Gaussian 09 GINC-KIMIK2110 CBGUSER 000032133 EM64L-G09RevD.01 1-May-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 359.7005999999997 0 1 AuxInfo=1/0/N:17,27,24,25,20,21,18,19,22,23,6,7,8,9,12,10,14,16,15,26,13,11,1,4,5,3,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,18.3,19.3,20.3,22.3,27.1/rA:54ClO1ONNCCCCCC3CCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s2s5;s11;s12;s3s10;s13;s13;s14;s15;s15;s16;s16;s18;s19;s20;s21;s1s22s23;s24s25;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s14;s17;s17;s17;s18;s19;s20;s21;s3;s22;s23;s24;s25;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12858.inp" -scrdir="/scratch/" chk=000032133.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 000032133 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 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 27 26 11 14 49 6 7 10 8 9 11 8 28 29 9 30 31 32 33 34 35 14 36 37 12 13 38 39 15 16 40 17 41 18 19 20 21 42 43 44 22 45 23 46 24 47 25 48 26 50 26 51 27 52 27 53 54 1.7209 1.2336 1.4274 0.9725 1.4703 1.4701 1.4623 1.4659 1.4621 1.3942 1.5297 1.098 1.0931 1.5281 1.0964 1.0983 1.0894 1.0976 1.097 1.0949 1.5306 1.0982 1.0988 1.5079 1.5395 1.0939 1.099 1.5249 1.5248 1.0999 1.5234 1.0931 1.3786 1.3783 1.3785 1.3786 1.0937 1.0956 1.0957 1.3948 1.0835 1.395 1.0858 1.3948 1.0832 1.395 1.0856 1.3948 1.0871 1.3948 1.087 1.3949 1.0861 1.3949 1.0861 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|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 14 6 6 7 8 8 9 4 4 4 8 8 28 4 4 4 9 9 30 5 5 5 6 6 32 5 5 5 7 7 34 4 4 4 14 14 36 2 2 5 11 11 11 13 13 38 12 12 12 15 15 16 3 3 3 10 10 17 13 13 18 13 13 20 14 14 14 42 42 43 15 15 22 15 15 23 16 16 24 16 16 25 18 18 26 19 19 26 20 20 27 21 21 27 1 1 22 24 24 25 3 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 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 49 7 10 10 9 11 11 8 28 29 28 29 29 9 30 31 30 31 31 6 32 33 32 33 33 7 34 35 34 35 35 14 36 37 36 37 37 5 12 12 13 38 39 38 39 39 15 16 40 16 40 40 10 17 41 17 41 41 18 19 19 20 21 21 42 43 44 43 44 44 22 45 45 23 46 46 24 47 47 25 48 48 26 50 50 26 51 51 27 52 52 27 53 53 22 23 23 25 54 54 107.7676 110.469 110.5628 110.5627 114.5062 125.3317 119.8824 110.997 110.8158 112.2274 109.6292 104.8977 108.0658 110.7518 110.0172 110.6062 108.4154 109.4326 107.5343 111.1155 113.2476 106.561 109.0999 110.0597 106.6129 111.2833 107.1461 110.669 110.5914 109.7265 107.3224 112.1149 109.9382 111.2613 108.8044 108.7854 105.7068 124.1272 119.3164 116.556 110.3435 111.2918 105.235 113.6084 110.6757 105.2493 112.5824 113.1324 107.0195 111.4198 105.2959 106.7982 108.6906 107.6041 104.7059 113.1107 112.0086 110.2662 118.7888 118.8036 122.4076 118.8087 118.7986 122.3927 112.1175 110.8493 110.4744 108.6555 108.0641 106.4742 118.7914 123.6416 117.5577 118.7926 121.6992 119.5081 118.8132 123.6794 117.4878 118.8023 121.854 119.3427 120.0109 119.2195 120.769 120.0075 119.1882 120.8043 119.9916 120.0425 119.9649 119.9937 119.9982 120.0081 120.0046 120.0053 119.99 120.0066 119.9992 119.9942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 49 49 49 7 7 7 10 10 10 6 6 6 10 10 10 6 6 6 7 7 7 9 9 9 11 11 11 8 8 8 11 11 11 8 8 9 9 4 4 4 28 28 28 29 29 29 4 4 4 30 30 30 31 31 31 4 4 4 36 36 36 37 37 37 2 2 2 5 5 5 11 11 11 38 38 38 39 39 39 12 12 16 16 40 40 12 12 15 15 40 40 3 3 3 10 10 10 41 41 41 13 13 19 19 13 13 18 18 13 13 21 21 13 13 20 20 15 15 45 45 15 15 46 46 16 16 47 47 16 16 48 48 18 18 50 50 19 19 51 51 20 20 52 52 21 21 53 53 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 14 14 14 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 10 17 41 8 28 29 8 28 29 9 30 31 9 30 31 14 36 37 14 36 37 6 32 33 6 32 33 7 34 35 7 34 35 2 12 2 12 5 32 33 5 32 33 5 32 33 5 34 35 5 34 35 5 34 35 3 17 41 3 17 41 3 17 41 13 38 39 13 38 39 15 16 40 15 16 40 15 16 40 18 19 18 19 18 19 20 21 20 21 20 21 42 43 44 42 43 44 42 43 44 22 45 22 45 23 46 23 46 24 47 24 47 25 48 25 48 26 50 26 50 26 51 26 51 27 52 27 52 27 53 27 53 1 23 1 23 1 22 1 22 25 54 25 54 24 54 24 54 177.8799 -59.296 58.0256 58.5644 -63.4995 175.586 -178.7221 59.214 -61.7004 -58.7052 -178.5451 62.7992 178.5812 58.7413 -59.9144 55.5793 176.7458 -66.5006 178.2382 -60.5953 56.1583 50.5054 173.7121 -69.3914 -135.6118 -12.4051 104.4915 -50.8584 70.1513 -173.1421 134.896 -104.0943 12.6124 -173.5956 6.6384 -0.0164 -179.7824 -53.612 -179.1674 64.1823 69.1405 -56.4149 -173.0652 -175.0373 59.4073 -57.243 54.1529 -64.8161 176.9797 174.9476 55.9787 -62.2256 -68.0399 172.9911 54.7869 -178.9198 61.6406 -63.7187 59.263 -60.1767 174.4641 -55.4386 -174.8783 59.7624 94.2307 -138.6905 -25.1929 -85.9915 41.0874 154.5849 172.1842 -60.3867 56.9637 46.4024 173.8314 -68.8181 -71.7452 55.6838 173.0343 29.9938 -150.0634 -98.3371 81.6056 146.2503 -33.807 -90.014 89.9952 38.0222 -141.9687 152.5059 -27.4849 176.7513 -61.6302 56.1523 -63.186 58.4325 176.215 63.1065 -175.275 -57.4925 179.9459 1.0796 0.0054 -178.861 -179.9419 -0.0397 -0.0013 179.9008 -179.9775 1.6758 0.013 -178.3337 179.9795 0.3403 -0.011 -179.6501 -0.012 -179.7398 178.9234 -0.8044 0.0039 179.9514 -179.9004 0.0471 -0.0082 -179.6401 178.4409 -1.1909 0.0041 -179.9527 179.6525 -0.3043 -179.9372 0.0148 -0.2138 179.7383 179.9414 -0.0107 -0.0053 -179.9573 0.0019 -179.9221 179.634 -0.2899 0.0002 179.9241 179.957 -0.119 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 314 324 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 24310 NPrTT= 121925 LenC2= 19612 LenP2D= 59482. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 6.71D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 314 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00126 0.00184 0.00276 0.00366 0.00400 0.00444 0.00607 0.00687 0.00827 0.01050 0.01190 0.01346 0.01573 0.01586 0.02020 0.02152 0.02155 0.02156 0.02156 0.02157 0.02157 0.02158 0.02165 0.02199 0.02203 0.02253 0.02255 0.02267 0.02278 0.02328 0.02352 0.02388 0.02852 0.03758 0.04165 0.04223 0.04274 0.04297 0.04666 0.04892 0.05047 0.05206 0.05215 0.05363 0.05499 0.05573 0.05664 0.05766 0.05801 0.06154 0.06295 0.06514 0.07569 0.07986 0.08764 0.08978 0.09001 0.09136 0.09196 0.09308 0.09531 0.09903 0.12706 0.13015 0.13373 0.14676 0.15413 0.15831 0.15958 0.15995 0.15998 0.16000 0.16000 0.16000 0.16001 0.16005 0.16017 0.16034 0.16064 0.16271 0.16702 0.17823 0.18238 0.18939 0.19444 0.21665 0.21780 0.21997 0.22002 0.22010 0.23000 0.23414 0.23621 0.24046 0.24851 0.24977 0.24996 0.25201 0.25299 0.27721 0.28227 0.29058 0.29470 0.29865 0.29891 0.30319 0.31005 0.31288 0.33010 0.33485 0.33782 0.33808 0.33848 0.33911 0.33917 0.33966 0.34062 0.34066 0.34072 0.34168 0.34276 0.34279 0.34417 0.34462 0.34470 0.34563 0.34751 0.35153 0.35182 0.35252 0.35264 0.35267 0.35315 0.35342 0.35577 0.35620 0.35981 0.36233 0.38852 0.40507 0.41118 0.42432 0.42497 0.43224 0.43375 0.46409 0.46460 0.46474 0.46729 0.47151 0.48322 0.49000 0.49052 0.49851 0.52868 0.87997 RFO step: Lambda=-1.07617475D-08. 1 2 0.00090278 0.00000045 0.00000027 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 3.45055 2.40249 2.79561 1.87156 2.80123 2.80912 2.80360 2.78959 2.79722 2.63909 2.91916 2.11799 2.08826 2.91056 2.08842 2.11428 2.07943 2.09655 2.09437 2.08229 2.91423 2.08972 2.10813 2.89886 2.95762 2.09191 2.08395 2.90163 2.90810 2.09412 2.90181 2.10240 2.67875 2.68338 2.67916 2.67632 2.08737 2.08943 2.09202 2.67277 2.06878 2.66596 2.07236 2.66672 2.07205 2.67093 2.07431 2.65659 2.06714 2.66222 2.06709 2.67330 2.07104 2.66978 2.07097 2.07064 1.89999 1.92456 1.97243 1.97889 1.97875 2.21444 2.08592 1.92695 1.94441 1.90980 1.90192 1.90067 1.87899 1.92471 1.89704 1.95195 1.90451 1.90079 1.88392 1.92643 1.93272 1.90736 1.91275 1.89238 1.89140 1.92982 1.90178 1.87685 1.90496 1.93985 1.91006 1.96049 1.89865 1.96351 1.88242 1.88693 1.86796 2.11703 2.10817 2.05785 1.98045 1.93862 1.83541 1.90912 1.91545 1.88115 1.96331 1.93685 1.87806 1.95045 1.86782 1.86152 1.81675 1.95627 1.90506 1.96661 1.90926 1.90746 2.14822 2.07406 2.06059 2.11209 2.09876 2.07209 1.90975 1.92396 1.94930 1.89537 1.89172 1.89269 2.11721 2.10154 2.06444 2.12244 2.08439 2.07630 2.10588 2.08989 2.08734 2.10825 2.08574 2.08916 2.07399 2.10756 2.10164 2.06953 2.11067 2.10299 2.09848 2.09126 2.09345 2.09569 2.09201 2.09548 2.08086 2.07971 2.12261 2.08597 2.09857 2.09864 -2.98765 -0.85723 1.25844 1.03487 -1.08093 3.12656 -3.01326 1.15412 -0.92157 -1.03364 -3.12072 1.08426 3.01804 0.93096 -1.14724 1.42146 -2.77908 -0.71257 -2.65530 -0.57265 1.49386 0.93884 3.06013 -1.14079 -2.10443 0.01686 2.09912 -0.94078 1.15289 -3.06155 2.11046 -2.07905 -0.01031 3.02402 -0.13573 -0.01385 3.10959 -0.97440 -3.10748 1.11430 1.16646 -0.96662 -3.02802 -3.07159 1.07852 -0.98289 0.97186 -1.11991 3.05498 3.05441 0.96264 -1.14566 -1.17620 3.01521 0.90691 -2.98075 1.17887 -0.94658 1.21032 -0.91325 -3.03870 -0.80390 -2.92747 1.23027 1.84924 -2.27464 -0.24434 -1.27429 0.88501 2.91531 2.95527 -1.12822 0.90231 0.77996 2.97965 -1.27301 -1.28045 0.91924 2.94977 0.39022 -2.77873 -1.80210 1.31213 2.44924 -0.71972 -1.37700 1.74049 0.82983 -2.33587 2.86550 -0.30020 -3.00339 -0.92011 1.18522 -0.96097 1.12231 -3.05554 1.16550 -3.03440 -0.92907 3.11697 -0.02822 0.00255 3.14054 -3.11943 0.01108 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-0.00064 -0.00068 -0.00057 -0.00062 -0.00063 -0.00068 0.00061 0.00065 0.00064 0.00061 0.00065 0.00064 0.00067 0.00071 0.00070 -0.00004 -0.00004 0.00003 0.00003 0.00005 0.00005 -0.00002 -0.00002 -0.00004 -0.00006 0.00000 -0.00001 0.00005 0.00006 0.00001 0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00002 -0.00003 0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00003 0.00003 0.00000 0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00003 0.00002 0.00000 0.00003 0.00001 -0.00001 0.00001 0.00001 0.00003 3.45055 2.40246 2.79570 1.87157 2.80127 2.80915 2.80357 2.78956 2.79719 2.63912 2.91916 2.11800 2.08825 2.91056 2.08842 2.11429 2.07945 2.09656 2.09438 2.08230 2.91419 2.08973 2.10817 2.89890 2.95754 2.09193 2.08396 2.90164 2.90816 2.09412 2.90181 2.10238 2.67876 2.68337 2.67915 2.67632 2.08738 2.08943 2.09202 2.67277 2.06879 2.66597 2.07236 2.66674 2.07204 2.67093 2.07431 2.65660 2.06714 2.66222 2.06710 2.67330 2.07104 2.66979 2.07097 2.07064 1.89992 1.92440 1.97251 1.97878 1.97876 2.21438 2.08593 1.92694 1.94440 1.90984 1.90195 1.90063 1.87901 1.92472 1.89704 1.95192 1.90448 1.90084 1.88391 1.92647 1.93268 1.90738 1.91272 1.89240 1.89139 1.92989 1.90179 1.87688 1.90490 1.93981 1.91006 1.96055 1.89850 1.96359 1.88245 1.88696 1.86791 2.11707 2.10820 2.05777 1.98046 1.93861 1.83536 1.90913 1.91554 1.88111 1.96335 1.93685 1.87809 1.95046 1.86780 1.86145 1.81672 1.95627 1.90502 1.96668 1.90927 1.90746 2.14820 2.07408 2.06059 2.11214 2.09870 2.07210 1.90974 1.92396 1.94932 1.89541 1.89169 1.89267 2.11721 2.10154 2.06442 2.12244 2.08441 2.07628 2.10587 2.08992 2.08732 2.10825 2.08576 2.08914 2.07398 2.10756 2.10165 2.06953 2.11066 2.10299 2.09848 2.09125 2.09345 2.09569 2.09201 2.09548 2.08087 2.07971 2.12261 2.08597 2.09857 2.09864 -2.98779 -0.85731 1.25832 1.03506 -1.08076 3.12670 -3.01327 1.15410 -0.92163 -1.03377 -3.12082 1.08419 3.01801 0.93096 -1.14722 1.42082 -2.77974 -0.71334 -2.65617 -0.57355 1.49285 0.93868 3.05993 -1.14101 -2.10420 0.01706 2.09930 -0.94056 1.15309 -3.06134 2.11031 -2.07923 -0.01047 3.02348 -0.13640 -0.01396 3.10934 -0.97450 -3.10755 1.11425 1.16635 -0.96669 -3.02808 -3.07169 1.07845 -0.98293 0.97184 -1.11994 3.05502 3.05438 0.96260 -1.14563 -1.17623 3.01518 0.90695 -2.98096 1.17864 -0.94686 1.21024 -0.91334 -3.03884 -0.80395 -2.92753 1.23016 1.84953 -2.27435 -0.24413 -1.27386 0.88544 2.91566 2.95520 -1.12824 0.90222 0.77990 2.97965 -1.27308 -1.28052 0.91922 2.94968 0.39079 -2.77824 -1.80158 1.31258 2.44985 -0.71918 -1.37763 1.73981 0.82926 -2.33648 2.86487 -0.30088 -3.00279 -0.91946 1.18586 -0.96035 1.12297 -3.05490 1.16617 -3.03369 -0.92837 3.11693 -0.02826 0.00258 3.14057 -3.11938 0.01113 -0.00384 3.12667 3.11239 -0.04203 -0.00541 3.12335 -3.11396 0.01851 0.00403 3.13650 -0.00053 3.14146 -3.13860 0.00339 0.00300 -3.14007 -3.12757 0.01255 0.00354 -3.14080 -3.12525 0.01360 -0.00077 3.13698 -3.13323 0.00453 3.13831 -0.00037 -0.00368 3.14082 -3.13951 -0.00083 0.00355 -3.14095 -0.00019 3.14124 -3.13903 0.00240 -0.00119 3.14057 -3.13893 0.00282 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.004099 0.000903 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.941775e-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 R55 R56 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 27 26 11 14 49 6 7 10 8 9 11 8 28 29 9 30 31 32 33 34 35 14 36 37 12 13 38 39 15 16 40 17 41 18 19 20 21 42 43 44 22 45 23 46 24 47 25 48 26 50 26 51 27 52 27 53 54 1.826 1.2713 1.4794 0.9904 1.4823 1.4865 1.4836 1.4762 1.4802 1.3965 1.5448 1.1208 1.1051 1.5402 1.1051 1.1188 1.1004 1.1094 1.1083 1.1019 1.5421 1.1058 1.1156 1.534 1.5651 1.107 1.1028 1.5355 1.5389 1.1082 1.5356 1.1125 1.4175 1.42 1.4178 1.4162 1.1046 1.1057 1.107 1.4144 1.0948 1.4108 1.0966 1.4112 1.0965 1.4134 1.0977 1.4058 1.0939 1.4088 1.0939 1.4146 1.0959 1.4128 1.0959 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 14 6 6 7 8 8 9 4 4 4 8 8 28 4 4 4 9 9 30 5 5 5 6 6 32 5 5 5 7 7 34 4 4 4 14 14 36 2 2 5 11 11 11 13 13 38 12 12 12 15 15 16 3 3 3 10 10 17 13 13 18 13 13 20 14 14 14 42 42 43 15 15 22 15 15 23 16 16 24 16 16 25 18 18 26 19 19 26 20 20 27 21 21 27 1 1 22 24 24 25 3 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 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 49 7 10 10 9 11 11 8 28 29 28 29 29 9 30 31 30 31 31 6 32 33 32 33 33 7 34 35 34 35 35 14 36 37 36 37 37 5 12 12 13 38 39 38 39 39 15 16 40 16 40 40 10 17 41 17 41 41 18 19 19 20 21 21 42 43 44 43 44 44 22 45 45 23 46 46 24 47 47 25 48 48 26 50 50 26 51 51 27 52 52 27 53 53 22 23 23 25 54 54 108.8611 110.2689 113.0117 113.382 113.3741 126.8779 119.5142 110.4064 111.4068 109.4237 108.9718 108.9005 107.6583 110.278 108.6924 111.8387 109.1205 108.907 107.9406 110.3762 110.7364 109.2834 109.5926 108.4254 108.3693 110.5704 108.9642 107.5357 109.146 111.1452 109.4384 112.328 108.7846 112.501 107.8548 108.1133 107.0263 121.2967 120.789 117.906 113.4715 111.0747 105.161 109.3848 109.7473 107.7818 112.4893 110.9733 107.6049 111.7523 107.0184 106.6574 104.0918 112.0861 109.152 112.6787 109.3926 109.2893 123.0841 118.8347 118.0634 121.0138 120.2502 118.722 109.4207 110.2345 111.6868 108.5968 108.3873 108.4429 121.307 120.4091 118.2836 121.6068 119.4268 118.9634 120.6581 119.7419 119.5959 120.7936 119.5043 119.7 118.8306 120.7541 120.4152 118.5751 120.9323 120.4925 120.234 119.8202 119.9456 120.0741 119.8635 120.062 119.2243 119.1587 121.6168 119.5176 120.2392 120.2432 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 49 49 49 7 7 7 10 10 10 6 6 6 10 10 10 6 6 6 7 7 7 9 9 9 11 11 11 8 8 8 11 11 11 8 8 9 9 4 4 4 28 28 28 29 29 29 4 4 4 30 30 30 31 31 31 4 4 4 36 36 36 37 37 37 2 2 2 5 5 5 11 11 11 38 38 38 39 39 39 12 12 16 16 40 40 12 12 15 15 40 40 3 3 3 10 10 10 41 41 41 13 13 19 19 13 13 18 18 13 13 21 21 13 13 20 20 15 15 45 45 15 15 46 46 16 16 47 47 16 16 48 48 18 18 50 50 19 19 51 51 20 20 52 52 21 21 53 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 14 14 14 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 10 17 41 8 28 29 8 28 29 9 30 31 9 30 31 14 36 37 14 36 37 6 32 33 6 32 33 7 34 35 7 34 35 2 12 2 12 5 32 33 5 32 33 5 32 33 5 34 35 5 34 35 5 34 35 3 17 41 3 17 41 3 17 41 13 38 39 13 38 39 15 16 40 15 16 40 15 16 40 18 19 18 19 18 19 20 21 20 21 20 21 42 43 44 42 43 44 42 43 44 22 45 22 45 23 46 23 46 24 47 24 47 25 48 25 48 26 50 26 50 26 51 26 51 27 52 27 52 27 53 27 53 1 23 1 23 1 22 1 22 25 54 25 54 24 54 24 -171.1798 -49.1156 72.1033 59.2935 -61.9328 179.1386 -172.6472 66.1265 -52.8021 -59.2232 -178.8039 62.1237 172.9209 53.3403 -65.7321 81.4435 -159.2294 -40.827 -152.1378 -32.8107 85.5918 53.7915 175.3326 -65.3624 -120.5752 0.9659 120.2709 -53.903 66.0558 -175.4139 120.9202 -119.1211 -0.5907 173.2634 -7.7767 -0.7934 178.1664 -55.829 -178.0456 63.8446 66.8334 -55.3831 -173.493 -175.989 61.7944 -56.3154 55.6837 -64.1659 175.0376 175.0047 55.1551 -65.6414 -67.3916 172.7588 51.9623 -170.7844 67.544 -54.2353 69.3465 -52.3251 -174.1044 -46.0598 -167.7314 70.4893 105.9537 -130.3272 -13.9994 -73.0117 50.7074 167.0352 169.3244 -64.6423 51.6983 44.6882 170.7214 -72.9379 -73.3647 52.6686 169.0092 22.3582 -159.2097 -103.2528 75.1792 140.3311 -41.2368 -78.8961 99.7227 47.5459 -133.8353 164.1809 -17.2003 -172.0818 -52.7185 67.9081 -55.0594 64.3039 -175.0696 66.7784 -173.8583 -53.2317 178.5895 -1.6168 0.146 179.9397 -178.7302 0.6349 -0.219 179.1462 178.3293 -2.4047 -0.3101 178.9558 -178.4196 1.0572 0.2305 179.7073 -0.0292 179.993 -179.8272 0.195 0.1717 -179.9121 -179.1963 0.7199 0.2038 -179.9531 -179.0632 0.78 -0.0439 179.7371 -179.5197 0.2613 179.8102 -0.0215 -0.212 179.9563 -179.88 -0.0482 0.2034 -179.9649 -0.012 179.9798 -179.855 0.1368 -0.0673 179.9409 -179.8479 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 359.7005999999997 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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 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 2.0487 -2.3089 -2.0447 3.7026 -177.3210 -171.9260 -164.0459 -11.7254 -8.4333 -4.4542 -6.2234 -0.8284 7.0517 -11.7254 -8.4333 -4.4542 -38.9116 123.2884 5.8807 93.2747 64.7661 -27.2369 -1.6419 8.8643 -43.1282 28.5009 -15880.2908 -5528.8606 -1034.7287 -881.1327 -453.4496 -838.3997 -98.0604 41.3306 -17.1112 -3039.8762 -2561.7945 -1070.4148 201.7389 -2.7821 -75.8444 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 359.7005999999997 AuxInfo=1/0/N:17,27,24,25,20,21,18,19,22,23,6,7,8,9,12,10,14,16,15,26,13,11,1,4,5,3,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,18.3,19.3,20.3,22.3,27.1/rA:54ClO1ONNCCCCCC3CCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s2s5;s11;s12;s3s10;s13;s13;s14;s15;s15;s16;s16;s18;s19;s20;s21;s1s22s23;s24s25;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s14;s17;s17;s17;s18;s19;s20;s21;s3;s22;s23;s24;s25;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2109868 0.0779321 0.0618364 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= 302 303 304 304 305 MxSgAt= 54 MxSgA2= 54. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 24310 NPrTT= 121925 LenC2= 19365 LenP2D= 58466. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 7.42D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 303 303 303 304 304 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1572.41179742289 -1572.43376668904 -0.021969266156 -1572.75974033616 -0.325973647114 -1570.74007154340 2.019668792755 -1572.65962284249 -1.919551299090 -1572.93220060049 -0.272577757993 -1572.94046726839 -0.008266667906 -1572.94118013352 -0.000712865125 -1572.94158306920 -0.000402935682 -1572.94160364122 -0.000020572020 -1572.94148395638 0.000119684843 -1572.94148273963 0.000001216742 -1572.94148503318 -0.000002293544 -1572.94148521420 -0.000000181019 -1572.94148536314 -0.000000148946 -1572.94148536851 -0.000000005364 -1572.94148536892 -0.000000000415 -1572.94148536905 -0.000000000124 -1572.94148536907 -0.000000000023 -1572.94148537 19 1.567889292324e+03 -8.779619850845e+03 3.091218609585e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1546673111. IVT= 353978 IEndB= 353978 NGot= 2818572288 MDV= 1290362030 LenX= 1290362030 LenY= 1290251365 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= 55278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.06009248e-01 -9.08397983e-01 -8.04461774e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.028171616 -0.037711568 0.000197529 -0.000394480 0.049547571 0.015767188 0.030043792 0.010377331 0.024288414 0.000438517 -0.002996529 -0.008975965 -0.008982227 0.000549148 0.013316768 -0.012889255 0.004678096 -0.008689412 -0.005342107 0.003241536 -0.008236493 0.002907081 0.007707039 -0.001678465 0.002121217 0.003430187 -0.003365723 0.009456125 -0.005533692 -0.003613119 0.010542534 -0.037525472 -0.007642771 -0.004445262 0.002078862 0.009208365 0.000920082 -0.012249704 -0.008830356 -0.005218887 0.001826414 -0.013260700 0.033341599 0.038927622 0.007031967 0.021792144 -0.037739654 0.010815016 -0.007194455 0.001660799 -0.006112248 -0.014512268 -0.015433436 0.013300088 -0.008110822 -0.012580544 -0.012579923 -0.022581933 0.011201951 0.009164619 0.004053427 0.016534365 -0.013429126 -0.005509159 -0.005361468 0.013790752 -0.002786537 -0.005000333 -0.016124544 -0.010420595 0.002882438 0.004595825 0.005647919 0.009171876 -0.007892372 0.018023033 0.024186694 0.000694746 -0.006699528 0.011192940 -0.003143816 -0.001086988 -0.004546763 0.013503154 0.006388818 -0.004108402 -0.003338101 0.005408953 0.002293323 -0.002500376 -0.000614940 -0.001063368 0.013785544 -0.005872064 -0.001943939 0.004903791 0.004273088 -0.002873013 -0.010215225 0.005508754 0.003958964 -0.008205040 -0.006088008 0.001421991 0.004173081 0.003178719 0.003376272 -0.004083473 0.001384521 -0.004699655 0.013240596 0.000273762 -0.009223204 -0.003515435 -0.003366447 0.003297604 0.000653195 0.004978842 0.001141542 -0.004672163 -0.015785554 -0.002087000 0.001663731 -0.005680757 0.003198476 -0.003167644 0.002733719 0.005783282 0.000618984 0.000372852 -0.008081908 -0.003294788 0.004535093 0.004424822 0.003520060 0.002669786 0.003548655 -0.004496217 0.000610754 -0.008886392 0.002126766 0.006599922 -0.002951167 -0.001174660 0.007006140 -0.012583699 -0.005299704 -0.003339753 -0.004032050 0.003578050 -0.002895263 -0.004406853 -0.003559343 -0.006362896 0.001113411 0.002342995 0.002559072 0.005178152 -0.003642992 -0.003418463 0.005688449 -0.001541028 0.049547571 0.011360848 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1572.97675207946 -1572.97676103512 -0.000008955664 -1572.97676093370 0.000000101421 -1572.97676108475 -0.000000151055 -1572.97676109200 -0.000000007243 -1572.97676109681 -0.000000004808 -1572.97676109686 -0.000000000050 -1572.97676109688 -0.000000000019 -1572.97676110 8 1.566012804918e+03 -8.675681928473e+03 3.040421402696e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1546673111. IVT= 353978 IEndB= 353978 NGot= 2818572288 MDV= 1290362030 LenX= 1290362030 LenY= 1290251365 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= 55278 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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-9.995027 -9.970931 -9.954652 -9.946596 -9.934470 -9.930676 -9.930180 -9.928787 -9.928360 -9.925583 -9.925531 -9.922136 -9.921860 -9.921274 -9.915749 -9.912688 -9.904345 -9.903751 -9.903684 -9.903177 -9.901712 -9.889596 -9.183080 -7.008800 -6.995136 -6.994801 -0.939165 -0.926790 -0.871326 -0.833946 -0.814400 -0.784838 -0.766034 -0.733228 -0.708844 -0.705680 -0.695173 -0.675016 -0.672680 -0.669643 -0.650805 -0.612652 -0.600556 -0.591819 -0.568334 -0.549945 -0.547458 -0.540853 -0.526558 -0.518476 -0.492656 -0.472886 -0.460366 -0.456764 -0.447099 -0.435005 -0.429161 -0.428054 -0.422701 -0.417754 -0.416020 -0.411963 -0.403141 -0.397344 -0.392935 -0.387246 -0.384488 -0.378910 -0.373799 -0.370525 -0.364627 -0.359525 -0.352220 -0.347264 -0.338106 -0.335165 -0.331239 -0.326739 -0.322512 -0.320592 -0.318640 -0.314890 -0.311716 -0.303910 -0.302331 -0.298643 -0.291825 -0.284708 -0.277436 -0.270115 -0.243865 -0.227182 -0.223168 -0.220964 -0.213492 -0.203873 -0.194067 -0.176960 -0.056411 -0.052778 -0.036909 -0.032570 -0.021362 -0.016256 0.036823 0.060072 0.066850 0.071508 0.077728 0.083640 0.086137 0.093009 0.094176 0.095366 0.098634 0.104798 0.112115 0.117772 0.119795 0.127215 0.128238 0.129179 0.132611 0.138189 0.139275 0.141889 0.143185 0.146027 0.151738 0.153669 0.155418 0.162318 0.165669 0.169393 0.171586 0.181590 0.185942 0.187052 0.192085 0.193918 0.197782 0.202043 0.206468 0.212981 0.214542 0.219276 0.224403 0.226714 0.232410 0.241237 0.246590 0.254057 0.258614 0.262607 0.264024 0.270195 0.273500 0.278120 0.282703 0.287056 0.290615 0.296610 0.305046 0.308940 0.318593 0.320550 0.326038 0.331893 0.336960 0.343174 0.345493 0.347607 0.350205 0.353533 0.356760 0.360251 0.362350 0.366665 0.370848 0.373962 0.376160 0.381640 0.385450 0.395028 0.400111 0.404583 0.406244 0.410043 0.416384 0.417169 0.421015 0.425751 0.430841 0.440434 0.444016 0.447769 0.454822 0.460473 0.468409 0.475367 0.482655 0.486997 0.489343 0.496386 0.500834 0.514724 0.519268 0.523888 0.541475 0.549707 0.556458 0.569226 0.576799 0.587111 0.599851 0.601165 0.616947 0.623033 0.629471 0.631803 0.639217 0.657530 0.675704 0.677216 0.684595 0.688510 0.695725 0.711500 0.713140 0.717617 0.742757 0.749048 0.768373 0.781621 0.787400 0.793180 0.819206 0.822606 0.837904 0.858331 0.877756 0.883015 0.884371 0.887406 0.898824 0.907801 0.918186 0.920260 0.931429 0.941446 0.947628 0.957580 0.966478 0.977259 0.987581 0.995674 1.009124 1.016406 1.021712 1.033975 1.038113 1.046293 1.055072 1.064739 1.075007 1.083212 1.101071 1.110480 1.113394 1.115151 1.127791 1.146925 1.150934 1.162478 1.179943 1.186026 1.203847 1.208247 1.217686 1.226448 1.268419 1.277182 1.284613 1.299644 1.331157 1.345272 1.354631 1.401051 1.445001 1.469897 1.496260 1.516844 1.524654 1.552978 1.675810 1.726478 5.874060 5.905184 5.909453 8.805724 22.272920 22.370133 22.464804 22.492076 22.516303 22.527476 22.556682 22.560933 22.564083 22.568951 22.597232 22.628560 22.632339 22.640751 22.643779 22.664075 22.675637 22.689640 22.696750 22.731181 22.767917 22.790748 31.508148 31.530738 41.498633 41.580300 217.707256 137.016897 29.118795 29.117456 22.046322 22.049408 15.957105 15.956537 15.960812 15.957390 15.957338 15.956609 15.954792 15.957207 15.957617 15.954460 15.954703 15.957215 15.954321 15.954549 15.954825 15.955178 15.955718 15.954783 15.955601 15.956270 15.954331 15.956381 21.398084 20.479121 20.497499 20.497530 2.383460 2.512599 1.864142 1.982066 1.804664 1.673100 1.959146 1.690229 1.485324 1.593658 1.605274 1.731564 1.622767 1.774686 1.599478 1.597527 1.528249 1.524659 1.485547 1.565793 1.478926 1.512993 1.455638 1.374483 1.229127 1.138278 1.362823 1.212179 1.371487 1.170702 1.336248 1.124512 1.407617 1.328165 1.312465 1.336550 1.305315 1.262328 1.219216 1.443829 1.386607 1.396320 1.338858 1.200169 1.313731 1.225830 1.253435 1.577157 1.379170 1.295984 1.434510 1.289378 1.416038 1.240971 1.458457 1.322618 1.349698 1.469489 1.588295 1.475952 1.483891 1.731282 1.984353 2.376239 1.143239 1.495968 1.149775 2.188247 1.387864 1.998612 2.346719 1.685884 1.379622 1.544464 1.382486 1.502762 2.094205 2.620233 1.523283 1.161582 1.212090 1.700976 1.376932 1.213628 1.342095 1.519322 1.341761 1.240207 1.230623 1.125897 1.254442 1.260940 1.190641 1.543249 1.355489 1.508364 1.261321 1.438875 1.374167 1.381538 1.257741 1.258315 1.280908 1.292269 1.393865 1.297300 1.366226 1.367471 1.341284 1.403067 1.327086 1.487113 1.425336 1.254616 1.071217 1.378683 1.339036 1.405865 1.628039 1.523623 1.322312 1.253244 1.396311 1.393005 1.491055 1.522804 1.534966 1.146275 1.616612 1.537323 1.578338 1.419578 1.585801 1.580309 1.501742 1.509938 1.809944 1.758314 1.626793 1.446037 1.396647 1.699761 1.641103 1.579127 1.658280 1.809925 1.873438 1.855061 1.813161 1.771264 1.768106 2.050798 1.788155 1.774286 1.709154 1.651441 1.962449 1.908588 1.821809 1.950241 1.908257 2.119961 2.390100 2.217598 1.998741 1.952703 2.208148 1.877212 2.102776 2.120578 2.111871 2.177544 2.206556 2.180308 2.088178 2.227222 2.378910 2.168534 2.453637 2.536845 2.133592 2.044486 1.975300 2.078786 2.027093 2.022978 1.817881 2.140605 2.197753 2.878889 2.427862 2.675302 2.654705 2.503642 2.572397 2.155498 2.158632 2.357291 2.270453 2.919879 2.289065 2.447894 2.632335 2.485695 2.478705 2.431154 2.435059 2.687804 2.763897 2.535090 2.600975 2.447843 2.550849 2.766063 2.803498 2.704691 2.991514 2.827204 2.731077 2.810003 2.840687 2.917843 2.960595 2.900285 2.947927 2.928055 2.957904 2.952340 2.958295 2.932172 2.776733 2.840222 2.902921 2.869541 2.889934 2.943340 2.898435 2.684193 2.859215 2.724407 3.201011 2.797675 2.776892 2.776721 2.645375 2.735237 2.842774 2.694705 2.668962 2.671790 2.814316 2.874620 2.772819 2.904663 2.737480 2.825366 2.761928 2.862156 2.918815 2.906872 2.962805 2.914073 3.000002 3.108367 3.263706 3.188588 3.557080 3.676282 4.721418 5.176071 16.519350 16.515473 16.580751 34.859796 57.409411 57.405057 57.408725 57.410108 57.408551 57.407623 57.407946 57.408049 57.409008 57.407858 57.386307 57.387240 57.400313 57.389975 57.380542 57.391161 57.395271 57.397638 57.399304 57.390471 57.382183 57.385280 80.072783 80.073160 105.850381 105.843538 561.919243 1.566012804918D+03 PT11988.200S Mon May 1 01:42:04 2017 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 0.74381 1.22405 0.97428 1.00995 1.08682 0.92230 1.79541 1.79009 1.80361 0.22785 0.22803 0.22688 0.83092 0.76601 0.93867 0.80439 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7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 0.74383 1.22402 0.97457 1.01042 1.08736 0.92799 1.79402 1.79025 1.80329 0.22834 0.22853 0.22726 0.80841 0.76156 0.93025 0.81253 0.73673 0.97088 1.13252 0.85919 0.97159 0.86384 1.26183 1.04989 1.06571 0.44278 0.24794 0.37029 1.13237 0.85947 0.94509 0.92152 1.06449 1.23215 1.13547 0.31518 0.43970 0.41199 1.15939 0.83091 0.82830 0.75610 0.89536 0.90426 1.21269 0.05928 0.04208 0.40973 1.15921 0.83108 0.82069 0.69105 0.99892 0.96117 1.11468 0.16361 0.08668 0.30039 1.17433 0.81415 0.73145 0.63045 0.83053 0.87839 0.92409 0.03212 0.12957 0.20620 1.17434 0.81419 0.73324 0.62300 0.90690 0.81739 0.90642 0.11986 0.07249 0.19763 1.17429 0.81418 0.73124 0.65203 0.91884 0.80252 0.92328 0.10632 0.08880 0.18599 1.17428 0.81417 0.73060 0.64174 0.81367 0.88760 0.94672 0.04433 0.13712 0.19417 1.17434 0.81415 0.73526 0.62368 0.81092 0.92053 0.90248 0.06496 0.13678 0.15258 1.17455 0.81394 0.78671 0.27539 0.84581 0.86290 0.76373 0.10529 0.05837 0.12271 1.17426 0.81407 0.72136 0.70071 0.87838 0.91450 0.88677 0.17680 0.15860 0.15624 1.17428 0.81387 0.71490 0.72202 0.87822 0.86687 0.89071 0.10304 0.05771 0.16033 1.17450 0.81408 0.74798 0.52603 0.77274 0.88413 0.86735 0.04202 0.15470 0.07696 1.17441 0.81389 0.75223 0.43032 0.81931 0.84109 0.91560 0.04543 0.01096 -0.28869 1.17441 0.81388 0.75461 0.39896 0.87109 0.85690 0.84827 -0.11900 -0.08207 -0.05169 1.17425 0.81435 0.72737 0.67660 0.92860 0.90565 0.87990 0.25185 0.18892 0.15357 1.17437 0.81401 0.74983 0.56613 0.82799 0.85443 0.93637 0.14923 0.12995 0.17851 1.17439 0.81402 0.75229 0.55974 0.82313 0.85318 0.93584 0.17911 0.13686 0.17102 1.17437 0.81399 0.75119 0.55905 0.87389 0.89248 0.85023 0.12166 0.11210 0.23529 1.17439 0.81403 0.75231 0.55756 0.88147 0.88368 0.84809 0.20827 0.12249 0.19884 1.17437 0.81405 0.75078 0.53830 0.83143 0.85821 0.92853 0.15099 0.11449 0.07446 1.17438 0.81407 0.75302 0.52767 0.83113 0.86060 0.92495 0.14760 0.11609 0.06778 1.17442 0.81412 0.75582 0.52469 0.88448 0.87743 0.84195 0.17885 0.04357 0.12889 1.17442 0.81414 0.75583 0.51981 0.86924 0.88382 0.85082 0.06238 0.10468 0.18313 1.17451 0.81398 0.75026 0.65423 0.79435 0.78021 0.95629 0.12886 0.07449 -0.01588 1.17442 0.81417 0.75524 0.53760 0.87040 0.89370 0.83841 0.09039 0.16136 0.10784 0.50895 0.30007 0.51601 0.27293 0.51522 0.26575 0.51003 0.28856 0.51686 0.25588 0.51155 0.27053 0.51240 0.27339 0.50447 0.23402 0.51369 0.27818 0.51075 0.27161 0.51141 0.27027 0.50986 0.23320 0.51700 0.25186 0.51969 0.29273 0.50477 0.25165 0.50768 0.26992 0.51073 0.28518 0.51732 0.22916 0.51482 0.24264 0.51665 0.24485 0.51666 0.26126 0.48967 0.16981 0.51184 0.23362 0.51161 0.23408 0.51616 0.26035 0.51638 0.26007 0.51597 0.25664 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 Cl O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.060247 -0.265584 -0.457418 -0.098092 -0.127470 -0.351287 -0.365464 -0.397486 -0.384414 -0.335681 0.190597 -0.581678 -0.381961 -0.060500 0.485448 0.534633 -0.701062 -0.380812 -0.399569 -0.384236 -0.441123 -0.235618 -0.217292 -0.224213 -0.218280 -0.111298 -0.243520 0.190976 0.211062 0.219037 0.201411 0.227261 0.217917 0.214214 0.261511 0.208126 0.217638 0.218313 0.256938 0.231142 0.187583 0.243578 0.222404 0.204082 0.253514 0.242540 0.238504 0.222076 0.340525 0.254539 0.254312 0.223486 0.223557 0.227383 0.00000 1.00149633e+00 -5.36559651e-01 -1.16998264e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5455 -1.3638 -2.9738 4.1453 -171.5698 -178.7310 -162.3942 -11.4884 -13.8607 -4.3424 -0.6715 -7.8326 8.5041 -11.4884 -13.8607 -4.3424 127.4063 159.3896 -8.0553 71.4877 106.3271 -75.4065 6.4114 11.3435 -52.5648 31.5168 -15958.8773 -5644.6123 -1159.0327 -1061.3412 -667.9503 -938.3396 47.6935 106.4664 104.2956 -3435.1539 -2686.7317 -1070.2221 360.3159 4.7340 -141.1610 0 -1572.9767611 7.289E-9 8.281E-6 -0.49922,-5.8233774,6.3225973,-8.5413542,-10.3050819,-3.2284783 C01 [X(C22H27Cl1N2O2)] 1.0014963 -0.5365597 -1.1699826 @ 0.000007419 0.000004995 0.000003473 -0.000001108 -0.000017755 -0.000008819 0.000014880 0.000005673 0.000012742 0.000023575 -0.000002075 -0.000012393 0.000004671 0.000001282 -0.000027385 -0.000008177 0.000000194 0.000000187 -0.000004938 0.000000568 0.000002562 0.000005351 0.000009719 0.000003964 -0.000013547 -0.000011764 0.000001200 -0.000008847 -0.000009796 -0.000015972 0.000004750 0.000028022 0.000034492 -0.000023572 -0.000006156 -0.000033292 0.000028513 -0.000002669 0.000028149 -0.000017021 0.000010828 -0.000002232 0.000004302 0.000000884 -0.000009626 -0.000010480 -0.000000803 0.000001896 0.000007020 0.000009787 -0.000002262 -0.000005332 -0.000004288 0.000005160 0.000000049 -0.000000021 0.000007486 0.000002082 -0.000005729 0.000001652 0.000002048 -0.000003223 0.000001447 0.000006431 0.000003872 0.000004070 0.000002677 -0.000000833 0.000003532 -0.000003582 0.000001837 0.000000072 -0.000002021 -0.000000549 -0.000001866 -0.000010370 -0.000017419 0.000001974 -0.000002820 -0.000000402 0.000002357 0.000002268 0.000002722 0.000001142 -0.000000829 0.000001533 0.000001809 0.000000244 0.000004476 -0.000002653 0.000001743 0.000001171 0.000001427 -0.000004773 -0.000002001 0.000001508 0.000000352 0.000000049 -0.000000389 0.000001802 0.000001026 -0.000002868 0.000001740 0.000003017 0.000000027 -0.000007123 0.000011576 -0.000001924 0.000008774 0.000001669 0.000007156 0.000003007 -0.000001818 0.000002519 0.000004766 0.000002649 0.000006532 -0.000001878 0.000000145 -0.000005636 0.000001464 0.000002488 -0.000003801 -0.000005585 0.000000288 -0.000002499 0.000001727 -0.000004630 -0.000003783 -0.000004011 0.000001851 -0.000005894 0.000001347 -0.000000771 0.000003152 -0.000000944 -0.000003005 -0.000000026 -0.000000564 -0.000001484 0.000002205 -0.000000975 -0.000000656 -0.000001439 -0.000000497 -0.000003424 -0.000008531 0.000002168 -0.000001855 0.000004227 -0.000000139 -0.000002745 0.000002184 -0.000001478 -0.000003015 0.000002392 -0.000001481 -0.000001653 -0.000000004 -0.000003077 -0.000001783 0.000000599 359.7005999999997 AuxInfo=1/0/N:17,27,24,25,20,21,18,19,22,23,6,7,8,9,12,10,14,16,15,26,13,11,1,4,5,3,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,18.3,19.3,20.3,22.3,27.1/rA:54ClO1ONNCCCCCC3CCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s2s5;s11;s12;s3s10;s13;s13;s14;s15;s15;s16;s16;s18;s19;s20;s21;s1s22s23;s24s25;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s14;s17;s17;s17;s18;s19;s20;s21;s3;s22;s23;s24;s25;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2122 CBGUSER 000032133 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C22H27ClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 359.7005999999997 0 1 AuxInfo=1/0/N:17,27,24,25,20,21,18,19,22,23,6,7,8,9,12,10,14,16,15,26,13,11,1,4,5,3,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,18.3,19.3,20.3,22.3,27.1/rA:54ClO1ONNCCCCCC3CCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s2s5;s11;s12;s3s10;s13;s13;s14;s15;s15;s16;s16;s18;s19;s20;s21;s1s22s23;s24s25;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s14;s17;s17;s17;s18;s19;s20;s21;s3;s22;s23;s24;s25;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27370.inp" -scrdir="/scratch/" chk=000032133-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 000032133 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 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 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 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 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000306 0.000065 0.100762 0.023492 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.307931e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2496.2710047991 332 768 332 103 103 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 54 54 54 1.00e+00 60 F C22H27ClN2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 359.7005999999997 AuxInfo=1/0/N:17,27,24,25,20,21,18,19,22,23,6,7,8,9,12,10,14,16,15,26,13,11,1,4,5,3,2/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,18.3,19.3,20.3,22.3,27.1/rA:54ClO1ONNCCCCCC3CCCC3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s5s6;s5s7;s4;s2s5;s11;s12;s3s10;s13;s13;s14;s15;s15;s16;s16;s18;s19;s20;s21;s1s22s23;s24s25;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s12;s12;s13;s14;s17;s17;s17;s18;s19;s20;s21;s3;s22;s23;s24;s25;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2109868 0.0779321 0.0618364 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= 121925 LenC2= 19365 LenP2D= 58466. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 332 RedAO= T EigKep= 7.42D-04 NBF= 332 NBsUse= 332 1.00D-06 EigRej= -1.00D+00 NBFU= 332 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= 303 303 303 303 303 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -1572.49139497351 -1571.76973096263 0.721664010874 -1572.53993714865 -0.770206186019 -1572.89811425715 -0.358177108503 -1572.91568719436 -0.017572937209 -1572.97266242123 -0.056975226863 -1572.97611524173 -0.003452820503 -1572.97658484964 -0.000469607911 -1572.97672899123 -0.000144141589 -1572.97673644906 -0.000007457832 -1572.97692497358 -0.000188524521 -1572.97692339199 0.000001581589 -1572.97692580291 -0.000002410915 -1572.97692586397 -0.000000061058 -1572.97692603052 -0.000000166550 -1572.97692603654 -0.000000006025 -1572.97692603712 -0.000000000583 -1572.97692603724 -0.000000000116 -1572.97692603726 -0.000000000017 -1572.97692604 19 1.566011976255e+03 -8.675680927189e+03 3.040421020099e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1546673663. IVT= 354530 IEndB= 354530 NGot= 2818572288 MDV= 1290361478 LenX= 1290361478 LenY= 1290250813 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= 55278 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= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571412 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1546335065. 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= 55278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 2.36D-14 1.00D-09 XBig12= 4.03D+02 7.59D+00. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 2.36D-14 1.00D-09 XBig12= 1.01D+02 2.26D+00. 162 vectors produced by pass 2 Test12= 2.36D-14 1.00D-09 XBig12= 4.62D-01 8.02D-02. 162 vectors produced by pass 3 Test12= 2.36D-14 1.00D-09 XBig12= 2.89D-04 2.62D-03. 103 vectors produced by pass 4 Test12= 2.36D-14 1.00D-09 XBig12= 5.58D-08 2.11D-05. 7 vectors produced by pass 5 Test12= 2.36D-14 1.00D-09 XBig12= 7.80D-12 2.22D-07. 2 vectors produced by pass 6 Test12= 2.36D-14 1.00D-09 XBig12= 2.46D-15 5.51D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 760 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 264.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 299.916 -17.299 281.399 -18.787 7.170 211.176 449.531 -40.404 480.589 -57.727 10.036 429.645 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5968S Mon May 1 01:54:47 2017 -100.70406 -18.75985 -18.72358 -14.03163 -14.00170 -9.99502 -9.97094 -9.95466 -9.94660 -9.93449 -9.93069 -9.93020 -9.92880 -9.92837 -9.92559 -9.92555 -9.92215 -9.92188 -9.92129 -9.91575 -9.91269 -9.90435 -9.90375 -9.90368 -9.90317 -9.90171 -9.88960 -9.18308 -7.00880 -6.99514 -6.99481 -0.93916 -0.92680 -0.87134 -0.83394 -0.81441 -0.78484 -0.76603 -0.73323 -0.70884 -0.70569 -0.69518 -0.67502 -0.67268 -0.66965 -0.65081 -0.61265 -0.60056 -0.59182 -0.56834 -0.54994 -0.54746 -0.54085 -0.52657 -0.51848 -0.49266 -0.47289 -0.46037 -0.45676 -0.44710 -0.43501 -0.42916 -0.42805 -0.42271 -0.41776 -0.41602 -0.41197 -0.40315 -0.39734 -0.39294 -0.38724 -0.38449 -0.37891 -0.37380 -0.37053 -0.36463 -0.35953 -0.35223 -0.34726 -0.33811 -0.33517 -0.33124 -0.32674 -0.32251 -0.32059 -0.31864 -0.31489 -0.31172 -0.30391 -0.30233 -0.29864 -0.29183 -0.28471 -0.27744 -0.27012 -0.24387 -0.22718 -0.22317 -0.22097 -0.21349 -0.20386 -0.19406 -0.17696 -0.05641 -0.05279 -0.03692 -0.03257 -0.02136 -0.01627 0.03681 0.06007 0.06685 0.07149 0.07773 0.08364 0.08613 0.09301 0.09418 0.09536 0.09864 0.10480 0.11212 0.11777 0.11979 0.12721 0.12824 0.12917 0.13261 0.13818 0.13927 0.14188 0.14319 0.14603 0.15173 0.15366 0.15541 0.16231 0.16567 0.16939 0.17159 0.18159 0.18594 0.18705 0.19208 0.19392 0.19778 0.20205 0.20646 0.21298 0.21454 0.21926 0.22439 0.22670 0.23240 0.24122 0.24661 0.25405 0.25857 0.26261 0.26403 0.27018 0.27346 0.27812 0.28271 0.28705 0.29059 0.29662 0.30503 0.30894 0.31860 0.32056 0.32602 0.33189 0.33691 0.34316 0.34545 0.34759 0.35019 0.35354 0.35676 0.36024 0.36236 0.36666 0.37084 0.37396 0.37617 0.38163 0.38544 0.39502 0.40009 0.40458 0.40623 0.41004 0.41638 0.41717 0.42102 0.42577 0.43084 0.44041 0.44401 0.44778 0.45482 0.46047 0.46841 0.47538 0.48264 0.48699 0.48934 0.49640 0.50082 0.51472 0.51928 0.52389 0.54147 0.54969 0.55646 0.56925 0.57678 0.58708 0.59984 0.60114 0.61695 0.62301 0.62945 0.63180 0.63922 0.65752 0.67569 0.67720 0.68458 0.68853 0.69573 0.71152 0.71311 0.71762 0.74274 0.74905 0.76835 0.78162 0.78739 0.79313 0.81905 0.82261 0.83787 0.85830 0.87773 0.88295 0.88438 0.88741 0.89877 0.90780 0.91818 0.92026 0.93141 0.94143 0.94762 0.95758 0.96648 0.97725 0.98758 0.99567 1.00912 1.01640 1.02173 1.03397 1.03814 1.04630 1.05507 1.06474 1.07500 1.08321 1.10107 1.11048 1.11340 1.11514 1.12779 1.14693 1.15092 1.16247 1.17993 1.18603 1.20385 1.20825 1.21767 1.22647 1.26841 1.27716 1.28462 1.29964 1.33117 1.34529 1.35464 1.40104 1.44496 1.46989 1.49627 1.51684 1.52466 1.55297 1.67582 1.72651 5.87410 5.90524 5.90945 8.80572 22.27291 22.37013 22.46480 22.49207 22.51629 22.52746 22.55668 22.56092 22.56408 22.56895 22.59722 22.62856 22.63233 22.64075 22.64377 22.66407 22.67563 22.68963 22.69674 22.73117 22.76790 22.79075 31.50816 31.53073 41.49863 41.58031 217.70725 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 Cl O O N N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.060252 -0.265670 -0.457383 -0.098224 -0.127460 -0.351479 -0.365293 -0.397261 -0.384636 -0.335711 0.190529 -0.581551 -0.382029 -0.060535 0.484895 0.534544 -0.701037 -0.380557 -0.399441 -0.384281 -0.441036 -0.235547 -0.217340 -0.224135 -0.218241 -0.111258 -0.243547 0.191096 0.211098 0.219028 0.201414 0.227236 0.217926 0.214313 0.261519 0.208158 0.217635 0.218326 0.256952 0.231184 0.187579 0.243582 0.222402 0.204074 0.253522 0.242497 0.238535 0.222088 0.340526 0.254526 0.254326 0.223443 0.223555 0.227399 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 Cl O O N N C C C C C C C C C C C C C C C C C C C C C C -0.060252 -0.265670 -0.116856 -0.098224 -0.127460 0.050715 0.055148 0.047901 0.091196 0.090082 0.190529 -0.106273 -0.150846 0.127044 0.484895 0.534544 -0.030979 -0.127035 -0.156944 -0.145747 -0.218948 0.018979 0.036986 -0.000692 0.005314 -0.111258 -0.016149 0.00000 -9.66753535e-01 -5.74412242e-01 1.18140554e+00 2.99915779e+02 -1.72988906e+01 2.81398611e+02 -1.87870923e+01 7.16995122e+00 2.11175910e+02 -4.7896 -0.0018 -0.0015 0.0007 4.2773 7.5305 11.3204 19.9851 29.7899 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.0431 19.6344 29.7482 31.3902 32.5938 40.1398 49.4730 56.2231 69.2753 74.0075 102.5965 111.3878 146.0723 161.6072 186.8241 207.0580 223.0553 233.8850 238.0112 272.7844 279.0145 301.6290 312.4509 324.3399 330.2115 348.1607 376.0613 384.6039 403.0539 408.3113 417.2456 433.7663 435.6938 446.7893 471.4150 483.2860 495.8436 531.0739 583.2637 589.7549 611.2624 616.9693 624.9335 651.5245 682.8856 703.5515 717.4932 724.1324 764.1662 773.4159 773.5580 824.2733 828.2388 830.3661 837.5971 850.3735 857.8940 895.2916 914.9567 919.6701 940.0202 951.5548 960.1765 966.6838 969.8316 975.1069 991.4010 994.0891 999.7758 1001.4198 1024.5097 1033.1837 1046.2262 1053.6539 1060.7128 1075.3489 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