09765 0.10491 0.11519 0.11803 0.11940 0.12844 0.14876 0.15369 0.15647 0.15864 0.15998 0.15999 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16008 0.16034 0.16049 0.16080 0.16167 0.16425 0.16551 0.16927 0.17356 0.18071 0.18863 0.19604 0.21022 0.21991 0.21996 0.22000 0.22024 0.22653 0.23485 0.23620 0.24529 0.25720 0.26231 0.26468 0.27198 0.28074 0.28642 0.29050 0.29130 0.29699 0.30334 0.30830 0.30984 0.31065 0.31505 0.32186 0.32369 0.32469 0.32678 0.33064 0.33240 0.33277 0.33292 0.33421 0.33449 0.33606 0.34011 0.34206 0.34248 0.34332 0.34356 0.34436 0.34483 0.34666 0.34713 0.34960 0.34971 0.34982 0.34991 0.35009 0.35035 0.35038 0.35144 0.38308 0.38545 0.38886 0.41648 0.41706 0.41797 0.41901 0.45360 0.45446 0.45611 0.45843 0.45887 0.45916 0.46065 0.47615 0.50723 RFO step: Lambda=-7.51646714D-08. 1 2 0.00121354 0.00000069 0.00000040 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 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 D147 D148 D149 D150 2.78206 2.78299 2.80532 1.87187 2.79383 2.81644 2.81532 2.94296 2.97588 2.91974 2.09574 2.09846 2.09079 2.91975 2.94212 2.09845 2.91917 2.94110 2.09846 2.91822 2.92805 2.10140 2.08420 2.08421 2.10143 2.08563 2.09527 2.08503 2.08442 2.09135 2.08753 2.08422 2.08782 2.09163 2.67561 2.67976 2.67989 2.68291 2.67170 2.06521 2.67048 2.07053 2.66780 2.07139 2.66694 2.06925 2.67087 2.07150 2.66979 2.07117 2.67314 2.07117 2.67233 2.07123 2.07084 2.07061 1.90425 1.87455 2.01731 2.01371 2.04377 1.93481 1.92017 1.87659 1.96973 1.86532 1.89363 1.96554 1.95690 1.89465 1.90526 1.88245 1.85420 1.88923 2.03632 1.85620 1.93764 1.86094 1.87416 1.89264 2.02911 1.84805 1.94502 1.86303 1.87657 1.89325 1.84607 1.90050 1.94191 1.97843 1.89863 1.94352 1.90727 1.84004 1.91329 1.94016 1.91829 1.94634 1.84110 1.90547 1.94092 1.91095 1.91785 1.89436 1.94247 1.96906 1.86224 1.90273 1.88968 1.94121 1.91668 1.94838 1.88308 1.89704 1.87509 1.94376 1.93695 1.92145 1.89387 1.88385 1.88203 2.11624 2.09140 2.07554 2.14989 2.06657 2.06551 2.10151 2.07308 2.10859 2.10871 2.10200 2.07244 2.10611 2.09609 2.08074 2.11072 2.07163 2.10077 2.10232 2.08720 2.09366 2.10052 2.08770 2.09497 2.09799 2.08952 2.09562 2.09882 2.08989 2.09446 2.08282 2.10104 2.09931 2.08207 2.09997 2.10114 1.08974 -1.02648 -3.08744 -1.08320 3.09084 1.03070 -1.17477 3.02360 0.98572 1.36693 -0.79009 -2.83310 -2.44102 1.68515 -0.35786 -2.93510 1.14842 -0.94113 0.88464 -1.31503 2.87861 2.93938 -1.13675 0.94544 -0.87897 1.32807 -2.87292 -3.02870 -0.84326 1.16425 1.06348 -3.03426 -1.02676 -0.99558 1.18986 -3.08582 -1.08501 0.93864 3.08510 1.07792 3.10156 -1.03516 -3.12507 -1.10142 1.04504 -0.95703 1.08724 -3.06766 -3.12800 -1.08372 1.04456 1.09146 3.13574 -1.01916 -0.96073 1.15197 -3.00687 1.29549 -2.87499 -0.75065 -2.95158 -0.83887 1.28547 1.33524 -2.86473 -0.78695 -0.84006 1.24315 -2.96225 -2.86804 -0.78483 1.29295 0.94845 2.99821 -1.16225 -1.30649 0.74326 2.86598 2.93253 -1.30090 0.82182 -1.33584 0.77615 2.85843 0.84475 2.95674 -1.24416 2.88068 -1.29052 0.79177 0.07966 -3.06440 -1.97281 1.16632 2.11880 -1.02526 -2.60335 0.59227 -0.49435 2.70127 1.67579 -1.41178 3.13212 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-0.00024 0.00005 -0.00013 0.00016 0.00009 0.00004 0.00011 -0.00005 -0.00014 0.00005 -0.00002 0.00001 0.00006 0.00012 0.00004 -0.00011 -0.00014 -0.00001 0.00000 0.00001 0.00015 -0.00011 -0.00004 -0.00001 -0.00003 0.00004 0.00002 0.00005 -0.00007 0.00000 0.00003 -0.00003 0.00003 0.00004 -0.00007 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00002 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00003 -0.00015 -0.00010 -0.00012 0.00012 0.00008 0.00007 -0.00216 -0.00221 -0.00190 -0.00121 -0.00138 -0.00142 -0.00176 -0.00193 -0.00197 -0.00011 -0.00017 -0.00029 0.00046 0.00040 0.00028 -0.00007 0.00004 0.00005 -0.00051 -0.00040 -0.00039 -0.00002 0.00016 0.00017 0.00015 0.00034 0.00034 -0.00012 0.00006 0.00007 0.00050 0.00047 0.00045 0.00034 0.00032 0.00030 0.00040 0.00038 0.00036 -0.00109 -0.00135 -0.00137 -0.00083 -0.00109 -0.00111 -0.00076 -0.00102 -0.00104 -0.00017 -0.00015 -0.00022 -0.00013 -0.00011 -0.00018 -0.00011 -0.00009 -0.00016 0.00069 0.00061 0.00063 0.00072 0.00065 0.00066 0.00081 0.00074 0.00075 0.00022 0.00028 0.00021 0.00011 0.00016 0.00010 0.00006 0.00012 0.00006 -0.00081 -0.00070 -0.00076 -0.00079 -0.00068 -0.00074 -0.00076 -0.00066 -0.00072 -0.00003 0.00015 -0.00003 0.00015 -0.00027 -0.00009 -0.00038 -0.00043 -0.00029 -0.00034 -0.00017 -0.00022 0.00033 0.00044 0.00015 0.00026 -0.00036 -0.00038 -0.00018 -0.00021 -0.00001 -0.00012 0.00004 -0.00007 0.00007 0.00000 0.00002 -0.00005 0.00000 -0.00002 -0.00012 -0.00013 -0.00008 -0.00005 0.00003 0.00006 0.00007 0.00008 0.00010 0.00011 -0.00003 -0.00007 0.00004 0.00000 -0.00011 -0.00008 -0.00009 -0.00007 0.00006 0.00005 0.00003 0.00002 0.00007 0.00005 0.00006 0.00003 -0.00001 0.00001 0.00003 0.00004 2.78205 2.78301 2.80534 1.87186 2.79399 2.81654 2.81549 2.94282 2.97596 2.91982 2.09573 2.09851 2.09077 2.91974 2.94212 2.09848 2.91912 2.94108 2.09848 2.91813 2.92811 2.10140 2.08419 2.08421 2.10144 2.08557 2.09525 2.08502 2.08438 2.09138 2.08749 2.08421 2.08779 2.09165 2.67562 2.67976 2.67993 2.68292 2.67173 2.06520 2.67050 2.07051 2.66780 2.07140 2.66695 2.06926 2.67087 2.07150 2.66979 2.07118 2.67317 2.07117 2.67234 2.07122 2.07084 2.07061 1.90427 1.87448 2.01741 2.01347 2.04356 1.93464 1.92017 1.87680 1.96969 1.86521 1.89376 1.96560 1.95699 1.89454 1.90529 1.88231 1.85425 1.88912 2.03636 1.85625 1.93773 1.86080 1.87421 1.89253 2.02921 1.84797 1.94511 1.86301 1.87657 1.89325 1.84602 1.90040 1.94197 1.97869 1.89843 1.94359 1.90730 1.84006 1.91320 1.94014 1.91829 1.94637 1.84113 1.90550 1.94092 1.91088 1.91784 1.89443 1.94223 1.96910 1.86211 1.90289 1.88977 1.94125 1.91679 1.94833 1.88294 1.89709 1.87507 1.94377 1.93701 1.92157 1.89391 1.88374 1.88189 2.11623 2.09141 2.07555 2.15004 2.06646 2.06546 2.10150 2.07305 2.10863 2.10873 2.10206 2.07237 2.10611 2.09612 2.08071 2.11075 2.07167 2.10071 2.10232 2.08721 2.09365 2.10052 2.08770 2.09496 2.09799 2.08951 2.09563 2.09882 2.08986 2.09448 2.08281 2.10105 2.09930 2.08205 2.09996 2.10117 1.08960 -1.02657 -3.08756 -1.08308 3.09092 1.03077 -1.17693 3.02139 0.98381 1.36572 -0.79147 -2.83452 -2.44278 1.68322 -0.35983 -2.93521 1.14825 -0.94142 0.88510 -1.31463 2.87889 2.93932 -1.13671 0.94549 -0.87948 1.32768 -2.87331 -3.02872 -0.84310 1.16442 1.06363 -3.03392 -1.02641 -0.99571 1.18992 -3.08575 -1.08451 0.93911 3.08555 1.07826 3.10188 -1.03487 -3.12466 -1.10104 1.04540 -0.95812 1.08590 -3.06902 -3.12883 -1.08481 1.04345 1.09070 3.13472 -1.02020 -0.96090 1.15182 -3.00709 1.29536 -2.87510 -0.75082 -2.95168 -0.83896 1.28531 1.33593 -2.86412 -0.78632 -0.83934 1.24380 -2.96159 -2.86723 -0.78409 1.29371 0.94868 2.99848 -1.16204 -1.30639 0.74342 2.86608 2.93260 -1.30078 0.82188 -1.33664 0.77545 2.85768 0.84396 2.95606 -1.24490 2.87992 -1.29117 0.79105 0.07963 -3.06425 -1.97284 1.16647 2.11853 -1.02535 -2.60373 0.59183 -0.49463 2.70093 1.67563 -1.41200 3.13245 -0.01021 -0.00688 3.13364 -3.12614 0.03955 0.01322 -3.10428 -3.09501 0.05503 -0.00735 -3.14050 3.09880 -0.03084 0.00852 -3.12112 -0.00370 3.13980 3.13899 -0.00069 0.00192 -3.13765 3.13521 -0.00436 -0.00900 -3.13978 3.10870 -0.02208 -0.00425 -3.13876 3.12519 -0.00932 0.00802 -3.14023 -3.13549 -0.00056 0.00251 -3.14155 -3.14111 -0.00199 -0.00171 -3.13665 3.12904 -0.00591 -0.00136 -3.14048 3.13313 -0.00598 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000010 0.005780 0.001214 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.869501e-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 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 25 9 10 8 44 5 6 7 5 8 11 26 27 28 9 12 29 10 13 30 14 15 31 32 33 34 35 36 37 38 39 40 41 42 43 16 18 17 19 20 45 21 46 22 47 23 48 24 49 25 50 24 51 25 52 53 54 1.4722 1.4727 1.4845 0.9905 1.4784 1.4904 1.4898 1.5573 1.5748 1.5451 1.109 1.1105 1.1064 1.5451 1.5569 1.1105 1.5448 1.5564 1.1105 1.5443 1.5495 1.112 1.1029 1.1029 1.112 1.1037 1.1088 1.1034 1.103 1.1067 1.1047 1.1029 1.1048 1.1068 1.4159 1.4181 1.4181 1.4197 1.4138 1.0929 1.4132 1.0957 1.4117 1.0961 1.4113 1.095 1.4134 1.0962 1.4128 1.096 1.4146 1.096 1.4141 1.096 1.0958 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 8 5 5 6 5 5 5 8 8 11 3 3 3 4 4 27 3 3 3 9 9 12 3 3 3 10 10 13 2 2 2 4 4 14 1 1 1 6 6 31 1 1 1 7 7 33 4 4 4 35 35 36 6 6 6 38 38 39 7 7 7 41 41 42 8 8 16 8 8 17 14 14 20 15 15 21 14 14 22 15 15 23 16 16 24 17 17 25 18 18 24 19 19 25 20 20 22 21 21 23 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 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 15 15 15 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 10 44 6 7 7 8 11 26 11 26 26 4 27 28 27 28 28 9 12 29 12 29 29 10 13 30 13 30 30 4 14 15 14 15 15 6 31 32 31 32 32 7 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 16 18 18 17 19 19 20 45 45 21 46 46 22 47 47 23 48 48 24 49 49 25 50 50 24 51 51 25 52 52 22 53 53 23 54 54 109.1055 107.4038 115.5833 115.3769 117.0992 110.8564 110.0175 107.5208 112.8575 106.8749 108.4971 112.617 112.1223 108.5556 109.1632 107.8563 106.2378 108.2449 116.6723 106.3524 111.0188 106.6239 107.3817 108.4404 116.2595 105.8855 111.4416 106.7435 107.5194 108.4754 105.7719 108.8904 111.263 113.3554 108.7836 111.3557 109.2784 105.4267 109.6235 111.1628 109.9097 111.5171 105.4875 109.1755 111.2064 109.4894 109.8849 108.5387 111.2955 112.8187 106.6986 109.0184 108.2707 111.2231 109.8177 111.6337 107.8928 108.6923 107.435 111.3693 110.979 110.0909 108.5109 107.9367 107.8322 121.2519 119.8285 118.9195 123.1795 118.4057 118.3448 120.4077 118.779 120.8133 120.8204 120.4359 118.742 120.671 120.0969 119.2178 120.9353 118.6956 120.3654 120.4543 119.5878 119.9578 120.3507 119.6162 120.033 120.2062 119.7207 120.0702 120.2534 119.7416 120.0037 119.3365 120.381 120.2813 119.2937 120.3196 120.3865 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 10 10 10 9 9 9 44 44 44 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 8 8 8 11 11 11 26 26 26 5 5 5 11 11 11 26 26 26 5 5 5 8 8 8 26 26 26 3 3 3 12 12 12 29 29 29 3 3 3 9 9 9 29 29 29 3 3 3 13 13 13 30 30 30 3 3 3 10 10 10 30 30 30 2 2 4 4 15 15 2 2 4 4 14 14 8 8 18 18 8 8 16 16 8 8 19 19 8 8 17 17 14 14 45 45 15 15 46 46 14 14 47 47 15 15 48 48 16 16 49 49 17 17 50 50 18 18 51 51 19 19 52 1 1 1 1 1 1 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 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 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 9 9 9 10 10 10 8 8 8 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 24 24 24 24 25 25 25 6 31 32 7 33 34 4 14 15 4 27 28 4 27 28 9 12 29 9 12 29 10 13 30 10 13 30 3 27 28 3 27 28 3 27 28 2 14 15 2 14 15 2 14 15 35 36 37 35 36 37 35 36 37 1 31 32 1 31 32 1 31 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169.4089 -71.2851 165.0508 -73.9411 45.3649 4.5639 -175.5775 -113.0337 66.825 121.3981 -58.7433 -149.1607 33.9344 -28.3241 154.7711 96.0159 -80.889 179.4575 -0.6102 -0.4024 179.5299 -179.0942 2.2882 0.7677 -177.8499 -177.3301 3.1601 -0.4235 -179.9333 177.5439 -1.7674 0.4872 -178.8241 -0.2119 179.8985 179.8572 -0.0324 0.1147 -179.7712 179.6326 -0.2532 -0.5197 -179.9011 178.1099 -1.2714 -0.2417 -179.8341 179.0581 -0.5342 0.4658 -179.9171 -179.645 -0.0279 0.1406 -180.0006 -179.974 -0.1152 -0.1021 -179.7196 179.2771 -0.3404 -0.0777 -179.9365 179.5136 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.2408999999998 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5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 -0.9268 -1.0344 0.1764 1.4000 -162.4709 -146.0738 -139.8382 2.9410 3.8865 0.0695 -13.0099 3.3871 9.6228 2.9410 3.8865 0.0695 -161.3284 48.4734 3.3303 -27.7128 -24.5459 52.2100 -11.6406 -3.1172 -6.5829 -10.8702 -8654.4020 -2872.4936 -1320.7641 0.6945 127.5429 -292.8453 82.4688 -78.3007 37.2908 -1843.4203 -1545.6576 -673.8751 52.4353 10.7702 -57.2542 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.2408999999998 AuxInfo=1/0/N:11,12,13,24,25,20,22,21,23,16,18,17,19,5,9,10,4,6,7,14,15,8,3,2,1/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(15,16)(18,19)(20,21)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.3,21.3/rA:54OONCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s3;s2s4;s1s6;s1s7;s4;s6;s7;s8;s8;s14;s15;s14;s15;s16;s17;s18;s19;s20s22;s21s23;s4;s5;s5;s6;s7;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s2;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3327065 0.1379414 0.1183414 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= 293 293 293 293 293 MxSgAt= 54 MxSgA2= 54. 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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 54 54 54 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= 21736 NPrTT= 109423 LenC2= 19027 LenP2D= 58841. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 8.51D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 294 295 295 295 295 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1059.01656136574 -1059.16759655358 -0.151035187834 -1059.44916359995 -0.281567046378 -1059.45481195556 -0.005648355610 -1059.46556059009 -0.010748634530 -1059.46642892958 -0.000868339485 -1059.46649476167 -0.000065832091 -1059.46650334828 -0.000008586608 -1059.46669991299 -0.000196564709 -1059.46670944191 -0.000009528924 -1059.46670736602 0.000002075887 -1059.46670986800 -0.000002501979 -1059.46670992281 -0.000000054805 -1059.46670992322 -0.000000000409 -1059.46670992343 -0.000000000209 -1059.46670992344 -0.000000000016 -1059.46670992 16 1.054892060505e+03 -7.068929698950e+03 2.652985166842e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306946 IEndB= 306946 NGot= 939524096 MDV= 939328963 LenX= 939328963 LenY= 939233658 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. -3.64645635e-01 -4.06953608e-01 6.94101081e-02 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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.013534637 0.011724383 -0.005354075 0.001135287 0.007661269 0.019248117 -0.004844444 0.008118175 0.007546795 -0.000753922 0.005211003 -0.005466107 0.003994514 -0.004730208 -0.004195496 -0.004074052 -0.012122490 -0.006706066 0.002228639 -0.012833166 0.005612870 0.000561618 -0.001046838 -0.001782893 -0.003702874 0.000027294 -0.008513826 0.003732224 0.000080464 0.009383502 0.005118064 -0.007163711 -0.006550854 0.002659219 0.008914910 0.003054852 0.002366514 0.008247499 -0.004045006 0.001649450 -0.006093868 0.001566777 0.006764058 0.002071974 0.000240637 -0.002443586 0.000180855 0.011530600 0.002483486 -0.001159018 -0.004738607 0.000286076 -0.003395433 -0.003007651 -0.002066694 0.004589528 0.008024992 -0.001663682 0.006709604 0.004551621 0.001258482 -0.004150473 -0.008734629 0.001336054 0.000337715 -0.009805438 -0.007360403 0.000289531 0.004531491 -0.000483209 0.010694345 -0.003945817 -0.009149746 -0.005375390 -0.003049613 -0.000697462 0.000970045 0.008360978 -0.000101523 -0.003130669 0.001386378 0.001902084 -0.001921254 -0.003884598 0.009756911 0.003534468 0.002351013 0.002797309 0.003224696 -0.007508541 -0.004097603 -0.004936546 -0.000752719 -0.006891610 -0.001934116 -0.003185182 -0.002814247 -0.002368267 0.006894628 -0.002672456 -0.004969334 0.003089420 0.002753477 0.001149653 0.000204207 -0.000127553 -0.000757179 0.008380480 -0.004241683 -0.003036297 -0.001388731 -0.001055729 0.000111900 -0.005224408 -0.000905222 -0.000810561 -0.008326761 -0.003623281 0.002770907 0.000159465 0.002650278 -0.000216022 0.004937690 -0.006472779 0.002696031 0.002304119 0.005097246 -0.001171258 0.006391029 -0.000772849 -0.005116585 0.000933844 0.000882290 -0.001075198 -0.001313141 0.003459924 -0.001062219 -0.002625200 0.000611858 -0.003578137 -0.003578006 0.000803695 0.000427663 0.000643727 -0.000771897 0.003980203 0.003023075 0.000022399 -0.002762808 -0.004386895 0.000683963 0.000784561 -0.005086478 -0.004270291 0.000121515 0.002675072 -0.000188114 0.005028635 -0.002160388 -0.004282845 -0.002741780 -0.001710252 0.019248117 0.004989314 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1059.48174853682 -1059.48176863062 -0.000020093802 -1059.48176837905 0.000000251565 -1059.48176877751 -0.000000398459 -1059.48176878343 -0.000000005919 -1059.48176878717 -0.000000003740 -1059.48176878744 -0.000000000271 -1059.48176878740 0.000000000047 -1059.48176879 8 1.053922422881e+03 -7.001069044453e+03 2.619698531116e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306946 IEndB= 306946 NGot= 939524096 MDV= 939328963 LenX= 939328963 LenY= 939233658 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.764089 -18.754841 -13.981178 -9.971739 -9.932917 -9.932504 -9.926311 -9.926001 -9.917747 -9.912978 -9.909629 -9.909530 -9.908711 -9.908368 -9.907870 -9.906948 -9.903738 -9.903638 -9.902324 -9.901976 -9.901887 -9.895987 -9.881021 -9.874685 -9.873994 -0.935873 -0.927827 -0.828568 -0.782689 -0.771679 -0.729389 -0.712466 -0.692396 -0.676530 -0.673035 -0.669260 -0.654745 -0.618685 -0.612518 -0.607167 -0.574989 -0.554859 -0.551494 -0.544288 -0.536515 -0.526023 -0.501846 -0.475199 -0.462678 -0.459348 -0.446610 -0.438724 -0.424161 -0.418437 -0.413358 -0.409477 -0.402042 -0.397876 -0.394971 -0.390488 -0.383362 -0.376567 -0.374294 -0.368473 -0.366965 -0.360594 -0.345459 -0.342448 -0.334160 -0.332715 -0.328837 -0.325100 -0.323005 -0.319317 -0.313773 -0.311624 -0.305126 -0.303781 -0.295955 -0.295280 -0.293670 -0.288467 -0.279413 -0.270121 -0.249115 -0.240404 -0.228723 -0.221853 -0.218895 -0.211635 -0.199372 -0.153577 -0.047624 -0.042404 -0.033093 -0.028054 0.039472 0.050278 0.067040 0.082878 0.084263 0.088556 0.095729 0.100516 0.105237 0.108355 0.111098 0.115752 0.120673 0.122764 0.127519 0.130172 0.133383 0.135586 0.137422 0.139577 0.141513 0.146241 0.150016 0.153813 0.154936 0.159634 0.164389 0.165649 0.173968 0.179155 0.179644 0.182285 0.187853 0.191052 0.199035 0.200742 0.203631 0.206886 0.215732 0.218058 0.220307 0.221539 0.227440 0.231553 0.240202 0.243938 0.251117 0.253569 0.258424 0.259828 0.268403 0.274040 0.277913 0.281100 0.288401 0.294831 0.296066 0.300725 0.304662 0.311326 0.318290 0.320397 0.323136 0.337060 0.340042 0.342403 0.349040 0.351290 0.356264 0.360796 0.365359 0.368985 0.370669 0.373605 0.378240 0.382830 0.383819 0.391128 0.395372 0.404279 0.409438 0.412026 0.418032 0.418803 0.426217 0.430269 0.433055 0.437820 0.440505 0.441992 0.448893 0.457897 0.461665 0.470110 0.476701 0.481088 0.485225 0.490763 0.498131 0.509095 0.512922 0.536626 0.539122 0.545649 0.560342 0.566028 0.572070 0.588004 0.590649 0.596959 0.610742 0.616196 0.624336 0.635262 0.638668 0.643845 0.659050 0.668387 0.688601 0.703732 0.721234 0.729983 0.749274 0.761987 0.768157 0.785240 0.820264 0.830148 0.856727 0.868447 0.878704 0.892243 0.895360 0.911616 0.917280 0.927030 0.932060 0.941467 0.949137 0.963033 0.973717 0.979584 0.984167 0.997113 1.006755 1.012733 1.022971 1.035446 1.042608 1.055199 1.059741 1.063905 1.069650 1.088932 1.091496 1.111824 1.122248 1.125175 1.135195 1.140769 1.155456 1.167178 1.173915 1.184176 1.188800 1.189837 1.209021 1.217531 1.234353 1.251698 1.259237 1.285277 1.291954 1.333970 1.335944 1.355441 1.363081 1.392791 1.407262 1.459071 1.499122 1.520714 1.529729 1.543077 1.574147 1.740257 1.831403 22.308447 22.390269 22.481900 22.535125 22.544251 22.555805 22.565525 22.576406 22.595653 22.597742 22.637109 22.647924 22.655940 22.679376 22.686422 22.690369 22.694688 22.697242 22.702026 22.742057 22.777209 22.799790 31.566059 41.534727 41.584241 29.117073 29.118140 22.049092 15.959208 15.957979 15.957992 15.959492 15.959311 15.953936 15.953879 15.956988 15.955373 15.954227 15.955958 15.955909 15.957319 15.955605 15.954334 15.955843 15.954268 15.956082 15.954360 15.956076 15.956378 15.956411 2.471126 2.399113 1.790548 1.523852 1.493255 1.521026 1.449313 1.535866 1.601757 1.618648 1.616641 1.551439 1.512069 1.458321 1.520140 1.550952 1.399442 1.431956 1.482800 1.503608 1.490947 1.490863 1.134127 1.342257 1.071913 1.189321 1.372137 1.376028 1.067250 1.232882 1.346933 1.234362 1.355644 1.191512 1.309908 1.336400 1.337631 1.202456 1.166628 1.181693 1.145643 1.275402 1.385095 1.107296 1.186076 1.219804 1.122681 1.278584 1.230102 1.206666 1.452260 1.397906 1.346749 1.370214 1.278674 1.275574 1.418399 1.382213 1.769143 1.977719 1.635178 1.141360 1.200595 1.716662 1.269596 2.193679 1.793943 1.422531 1.367810 1.403884 1.467698 1.518570 1.885576 1.179726 1.283344 1.324499 1.340037 1.621249 1.220108 1.176604 1.210736 1.424643 1.647626 1.182572 1.198213 1.436193 1.141109 1.154970 1.154210 1.299942 1.252364 1.437550 1.283724 1.357584 1.227807 1.222227 1.314253 1.419448 1.524128 1.393351 1.218375 1.258891 1.290479 1.299439 1.365755 1.396894 1.412003 1.447564 1.406506 1.490809 1.420254 1.230393 1.468492 1.325522 1.289340 1.260146 1.221517 1.277433 1.381050 1.394283 1.485657 1.293108 1.316742 1.467057 1.392855 1.494638 1.733643 1.535698 1.750883 1.586986 1.468104 1.523327 1.824724 1.657259 1.482200 1.935631 1.710534 1.848232 1.553970 1.637605 1.992847 1.787208 2.060515 1.910221 1.777967 1.586887 1.814147 2.152949 1.837465 2.386613 1.579734 1.808154 2.128294 1.768759 1.762427 1.817760 1.844261 1.835287 2.318568 1.880137 2.201847 2.097202 2.147489 2.134846 1.928861 1.995361 1.999033 1.973394 2.080435 2.087825 1.894347 2.183813 2.024031 1.976938 1.840016 1.903606 1.924711 1.856842 1.971952 1.864876 2.132293 2.249852 2.600032 3.087081 2.233587 2.352950 2.373552 2.011834 2.159723 2.204341 2.068394 2.792934 2.634114 2.295095 2.487791 2.324732 2.553183 2.615349 2.622171 2.797046 2.796327 2.788385 2.815880 2.905044 2.891925 2.930443 2.948415 2.851234 2.898467 2.827593 2.929133 2.904875 2.912114 2.895380 2.901920 2.894738 2.955194 3.073998 3.045802 2.929243 2.975016 2.855346 2.882181 2.852706 2.914767 2.727963 2.693234 2.741478 2.741263 2.640687 2.689361 2.696658 2.690509 2.625328 2.690532 2.627789 2.723311 2.755454 2.676899 2.744484 2.752624 2.768594 2.835609 3.159876 2.767892 2.948938 2.812614 2.961266 2.813205 2.925023 2.990804 3.770378 3.026192 3.008805 3.054716 3.424104 5.167508 5.206365 57.409679 57.405331 57.410587 57.412259 57.413988 57.406344 57.406601 57.407977 57.404367 57.392724 57.376826 57.396200 57.400071 57.392440 57.396910 57.392666 57.390612 57.399149 57.402049 57.389822 57.380722 57.388367 80.070657 105.846549 105.843152 1.053922422881D+03 PT10316.800S 2017-11-10T17:57:08.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13233 0.85942 0.94522 0.88233 1.14322 1.31049 0.98316 0.35413 0.45196 0.16078 1.13227 0.85946 0.93551 0.93755 1.34482 1.12516 0.99467 0.53229 0.35394 0.26844 1.15941 0.83086 0.82487 0.77908 0.89318 1.22084 0.89035 0.08606 0.41506 0.02055 1.17433 0.81395 0.71977 0.61345 0.84996 0.86355 0.90370 0.01298 -0.01179 0.20599 1.17432 0.81403 0.72479 0.68703 0.80163 0.91269 0.91430 0.01680 0.18318 0.16927 1.17437 0.81408 0.73356 0.53553 0.90531 0.88260 0.79744 0.06356 0.06306 0.06381 1.17439 0.81409 0.73446 0.53854 0.82878 0.88457 0.86746 0.03828 0.07622 0.12409 1.17440 0.81362 0.73006 0.65039 0.90713 0.91485 0.71493 0.00061 0.05092 -0.01490 1.17439 0.81409 0.74422 0.62773 0.79726 0.94156 0.85988 0.07883 0.18930 0.13564 1.17439 0.81408 0.74481 0.62193 0.92869 0.93365 0.73594 0.15611 0.18094 0.06299 1.17419 0.81422 0.72107 0.71728 0.94654 0.88304 0.89927 0.25482 0.16436 0.18876 1.17419 0.81426 0.72338 0.69511 0.93410 0.87503 0.92257 0.22601 0.13197 0.21564 1.17420 0.81428 0.72532 0.68783 0.92423 0.87740 0.92873 0.22324 0.13489 0.22208 1.17436 0.81374 0.75272 0.42559 0.77788 0.89781 0.92773 0.21713 -0.17817 -0.18656 1.17436 0.81373 0.75127 0.42748 0.89898 0.81090 0.89239 -0.14556 0.06735 -0.09870 1.17435 0.81399 0.75075 0.55466 0.75714 0.91491 0.95880 0.22491 -0.00694 0.24689 1.17432 0.81397 0.74998 0.53345 0.92572 0.82411 0.89115 0.14400 0.18365 0.15705 1.17432 0.81397 0.75046 0.52992 0.77840 0.93739 0.92495 0.23678 0.10804 0.11519 1.17435 0.81398 0.75018 0.55043 0.90029 0.82241 0.90845 0.03234 0.20195 0.25676 1.17438 0.81409 0.75438 0.51724 0.75937 0.93660 0.92592 0.24616 0.09508 0.00372 1.17437 0.81407 0.75341 0.52676 0.90636 0.81874 0.89897 -0.00738 0.21584 0.17141 1.17437 0.81409 0.75379 0.52198 0.76338 0.92140 0.94002 0.24128 -0.01744 0.15092 1.17438 0.81409 0.75491 0.51761 0.92325 0.81124 0.88725 0.13289 0.14622 0.06536 1.17438 0.81414 0.75457 0.52914 0.76528 0.93794 0.91969 0.23743 0.12198 -0.00639 1.17438 0.81413 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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 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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 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 1.13242 0.85935 0.94950 0.90253 1.12414 1.31329 0.96465 0.35622 0.46068 0.17452 1.13234 0.85940 0.94056 0.94191 1.35098 1.09862 0.98932 0.54198 0.33222 0.29289 1.15927 0.83105 0.81336 0.74610 0.90139 1.24378 0.89558 0.08817 0.43244 0.02311 1.17435 0.81396 0.72135 0.60475 0.84345 0.85857 0.90417 0.01257 0.00113 0.16879 1.17430 0.81406 0.72498 0.68247 0.80138 0.90905 0.92578 0.01864 0.17959 0.18163 1.17438 0.81408 0.73442 0.53565 0.90680 0.87688 0.79881 0.05284 0.06265 0.07426 1.17440 0.81410 0.73556 0.53753 0.83484 0.88312 0.85984 0.04606 0.07347 0.11241 1.17448 0.81362 0.72840 0.67698 0.89773 0.90213 0.70147 0.00395 0.05523 0.00442 1.17442 0.81408 0.74255 0.63901 0.79309 0.93244 0.85750 0.08344 0.17277 0.14167 1.17442 0.81408 0.74285 0.63488 0.92182 0.91846 0.74285 0.15837 0.16418 0.07285 1.17422 0.81425 0.72008 0.72359 0.93892 0.87430 0.89961 0.25101 0.16606 0.20552 1.17424 0.81431 0.72376 0.69620 0.92864 0.87004 0.91049 0.23678 0.14184 0.21080 1.17425 0.81431 0.72459 0.69618 0.91725 0.87417 0.91675 0.22738 0.14632 0.21858 1.17440 0.81381 0.75139 0.44711 0.77045 0.88969 0.92105 0.23007 -0.17021 -0.20039 1.17441 0.81379 0.74880 0.45708 0.89314 0.81610 0.86900 -0.15117 0.03567 -0.03971 1.17438 0.81402 0.75094 0.56492 0.75090 0.90721 0.95750 0.23300 0.00427 0.24276 1.17436 0.81400 0.74943 0.55855 0.92669 0.82484 0.86893 0.14611 0.17636 0.17924 1.17436 0.81399 0.75024 0.54794 0.76744 0.93246 0.92008 0.24093 0.10757 0.11730 1.17438 0.81400 0.75066 0.56061 0.89816 0.82955 0.88586 0.02286 0.20717 0.25519 1.17442 0.81413 0.75409 0.52909 0.75232 0.92889 0.92191 0.25215 0.09622 0.00101 1.17441 0.81410 0.75315 0.53861 0.90380 0.82523 0.87703 -0.02100 0.21533 0.17977 1.17441 0.81411 0.75391 0.53350 0.75502 0.91308 0.93702 0.24935 -0.02324 0.14164 1.17442 0.81412 0.75471 0.53056 0.92353 0.81551 0.86490 0.12798 0.13165 0.08595 1.17442 0.81416 0.75441 0.54042 0.75681 0.93213 0.91429 0.24917 0.11654 -0.00787 1.17442 0.81415 0.75514 0.54047 0.91857 0.82257 0.86158 0.10727 0.17479 0.07483 0.51886 0.28727 0.51588 0.25819 0.51329 0.26807 0.51812 0.29444 0.51696 0.27803 0.51373 0.29473 0.51626 0.27194 0.51624 0.27278 0.51362 0.29455 0.50572 0.24079 0.51123 0.30297 0.51196 0.24319 0.51076 0.25891 0.51030 0.28122 0.51114 0.26152 0.51094 0.25841 0.51222 0.25483 0.51035 0.28031 0.48635 0.16937 0.51180 0.20257 0.51859 0.24371 0.51767 0.25133 0.51262 0.21439 0.51630 0.26012 0.51647 0.25756 0.51642 0.25991 0.51603 0.25859 0.51606 0.25761 0.51586 0.25480 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.237295 -0.480240 -0.134255 -0.103091 -0.411872 -0.030783 -0.071312 0.041580 -0.350968 -0.344759 -0.767569 -0.707087 -0.709778 0.372655 0.382885 -0.399905 -0.418512 -0.372314 -0.398441 -0.224229 -0.260434 -0.248812 -0.223327 -0.244489 -0.243789 0.193870 0.225929 0.218641 0.187441 0.205003 0.191534 0.211803 0.210989 0.191826 0.253486 0.185799 0.244850 0.230330 0.208477 0.227339 0.230644 0.232957 0.209337 0.344286 0.285630 0.237703 0.230998 0.272987 0.223589 0.225971 0.223670 0.225379 0.226334 0.229340 0.00000 -5.84772265e-01 -4.84120826e-01 -3.08396708e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4863 -1.2305 -0.0784 1.9312 -163.3114 -145.0806 -140.4471 3.1205 4.8499 0.1667 -13.6984 4.5324 9.1660 3.1205 4.8499 0.1667 -181.3184 47.1159 -1.1675 -27.9197 -25.1902 47.2692 -7.3156 -3.5270 -8.2779 -10.9851 -9067.8244 -2978.8223 -1344.9111 59.7329 98.5737 -269.0585 78.2287 -95.3086 19.1626 -1925.0885 -1588.0744 -691.6323 29.9355 23.5622 -64.3444 0 -1059.4817688 9.51E-9 1.234E-5 -10.1843934,3.3697208,6.8146725,2.3200522,3.6058137,0.1239415 C01 [X(C22H29N1O2)] -0.5847723 -0.4841208 -0.0308397 @ 0.000007942 -0.000007446 -0.000027048 0.000002930 0.000009788 0.000010928 -0.000046693 -0.000022443 -0.000023227 0.000044749 0.000026778 -0.000001314 -0.000003815 -0.000025965 0.000026756 0.000018934 0.000000877 -0.000003530 0.000037032 0.000014499 0.000013889 0.000036356 -0.000001617 -0.000009430 -0.000002855 0.000013390 0.000000665 -0.000017249 0.000011767 0.000014227 -0.000006095 -0.000046289 -0.000026613 0.000000270 0.000001070 -0.000004815 -0.000002019 -0.000013093 0.000002724 -0.000014959 -0.000026856 0.000011118 -0.000022745 0.000016786 0.000005685 -0.000006565 -0.000001087 0.000016993 0.000004629 -0.000010187 -0.000006042 -0.000006921 -0.000010605 0.000007286 0.000016959 0.000010218 0.000000332 -0.000002105 0.000008023 0.000006994 0.000001884 -0.000004243 -0.000011248 -0.000001485 -0.000002273 -0.000007450 -0.000007491 -0.000002992 0.000002251 -0.000001029 0.000012549 0.000008502 -0.000010019 -0.000005222 0.000002865 -0.000005685 0.000005177 0.000006493 -0.000013907 0.000016226 0.000010221 -0.000004585 -0.000006717 -0.000005121 0.000011830 -0.000008608 -0.000019497 0.000005758 -0.000008491 -0.000005226 -0.000006365 0.000002045 -0.000003885 -0.000010122 0.000006780 -0.000006469 -0.000002860 0.000000851 0.000003326 0.000002018 -0.000000236 -0.000004138 -0.000005514 0.000011450 0.000010897 0.000014495 0.000002917 0.000001676 -0.000001997 0.000004791 0.000005072 -0.000004472 -0.000002654 -0.000011449 0.000000497 0.000024627 0.000000775 0.000006655 -0.000007877 -0.000002418 0.000009868 -0.000003815 -0.000002487 0.000012195 0.000002897 0.000002871 -0.000005851 0.000020845 0.000000106 -0.000013584 0.000006472 -0.000012052 0.000008838 -0.000006126 0.000001944 -0.000013217 -0.000002466 -0.000003748 0.000004952 0.000003530 -0.000004234 -0.000001516 -0.000005475 0.000010793 0.000000575 0.000000113 0.000005619 -0.000002500 -0.000001124 -0.000002085 -0.000002459 0.000000675 0.000002815 0.000002473 -0.000000829 0.000006917 -0.000005886 0.000000726 0.000004080 0.000000723 -0.000001135 -0.000001295 310.2408999999998 AuxInfo=1/0/N:11,12,13,24,25,20,22,21,23,16,18,17,19,5,9,10,4,6,7,14,15,8,3,2,1/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(15,16)(18,19)(20,21)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.3,21.3/rA:54OONCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s3;s2s4;s1s6;s1s7;s4;s6;s7;s8;s8;s14;s15;s14;s15;s16;s17;s18;s19;s20s22;s21s23;s4;s5;s5;s6;s7;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s2;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000210561 EM64L-G09RevD.01 10-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C22H29NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 310.2408999999998 0 1 AuxInfo=1/0/N:11,12,13,24,25,20,22,21,23,16,18,17,19,5,9,10,4,6,7,14,15,8,3,2,1/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(15,16)(18,19)(20,21)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.3,21.3/rA:54OONCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s3;s2s4;s1s6;s1s7;s4;s6;s7;s8;s8;s14;s15;s14;s15;s16;s17;s18;s19;s20s22;s21s23;s4;s5;s5;s6;s7;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s2;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23943.inp" -scrdir="/scratch/" chk=000210561-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 000210561 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000234 0.000067 0.075260 0.023537 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.918860e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2267.9663092056 308 716 308 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 54 54 54 1.00e+00 60 F C22H29NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 310.2408999999998 AuxInfo=1/0/N:11,12,13,24,25,20,22,21,23,16,18,17,19,5,9,10,4,6,7,14,15,8,3,2,1/E:(2,3)(4,5)(6,7,8,9)(10,11,12,13)(15,16)(18,19)(20,21)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,20.3,21.3/rA:54OONCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3s4;s3;s3;s2s4;s1s6;s1s7;s4;s6;s7;s8;s8;s14;s15;s14;s15;s16;s17;s18;s19;s20s22;s21s23;s4;s5;s5;s6;s7;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s2;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3327065 0.1379414 0.1183414 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= 21736 NPrTT= 109423 LenC2= 19027 LenP2D= 58841. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 8.51D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 295 295 295 295 295 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1059.04913072908 -1059.21004153151 -0.160910802430 -1059.45873096568 -0.248689434163 -1059.46624692934 -0.007515963660 -1059.48021927019 -0.013972340854 -1059.48159125188 -0.001371981683 -1059.48167064528 -0.000079393410 -1059.48167951927 -0.000008873985 -1059.48172789430 -0.000048375029 -1059.48173760102 -0.000009706721 -1059.48173567475 0.000001926273 -1059.48173800121 -0.000002326459 -1059.48173804557 -0.000000044363 -1059.48173804634 -0.000000000767 -1059.48173804639 -0.000000000056 -1059.48173804642 -0.000000000031 -1059.48173804639 0.000000000037 -1059.48173805 17 1.053922580302e+03 -7.001069395731e+03 2.619698768177e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 307462 IEndB= 307462 NGot= 939524096 MDV= 939328447 LenX= 939328447 LenY= 939233142 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= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 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= 939523244 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= 770000000 NMat= 165 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= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 1.99D-14 1.00D-09 XBig12= 3.61D+02 7.29D+00. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 1.99D-14 1.00D-09 XBig12= 7.52D+01 1.60D+00. 162 vectors produced by pass 2 Test12= 1.99D-14 1.00D-09 XBig12= 3.68D-01 4.93D-02. 162 vectors produced by pass 3 Test12= 1.99D-14 1.00D-09 XBig12= 8.04D-05 6.34D-04. 86 vectors produced by pass 4 Test12= 1.99D-14 1.00D-09 XBig12= 1.37D-08 1.45D-05. 5 vectors produced by pass 5 Test12= 1.99D-14 1.00D-09 XBig12= 1.53D-12 7.43D-08. 3 vectors produced by pass 6 Test12= 1.99D-14 1.00D-09 XBig12= 1.46D-15 2.52D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 742 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 241.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 256.277 -14.250 244.299 5.240 -10.012 222.924 386.372 -23.944 420.136 0.633 -41.280 461.351 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11691.900S 2017-11-10T18:46:10.000+01:00 -18.76409 -18.75486 -13.98115 -9.97174 -9.93292 -9.93251 -9.92630 -9.92599 -9.91775 -9.91299 -9.90962 -9.90953 -9.90872 -9.90837 -9.90787 -9.90694 -9.90373 -9.90363 -9.90233 -9.90198 -9.90189 -9.89599 -9.88102 -9.87469 -9.87399 -0.93587 -0.92783 -0.82856 -0.78269 -0.77168 -0.72939 -0.71247 -0.69239 -0.67653 -0.67303 -0.66926 -0.65474 -0.61869 -0.61252 -0.60717 -0.57499 -0.55486 -0.55149 -0.54429 -0.53652 -0.52602 -0.50184 -0.47520 -0.46268 -0.45935 -0.44660 -0.43872 -0.42416 -0.41844 -0.41336 -0.40948 -0.40204 -0.39787 -0.39497 -0.39049 -0.38336 -0.37657 -0.37429 -0.36847 -0.36696 -0.36059 -0.34546 -0.34244 -0.33416 -0.33272 -0.32884 -0.32510 -0.32301 -0.31932 -0.31377 -0.31162 -0.30512 -0.30378 -0.29595 -0.29528 -0.29367 -0.28847 -0.27941 -0.27012 -0.24912 -0.24040 -0.22872 -0.22185 -0.21890 -0.21163 -0.19938 -0.15356 -0.04763 -0.04240 -0.03309 -0.02806 0.03948 0.05028 0.06705 0.08288 0.08427 0.08857 0.09573 0.10052 0.10524 0.10835 0.11110 0.11575 0.12067 0.12276 0.12753 0.13017 0.13338 0.13558 0.13743 0.13959 0.14151 0.14624 0.15002 0.15382 0.15493 0.15964 0.16440 0.16566 0.17398 0.17916 0.17964 0.18229 0.18786 0.19105 0.19904 0.20074 0.20364 0.20688 0.21573 0.21806 0.22030 0.22154 0.22744 0.23155 0.24021 0.24392 0.25110 0.25356 0.25842 0.25982 0.26840 0.27404 0.27791 0.28110 0.28840 0.29484 0.29607 0.30073 0.30466 0.31134 0.31830 0.32040 0.32313 0.33708 0.34004 0.34240 0.34904 0.35129 0.35626 0.36080 0.36537 0.36898 0.37067 0.37361 0.37825 0.38284 0.38382 0.39110 0.39537 0.40425 0.40945 0.41202 0.41804 0.41880 0.42623 0.43026 0.43306 0.43786 0.44051 0.44200 0.44890 0.45790 0.46165 0.47011 0.47671 0.48108 0.48522 0.49076 0.49813 0.50908 0.51292 0.53662 0.53912 0.54565 0.56035 0.56603 0.57209 0.58799 0.59066 0.59699 0.61072 0.61619 0.62433 0.63527 0.63866 0.64384 0.65903 0.66840 0.68860 0.70373 0.72123 0.72998 0.74930 0.76198 0.76818 0.78526 0.82029 0.83016 0.85674 0.86845 0.87870 0.89224 0.89536 0.91162 0.91729 0.92702 0.93210 0.94147 0.94914 0.96304 0.97372 0.97959 0.98419 0.99711 1.00678 1.01274 1.02297 1.03543 1.04261 1.05519 1.05975 1.06390 1.06963 1.08893 1.09149 1.11182 1.12225 1.12518 1.13519 1.14076 1.15546 1.16718 1.17391 1.18417 1.18880 1.18983 1.20902 1.21753 1.23435 1.25170 1.25924 1.28527 1.29197 1.33397 1.33595 1.35545 1.36308 1.39278 1.40725 1.45909 1.49912 1.52072 1.52973 1.54309 1.57414 1.74025 1.83140 22.30845 22.39027 22.48190 22.53513 22.54425 22.55581 22.56553 22.57641 22.59565 22.59774 22.63711 22.64792 22.65594 22.67938 22.68642 22.69037 22.69469 22.69724 22.70203 22.74206 22.77721 22.79979 31.56609 41.53471 41.58424 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.237314 -0.480155 -0.134240 -0.103215 -0.411675 -0.030517 -0.071449 0.041461 -0.350943 -0.344808 -0.767638 -0.707140 -0.709581 0.372329 0.383163 -0.399889 -0.418644 -0.372141 -0.398549 -0.224217 -0.260361 -0.248740 -0.223357 -0.244527 -0.243791 0.193891 0.225876 0.218579 0.187378 0.205016 0.191529 0.211780 0.210999 0.191878 0.253506 0.185806 0.244862 0.230284 0.208472 0.227344 0.230585 0.232921 0.209327 0.344284 0.285669 0.237742 0.230967 0.273005 0.223579 0.225940 0.223646 0.225384 0.226355 0.229336 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 O O N C C C C C C C C C C C C C C C C C C C C C C -0.237314 -0.135871 -0.134240 0.090676 0.032780 0.156861 0.133567 0.041461 0.052366 0.058069 -0.083464 -0.041040 -0.036748 0.372329 0.383163 -0.114220 -0.180902 -0.141174 -0.125544 -0.000638 -0.034421 -0.025094 0.002027 -0.018172 -0.014454 0.00000 6.13342992e-01 -4.45635221e-01 4.65257569e-02 2.56277071e+02 -1.42499768e+01 2.44298724e+02 5.24009358e+00 -1.00116774e+01 2.22924078e+02 -18.8753 -0.0008 -0.0006 -0.0004 0.8100 3.2274 12.5847 26.5928 38.1367 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -14.9976 26.1259 38.0055 42.9201 49.2926 62.0616 83.2844 104.6536 122.4584 138.7376 161.6887 169.7550 196.8179 203.6032 207.3202 239.5502 251.6216 256.6290 278.7959 287.0889 288.3681 303.9862 312.6423 325.4568 343.3328 362.4539 388.9570 402.8892 407.8286 419.7071 432.0489 437.2174 475.4302 516.9700 527.7346 551.2737 588.0824 616.3343 616.8307 621.1688 629.9317 681.0935 704.3973 710.8682 726.3155 740.8738 757.2041 774.1283 809.0715 830.5077 854.6930 857.8724 860.8935 867.4530 886.9064 899.9101 914.5194 922.8081 928.9321 941.4927 945.0887 947.1211 972.5371 979.9970 983.6212 985.4675 989.9912 991.1871 998.5055 1000.7090 1028.5745 1030.0770 1056.6471 1064.1879 1079.7337 1083.0068 1094.8015 1110.4425 1118.5663 1119.4965 1133.4639 1139.6977 1146.1204 1152.3796 1170.9482 1171.9326 1174.0125 1189.9046 1192.4724 1193.6771 1233.8949 1266.2209 1274.8154 1283.4226 1301.8834 1308.1269 1310.4003 1315.6552 1322.8225 1325.1852 1337.1479 1344.3314 1355.2241 1362.2267 1370.9408 1371.1169 1377.4533 1379.9743 1381.4912 1387.9249 1432.1294 1435.5343 1443.2816 1450.7198 1460.1820 1464.4558 1467.0316 1476.8712 1477.9811 1480.6259 1483.5093 1493.1880 1493.6332 1588.5977 1590.9198 1607.9498 1611.8480 2942.6681 2944.3939 2950.3984 2965.5888 2967.9091 2970.0754 2980.1901 2981.9589 2983.8956 3035.6777 3060.8981 3066.5005 3069.9267 3075.1182 3078.2884 3093.0142 3093.2954 3101.8124 3120.4011 3120.6445 3128.2247 3128.9379 3141.0132 3141.9436 3152.2096 3158.8318 3164.5930 3179.5166 3565.7438 3.4540 4.3347 4.2381 3.9400 4.2480 4.2158 4.0036 3.1606 2.4950 3.3288 3.3950 4.3290 1.1036 1.1778 3.0763 2.7487 2.9180 3.3482 3.8000 1.7107 2.8681 1.3921 2.6158 3.7142 2.2012 3.0493 2.0836 2.8666 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