Gaussian 09 GINC-KIMIK2107 CBGUSER 000005730 EM64L-G09RevD.01 14-Apr-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 366.26439999999974 0 1 AuxInfo=1/0/N:17,23,24,20,18,19,13,25,26,14,27,28,15,10,8,22,11,9,12,29,7,21,16,4,6,5,3,2,1/E:(2,3)(8,9)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,28.1,29.1/rA:52O1O1ONNNC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s4;s7s9;;s5;s8;s9s13;s11s12;s1s4s11;s8;s11;s12;s18s19;s2s6;s21;s5;s5;s22;s22;s25;s26;s3s27s28;s10;s13;s14;s4;s15;s6;s17;s17;s17;s19;s18;s20;s23;s23;s23;s24;s24;s24;s25;s26;s27;s28;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18538.inp" -scrdir="/scratch/" chk=000005730.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 000005730 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 11 12 12 13 13 14 15 17 17 17 18 18 19 19 20 21 22 22 23 23 23 24 24 24 25 25 26 26 27 27 28 28 16 21 29 52 9 16 33 12 23 24 7 21 35 8 10 13 17 10 14 30 15 16 18 15 19 14 31 32 34 36 37 38 20 40 20 39 41 22 25 26 42 43 44 45 46 47 27 48 28 49 29 50 29 51 1.2263 1.2416 1.3609 0.9726 1.3952 1.4012 1.0159 1.4106 1.4493 1.4494 1.4166 1.4019 1.0141 1.385 1.3857 1.3948 1.4943 1.3948 1.395 1.0793 1.3791 1.4864 1.3793 1.3949 1.3951 1.3948 1.0869 1.0807 1.084 1.095 1.0952 1.0957 1.3947 1.0859 1.3947 1.0863 1.0861 1.4544 1.3948 1.3949 1.0959 1.0951 1.0959 1.0959 1.0951 1.0959 1.3948 1.087 1.395 1.0859 1.395 1.0868 1.3949 1.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 9 9 16 12 12 23 7 7 21 6 6 8 7 7 13 4 4 10 7 7 9 15 15 16 5 5 15 8 8 14 9 9 13 11 11 12 1 1 4 8 8 8 36 36 37 11 11 20 12 12 20 18 18 19 2 2 6 21 21 25 5 5 5 42 42 43 5 5 5 45 45 46 22 22 27 22 22 28 25 25 29 26 26 29 3 3 27 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 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 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 52 16 33 33 23 24 24 21 35 35 8 10 10 13 17 17 10 14 14 9 30 30 16 18 18 15 19 19 14 31 31 13 32 32 12 34 34 4 11 11 36 37 38 37 38 38 20 40 40 20 39 39 19 41 41 6 22 22 25 26 26 42 43 44 43 44 44 45 46 47 46 47 47 27 48 48 28 49 49 29 50 50 29 51 51 27 28 28 108.9041 128.0117 113.6853 118.2321 120.4188 120.4075 119.1705 128.4993 114.09 117.3332 120.1554 118.464 121.3806 119.3227 121.8482 118.8291 120.0269 119.9719 120.0012 119.2973 124.6378 116.0649 118.8796 122.3006 118.8197 120.0275 119.9785 119.994 119.9953 120.9106 119.0941 120.0029 124.4288 115.5683 118.8485 121.7387 119.3813 126.8486 117.7568 115.3834 110.6012 110.6504 111.7304 109.6056 107.1094 107.0114 118.8514 122.0963 119.0515 120.0009 121.8646 118.1305 120.0046 119.9814 120.0139 125.0431 119.0708 115.8753 120.004 119.9935 120.0025 111.4775 110.7609 111.1542 109.1464 106.6756 107.4554 111.5514 110.7964 111.0744 109.2134 106.5983 107.4305 120.0003 121.2214 118.7775 120.0022 122.7984 117.1511 120.0044 119.2995 120.696 119.9946 119.6999 120.3034 119.9996 120.0044 119.996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 52 52 16 16 33 33 9 9 33 33 23 23 24 24 12 12 12 24 24 24 12 12 12 23 23 23 21 21 35 35 7 7 35 35 6 6 10 10 6 6 8 8 7 7 17 17 7 7 7 13 13 13 4 4 14 14 4 4 10 10 16 16 18 18 15 15 18 18 15 15 16 16 5 5 19 19 5 5 15 15 8 8 31 31 11 11 40 40 12 12 39 39 2 2 6 6 21 21 26 26 21 21 25 25 22 22 48 48 22 22 49 49 25 25 50 50 26 26 51 51 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 9 9 9 9 16 16 16 16 12 12 12 12 23 23 23 23 23 23 24 24 24 24 24 24 7 7 7 7 21 21 21 21 8 8 8 8 10 10 10 10 13 13 13 13 17 17 17 17 17 17 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 15 15 15 15 19 19 19 19 14 14 14 14 20 20 20 20 20 20 20 20 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 27 28 10 14 10 14 1 11 1 11 15 19 15 19 42 43 44 42 43 44 45 46 47 45 46 47 8 10 8 10 2 22 2 22 13 17 13 17 9 30 9 30 14 31 14 31 36 37 38 36 37 38 7 30 7 30 13 32 13 32 12 34 12 34 1 4 1 4 20 40 20 40 11 34 11 34 20 39 20 39 9 32 9 32 19 41 19 41 18 41 18 41 25 26 25 26 27 48 27 48 28 49 28 49 29 50 29 50 29 51 29 51 3 28 3 28 3 27 3 27 0.0471 179.9773 -179.99 0.0068 -3.1397 176.8571 -0.0131 -178.7616 -176.7391 4.5125 -150.0873 30.0071 29.2569 -150.6487 42.2979 -79.4434 161.1726 -137.0544 101.2043 -18.1797 42.0328 -79.87 160.8059 -138.6148 99.4823 -19.8417 -179.9889 0.0045 3.3356 -176.6709 -0.0044 -178.7885 176.579 -2.205 -179.9962 -0.0028 0.0105 -179.996 -179.9992 0.0474 -0.0059 -179.9593 -0.0055 179.9826 -179.9991 -0.011 -61.8718 59.7796 178.9086 118.1217 -120.2269 -1.0979 179.993 -0.0497 -0.0038 179.9535 -179.9881 0.0005 0.0087 179.9973 179.9679 2.022 0.0005 -177.9455 -151.8782 26.9901 28.0904 -153.0413 -0.001 -179.6594 -179.9684 0.3732 -179.9129 -1.9176 -0.0073 177.988 179.9204 0.6617 0.0147 -179.244 -0.004 -179.9936 -179.9924 0.018 0.0083 179.9132 179.6773 -0.4178 -0.0152 -179.9201 179.2709 -0.634 -25.8747 154.1402 152.9863 -26.9988 -179.982 -0.3133 0.0031 179.6719 179.9901 -2.6101 0.005 177.4048 -0.0126 179.9041 -179.6894 0.2273 -0.0036 179.4581 -177.5473 1.9143 179.9442 0.014 0.0287 -179.9016 -179.9361 -0.0059 0.6055 -179.4643 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 272 312 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= 24310 NPrTT= 124929 LenC2= 17816 LenP2D= 53432. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 3.31D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 272 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00124 0.00244 0.00444 0.00983 0.01035 0.01149 0.01357 0.01560 0.01577 0.01625 0.01651 0.01696 0.01722 0.01758 0.01912 0.01941 0.01999 0.02020 0.02047 0.02098 0.02139 0.02151 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02158 0.02159 0.02164 0.02166 0.02168 0.02181 0.02203 0.02204 0.02246 0.02249 0.02260 0.02282 0.02414 0.04601 0.04951 0.06979 0.07156 0.07216 0.07284 0.07364 0.07528 0.14129 0.15329 0.15515 0.15923 0.15978 0.15991 0.15992 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16004 0.16005 0.16021 0.16046 0.16068 0.16200 0.16310 0.16430 0.21749 0.21964 0.22231 0.22685 0.22879 0.23174 0.23242 0.23415 0.23568 0.23960 0.23999 0.24621 0.24726 0.24888 0.24974 0.25002 0.25006 0.25116 0.25489 0.25543 0.28060 0.29766 0.33062 0.33759 0.33941 0.34139 0.34143 0.34163 0.34195 0.34219 0.34238 0.34375 0.35113 0.35168 0.35182 0.35204 0.35229 0.35249 0.35278 0.35296 0.35326 0.35592 0.35750 0.36416 0.37239 0.38339 0.38696 0.39607 0.40072 0.41811 0.42223 0.42627 0.42733 0.43176 0.43615 0.44637 0.45130 0.45360 0.45661 0.45898 0.46270 0.46390 0.46471 0.46478 0.46501 0.46604 0.46961 0.47186 0.47642 0.48537 0.49038 0.50243 0.52540 0.52813 0.56937 0.58314 0.85569 0.90122 RFO step: Lambda=-1.70788497D-08. 1 2 3 0.00114530 0.00000102 0.00000000 0.00000061 0.00000002 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 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 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 2.40136 2.40674 2.64746 1.87001 2.68688 2.64208 1.93225 2.64489 2.77346 2.77259 2.69204 2.63755 1.92890 2.70710 2.67068 2.66745 2.87208 2.68019 2.68052 2.06634 2.67744 2.85166 2.67639 2.70326 2.70682 2.66565 2.07203 2.06062 2.06878 2.09643 2.09693 2.08307 2.66438 2.06616 2.66184 2.06624 2.07110 2.84348 2.68021 2.68888 2.09709 2.09627 2.08125 2.09761 2.09700 2.08119 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2.24773 2.00901 2.02548 2.09383 2.09722 2.09213 2.25210 2.00515 2.02487 2.04887 2.12961 2.10471 2.05140 2.12176 2.11002 2.03186 2.15385 2.09747 2.09835 2.06652 2.11827 2.13666 2.10039 2.04591 2.11376 2.11485 2.05455 2.14620 2.06778 2.06920 2.06824 2.08976 2.12518 2.11284 2.09053 2.07779 2.15087 2.12726 2.00490 1.96273 1.96099 1.92692 1.88160 1.86302 1.86315 2.07639 2.07575 2.13101 2.10467 2.10059 2.07787 2.11731 2.08944 2.07643 2.15480 2.11667 2.01157 2.04561 2.16920 2.06803 1.95420 1.95156 1.90946 1.88270 1.88170 1.88150 1.95708 1.95141 1.91055 1.88251 1.88010 1.87920 2.11380 2.05814 2.11123 2.11249 2.11312 2.05664 2.08532 2.09609 2.10177 2.08576 2.12187 2.07547 2.14678 2.03568 2.10069 0.00436 -3.12787 3.13027 -0.00734 -0.06067 3.08491 0.07736 -3.08248 -3.01449 0.10885 3.11585 -0.01726 -0.02782 3.12225 1.07416 -1.04102 -3.12407 -2.06536 2.10265 0.01960 1.09650 -1.02038 -3.10117 -2.04717 2.11914 0.03834 3.12076 -0.02100 0.03130 -3.11046 -0.06578 3.09397 3.02319 -0.10025 3.14077 0.00118 -0.00065 -3.14024 -3.13910 0.01285 0.00231 -3.12892 -0.00164 -3.14033 3.13796 -0.00072 -1.06033 1.06647 -3.13900 2.08333 -2.07305 0.00466 -3.13949 -0.00857 -0.00174 3.12918 3.13700 -0.00952 -0.00047 3.13620 3.13756 0.06504 0.01970 -3.05281 -2.69281 0.46676 0.42574 -2.69787 -0.01971 3.11389 -3.13877 -0.00516 -3.13745 -0.06445 -0.00406 3.06895 3.12213 -0.00837 -0.01126 3.14143 0.00221 -3.13436 3.14089 0.00433 0.00439 -3.13456 -3.12894 0.01528 0.01125 -3.13296 -3.14129 -0.00232 -0.32891 2.78357 2.79495 -0.37575 3.13873 0.00358 0.02450 -3.11064 -3.13287 -0.03887 -0.02074 3.07326 -0.00935 3.13376 3.12560 -0.01447 0.00187 3.12881 -3.09362 0.03332 3.14115 -0.01014 -0.00197 3.12993 -3.13688 0.01381 0.01898 -3.11352 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000005 0.006946 0.001145 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.558583e-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 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 11 11 11 12 12 13 13 14 15 17 17 17 18 18 19 19 20 21 22 22 23 23 23 24 24 24 25 25 26 26 27 27 28 28 16 21 29 52 9 16 33 12 23 24 7 21 35 8 10 13 17 10 14 30 15 16 18 15 19 14 31 32 34 36 37 38 20 40 20 39 41 22 25 26 42 43 44 45 46 47 27 48 28 49 29 50 29 51 1.2707 1.2736 1.401 0.9896 1.4218 1.3981 1.0225 1.3996 1.4677 1.4672 1.4246 1.3957 1.0207 1.4325 1.4133 1.4116 1.5198 1.4183 1.4185 1.0935 1.4168 1.509 1.4163 1.4305 1.4324 1.4106 1.0965 1.0904 1.0948 1.1094 1.1096 1.1023 1.4099 1.0934 1.4086 1.0934 1.096 1.5047 1.4183 1.4229 1.1097 1.1093 1.1013 1.11 1.1097 1.1013 1.4065 1.0945 1.4066 1.0971 1.4178 1.0976 1.4149 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 29 9 9 16 12 12 23 7 7 21 6 6 8 7 7 13 4 4 10 7 7 9 15 15 16 5 5 15 8 8 14 9 9 13 11 11 12 1 1 4 8 8 8 36 36 37 11 11 20 12 12 20 18 18 19 2 2 6 21 21 25 5 5 5 42 42 43 5 5 5 45 45 46 22 22 27 22 22 28 25 25 29 26 26 29 3 3 27 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 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 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 52 16 33 33 23 24 24 21 35 35 8 10 10 13 17 17 10 14 14 9 30 30 16 18 18 15 19 19 14 31 31 13 32 32 12 34 34 4 11 11 36 37 38 37 38 38 20 40 40 20 39 39 19 41 41 6 22 22 25 26 26 42 43 44 43 44 44 45 46 47 46 47 47 27 48 48 28 49 49 29 50 50 29 51 51 27 28 28 111.2302 128.7821 115.1105 116.0523 119.9721 120.1625 119.8653 129.0376 114.8852 116.0163 117.3902 122.0193 120.5905 117.5367 121.5665 120.8967 116.4189 123.4043 120.1764 120.2265 118.4025 121.3683 122.4173 120.3455 117.224 121.1104 121.1727 117.7153 122.9682 118.4763 118.5553 118.5016 119.7342 121.7636 121.0568 119.775 119.0521 123.2359 121.8863 114.8692 112.4547 112.3567 110.4051 107.8087 106.7432 106.7493 118.9666 118.9334 122.0983 120.5898 120.3539 119.0533 121.3133 119.7151 118.9714 123.4594 121.2731 115.2592 117.2 124.2911 118.4886 111.9692 111.8141 109.4042 107.8706 107.811 107.8043 112.1324 111.8059 109.4671 107.8594 107.7203 107.6727 121.1118 117.9192 120.9679 121.0368 121.076 117.8334 119.4801 120.0992 120.4206 119.5056 121.5739 118.9153 123.0001 116.6375 120.3602 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 52 52 16 16 33 33 9 9 33 33 23 23 24 24 12 12 12 24 24 24 12 12 12 23 23 23 21 21 35 35 7 7 35 35 6 6 10 10 6 6 8 8 7 7 17 17 7 7 7 13 13 13 4 4 14 14 4 4 10 10 16 16 18 18 15 15 18 18 15 15 16 16 5 5 19 19 5 5 15 15 8 8 31 31 11 11 40 40 12 12 39 39 2 2 6 6 21 21 26 26 21 21 25 25 22 22 48 48 22 22 49 49 25 25 50 50 26 26 51 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 29 29 9 9 9 9 16 16 16 16 12 12 12 12 23 23 23 23 23 23 24 24 24 24 24 24 7 7 7 7 21 21 21 21 8 8 8 8 10 10 10 10 13 13 13 13 17 17 17 17 17 17 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 15 15 15 15 19 19 19 19 14 14 14 14 20 20 20 20 20 20 20 20 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 27 28 10 14 10 14 1 11 1 11 15 19 15 19 42 43 44 42 43 44 45 46 47 45 46 47 8 10 8 10 2 22 2 22 13 17 13 17 9 30 9 30 14 31 14 31 36 37 38 36 37 38 7 30 7 30 13 32 13 32 12 34 12 34 1 4 1 4 20 40 20 40 11 34 11 34 20 39 20 39 9 32 9 32 19 41 19 41 18 41 18 41 25 26 25 26 27 48 27 48 28 49 28 49 29 50 29 50 29 51 29 51 3 28 3 28 3 27 3 0.2112 -179.248 179.3549 -0.4138 -3.4805 176.7507 4.4304 -176.6191 -172.7117 6.2388 178.501 -1.0214 -1.5878 178.8898 61.5826 -59.6077 -178.9594 -118.3288 120.4809 1.1292 62.8126 -58.4738 -177.6976 -117.2761 121.4375 2.2137 178.8704 -1.1298 1.8547 -178.1455 -3.7784 177.2581 173.2091 -5.7544 179.9724 0.0815 -0.0274 -179.9183 -179.8713 0.7141 0.1285 -179.2862 -0.1014 -179.93 179.7903 -0.0384 -60.8636 60.9938 -179.9631 119.2492 -118.8934 0.1497 -179.8811 -0.4841 -0.1044 179.2926 179.7408 -0.5466 -0.0196 179.6929 179.7637 3.7182 1.1241 -174.9214 -154.2761 26.7577 24.4036 -154.5626 -1.1312 178.4107 -179.8397 -0.2978 -179.7611 -3.6876 -0.2227 175.8508 178.8847 -0.4843 -0.6534 179.9776 0.1252 -179.5812 179.9538 0.2473 0.2552 -179.5914 -179.2714 0.8819 0.6461 -179.5061 -179.9767 -0.1289 -18.8146 159.5164 160.1737 -21.4953 179.836 0.2051 1.4049 -178.2261 -179.5024 -2.2278 -1.1913 176.0833 -0.5344 179.5536 179.0854 -0.8267 0.1106 179.2704 -177.2499 1.91 179.9777 -0.5825 -0.1105 179.3293 -179.7352 0.7904 1.0825 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 366.26439999999974 AuxInfo=1/0/N:17,23,24,20,18,19,13,25,26,14,27,28,15,10,8,22,11,9,12,29,7,21,16,4,6,5,3,2,1/E:(2,3)(8,9)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,28.1,29.1/rA:52O1O1ONNNC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s4;s7s9;;s5;s8;s9s13;s11s12;s1s4s11;s8;s11;s12;s18s19;s2s6;s21;s5;s5;s22;s22;s25;s26;s3s27s28;s10;s13;s14;s4;s15;s6;s17;s17;s17;s19;s18;s20;s23;s23;s23;s24;s24;s24;s25;s26;s27;s28;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2562635 0.0620039 0.0508077 -14.00675 -10.00371 -9.99328 -9.98302 -9.94408 -9.93768 -9.93688 -9.92437 -9.92177 -9.92131 -9.92045 -9.91995 -9.91895 -9.91638 -9.90329 -9.90291 -9.89684 -9.89616 -9.89491 -9.89262 -9.89200 -9.88755 -9.88500 -9.87815 -1.00979 -0.96636 -0.96352 -0.87133 -0.86515 -0.86304 -0.80475 -0.78277 -0.77435 -0.71530 -0.71044 -0.70310 -0.69005 -0.68240 -0.67359 -0.66094 -0.63521 -0.60706 -0.59634 -0.59088 -0.57855 -0.56744 -0.55193 -0.53645 -0.53268 -0.52035 -0.50597 -0.50064 -0.48690 -0.47719 -0.44342 -0.44095 -0.42952 -0.42693 -0.42340 -0.41822 -0.41543 -0.40931 -0.40249 -0.39879 -0.39577 -0.39084 -0.38734 -0.38610 -0.38279 -0.37502 -0.37297 -0.36982 -0.36430 -0.35401 -0.35259 -0.34991 -0.34846 -0.34303 -0.33893 -0.33485 -0.32201 -0.31532 -0.31105 -0.31047 -0.30837 -0.30648 -0.30433 -0.28300 -0.25155 -0.24836 -0.24212 -0.22777 -0.21928 -0.20395 -0.19926 -0.19571 -0.18046 -0.15781 -0.07102 -0.05795 -0.05522 -0.02448 -0.02111 -0.00845 0.02017 0.02456 0.03771 0.04516 0.06056 0.08348 0.08464 0.09085 0.09811 0.10019 0.10599 0.11026 0.11765 0.12056 0.12823 0.13104 0.14057 0.14377 0.14521 0.14575 0.14703 0.15068 0.15632 0.15807 0.16314 0.16829 0.17297 0.17560 0.18019 0.18188 0.18510 0.19311 0.19637 0.20140 0.20451 0.21667 0.21920 0.22314 0.22732 0.23857 0.24180 0.24421 0.24755 0.25154 0.25558 0.26499 0.26719 0.27061 0.27349 0.27732 0.28744 0.29285 0.29755 0.30060 0.30159 0.30796 0.30893 0.31396 0.31877 0.32038 0.32175 0.32827 0.33590 0.33712 0.34416 0.34692 0.34913 0.35609 0.35947 0.36113 0.36471 0.36933 0.37093 0.37615 0.37771 0.37959 0.38125 0.38634 0.39090 0.39465 0.39631 0.39866 0.40186 0.40817 0.41149 0.41469 0.41819 0.42346 0.42642 0.42832 0.43394 0.43761 0.43884 0.44486 0.45233 0.45927 0.46831 0.47539 0.48105 0.48991 0.49818 0.50089 0.51145 0.51640 0.52289 0.52978 0.53248 0.53622 0.54312 0.55959 0.56394 0.58127 0.59775 0.60177 0.61676 0.62971 0.63104 0.63877 0.64368 0.65699 0.66229 0.66881 0.67248 0.67996 0.68117 0.68412 0.68537 0.69520 0.71106 0.71548 0.73480 0.73814 0.74883 0.75426 0.77067 0.77687 0.80577 0.80855 0.83400 0.85194 0.86081 0.86927 0.87174 0.87791 0.88401 0.89333 0.89639 0.92327 0.93700 0.94303 0.94798 0.95140 0.96084 0.97033 0.98028 0.98337 0.99174 1.00487 1.01012 1.01968 1.03639 1.03728 1.04687 1.05600 1.06072 1.07664 1.07982 1.08929 1.09317 1.10285 1.10937 1.12483 1.13453 1.14407 1.15089 1.16826 1.18384 1.19352 1.20211 1.20990 1.23539 1.24263 1.25827 1.32063 1.32856 1.33633 1.35837 1.36060 1.37603 1.41893 1.45365 1.46973 1.48715 1.49520 1.53203 1.71049 1.73184 1.75505 22.26378 22.30983 22.34624 22.48601 22.53950 22.54111 22.56042 22.57046 22.57078 22.58261 22.58827 22.60779 22.63100 22.64487 22.67767 22.69651 22.70016 22.72101 22.73992 22.75556 22.79183 22.83044 22.84041 31.51368 31.52927 31.57016 41.50591 41.57143 41.58009 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 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-0.11140 -0.01788 -0.01820 -0.11350 -0.09722 -0.04903 -0.06833 0.07117 -0.04697 -0.12013 -0.18801 0.14664 -0.25578 0.05445 -0.21296 -0.16435 -0.08138 -0.06204 -0.14737 -0.03789 0.09106 -0.17898 -0.15783 0.20329 0.09729 -0.06486 -0.17782 0.34650 0.29686 0.01078 -0.02229 -0.04496 0.00824 0.01924 0.04879 -0.02000 0.04121 -0.10116 -0.01643 0.02548 0.07001 -0.08383 0.14779 0.00326 0.29504 -0.05156 -0.13422 0.01929 -0.03784 -0.07370 0.06382 -0.17498 0.17383 0.02798 0.04224 -0.10065 0.37628 -0.10597 0.09295 -0.01584 0.01687 -0.05032 -0.03865 -0.06501 -0.14291 -0.07476 0.12455 -0.05359 0.05991 0.03989 0.10749 0.11270 -0.06678 -0.03017 -0.01402 0.12776 0.16580 -0.19526 0.02991 0.08815 -0.05225 -0.01752 -0.17111 0.08313 -0.43513 0.07184 0.54065 0.07961 -0.12154 -0.06434 0.29065 -0.01127 -0.09903 -0.16852 -0.03233 -0.12281 -0.86858 -0.00876 1.00543 0.81021 -0.88858 0.48055 -0.06751 0.12905 0.07331 0.03871 0.15229 -0.09251 -0.24906 -0.32821 -0.44623 -0.00884 -0.43816 0.22414 -0.61587 -0.22587 -0.75576 0.24524 -0.15033 -0.22634 0.20145 -0.09961 -0.07722 -0.10310 -0.02509 0.03375 0.00700 -0.01053 0.03830 0.02264 0.08111 -0.00916 -0.06776 -0.01351 -0.00762 -0.01340 0.29475 -0.13503 0.06567 -0.03058 0.01585 -0.13021 -0.30270 0.03163 0.00476 -0.10596 0.00661 -0.09062 0.03200 -0.00193 0.00087 -0.00083 0.35773 0.05127 0.04313 -0.00157 -0.00622 -0.00569 -0.05172 -0.00037 0.00037 0.01460 0.01371 -0.02489 0.01992 -0.00086 0.00328 0.00143 0.00884 0.01543 0.00119 -0.06181 -0.00641 0.00059 0.00711 0.00511 -0.00102 0.00049 -0.00054 0.00059 -0.00018 -0.00862 0.00611 0.00281 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 3.5217 -4.6916 1.0826 5.9654 -144.3781 -145.2839 -173.7116 16.4866 8.0853 -6.9448 10.0797 9.1740 -19.2537 16.4866 8.0853 -6.9448 20.3589 -71.9685 -2.2216 95.0126 -188.2768 -4.7401 -3.8030 0.6866 21.4272 -9.9332 -20176.6746 -4583.1019 -444.0201 -526.1558 533.5802 -177.8644 -19.3031 -28.9122 4.7604 -3322.9916 -3676.1574 -950.2432 -235.6516 74.4972 -31.9701 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 366.26439999999974 AuxInfo=1/0/N:17,23,24,20,18,19,13,25,26,14,27,28,15,10,8,22,11,9,12,29,7,21,16,4,6,5,3,2,1/E:(2,3)(8,9)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,28.1,29.1/rA:52O1O1ONNNC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s4;s7s9;;s5;s8;s9s13;s11s12;s1s4s11;s8;s11;s12;s18s19;s2s6;s21;s5;s5;s22;s22;s25;s26;s3s27s28;s10;s13;s14;s4;s15;s6;s17;s17;s17;s19;s18;s20;s23;s23;s23;s24;s24;s24;s25;s26;s27;s28;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2474911 0.0600319 0.0489749 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= 313 313 313 313 313 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 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= 24310 NPrTT= 124929 LenC2= 17635 LenP2D= 52714. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 3.80D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 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= 312 312 312 312 312 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1277.95837812222 -1277.91193709605 0.046441026172 -1278.29342983537 -0.381492739325 -1278.37318319831 -0.079753362932 -1278.51453218462 -0.141348986309 -1278.51918348427 -0.004651299655 -1278.52034998964 -0.001166505372 -1278.52065553586 -0.000305546222 -1278.52069635319 -0.000040817328 -1278.52066068792 0.000035665273 -1278.52066083432 -0.000000146400 -1278.52066134462 -0.000000510302 -1278.52066159678 -0.000000252157 -1278.52066165299 -0.000000056215 -1278.52066165728 -0.000000004284 -1278.52066165737 -0.000000000095 -1278.52066165735 0.000000000026 -1278.52066165747 -0.000000000119 -1278.52066166 18 1.274279445274e+03 -7.914089775726e+03 2.894500093170e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1622212290. IVT= 362046 IEndB= 362046 NGot= 2818572288 MDV= 1215496207 LenX= 1215496207 LenY= 1215382870 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= 56616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.38555820e+00 -1.84582169e+00 4.25911374e-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 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 -0.001443957 0.063839271 0.006688855 -0.038748343 -0.024582303 -0.003515513 0.028090790 0.007565661 -0.005157245 -0.006307929 -0.005409136 -0.002633101 -0.001076721 0.006418364 -0.000960771 0.002645270 0.001970104 0.000582345 0.011433597 -0.035268389 -0.006314530 0.008672213 0.032193052 0.005021651 -0.008404197 0.015343824 0.002849713 -0.027071007 -0.008728170 -0.002365154 0.031127621 0.007787102 0.001833033 0.005001813 -0.038697314 0.010928448 -0.003892045 -0.007708539 -0.001081144 -0.002244312 0.028917049 0.004505584 0.001564614 -0.011645422 0.007537232 0.003704869 -0.045399459 -0.004587021 0.005312239 0.001600498 0.000168594 -0.022744344 0.013756831 -0.011392657 -0.019782144 0.002159100 -0.011810649 -0.005219648 0.000063379 -0.002829664 0.004192519 0.022576670 0.005270543 0.003513206 0.012706511 0.001672704 -0.004219371 -0.001731999 0.001665944 0.003989359 -0.001372120 -0.000925236 0.001832128 -0.014062707 0.003327429 0.018085091 0.001667524 -0.002526419 -0.012472892 -0.006982803 0.003218487 0.008376212 0.013952797 -0.005490020 -0.010369631 0.002255917 0.000874912 0.010485452 -0.008894306 -0.001108324 0.001976862 0.005043491 0.000764666 -0.010861406 -0.005088149 -0.001106231 -0.005400796 -0.004957412 -0.002623088 0.004933479 -0.001802531 0.003220151 0.006248556 -0.000308536 0.001900014 0.008597888 -0.001000653 0.005696375 0.008878692 0.000314665 -0.005100082 -0.001312802 0.003250192 0.000527735 -0.002056911 -0.006176768 0.000987702 0.004405032 0.006003975 0.001140007 -0.005788322 0.001390590 -0.002243789 -0.001956961 0.002386744 -0.006553237 -0.011823181 -0.004734576 -0.000366677 0.003911479 -0.003173305 0.002490079 0.000686182 0.005829254 0.003995304 0.012962051 -0.000789113 0.001769883 -0.002473905 -0.004914779 0.000073120 -0.006761516 0.000656017 -0.000444534 -0.003126799 0.005158879 -0.002337537 0.002437627 -0.007337583 0.002207772 0.005882640 0.000878497 -0.001266037 0.006611660 -0.014919889 0.003820375 0.063839271 0.011889361 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1278.55915141841 -1278.55918417690 -0.000032758484 -1278.55918404887 0.000000128025 -1278.55918429844 -0.000000249572 -1278.55918433349 -0.000000035052 -1278.55918434537 -0.000000011879 -1278.55918434564 -0.000000000266 -1278.55918434572 -0.000000000081 -1278.55918434564 0.000000000079 -1278.55918435 9 1.272240324954e+03 -7.832161287385e+03 2.854716389520e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1622212290. IVT= 362046 IEndB= 362046 NGot= 2818572288 MDV= 1215496207 LenX= 1215496207 LenY= 1215382870 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= 56616 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 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0.23901 1.17450 0.81403 0.77947 0.31304 0.77623 0.93810 0.80399 -0.01020 -0.06323 0.18062 0.50379 0.19391 0.51666 0.25512 0.50488 0.18364 0.49589 0.18390 0.51833 0.24933 0.49829 0.16464 0.50789 0.26372 0.50775 0.26787 0.51027 0.23931 0.51792 0.24175 0.51103 0.21801 0.51644 0.26090 0.51094 0.25660 0.51080 0.25450 0.51333 0.26986 0.51080 0.25478 0.51075 0.25481 0.51324 0.26751 0.50940 0.21629 0.51711 0.26905 0.51259 0.26099 0.51059 0.23333 0.48322 0.15681 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 O O O N N N C C C C C C C C C C C C C C C C C C C C C 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 -0.263502 -0.281494 -0.423784 -0.483562 -0.167204 -0.492999 0.381586 0.260158 0.558048 -0.632257 0.306401 0.415152 -0.384212 -0.398889 -0.509754 0.094642 -0.855749 -0.402863 -0.364818 -0.224746 0.136443 0.251146 -0.643648 -0.649192 -0.320147 -0.321103 -0.386184 -0.362378 0.293447 0.302300 0.228212 0.311482 0.320212 0.232342 0.337077 0.228389 0.224371 0.250417 0.240325 0.270967 0.222668 0.232454 0.234700 0.216815 0.234421 0.234440 0.219253 0.274315 0.213836 0.226420 0.256076 0.359970 0.00000 1.45032555e+00 -2.14345137e+00 4.55470605e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6864 -5.4481 1.1577 6.6792 -140.0148 -143.0262 -176.5808 21.2797 5.0594 -5.6409 13.1925 10.1811 -23.3736 21.2797 5.0594 -5.6409 28.3866 -96.6324 -3.4282 94.4350 -233.2019 -3.4734 -0.8206 2.6165 27.2425 2.3507 -20395.1675 -4742.0920 -407.1428 -479.7585 321.5055 -153.1080 -14.8395 -119.0398 20.9810 -3300.3802 -3857.3638 -999.9892 -208.8470 -15.4959 -63.5647 0 -1278.5591843 3.217E-9 7.584E-6 9.8082963,7.5693686,-17.3776649,15.8209111,3.7615043,-4.1938506 C01 [X(C23H23N3O3)] 1.4503255 -2.1434514 0.4554706 @ 0.000000503 -0.000016007 -0.000001889 0.000000978 0.000004754 -0.000004432 -0.000009160 0.000006037 0.000010364 0.000011203 -0.000003895 -0.000005747 -0.000001484 -0.000023725 0.000023045 0.000006589 -0.000007031 -0.000010722 -0.000001179 -0.000014102 0.000018742 -0.000002011 0.000006789 0.000009386 0.000002990 -0.000000809 0.000005451 -0.000002646 0.000000613 -0.000012576 -0.000004141 0.000001252 -0.000001179 0.000001169 0.000006871 -0.000021141 0.000003170 -0.000002721 -0.000016583 0.000004714 0.000007421 -0.000005816 0.000006036 -0.000004676 0.000009632 -0.000007555 0.000023393 -0.000010275 0.000003841 0.000006476 -0.000001109 0.000001527 -0.000007071 0.000008353 -0.000004224 -0.000008870 -0.000004877 0.000001010 -0.000001419 0.000000297 -0.000017852 -0.000000800 0.000015159 0.000008904 0.000007672 -0.000001072 0.000019041 0.000014827 -0.000009516 -0.000027055 0.000011160 -0.000000366 -0.000004783 0.000006510 0.000003911 -0.000002067 -0.000006303 0.000000821 -0.000000155 0.000001238 0.000002633 -0.000000738 -0.000002888 -0.000000268 0.000011714 -0.000013416 -0.000001152 0.000003233 -0.000001032 0.000002640 0.000000747 0.000000664 -0.000001976 0.000000822 -0.000003273 0.000000547 0.000000270 0.000008215 0.000002181 -0.000010693 -0.000001493 -0.000000056 0.000002725 0.000002093 -0.000010922 0.000005006 -0.000002738 -0.000007572 -0.000004866 0.000001574 -0.000005394 -0.000001564 -0.000004405 0.000008175 0.000002088 0.000003380 0.000007402 0.000000489 0.000000705 -0.000002645 0.000003077 0.000004009 -0.000000418 0.000000625 0.000000070 0.000008546 -0.000010293 -0.000002002 0.000005377 -0.000005686 0.000003259 0.000000682 -0.000000025 -0.000005660 -0.000002852 0.000012961 -0.000000038 -0.000002018 0.000005461 0.000006583 0.000001032 0.000002350 -0.000002901 0.000000237 -0.000000207 0.000002225 0.000000230 -0.000001331 0.000000454 0.000003598 -0.000002997 0.000001351 -0.000001647 -0.000000533 -0.000002320 -0.000004218 366.26439999999974 AuxInfo=1/0/N:17,23,24,20,18,19,13,25,26,14,27,28,15,10,8,22,11,9,12,29,7,21,16,4,6,5,3,2,1/E:(2,3)(8,9)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,28.1,29.1/rA:52O1O1ONNNC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s4;s7s9;;s5;s8;s9s13;s11s12;s1s4s11;s8;s11;s12;s18s19;s2s6;s21;s5;s5;s22;s22;s25;s26;s3s27s28;s10;s13;s14;s4;s15;s6;s17;s17;s17;s19;s18;s20;s23;s23;s23;s24;s24;s24;s25;s26;s27;s28;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2107 CBGUSER 000005730 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C23H23N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 366.26439999999974 0 1 AuxInfo=1/0/N:17,23,24,20,18,19,13,25,26,14,27,28,15,10,8,22,11,9,12,29,7,21,16,4,6,5,3,2,1/E:(2,3)(8,9)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,28.1,29.1/rA:52O1O1ONNNC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s4;s7s9;;s5;s8;s9s13;s11s12;s1s4s11;s8;s11;s12;s18s19;s2s6;s21;s5;s5;s22;s22;s25;s26;s3s27s28;s10;s13;s14;s4;s15;s6;s17;s17;s17;s19;s18;s20;s23;s23;s23;s24;s24;s24;s25;s26;s27;s28;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20264.inp" -scrdir="/scratch/" chk=000005730-Freq.chk nprocshared=8 mem=21GB #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 000005730 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000077 0.000019 0.052468 0.016050 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.291529e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2426.6454128895 336 788 336 103 103 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 C23H23N3O3 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 0 366.26439999999974 AuxInfo=1/0/N:17,23,24,20,18,19,13,25,26,14,27,28,15,10,8,22,11,9,12,29,7,21,16,4,6,5,3,2,1/E:(2,3)(8,9)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,28.1,29.1/rA:52O1O1ONNNC3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s7;s4;s7s9;;s5;s8;s9s13;s11s12;s1s4s11;s8;s11;s12;s18s19;s2s6;s21;s5;s5;s22;s22;s25;s26;s3s27s28;s10;s13;s14;s4;s15;s6;s17;s17;s17;s19;s18;s20;s23;s23;s23;s24;s24;s24;s25;s26;s27;s28;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2474911 0.0600319 0.0489749 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= 24310 NPrTT= 124929 LenC2= 17635 LenP2D= 52714. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 3.80D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 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= 312 312 312 312 312 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1278.01980548140 -1277.87459206823 0.145213413172 -1278.32728927490 -0.452697206667 -1278.40434196869 -0.077052693797 -1278.54891371962 -0.144571750926 -1278.55772203538 -0.008808315765 -1278.55898405526 -0.001262019874 -1278.55921865975 -0.000234604492 -1278.55925070170 -0.000032041950 -1278.55919044211 0.000060259591 -1278.55918956370 0.000000878405 -1278.55919116269 -0.000001598989 -1278.55919122389 -0.000000061200 -1278.55919133394 -0.000000110048 -1278.55919133992 -0.000000005980 -1278.55919134019 -0.000000000267 -1278.55919134018 0.000000000002 -1278.55919134021 -0.000000000023 -1278.55919134 18 1.272240295559e+03 -7.832161235070e+03 2.854716335282e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1622212846. IVT= 362602 IEndB= 362602 NGot= 2818572288 MDV= 1215495651 LenX= 1215495651 LenY= 1215382314 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= 56616 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= 2818571428 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1621865777. 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= 56616 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= 2.40D-14 1.00D-09 XBig12= 1.04D+03 1.34D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 2.40D-14 1.00D-09 XBig12= 3.35D+02 3.26D+00. 156 vectors produced by pass 2 Test12= 2.40D-14 1.00D-09 XBig12= 1.18D+00 9.92D-02. 156 vectors produced by pass 3 Test12= 2.40D-14 1.00D-09 XBig12= 5.11D-04 2.08D-03. 117 vectors produced by pass 4 Test12= 2.40D-14 1.00D-09 XBig12= 6.79D-08 1.96D-05. 17 vectors produced by pass 5 Test12= 2.40D-14 1.00D-09 XBig12= 7.80D-12 3.85D-07. 2 vectors produced by pass 6 Test12= 2.40D-14 1.00D-09 XBig12= 2.58D-15 3.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 760 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 322.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 474.058 -16.134 356.394 15.290 -10.072 137.401 784.061 -34.566 720.537 36.208 -26.417 225.555 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5386.900S 2017-04-14T01:48:53.000+02:00 -18.81124 -18.73968 -18.72671 -14.04524 -14.03330 -14.02425 -10.01101 -9.99702 -9.98882 -9.95264 -9.94754 -9.94742 -9.93306 -9.93299 -9.93240 -9.92917 -9.92675 -9.92376 -9.92279 -9.91452 -9.91298 -9.90592 -9.90316 -9.90102 -9.90060 -9.89927 -9.89694 -9.88966 -9.88935 -0.98975 -0.95243 -0.93988 -0.86956 -0.86708 -0.85394 -0.79582 -0.77152 -0.76421 -0.70948 -0.70380 -0.69900 -0.68488 -0.67872 -0.67126 -0.66233 -0.63376 -0.60345 -0.60082 -0.58548 -0.57657 -0.56146 -0.54734 -0.53216 -0.52807 -0.51362 -0.50527 -0.49679 -0.48449 -0.47416 -0.44445 -0.43768 -0.42884 -0.42543 -0.42045 -0.41716 -0.41418 -0.40799 -0.40064 -0.39599 -0.39327 -0.38545 -0.38363 -0.38203 -0.37970 -0.37050 -0.36869 -0.36760 -0.36457 -0.36011 -0.35273 -0.34882 -0.34792 -0.34145 -0.33915 -0.32924 -0.32020 -0.31681 -0.31114 -0.31096 -0.30766 -0.30328 -0.30015 -0.27780 -0.25196 -0.24789 -0.24649 -0.22376 -0.21878 -0.20815 -0.19995 -0.19524 -0.18254 -0.16489 -0.07897 -0.06571 -0.05764 -0.02822 -0.02477 -0.01534 0.01309 0.01718 0.02996 0.04007 0.05763 0.06998 0.08118 0.08254 0.09211 0.09441 0.09854 0.10321 0.11121 0.11319 0.11860 0.12296 0.13490 0.13721 0.13839 0.14179 0.14307 0.14364 0.14615 0.15078 0.15812 0.16085 0.16411 0.16758 0.17091 0.17564 0.17960 0.18471 0.18612 0.19202 0.20352 0.20614 0.20882 0.21612 0.21884 0.22586 0.23427 0.23849 0.24016 0.24240 0.25383 0.25458 0.26215 0.26327 0.26771 0.27179 0.27936 0.28350 0.29264 0.29639 0.29676 0.30074 0.30904 0.31327 0.31561 0.31633 0.32104 0.32544 0.32786 0.33229 0.33525 0.34099 0.34539 0.34673 0.34782 0.35251 0.35623 0.35915 0.36117 0.36324 0.36715 0.37193 0.37322 0.37461 0.38495 0.38714 0.38736 0.39274 0.39453 0.39693 0.40119 0.40739 0.41264 0.41577 0.41706 0.41933 0.42183 0.42599 0.42867 0.43231 0.43588 0.45102 0.45461 0.46035 0.46934 0.47281 0.48459 0.48742 0.49000 0.49861 0.50312 0.50982 0.51699 0.51824 0.52962 0.53774 0.54551 0.56267 0.58020 0.58255 0.60292 0.60428 0.60749 0.61886 0.62356 0.63222 0.63733 0.64655 0.65763 0.66469 0.67078 0.67479 0.67853 0.68874 0.69231 0.70061 0.72326 0.73615 0.73695 0.74721 0.75501 0.77348 0.79018 0.80369 0.81643 0.83438 0.84229 0.85728 0.86693 0.87009 0.88207 0.88944 0.90374 0.91765 0.93330 0.93851 0.94812 0.95485 0.95729 0.96440 0.98098 0.98350 0.99836 1.00050 1.01479 1.02885 1.03320 1.03528 1.04791 1.05294 1.05628 1.07009 1.08230 1.08614 1.09017 1.10152 1.10217 1.11997 1.12693 1.13515 1.13870 1.16323 1.17703 1.18652 1.19779 1.20555 1.22306 1.23807 1.25234 1.31309 1.32603 1.33891 1.36236 1.36613 1.36890 1.41169 1.44402 1.45944 1.47522 1.48856 1.55255 1.69815 1.72572 1.73977 22.25976 22.30598 22.34068 22.47804 22.52299 22.53243 22.55347 22.55981 22.56723 22.57477 22.58778 22.59731 22.62196 22.63013 22.65376 22.67323 22.68748 22.68991 22.72971 22.73230 22.76241 22.79227 22.80047 31.50704 31.52173 31.55327 41.49879 41.56426 41.57563 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 O O O N N N C C C C C C C C C C C C C C C C C C C C C 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 -0.263492 -0.281496 -0.423790 -0.483545 -0.167209 -0.492988 0.381546 0.260243 0.558032 -0.632250 0.306387 0.415139 -0.384229 -0.398873 -0.509790 0.094616 -0.855755 -0.402827 -0.364784 -0.224766 0.136415 0.251204 -0.643642 -0.649198 -0.320155 -0.321123 -0.386196 -0.362371 0.293484 0.302293 0.228213 0.311477 0.320216 0.232362 0.337066 0.228383 0.224364 0.250413 0.240323 0.270953 0.222680 0.232446 0.234695 0.216822 0.234416 0.234439 0.219260 0.274314 0.213833 0.226411 0.256070 0.359965 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O N N N C C C C C C C C C C C C C C C C C C C C C C C -0.263492 -0.281496 -0.063826 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