Gaussian 09 GINC-KIMIK2025 CBGUSER 000093739 EM64L-G09RevD.01 30-Jun-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 316.2255999999998 0 1 AuxInfo=1/0/N:19,20,16,17,13,14,25,23,24,21,22,7,8,11,12,18,6,10,15,9,5,4,2,3,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)(14,15)/CRV:7.3,8.3,9.3,10.3,11.3,16.3,18.3,19.3,20.3,23.1,24.1,25.1/rA:53O1O1O1NNCCCC3C3CCCCC3CCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s1s5s6;s2s4s8;s5;s5;s11;s12;s3s4;s13;s14;s15;s16;s17;s18;s18;s21;s22;s23s24;s6;s7;s7;s8;s8;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s19;s19;s19;s20;s20;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30492.inp" -scrdir="/scratch/" chk=000093739.chk nprocshared=4 mem=7GB #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 000093739 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 11 11 11 12 12 12 13 13 13 14 14 14 15 16 16 16 17 17 17 18 18 19 19 19 20 20 20 21 21 22 22 23 23 24 24 25 9 10 15 6 10 15 9 11 12 7 9 26 8 27 28 10 29 30 13 31 32 14 33 34 16 35 36 17 37 38 18 19 39 40 20 41 42 21 22 43 44 45 46 47 48 23 49 24 50 25 51 25 52 53 1.2339 1.2227 1.2295 1.4518 1.4244 1.4074 1.3954 1.4606 1.4573 1.514 1.5006 1.0897 1.5216 1.0943 1.0973 1.511 1.0944 1.0929 1.5251 1.0939 1.0973 1.5251 1.0966 1.0959 1.5304 1.0952 1.0974 1.5304 1.0973 1.0972 1.4701 1.5207 1.0961 1.0962 1.5207 1.0961 1.096 1.3949 1.3949 1.0947 1.0945 1.0948 1.0947 1.0947 1.0945 1.3949 1.0869 1.395 1.0869 1.3948 1.0861 1.3949 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 10 9 9 11 4 4 4 7 7 9 6 6 6 8 8 27 7 7 7 10 10 29 1 1 5 2 2 4 5 5 5 13 13 31 5 5 5 14 14 33 11 11 11 16 16 35 12 12 12 17 17 37 3 3 4 13 13 13 19 19 39 14 14 14 20 20 41 15 15 21 16 16 16 43 43 44 17 17 17 46 46 47 18 18 23 18 18 24 21 21 25 22 22 25 23 23 24 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 10 15 15 11 12 12 7 9 26 9 26 26 8 27 28 27 28 28 10 29 30 29 30 30 5 6 6 4 8 8 13 31 32 31 32 32 14 33 34 33 34 34 16 35 36 35 36 36 17 37 38 37 38 38 4 18 18 19 39 40 39 40 40 20 41 42 41 42 42 21 22 22 43 44 45 44 45 45 46 47 48 47 48 48 23 49 49 24 50 50 25 51 51 25 52 52 24 53 53 110.3155 119.9843 129.6732 122.3333 122.3321 115.3345 104.3158 107.7177 107.4612 111.7579 111.8982 113.1153 103.8068 114.0995 109.7204 112.0451 109.1543 107.9129 103.8295 111.6868 111.7049 108.8606 110.7973 109.8036 124.1578 119.1938 116.6485 128.7122 123.6092 107.6166 112.4283 110.6838 108.1871 110.5375 109.5941 105.1193 112.4239 108.1015 109.2908 108.7978 111.0651 106.968 112.594 110.6287 109.1837 109.3759 108.9932 105.8281 112.5949 109.5247 109.4665 109.5305 109.2626 106.2623 125.1462 117.3157 117.5331 111.4156 109.8289 109.7301 109.1261 109.3438 107.3023 111.4118 109.7899 109.7713 109.1065 109.3807 107.2859 119.9969 120.0071 119.996 111.0246 110.2515 110.9777 108.0774 108.3174 108.0865 110.982 111.0218 110.2491 108.3215 108.0909 108.0697 120.0065 120.5919 119.4015 120.0008 120.5835 119.4157 119.9944 120.0057 119.9998 119.9936 120.0083 119.9981 120.0086 119.9914 119.9999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 15 15 15 6 6 15 15 6 6 10 10 11 11 12 12 9 9 9 12 12 12 9 9 9 11 11 11 4 4 4 9 9 9 26 26 26 4 4 7 7 26 26 6 6 6 27 27 27 28 28 28 7 7 29 29 30 30 5 5 5 31 31 31 32 32 32 5 5 5 33 33 33 34 34 34 11 11 11 35 35 35 36 36 36 12 12 12 37 37 37 38 38 38 3 3 4 4 13 13 13 39 39 39 40 40 40 14 14 14 41 41 41 42 42 42 15 15 22 22 15 15 21 21 18 18 49 49 18 18 50 50 21 21 51 51 22 22 52 52 4 4 4 4 4 4 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 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 6 6 6 6 6 6 10 10 10 10 15 15 15 15 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 7 9 26 7 9 26 2 8 2 8 3 18 3 18 1 6 1 6 13 31 32 13 31 32 14 33 34 14 33 34 8 27 28 8 27 28 8 27 28 1 5 1 5 1 5 10 29 30 10 29 30 10 29 30 2 4 2 4 2 4 16 35 36 16 35 36 16 35 36 17 37 38 17 37 38 17 37 38 19 39 40 19 39 40 19 39 40 20 41 42 20 41 42 20 41 42 21 22 21 22 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 23 49 23 49 24 50 24 50 25 51 25 51 25 52 25 52 24 53 24 53 23 53 23 53 -22.3638 96.5271 -141.2961 159.3462 -81.7629 40.4139 -173.2638 3.9158 4.8119 -178.0086 -2.0735 177.0856 -179.9899 -0.8308 -179.9986 -0.0032 0.0107 -179.994 -89.9949 34.1653 148.842 89.9964 -145.8434 -31.1667 -90.0055 30.1022 146.1876 90.0031 -149.8891 -33.8038 31.4182 153.6494 -85.1342 -84.6872 37.544 158.7604 147.2884 -90.4804 30.736 -29.2489 150.7556 84.7677 -95.2278 -147.8605 32.144 -28.8778 88.2628 -148.3205 -152.4613 -35.3208 88.096 88.071 -154.7885 -31.3717 -166.6224 16.02 74.2831 -103.0746 -46.5621 136.0803 -178.8772 58.3972 -57.6778 56.8818 -65.8439 178.0812 -58.523 178.7514 62.6764 -178.8705 59.0048 -57.1293 61.4257 -60.6991 -176.8331 -56.0559 -178.1806 65.6853 177.5304 56.4957 -61.2275 -59.0438 179.9216 62.1984 56.2223 -64.8123 177.4645 177.5346 56.5533 -61.1513 -60.3439 178.6748 60.9702 55.6779 -65.3034 176.9919 -90.7721 89.1994 90.0018 -90.0267 -60.4004 179.8544 60.1279 61.0441 -58.7012 -178.4276 178.1325 58.3873 -61.3392 60.1293 -60.4053 179.8624 -178.4906 60.9748 -58.7575 -61.4121 178.0533 58.3211 179.9912 -0.0607 0.0197 179.9678 -179.9813 0.079 -0.0098 -179.9495 -0.02 179.9696 -179.9688 0.0208 0.0003 -179.9766 179.9407 -0.0362 0.0104 179.996 -179.9791 0.0065 -0.0006 -179.9862 179.9763 -0.0093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 305 318 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21321 NPrTT= 107562 LenC2= 17865 LenP2D= 53949. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 9.76D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 305 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00240 0.00344 0.00380 0.00431 0.00472 0.00479 0.00492 0.00507 0.00694 0.00737 0.00930 0.01008 0.01173 0.01228 0.01688 0.01919 0.02113 0.02148 0.02151 0.02155 0.02157 0.02159 0.02161 0.02217 0.02245 0.02349 0.03399 0.03557 0.03584 0.03604 0.03631 0.03778 0.04187 0.04333 0.04427 0.04767 0.04803 0.04877 0.04886 0.04913 0.05044 0.05369 0.05472 0.05502 0.05552 0.05558 0.05611 0.05633 0.05799 0.06383 0.06932 0.07051 0.08000 0.08257 0.08262 0.08341 0.08362 0.08545 0.09561 0.09714 0.10587 0.12147 0.12180 0.12191 0.12219 0.12821 0.13094 0.13657 0.15966 0.15979 0.15998 0.15999 0.16000 0.16000 0.16002 0.16005 0.16006 0.16037 0.16070 0.19612 0.21348 0.21672 0.21896 0.21953 0.21989 0.22007 0.22094 0.22557 0.22991 0.23505 0.23882 0.24789 0.24890 0.25374 0.25394 0.26113 0.26708 0.28622 0.29335 0.29365 0.29515 0.29933 0.30037 0.30297 0.30453 0.31093 0.31578 0.33286 0.33877 0.33966 0.33983 0.33991 0.34005 0.34054 0.34093 0.34114 0.34117 0.34124 0.34154 0.34207 0.34245 0.34269 0.34275 0.34277 0.34284 0.34301 0.34316 0.34385 0.34512 0.34642 0.34745 0.35174 0.35232 0.35273 0.35286 0.35331 0.35538 0.36562 0.37196 0.37692 0.40515 0.41948 0.42243 0.42513 0.44233 0.46308 0.46444 0.46550 0.47664 0.52205 0.83859 0.91292 0.92754 RFO step: Lambda=-1.44717664D-07. 1 2 3 0.00199170 0.00000152 0.00000000 0.00000049 0.00000011 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 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 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-0.00018 0.00016 0.00032 0.00022 0.00016 0.00013 0.00007 -0.00001 0.00002 -0.00017 -0.00014 -0.00007 -0.00011 -0.00001 -0.00005 -0.00003 0.00001 -0.00007 -0.00003 2.41151 2.36436 2.40026 2.80831 2.70193 2.68998 2.60966 2.80632 2.80638 2.94919 2.93436 2.07551 2.91799 2.08288 2.08746 2.89445 2.08888 2.08053 2.92433 2.08895 2.09229 2.92052 2.08550 2.09261 2.92076 2.09194 2.09522 2.92097 2.09187 2.09731 2.81853 2.91780 2.09750 2.09698 2.91733 2.09684 2.09505 2.68087 2.68077 2.09035 2.08884 2.08908 2.09022 2.09071 2.08871 2.66352 2.06927 2.66392 2.06785 2.67493 2.06997 2.67405 2.06954 2.07114 1.95903 2.06464 2.25733 2.17951 2.05986 2.04227 1.80770 1.89678 1.89353 1.93262 1.96873 1.95686 1.81020 1.95115 1.90976 1.97434 1.92706 1.89029 1.82563 1.94416 1.99877 1.87526 1.92168 1.89403 2.13763 2.08280 2.06170 2.20486 2.21101 1.86704 1.97899 1.92286 1.87013 1.92430 1.91372 1.84852 1.96774 1.88016 1.88590 1.91124 1.92481 1.89200 1.95696 1.91171 1.90245 1.91958 1.91208 1.85836 1.95673 1.89553 1.91720 1.91416 1.90958 1.86852 2.07063 2.12312 2.08823 1.96021 1.91496 1.90850 1.91243 1.90843 1.85640 1.96527 1.91018 1.90528 1.91102 1.91207 1.85687 2.06240 2.12225 2.09304 1.93682 1.94530 1.93401 1.88235 1.87778 1.88505 1.93625 1.93833 1.94452 1.87926 1.88132 1.88149 2.09610 2.07542 2.11166 2.09057 2.09363 2.09872 2.09274 2.09416 2.09626 2.09843 2.08910 2.09566 2.09499 2.09431 2.09387 -0.27952 1.77605 -2.37518 2.79769 -1.42993 0.70203 3.07594 -0.04206 0.00766 -3.11034 -0.34602 2.74374 2.71850 -0.47493 3.10351 -0.08776 0.02342 3.11533 -1.50392 0.66211 2.66529 1.57673 -2.54042 -0.53724 -1.63883 0.47190 2.51259 1.55939 -2.61307 -0.57238 0.47899 2.61182 -1.57739 -1.55145 0.58138 2.67535 2.52263 -1.62773 0.46624 -0.65098 2.53869 1.32353 -1.76999 -2.74398 0.44569 -0.50866 1.51190 -2.61375 -2.62600 -0.60545 1.55209 1.53568 -2.72695 -0.56942 -2.76711 0.35078 1.44810 -1.71719 -0.61150 2.50640 -3.10245 1.04461 -0.98230 1.01549 -1.12064 3.13564 -1.01318 3.13387 1.10697 -3.10880 1.05650 -0.98171 1.08148 -1.03640 -3.07462 -0.99910 -3.11699 1.12798 3.14097 1.00946 -1.02035 -1.01056 3.14112 1.11130 1.02636 -1.10515 -3.13496 -3.14082 1.01263 -1.01322 -1.03368 3.11977 1.09392 1.01094 -1.11880 3.13854 -0.60297 2.42600 2.59206 -0.66215 -1.05298 3.13190 1.03208 1.07996 -1.01834 -3.11816 3.10831 1.01000 -1.08982 1.04031 -1.04907 3.13640 -3.11362 1.08019 -1.01753 -1.08344 3.11036 1.01265 3.06269 -0.07489 0.03177 -3.10581 -3.03825 0.07864 -0.01122 3.10567 -0.02672 3.12230 3.11077 -0.02340 -0.01425 3.13065 -3.13106 0.01383 0.00124 -3.13420 3.13540 -0.00005 0.01933 -3.12841 -3.12558 0.00987 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000100 0.000014 0.009293 0.001992 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.095556e-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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 11 11 11 12 12 12 13 13 13 14 14 14 15 16 16 16 17 17 17 18 18 19 19 19 20 20 20 21 21 22 22 23 23 24 24 25 9 10 15 6 10 15 9 11 12 7 9 26 8 27 28 10 29 30 13 31 32 14 33 34 16 35 36 17 37 38 18 19 39 40 20 41 42 21 22 43 44 45 46 47 48 23 49 24 50 25 51 25 52 53 1.2761 1.2512 1.2702 1.4861 1.4297 1.4235 1.3809 1.485 1.4851 1.5606 1.5528 1.0983 1.5441 1.1022 1.1046 1.5317 1.1054 1.1009 1.5475 1.1054 1.1072 1.5455 1.1036 1.1074 1.5456 1.107 1.1087 1.5457 1.107 1.1098 1.4914 1.544 1.11 1.1097 1.5438 1.1096 1.1086 1.4187 1.4186 1.1062 1.1054 1.1055 1.1061 1.1063 1.1053 1.4095 1.095 1.4097 1.0943 1.4155 1.0954 1.415 1.0952 1.096 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 6 10 9 9 11 4 4 4 7 7 9 6 6 6 8 8 27 7 7 7 10 10 29 1 1 5 2 2 4 5 5 5 13 13 31 5 5 5 14 14 33 11 11 11 16 16 35 12 12 12 17 17 37 3 3 4 13 13 13 19 19 39 14 14 14 20 20 41 15 15 21 16 16 16 43 43 44 17 17 17 46 46 47 18 18 23 18 18 24 21 21 25 22 22 25 23 23 24 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 10 15 15 11 12 12 7 9 26 9 26 26 8 27 28 27 28 28 10 29 30 29 30 30 5 6 6 4 8 8 13 31 32 31 32 32 14 33 34 33 34 34 16 35 36 35 36 36 17 37 38 37 38 38 4 18 18 19 39 40 39 40 40 20 41 42 41 42 42 21 22 22 43 44 45 44 45 45 46 47 48 47 48 48 23 49 49 24 50 50 25 51 51 25 52 52 24 53 53 112.2429 118.2929 129.3391 124.8685 118.0323 117.0072 103.5789 108.6792 108.5017 110.721 112.7973 112.1164 103.7093 111.7917 109.4217 113.1213 110.4219 108.3039 104.5988 111.3805 114.5279 107.4446 110.1112 108.5188 122.4855 119.3337 118.1221 126.34 126.6756 106.9704 113.3831 110.1677 107.1549 110.2494 109.6529 105.9174 112.7428 107.7183 108.0602 109.5014 110.2851 108.4078 112.1246 109.5297 109.0003 109.9869 109.5555 106.4784 112.1055 108.6069 109.854 109.6736 109.412 107.056 118.633 121.6441 119.6549 112.3131 109.7207 109.3491 109.5725 109.3438 106.3633 112.6039 109.4429 109.1617 109.4938 109.5561 106.3899 118.1631 121.5993 119.9199 110.9733 111.4568 110.8109 107.8504 107.5886 108.0043 110.9386 111.0588 111.4127 107.6735 107.7903 107.8022 120.0988 118.9114 120.9894 119.7832 119.9566 120.2447 119.9047 119.9868 120.1071 120.2296 119.697 120.0731 120.0342 119.9947 119.9702 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 10 10 10 15 15 15 6 6 15 15 6 6 10 10 11 11 12 12 9 9 9 12 12 12 9 9 9 11 11 11 4 4 4 9 9 9 26 26 26 4 4 7 7 26 26 6 6 6 27 27 27 28 28 28 7 7 29 29 30 30 5 5 5 31 31 31 32 32 32 5 5 5 33 33 33 34 34 34 11 11 11 35 35 35 36 36 36 12 12 12 37 37 37 38 38 38 3 3 4 4 13 13 13 39 39 39 40 40 40 14 14 14 41 41 41 42 42 42 15 15 22 22 15 15 21 21 18 18 49 49 18 18 50 50 21 21 51 51 22 22 52 4 4 4 4 4 4 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 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 6 6 6 6 6 6 10 10 10 10 15 15 15 15 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 7 9 26 7 9 26 2 8 2 8 3 18 3 18 1 6 1 6 13 31 32 13 31 32 14 33 34 14 33 34 8 27 28 8 27 28 8 27 28 1 5 1 5 1 5 10 29 30 10 29 30 10 29 30 2 4 2 4 2 4 16 35 36 16 35 36 16 35 36 17 37 38 17 37 38 17 37 38 19 39 40 19 39 40 19 39 40 20 41 42 20 41 42 20 41 42 21 22 21 22 43 44 45 43 44 45 43 44 45 46 47 48 46 47 48 46 47 48 23 49 23 49 24 50 24 50 25 51 25 51 25 52 25 52 24 53 24 53 23 53 23 -15.9748 101.793 -136.0519 160.3387 -81.8935 40.2616 176.24 -2.4676 0.438 -178.2696 -19.8978 157.1534 155.689 -27.2597 177.7772 -5.0291 1.3782 178.5719 -86.0865 38.0051 152.7858 90.346 -145.5624 -30.7817 -93.9743 26.9514 143.879 89.3415 -149.7328 -32.8052 27.4366 149.6336 -90.393 -88.8995 33.2975 153.2709 144.5427 -93.2602 26.7132 -37.2185 145.4967 75.9146 -101.3701 -157.1507 25.5646 -29.1683 86.5948 -149.7928 -150.4773 -34.7142 88.8982 87.9644 -156.2726 -32.6602 -158.553 20.149 82.975 -98.323 -35.0339 143.6681 -177.7586 59.8497 -56.2828 58.1943 -64.1974 179.6701 -58.0466 179.5617 63.4292 -178.1157 60.5414 -56.2412 61.9814 -59.3614 -176.1441 -57.2307 -178.5736 64.6438 179.9583 57.832 -58.468 -57.9102 179.9636 63.6635 58.8017 -63.3246 -179.6247 -179.9462 58.0282 -58.0406 -59.2186 178.7558 62.687 57.927 -64.0986 179.8326 -34.4865 139.0328 148.5537 -37.927 -60.3346 179.4407 59.1311 61.8757 -58.349 -178.6585 178.0887 57.864 -62.4455 59.5978 -60.1149 179.6933 -178.4054 61.8819 -58.3099 -62.0842 178.2031 58.0113 175.4671 -4.3081 1.8353 -177.9399 -174.0594 4.5162 -0.6519 177.9237 -1.5438 178.8853 178.2266 -1.3443 -0.8156 179.3717 -179.387 0.8003 0.0753 -179.5702 179.6457 0.0001 1.1094 -179.245 -179.0787 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 316.2255999999998 AuxInfo=1/0/N:19,20,16,17,13,14,25,23,24,21,22,7,8,11,12,18,6,10,15,9,5,4,2,3,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)(14,15)/CRV:7.3,8.3,9.3,10.3,11.3,16.3,18.3,19.3,20.3,23.1,24.1,25.1/rA:53O1O1O1NNCCCC3C3CCCCC3CCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s1s5s6;s2s4s8;s5;s5;s11;s12;s3s4;s13;s14;s15;s16;s17;s18;s18;s21;s22;s23s24;s6;s7;s7;s8;s8;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s19;s19;s19;s20;s20;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3007198 0.1185176 0.1015935 -10.01368 -10.01272 -9.99754 -9.95473 -9.93917 -9.92899 -9.92070 -9.90994 -9.90603 -9.89832 -9.89586 -9.89556 -9.89523 -9.89457 -9.89421 -9.89288 -9.89255 -9.89245 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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 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AuxInfo=1/0/N:19,20,16,17,13,14,25,23,24,21,22,7,8,11,12,18,6,10,15,9,5,4,2,3,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)(14,15)/CRV:7.3,8.3,9.3,10.3,11.3,16.3,18.3,19.3,20.3,23.1,24.1,25.1/rA:53O1O1O1NNCCCC3C3CCCCC3CCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s1s5s6;s2s4s8;s5;s5;s11;s12;s3s4;s13;s14;s15;s16;s17;s18;s18;s21;s22;s23s24;s6;s7;s7;s8;s8;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s19;s19;s19;s20;s20;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2614853 0.1227849 0.1055259 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= 286 289 289 289 289 MxSgAt= 53 MxSgA2= 53. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F 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= 21321 NPrTT= 107562 LenC2= 17870 LenP2D= 53889. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 9.69D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 290 290 290 290 290 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1112.01262850971 -1111.79963345534 0.212995054373 -1112.45430206134 -0.654668606003 -1112.57068250027 -0.116380438930 -1112.63342219570 -0.062739695431 -1112.65686190680 -0.023439711099 -1112.65819529141 -0.001333384611 -1112.65833296862 -0.000137677213 -1112.65835734654 -0.000024377920 -1112.65838793712 -0.000030590581 -1112.65839349639 -0.000005559269 -1112.65838977987 0.000003716526 -1112.65839637354 -0.000006593676 -1112.65839655003 -0.000000176487 -1112.65839655297 -0.000000002936 -1112.65839655316 -0.000000000198 -1112.65839655330 -0.000000000133 -1112.65839655330 0.000000000000 -1112.65839655 18 1.108710141381e+03 -7.098571314822e+03 2.624365200046e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303236 IEndB= 303236 NGot= 939524096 MDV= 939331443 LenX= 939331443 LenY= 939237366 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. 1.91549810e+00 -7.20026388e-01 -1.08912614e+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 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009401331 0.045294532 0.027179022 -0.038380081 0.010918310 0.007790385 0.041385502 -0.038295215 0.013008222 -0.011165092 -0.008774605 -0.001722525 -0.012281960 0.002705609 -0.009541490 -0.001121919 -0.024344263 -0.001031634 0.007020728 0.002938646 -0.019661122 0.005763589 -0.002955395 -0.006954463 0.038741031 -0.034152866 0.002666235 0.016600168 0.003152384 -0.001166261 0.000747909 -0.003446225 -0.003268649 -0.008374338 0.011538103 0.007308792 0.001953115 -0.005192077 -0.000457493 0.002985346 0.000956840 0.000453550 -0.022785902 0.031836028 -0.011736267 -0.000788545 0.003460882 0.002485139 -0.002529864 -0.001568839 -0.003267712 -0.006875297 0.010650791 -0.008350846 0.000195100 -0.005576737 -0.001314685 0.003970352 0.003319355 0.002245602 -0.002814226 -0.007836076 -0.007695990 0.006047435 0.006385681 0.009376647 -0.007120119 -0.005550957 -0.004659101 -0.000668002 0.005064984 0.007775919 -0.011982300 0.003277031 0.002899539 0.003995349 -0.006536494 0.001667654 0.006080384 -0.001031801 0.000838933 0.000075328 -0.004289762 -0.003482125 -0.000006742 0.006020717 0.001989183 -0.004275156 0.005499465 -0.002753643 -0.002319178 -0.000816303 -0.007025336 0.006766809 0.000143598 -0.000128794 -0.003554297 0.002905206 0.004645144 0.003671608 -0.005834950 0.001485747 -0.007965392 0.001526614 0.000900014 0.002634811 0.000755756 0.006773369 -0.004564370 0.004185128 -0.001500908 0.004799965 -0.003662953 -0.006038786 0.008281541 0.001013657 -0.002599425 -0.002058742 0.000119165 -0.008203075 0.002984073 -0.006487286 0.004678714 -0.004167412 0.002250383 0.006231168 0.002109977 -0.000424586 0.006749659 0.001446536 -0.007538149 -0.001566038 -0.006571821 -0.001023504 0.001802757 -0.002499406 0.005687769 -0.003477818 0.004088006 -0.002439320 -0.005640097 0.005878611 0.004131007 0.003034816 0.002176556 -0.003694648 -0.004890474 0.005668073 0.002484120 0.001321898 -0.004781823 -0.002882388 -0.003372193 -0.000629183 0.004269207 0.004790205 -0.006385402 0.001864432 0.001408638 0.045294532 0.010300510 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1112.68661983182 -1112.68666069399 -0.000040862169 -1112.68677677519 -0.000116081204 -1112.68677456134 0.000002213857 -1112.68677989927 -0.000005337931 -1112.68678290400 -0.000003004734 -1112.68678363370 -0.000000729694 -1112.68678364565 -0.000000011958 -1112.68678364604 -0.000000000382 -1112.68678364629 -0.000000000253 -1112.68678364633 -0.000000000041 -1112.68678365 11 1.107088954870e+03 -7.048725325112e+03 2.600596664416e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 303236 IEndB= 303236 NGot= 939524096 MDV= 939331443 LenX= 939331443 LenY= 939237366 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 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 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 -18.754535 -18.750649 -18.732935 -14.051054 -14.038468 -10.017185 -10.013773 -9.999479 -9.960275 -9.945132 -9.931927 -9.923822 -9.919076 -9.913826 -9.910027 -9.908269 -9.908037 -9.906564 -9.905140 -9.898731 -9.897791 -9.897662 -9.895043 -9.885765 -9.882943 -0.974199 -0.955100 -0.946879 -0.870624 -0.858518 -0.779187 -0.740626 -0.729273 -0.718157 -0.690498 -0.681342 -0.675427 -0.666651 -0.647515 -0.606144 -0.590468 -0.586023 -0.563543 -0.554908 -0.543497 -0.528805 -0.524811 -0.501281 -0.484996 -0.475371 -0.456784 -0.440635 -0.430421 -0.429555 -0.418665 -0.413124 -0.408873 -0.407159 -0.403264 -0.394011 -0.389280 -0.381660 -0.374631 -0.373062 -0.370866 -0.365175 -0.359085 -0.354682 -0.352562 -0.349745 -0.347409 -0.341034 -0.338663 -0.323639 -0.317325 -0.315282 -0.313220 -0.310431 -0.306892 -0.304105 -0.299108 -0.298625 -0.296586 -0.292736 -0.286184 -0.283746 -0.238226 -0.237399 -0.227467 -0.216706 -0.207944 -0.205916 -0.203630 -0.089600 -0.038659 -0.034230 -0.030055 0.005712 0.058396 0.067960 0.071714 0.078154 0.081026 0.087162 0.092690 0.098549 0.102593 0.104093 0.104991 0.115616 0.124880 0.126581 0.133426 0.134356 0.138323 0.139751 0.143188 0.145222 0.146676 0.154230 0.157206 0.159756 0.162030 0.163570 0.165988 0.168023 0.174131 0.177696 0.179311 0.181458 0.186574 0.189783 0.194471 0.199184 0.201775 0.208098 0.210278 0.215418 0.219034 0.223025 0.230895 0.231807 0.234006 0.244874 0.247578 0.255212 0.258474 0.262567 0.266453 0.270411 0.272018 0.274866 0.277445 0.284572 0.291183 0.295012 0.302426 0.302992 0.306059 0.311847 0.319489 0.326920 0.333992 0.335576 0.337561 0.347054 0.350680 0.356729 0.358993 0.361997 0.366171 0.367947 0.377303 0.377422 0.387146 0.391129 0.396154 0.397336 0.403669 0.409873 0.414699 0.423848 0.428435 0.432828 0.435449 0.441992 0.442584 0.446168 0.453937 0.465563 0.470963 0.481237 0.482953 0.490359 0.496725 0.498645 0.508720 0.513324 0.519749 0.535837 0.542712 0.551721 0.566504 0.577613 0.593316 0.601979 0.613414 0.626669 0.633271 0.639053 0.656519 0.669843 0.679191 0.700982 0.709409 0.728820 0.735840 0.766261 0.772507 0.812330 0.814654 0.838759 0.843825 0.860941 0.865152 0.869425 0.887327 0.892701 0.900950 0.910184 0.915525 0.921854 0.929039 0.945644 0.956092 0.963475 0.978517 0.982459 0.982769 0.989118 0.999752 1.003357 1.013330 1.024899 1.035722 1.041381 1.050171 1.062279 1.071317 1.078366 1.084914 1.088217 1.109205 1.111914 1.120452 1.125370 1.142654 1.149339 1.156742 1.162880 1.175307 1.184056 1.189488 1.196133 1.203288 1.223204 1.240028 1.256773 1.296011 1.305650 1.352363 1.361106 1.394652 1.471965 1.499015 1.523306 1.526218 1.569277 1.697747 1.720339 1.797158 22.297859 22.409990 22.455858 22.491624 22.496757 22.505753 22.557730 22.572452 22.579328 22.589318 22.599157 22.620549 22.639775 22.646195 22.650362 22.662590 22.670993 22.683584 22.692341 22.777293 31.515845 31.540297 41.550360 41.558502 41.596352 29.116934 29.116613 29.117412 22.043993 22.045935 15.956428 15.957612 15.956615 15.956810 15.958090 15.957904 15.957053 15.953529 15.955417 15.956176 15.954433 15.954391 15.955858 15.955635 15.959057 15.958462 15.958343 15.957123 15.957695 15.957663 2.348818 2.640154 2.412517 2.145443 2.101385 1.516698 1.562228 1.367532 1.408281 1.609469 1.590454 1.619794 1.497234 1.560209 1.714488 1.546413 1.440414 1.468496 1.533737 1.503881 1.230173 1.309641 1.430057 1.242399 1.174000 1.463085 1.381453 1.109032 1.323371 0.949522 1.427397 1.419705 1.230425 1.398611 1.344072 1.352384 1.044380 1.210827 1.204071 1.889006 1.175160 1.396741 1.625430 1.811442 1.677936 1.240243 1.422107 1.459704 1.314844 1.245627 1.122543 1.449455 1.223160 1.483988 1.379080 1.438382 1.381982 1.287617 1.278514 1.056367 1.079976 1.725307 2.081754 1.327767 2.000374 2.104567 2.136187 2.321785 1.899845 1.907472 1.492222 2.030842 2.029216 1.177210 1.373399 1.103287 1.498638 1.046739 1.222152 1.264608 1.389670 1.322956 1.278162 1.403830 1.351051 1.397455 1.337237 1.164585 1.086298 1.244662 1.331150 1.164297 1.356237 1.444968 1.152416 1.290017 1.433328 1.263890 1.549926 1.388950 1.391707 0.960168 1.116494 1.257166 1.556747 1.292585 1.214251 1.301336 1.410275 1.350643 1.325834 1.608134 1.452944 1.022159 1.460840 1.429235 1.567974 1.318196 1.684501 1.767336 1.511742 1.518943 1.332183 1.628604 1.341002 1.263213 1.301894 1.496665 1.665030 1.628352 1.677266 1.635700 1.694798 1.540481 1.273764 1.569702 1.652197 1.389926 1.489446 1.658161 1.647777 1.739309 1.857043 1.873661 1.821291 1.763297 1.601045 2.003930 1.880047 2.059528 1.831913 2.130309 1.817856 2.132147 1.979174 2.117695 2.182232 2.013608 2.381886 1.964181 2.420298 2.068857 2.254966 2.273876 2.395013 2.285441 2.277117 1.958015 2.162827 2.086060 2.342089 2.292847 2.155776 2.473385 2.167990 2.099758 2.021628 2.316077 2.151225 2.054391 1.937423 2.030618 3.140911 2.261698 1.952799 2.116783 2.117822 2.146834 2.558630 2.262051 2.591395 2.636864 2.514295 2.409281 2.511784 2.403646 2.778695 2.643006 2.833436 2.820549 2.934929 2.702743 2.860162 2.824802 2.898415 2.863897 2.824865 2.869660 2.933526 2.993385 2.964107 2.945057 2.885020 2.982226 2.940147 2.766863 2.972618 2.883535 2.751335 2.574178 2.877507 2.823820 2.849457 2.760838 2.586530 2.635937 2.749560 2.821838 2.724168 2.678625 2.742341 2.695273 2.699615 2.801578 2.823684 2.704729 2.725410 2.720311 2.616946 2.715881 2.672506 2.860507 2.669102 2.932016 2.695315 2.939434 2.812652 3.019027 3.037676 2.960954 3.823246 3.160943 3.687890 5.134994 5.170622 5.269143 57.409264 57.407602 57.405824 57.408906 57.409914 57.415122 57.406036 57.401476 57.407386 57.402628 57.406208 57.397056 57.388205 57.383117 57.380474 57.384223 57.379013 57.384155 57.392171 57.381530 80.072536 80.073178 105.844226 105.843975 105.840211 1.107088954870D+03 PT13822.900S 2017-06-30T02:17:56.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 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 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 1.13243 0.85923 0.96678 0.85037 1.24017 1.05357 1.11629 0.39891 0.25753 0.36112 1.13248 0.85916 0.97744 0.83993 1.08942 1.12482 1.18073 0.23687 0.33813 0.38407 1.13248 0.85916 0.97454 0.85346 1.26147 1.04090 1.09059 0.37951 0.26771 0.34069 1.15923 0.83087 0.82737 0.71302 0.97933 1.04625 1.06355 0.11799 0.20428 0.26350 1.15917 0.83104 0.81806 0.70034 0.99982 1.02668 1.06356 0.09737 0.16313 0.23852 1.17419 0.81394 0.73241 0.60783 0.78729 0.97228 0.90600 -0.01467 0.17318 0.04347 1.17420 0.81416 0.72289 0.63321 0.93085 0.89263 0.87625 0.22023 0.11260 0.10700 1.17417 0.81416 0.72717 0.63465 0.87908 0.91465 0.92498 0.10596 0.14284 0.23029 1.17444 0.81399 0.78829 0.20812 0.85087 0.84222 0.83178 0.06814 0.07603 0.12564 1.17456 0.81403 0.79737 0.21322 0.88190 0.79202 0.81214 0.06466 0.13095 0.12215 1.17426 0.81412 0.73296 0.65632 0.93630 0.81853 0.90653 0.19710 0.04396 0.17009 1.17426 0.81418 0.73405 0.63645 0.87399 0.92354 0.86531 0.11220 0.14481 0.13364 1.17424 0.81419 0.72605 0.60166 0.93361 0.85556 0.89628 0.20008 0.01678 0.13835 1.17427 0.81420 0.72823 0.59058 0.89158 0.89822 0.88802 0.09297 0.12573 0.14188 1.17444 0.81384 0.79480 0.26379 0.92316 0.81335 0.78855 0.11063 0.11348 0.14485 1.17425 0.81428 0.72539 0.58939 0.91475 0.86470 0.89785 0.17345 0.04348 0.15262 1.17425 0.81428 0.72529 0.59326 0.88612 0.90156 0.89014 0.10047 0.13133 0.13988 1.17425 0.81384 0.75844 0.39142 0.90755 0.86179 0.87978 -0.14948 0.01427 -0.00528 1.17421 0.81434 0.72640 0.67383 0.92596 0.88991 0.90879 0.22835 0.16062 0.19593 1.17422 0.81434 0.72655 0.67207 0.90466 0.90569 0.91324 0.19055 0.19113 0.20710 1.17434 0.81399 0.75319 0.53092 0.92145 0.84818 0.86496 0.01847 0.22888 0.22723 1.17435 0.81398 0.75426 0.53798 0.94455 0.83101 0.85679 0.13437 0.16484 0.15703 1.17438 0.81412 0.75632 0.50160 0.93433 0.83516 0.85644 0.08704 0.14484 0.12214 1.17438 0.81411 0.75661 0.50365 0.92191 0.83921 0.86407 -0.03777 0.20258 0.18672 1.17438 0.81414 0.75667 0.51326 0.94334 0.83030 0.85054 0.12668 0.12891 0.09643 0.52049 0.18376 0.51608 0.23754 0.51735 0.23716 0.50916 0.21032 0.51332 0.22712 0.52398 0.24212 0.51914 0.25488 0.51363 0.23200 0.51948 0.26777 0.51547 0.23444 0.51737 0.28496 0.51648 0.25177 0.51902 0.29711 0.51958 0.28507 0.51948 0.28252 0.51940 0.28492 0.51830 0.26994 0.51518 0.27077 0.51586 0.26619 0.51433 0.26062 0.51507 0.26737 0.51563 0.27405 0.51574 0.26279 0.52068 0.24279 0.51847 0.22857 0.52077 0.24935 0.52046 0.24747 0.52069 0.24811 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 O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.236402 -0.163049 -0.200522 -0.205404 -0.097686 -0.195921 -0.484023 -0.547951 0.220474 0.197003 -0.450185 -0.412421 -0.356785 -0.345672 0.059102 -0.350156 -0.356590 0.353416 -0.698353 -0.699542 -0.381624 -0.369159 -0.226374 -0.225477 -0.234643 0.295744 0.246385 0.245485 0.280521 0.259555 0.233902 0.225981 0.254374 0.212754 0.250098 0.197673 0.231750 0.183869 0.195349 0.198009 0.195675 0.211768 0.214054 0.217947 0.225043 0.217565 0.210323 0.221476 0.236531 0.252961 0.229877 0.232071 0.231202 0.00000 -10.01719 -10.01377 -9.99948 -9.96028 -9.94513 -9.93193 -9.92382 -9.91908 -9.91383 -9.91003 -9.90827 -9.90804 -9.90656 -9.90514 -9.89873 -9.89779 -9.89766 -9.89504 -9.88577 -9.88294 -0.97420 -0.95510 -0.94688 -0.87062 -0.85852 -0.77919 -0.74063 -0.72927 -0.71816 -0.69050 -0.68134 -0.67543 -0.66665 -0.64752 -0.60614 -0.59047 -0.58602 -0.56354 -0.55491 -0.54350 -0.52880 -0.52481 -0.50128 -0.48500 -0.47537 -0.45678 -0.44063 -0.43042 -0.42956 -0.41866 -0.41312 -0.40887 -0.40716 -0.40326 -0.39401 -0.38928 -0.38166 -0.37463 -0.37306 -0.37087 -0.36518 -0.35909 -0.35468 -0.35256 -0.34974 -0.34741 -0.34103 -0.33866 -0.32364 -0.31732 -0.31528 -0.31322 -0.31043 -0.30689 -0.30410 -0.29911 -0.29863 -0.29659 -0.29274 -0.28618 -0.28375 -0.23823 -0.23740 -0.22747 -0.21671 -0.20794 -0.20592 -0.20363 -0.08960 -0.03866 -0.03423 -0.03005 0.00571 0.05840 0.06796 0.07171 0.07815 0.08103 0.08716 0.09269 0.09855 0.10259 0.10409 0.10499 0.11562 0.12488 0.12658 0.13343 0.13436 0.13832 0.13975 0.14319 0.14522 0.14668 0.15423 0.15721 0.15976 0.16203 0.16357 0.16599 0.16802 0.17413 0.17770 0.17931 0.18146 0.18657 0.18978 0.19447 0.19918 0.20177 0.20810 0.21028 0.21542 0.21903 0.22302 0.23090 0.23181 0.23401 0.24487 0.24758 0.25521 0.25847 0.26257 0.26645 0.27041 0.27202 0.27487 0.27745 0.28457 0.29118 0.29501 0.30243 0.30299 0.30606 0.31185 0.31949 0.32692 0.33399 0.33558 0.33756 0.34705 0.35068 0.35673 0.35899 0.36200 0.36617 0.36795 0.37730 0.37742 0.38715 0.39113 0.39615 0.39734 0.40367 0.40987 0.41470 0.42385 0.42844 0.43283 0.43545 0.44199 0.44258 0.44617 0.45394 0.46556 0.47096 0.48124 0.48295 0.49036 0.49673 0.49865 0.50872 0.51332 0.51975 0.53584 0.54271 0.55172 0.56650 0.57761 0.59332 0.60198 0.61341 0.62667 0.63327 0.63905 0.65652 0.66984 0.67919 0.70098 0.70941 0.72882 0.73584 0.76626 0.77251 0.81233 0.81465 0.83876 0.84383 0.86094 0.86515 0.86942 0.88733 0.89270 0.90095 0.91018 0.91552 0.92185 0.92904 0.94564 0.95609 0.96347 0.97852 0.98246 0.98277 0.98912 0.99975 1.00336 1.01333 1.02490 1.03572 1.04138 1.05017 1.06228 1.07132 1.07837 1.08491 1.08822 1.10921 1.11191 1.12045 1.12537 1.14265 1.14934 1.15674 1.16288 1.17531 1.18406 1.18949 1.19613 1.20329 1.22320 1.24003 1.25677 1.29601 1.30565 1.35236 1.36111 1.39465 1.47197 1.49902 1.52331 1.52622 1.56928 1.69775 1.72034 1.79716 22.29786 22.40999 22.45586 22.49162 22.49676 22.50575 22.55773 22.57245 22.57933 22.58932 22.59916 22.62055 22.63977 22.64620 22.65036 22.66259 22.67099 22.68358 22.69234 22.77729 31.51584 31.54030 41.55036 41.55850 41.59635 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 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 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 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 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 1.13250 0.85919 0.96855 0.86617 1.21446 1.02981 1.13567 0.41875 0.27385 0.38438 1.13253 0.85914 0.97797 0.85420 1.06278 1.16581 1.14781 0.22356 0.38179 0.38555 1.13252 0.85917 0.97144 0.87720 1.18966 1.04501 1.13861 0.39137 0.25227 0.39967 1.15927 0.83087 0.82336 0.74798 0.95743 1.03814 1.07211 0.11922 0.19342 0.30690 1.15922 0.83102 0.82056 0.71172 1.01425 1.01066 1.04524 0.12812 0.15942 0.22591 1.17432 0.81398 0.72910 0.64162 0.75792 0.96583 0.88201 -0.00135 0.15036 0.06073 1.17427 0.81420 0.72229 0.65625 0.91663 0.87509 0.87359 0.18863 0.11272 0.13284 1.17423 0.81419 0.72538 0.65416 0.85783 0.90741 0.92699 0.08913 0.14820 0.23761 1.17453 0.81402 0.78675 0.26516 0.82953 0.82610 0.82944 0.07215 0.06947 0.11646 1.17463 0.81406 0.79752 0.24669 0.88888 0.78491 0.78178 0.05569 0.14476 0.13357 1.17433 0.81416 0.73217 0.66547 0.92104 0.79676 0.91231 0.18914 0.04657 0.17679 1.17432 0.81418 0.73310 0.65075 0.88842 0.91639 0.82911 0.11663 0.14947 0.11811 1.17429 0.81420 0.72406 0.62352 0.92642 0.84259 0.89402 0.18522 0.02090 0.14831 1.17431 0.81423 0.72695 0.60522 0.87912 0.89401 0.88158 0.09106 0.13313 0.14061 1.17456 0.81390 0.79400 0.27898 0.87559 0.82438 0.77652 0.09527 0.07825 0.13646 1.17430 0.81431 0.72397 0.60725 0.90022 0.85371 0.89697 0.15768 0.04425 0.16077 1.17430 0.81431 0.72381 0.60989 0.88032 0.89341 0.87826 0.09871 0.12903 0.13868 1.17433 0.81393 0.75529 0.43751 0.87046 0.92336 0.82173 -0.04245 -0.21522 0.14588 1.17426 0.81437 0.72472 0.68810 0.91526 0.88096 0.90521 0.22175 0.16322 0.20665 1.17426 0.81436 0.72482 0.68657 0.89074 0.89774 0.91166 0.18289 0.19514 0.21763 1.17440 0.81402 0.75531 0.55876 0.88014 0.93099 0.79388 0.06813 0.18853 0.19749 1.17441 0.81396 0.75844 0.55677 0.89682 0.90850 0.79532 0.15621 0.11333 0.13591 1.17440 0.81416 0.75443 0.52746 0.89195 0.91357 0.80312 0.12657 0.05558 0.16915 1.17440 0.81413 0.75533 0.52440 0.87356 0.92366 0.81125 0.03053 0.14529 0.18831 1.17445 0.81415 0.75892 0.53029 0.89199 0.90230 0.79885 0.14742 -0.00561 0.21012 0.51471 0.19889 0.51271 0.24841 0.51366 0.24513 0.50391 0.22110 0.50957 0.23381 0.51751 0.26165 0.51458 0.26890 0.50827 0.23599 0.51503 0.27936 0.50883 0.23065 0.51256 0.29547 0.51226 0.26310 0.51355 0.30504 0.51406 0.29740 0.51391 0.29345 0.51397 0.29507 0.51329 0.28100 0.51078 0.27831 0.51130 0.27419 0.50983 0.26373 0.51060 0.27368 0.51100 0.28022 0.51113 0.26997 0.51286 0.23001 0.51341 0.21726 0.51580 0.25530 0.51554 0.25353 0.51578 0.25492 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 O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.283340 -0.191139 -0.256915 -0.248687 -0.106118 -0.174538 -0.466517 -0.535114 0.216395 0.177514 -0.428747 -0.390475 -0.353522 -0.340242 0.152098 -0.333422 -0.340721 0.315173 -0.694489 -0.695805 -0.361644 -0.309663 -0.230397 -0.240867 -0.222878 0.286394 0.238874 0.241206 0.274986 0.256625 0.220834 0.216526 0.255747 0.205610 0.260524 0.191972 0.224644 0.181411 0.188533 0.192638 0.190961 0.205710 0.210912 0.214514 0.226439 0.215719 0.208776 0.218902 0.257138 0.269332 0.228903 0.230927 0.229302 0.00000 1.82551494e+00 -5.04555173e-01 -2.66291441e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.6400 -1.2825 -0.6768 4.8613 -137.3875 -152.1174 -143.2521 1.5928 -11.0917 2.8646 6.8648 -7.8651 1.0003 1.5928 -11.0917 2.8646 -92.7518 22.2314 12.2615 -27.0837 -26.3085 89.6840 -16.9737 15.6104 14.7498 -16.8276 -9217.2287 -3773.3864 -1813.5955 17.2302 -377.6655 -111.0763 23.4703 -63.0614 0.3786 -2183.4453 -1892.1554 -923.0549 96.1843 -63.8908 -29.5995 0 -1112.6867836 4.816E-9 2.552E-5 5.1038113,-5.8474782,0.7436669,1.1841912,-8.2463831,2.1297766 C01 [X(C20H28N2O3)] 1.8255149 -0.5045552 -0.2662914 @ 0.000006639 0.000100970 0.000040091 -0.000019158 -0.000057571 -0.000006508 0.000022094 -0.000004501 0.000026608 0.000030046 -0.000020316 -0.000019657 0.000039139 -0.000045422 0.000067640 0.000078821 0.000000905 -0.000054770 -0.000025824 -0.000009841 -0.000025913 0.000045454 -0.000010752 -0.000014331 -0.000030224 -0.000076913 0.000020412 -0.000000497 0.000137884 0.000054136 -0.000013216 -0.000006560 -0.000016806 -0.000058123 0.000044496 -0.000049062 0.000021659 -0.000007536 0.000003771 0.000030585 0.000033402 0.000018687 -0.000030469 -0.000017546 -0.000075560 -0.000003262 -0.000014185 0.000008367 -0.000011721 -0.000017503 -0.000024751 -0.000022565 -0.000009949 0.000078913 -0.000001683 -0.000010895 -0.000004700 0.000005142 0.000007361 0.000009742 -0.000005934 0.000011169 -0.000020519 0.000004697 0.000032571 0.000000452 0.000010351 0.000011382 -0.000002361 0.000002680 -0.000031905 -0.000015224 -0.000013212 0.000002347 -0.000000133 -0.000021762 0.000008556 0.000010865 0.000000401 0.000001776 0.000014061 -0.000014227 0.000012212 0.000000388 -0.000023900 -0.000011401 -0.000006662 -0.000004569 0.000000396 -0.000008484 0.000009650 -0.000001678 -0.000007487 -0.000008640 0.000002859 -0.000005931 0.000002965 -0.000020156 0.000016303 0.000007710 -0.000013204 -0.000008055 0.000004035 -0.000004758 0.000009527 -0.000004812 -0.000005359 -0.000008842 -0.000002529 -0.000001434 0.000006060 -0.000001181 -0.000016067 0.000005700 -0.000004797 0.000007806 -0.000004736 0.000001438 0.000002126 -0.000005371 -0.000001074 0.000002927 0.000009052 0.000003157 0.000004228 0.000005365 -0.000000668 0.000002046 -0.000007025 -0.000003293 0.000003254 0.000000243 0.000000307 0.000003247 -0.000001835 -0.000000430 -0.000001279 0.000000735 -0.000002203 -0.000003065 0.000001847 0.000001351 -0.000007486 -0.000000283 -0.000005691 -0.000003005 -0.000008287 -0.000002218 -0.000007405 -0.000005626 0.000005467 -0.000002091 0.000003453 -0.000001240 0.000003191 0.000002174 0.000005331 0.000002676 -0.000005670 316.2255999999998 AuxInfo=1/0/N:19,20,16,17,13,14,25,23,24,21,22,7,8,11,12,18,6,10,15,9,5,4,2,3,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)(14,15)/CRV:7.3,8.3,9.3,10.3,11.3,16.3,18.3,19.3,20.3,23.1,24.1,25.1/rA:53O1O1O1NNCCCC3C3CCCCC3CCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s1s5s6;s2s4s8;s5;s5;s11;s12;s3s4;s13;s14;s15;s16;s17;s18;s18;s21;s22;s23s24;s6;s7;s7;s8;s8;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s19;s19;s19;s20;s20;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000093739 EM64L-G09RevD.01 30-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C20H28N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 316.2255999999998 0 1 AuxInfo=1/0/N:19,20,16,17,13,14,25,23,24,21,22,7,8,11,12,18,6,10,15,9,5,4,2,3,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)(14,15)/CRV:7.3,8.3,9.3,10.3,11.3,16.3,18.3,19.3,20.3,23.1,24.1,25.1/rA:53O1O1O1NNCCCC3C3CCCCC3CCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s1s5s6;s2s4s8;s5;s5;s11;s12;s3s4;s13;s14;s15;s16;s17;s18;s18;s21;s22;s23s24;s6;s7;s7;s8;s8;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s19;s19;s19;s20;s20;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31571.inp" -scrdir="/scratch/" chk=000093739-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 000093739 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 16 16 16 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000132 0.000034 0.062521 0.021645 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.883939e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2228.3529267881 306 712 306 93 93 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F C20H28N2O3 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 0 316.2255999999998 AuxInfo=1/0/N:19,20,16,17,13,14,25,23,24,21,22,7,8,11,12,18,6,10,15,9,5,4,2,3,1/E:(1,2)(3,4)(5,6)(8,9)(10,11)(14,15)/CRV:7.3,8.3,9.3,10.3,11.3,16.3,18.3,19.3,20.3,23.1,24.1,25.1/rA:53O1O1O1NNCCCC3C3CCCCC3CCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s6;s7;s1s5s6;s2s4s8;s5;s5;s11;s12;s3s4;s13;s14;s15;s16;s17;s18;s18;s21;s22;s23s24;s6;s7;s7;s8;s8;s11;s11;s12;s12;s13;s13;s14;s14;s16;s16;s17;s17;s19;s19;s19;s20;s20;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2614853 0.1227849 0.1055259 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= 21321 NPrTT= 107562 LenC2= 17870 LenP2D= 53889. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 9.69D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 290 290 290 290 290 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1112.06817049511 -1111.75554140046 0.312629094647 -1112.47017873136 -0.714637330902 -1112.60427168990 -0.134092958540 -1112.67561631488 -0.071344624974 -1112.68473789383 -0.009121578951 -1112.68650194442 -0.001764050587 -1112.68666298123 -0.000161036814 -1112.68669363778 -0.000030656551 -1112.68678199466 -0.000088356877 -1112.68678432417 -0.000002329514 -1112.68677573963 0.000008584542 -1112.68678894270 -0.000013203067 -1112.68678924904 -0.000000306341 -1112.68678925677 -0.000000007732 -1112.68678925737 -0.000000000600 -1112.68678925747 -0.000000000104 -1112.68678925746 0.000000000008 -1112.68678926 18 1.107088928081e+03 -7.048725262898e+03 2.600596618771e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 303748 IEndB= 303748 NGot= 939524096 MDV= 939330931 LenX= 939330931 LenY= 939236854 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523256 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= 710000000 NMat= 162 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 1.98D-14 1.00D-09 XBig12= 3.90D+02 8.00D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 1.98D-14 1.00D-09 XBig12= 1.78D+02 2.30D+00. 159 vectors produced by pass 2 Test12= 1.98D-14 1.00D-09 XBig12= 4.25D-01 7.77D-02. 159 vectors produced by pass 3 Test12= 1.98D-14 1.00D-09 XBig12= 1.19D-04 6.55D-04. 87 vectors produced by pass 4 Test12= 1.98D-14 1.00D-09 XBig12= 1.82D-08 1.24D-05. 4 vectors produced by pass 5 Test12= 1.98D-14 1.00D-09 XBig12= 1.64D-12 1.13D-07. 3 vectors produced by pass 6 Test12= 1.98D-14 1.00D-09 XBig12= 1.36D-15 3.35D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 730 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 238.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 281.578 6.162 239.998 27.051 0.202 194.820 447.548 49.711 463.726 56.138 14.306 325.378 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9152S 2017-06-30T02:56:24.000+02:00 -18.75454 -18.75065 -18.73292 -14.05105 -14.03847 -10.01719 -10.01378 -9.99947 -9.96027 -9.94513 -9.93193 -9.92382 -9.91908 -9.91383 -9.91003 -9.90827 -9.90804 -9.90657 -9.90514 -9.89873 -9.89779 -9.89766 -9.89504 -9.88576 -9.88294 -0.97420 -0.95510 -0.94687 -0.87062 -0.85852 -0.77919 -0.74063 -0.72927 -0.71816 -0.69050 -0.68134 -0.67543 -0.66665 -0.64751 -0.60615 -0.59047 -0.58602 -0.56354 -0.55491 -0.54350 -0.52880 -0.52481 -0.50128 -0.48500 -0.47537 -0.45678 -0.44064 -0.43042 -0.42956 -0.41866 -0.41313 -0.40887 -0.40716 -0.40327 -0.39401 -0.38928 -0.38166 -0.37463 -0.37306 -0.37087 -0.36518 -0.35909 -0.35468 -0.35256 -0.34975 -0.34741 -0.34103 -0.33866 -0.32364 -0.31733 -0.31528 -0.31322 -0.31043 -0.30689 -0.30410 -0.29911 -0.29862 -0.29659 -0.29273 -0.28618 -0.28374 -0.23823 -0.23740 -0.22747 -0.21671 -0.20794 -0.20591 -0.20362 -0.08960 -0.03866 -0.03423 -0.03006 0.00571 0.05840 0.06796 0.07172 0.07816 0.08103 0.08717 0.09270 0.09855 0.10260 0.10408 0.10499 0.11562 0.12488 0.12657 0.13342 0.13436 0.13833 0.13975 0.14318 0.14522 0.14667 0.15423 0.15721 0.15976 0.16203 0.16358 0.16599 0.16802 0.17413 0.17770 0.17931 0.18146 0.18657 0.18978 0.19447 0.19918 0.20178 0.20810 0.21028 0.21541 0.21903 0.22303 0.23090 0.23180 0.23401 0.24487 0.24758 0.25521 0.25848 0.26257 0.26645 0.27041 0.27201 0.27486 0.27744 0.28455 0.29117 0.29500 0.30242 0.30298 0.30605 0.31185 0.31949 0.32691 0.33399 0.33558 0.33757 0.34705 0.35068 0.35673 0.35899 0.36200 0.36616 0.36794 0.37731 0.37742 0.38715 0.39112 0.39615 0.39733 0.40367 0.40987 0.41471 0.42384 0.42843 0.43282 0.43545 0.44199 0.44257 0.44617 0.45393 0.46556 0.47096 0.48123 0.48294 0.49036 0.49672 0.49864 0.50873 0.51332 0.51975 0.53584 0.54272 0.55172 0.56651 0.57763 0.59332 0.60197 0.61342 0.62667 0.63326 0.63905 0.65653 0.66988 0.67919 0.70098 0.70941 0.72883 0.73584 0.76626 0.77251 0.81234 0.81465 0.83876 0.84384 0.86094 0.86516 0.86943 0.88734 0.89270 0.90094 0.91018 0.91553 0.92186 0.92905 0.94564 0.95609 0.96347 0.97850 0.98246 0.98274 0.98912 0.99975 1.00336 1.01334 1.02489 1.03572 1.04137 1.05018 1.06228 1.07132 1.07837 1.08491 1.08821 1.10920 1.11189 1.12043 1.12537 1.14265 1.14934 1.15674 1.16287 1.17531 1.18406 1.18949 1.19613 1.20329 1.22320 1.24003 1.25677 1.29601 1.30565 1.35237 1.36110 1.39466 1.47197 1.49902 1.52331 1.52623 1.56928 1.69774 1.72033 1.79717 22.29785 22.40999 22.45586 22.49163 22.49675 22.50576 22.55773 22.57245 22.57933 22.58931 22.59916 22.62055 22.63978 22.64620 22.65036 22.66259 22.67099 22.68358 22.69234 22.77729 31.51585 31.54030 41.55035 41.55850 41.59636 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 O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.283380 -0.191125 -0.256865 -0.248663 -0.106208 -0.174532 -0.466570 -0.535134 0.216547 0.177530 -0.428769 -0.390470 -0.353532 -0.340175 0.151955 -0.333428 -0.340703 0.315127 -0.694444 -0.695845 -0.361550 -0.309684 -0.230409 -0.240841 -0.222879 0.286429 0.238877 0.241202 0.274982 0.256634 0.220835 0.216527 0.255747 0.205606 0.260542 0.191967 0.224643 0.181390 0.188533 0.192634 0.190955 0.205700 0.210899 0.214505 0.226428 0.215724 0.208785 0.218908 0.257124 0.269354 0.228906 0.230909 0.229302 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 O N N C C C C C C C C C C C C C C C C C C C C -0.283380 -0.191125 -0.256865 -0.248663 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