Gaussian 09 GINC-KIMIK2111 CBGUSER 000131664 EM64L-G09RevD.01 16-Jul-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 385.7179999999997 0 1 AuxInfo=1/0/N:21,22,19,20,17,18,14,27,24,13,28,23,8,15,26,12,9,10,7,29,16,25,11,1,6,5,4,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3,25.2,26.2,28.1,29.1/rA:51ClO1O1NN2N2CCC3C3C3C3CCCC3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s7;s7;s9;s2s4s10;s3s8;s12;s13;s14;s4s5;s9;s10;s17;s18s19;s15;s15;s16;s23;s5s6;s24s25;s26;s27;s1s6s28;s7;s8;s8;s13;s13;s14;s14;s15;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s24;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11762.inp" -scrdir="/scratch/" chk=000131664.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 000131664 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 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 6 6 7 7 7 8 8 8 9 9 10 10 12 13 13 13 14 14 14 15 15 15 16 17 17 18 18 19 19 20 21 21 21 22 22 22 23 23 24 24 25 26 27 27 28 28 29 11 12 7 11 16 16 25 25 29 8 9 30 12 31 32 10 17 11 18 13 14 33 34 15 35 36 21 22 37 23 19 38 20 39 20 40 41 42 43 44 45 46 47 24 48 26 49 26 27 28 50 29 51 1.7158 1.2184 1.2299 1.4749 1.4062 1.3913 1.3581 1.3396 1.3394 1.3538 1.5179 1.5012 1.0955 1.52 1.0968 1.0957 1.3902 1.3848 1.4649 1.3828 1.5218 1.529 1.0953 1.0922 1.5395 1.0977 1.0982 1.5306 1.5293 1.0974 1.3815 1.3985 1.0847 1.3953 1.0838 1.4056 1.0868 1.0867 1.0959 1.0942 1.0954 1.0953 1.095 1.0949 1.3843 1.0829 1.4021 1.0874 1.4056 1.4021 1.3843 1.0874 1.3776 1.084 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 11 16 25 4 4 4 8 8 9 7 7 7 12 12 31 7 7 10 9 9 11 2 2 4 3 3 8 12 12 12 14 14 33 13 13 13 15 15 35 14 14 14 21 21 22 4 4 5 9 9 19 10 10 20 17 17 20 18 18 19 15 15 15 42 42 43 15 15 15 45 45 46 16 16 24 23 23 26 5 5 6 24 24 25 26 26 28 27 27 29 1 1 6 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 11 16 16 25 29 8 9 30 9 30 30 12 31 32 31 32 32 10 17 17 11 18 18 4 10 10 8 13 13 14 33 34 33 34 34 15 35 36 35 36 36 21 22 37 22 37 37 5 23 23 19 38 38 20 39 39 20 40 40 19 41 41 42 43 44 43 44 44 45 46 47 46 47 47 24 48 48 26 49 49 6 26 26 25 27 27 28 50 50 29 51 51 6 28 28 111.6082 123.5304 124.86 119.5255 119.197 112.4623 102.2686 109.6485 112.3355 111.8182 107.8152 112.7488 111.3587 110.5761 107.185 108.6288 106.0514 110.4329 129.4132 120.1524 108.6488 122.6783 128.6573 129.2896 123.8444 106.8509 122.2134 122.3076 115.477 112.5485 108.2014 106.3894 109.8912 110.8375 108.834 113.4445 109.2076 109.3535 109.086 109.3808 106.1064 109.8292 112.4404 108.6655 109.7329 108.2509 107.8087 118.7328 117.8373 123.4299 118.3647 121.2068 120.4281 117.3717 121.8318 120.7957 120.7862 119.6807 119.5331 120.6454 119.7899 119.5642 110.5985 111.8475 111.5755 106.3463 107.6881 108.557 111.2006 110.5828 110.9692 108.0 108.1335 107.8253 117.4276 123.9763 118.5899 119.9861 119.2783 120.7353 119.101 120.4524 120.4466 119.1785 121.6291 119.1923 119.983 120.7675 119.2495 117.083 120.6819 122.2351 114.6829 121.219 124.098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 16 16 16 7 7 16 16 7 7 11 11 25 25 16 16 29 29 25 25 4 4 4 9 9 9 30 30 30 4 4 8 8 30 30 7 7 31 31 32 32 7 7 17 17 7 7 10 10 9 9 18 18 9 9 11 11 3 3 3 8 8 8 12 12 12 33 33 33 34 34 34 13 13 13 35 35 35 36 36 36 14 14 14 22 22 22 37 37 37 14 14 14 21 21 21 37 37 37 4 4 5 5 9 9 38 38 10 10 39 39 17 17 40 40 16 16 48 48 23 23 49 49 5 5 6 6 24 24 25 25 26 26 50 50 27 27 51 51 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 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 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 7 7 7 7 7 7 11 11 11 11 16 16 16 16 16 16 25 25 25 25 29 29 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 17 17 17 17 11 11 11 11 18 18 18 18 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 19 19 19 19 20 20 20 20 20 20 20 20 24 24 24 24 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 8 9 30 8 9 30 2 10 2 10 5 23 5 23 4 23 6 26 5 26 1 28 12 31 32 12 31 32 12 31 32 10 17 10 17 10 17 3 13 3 13 3 13 11 18 11 18 19 38 19 38 2 4 2 4 20 39 20 39 14 33 34 14 33 34 15 35 36 15 35 36 15 35 36 21 22 37 21 22 37 21 22 37 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 24 48 24 48 20 40 20 40 19 41 19 41 18 41 18 41 26 49 26 49 25 27 25 27 24 27 24 27 28 50 28 50 29 51 29 51 1 6 1 6 -116.2889 4.4247 118.6357 64.12 -175.1664 -60.9554 177.981 -3.4112 -2.4344 176.1734 -150.4547 29.5388 30.0086 -149.9979 179.9818 -0.0113 179.9756 0.0043 -179.9431 0.0282 -179.9757 0.0031 54.3167 174.8465 -67.5128 -60.4203 60.1094 177.7502 178.196 -61.2742 56.3665 -3.8694 176.5664 116.932 -62.6322 -119.4209 61.015 61.7268 -118.7791 -61.1654 118.3287 -175.3498 4.1443 2.0422 -179.2811 -178.3472 0.3294 179.1695 -0.5874 -0.3582 179.8849 179.4992 0.7965 0.9257 -177.7771 -0.0273 -179.7139 178.367 -1.3197 -2.2858 119.3371 -123.8594 178.2206 -60.1565 56.647 -176.8876 61.2082 -54.4969 62.4551 -59.4491 -175.1542 -57.8795 -179.7837 64.5112 57.1529 179.6493 -61.0903 179.1248 -58.3788 60.8817 -65.2227 57.2737 176.5342 171.8482 -69.8172 52.0026 47.7617 166.0963 -72.0838 -69.6524 48.6822 170.5021 -61.7352 58.2459 177.8565 60.8155 -179.2034 -59.5928 178.5055 -61.5134 58.0972 -179.9688 0.9492 0.0244 -179.0576 0.1036 -179.8438 179.8625 -0.0849 -0.2317 -179.9795 179.4583 -0.2895 0.1964 179.9447 -179.8562 -0.1079 -0.0305 -179.8018 179.1025 -0.6688 0.0247 -179.9205 179.7926 -0.1526 -0.0112 179.9354 -179.982 -0.0355 179.9569 -0.035 0.0118 -179.9802 0.0175 179.9886 -179.9904 -0.0193 179.9515 -0.0261 -0.0191 -179.9967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 300 306 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 51 51 51 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= 24753 NPrTT= 125924 LenC2= 20747 LenP2D= 63315. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 342 RedAO= T EigKep= 5.73D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 300 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00179 0.00273 0.00326 0.00358 0.00381 0.00591 0.00786 0.01033 0.01507 0.01539 0.01595 0.01654 0.01930 0.02056 0.02081 0.02086 0.02091 0.02097 0.02160 0.02184 0.02197 0.02207 0.02220 0.02237 0.02254 0.02302 0.02309 0.02331 0.02339 0.02360 0.02385 0.02509 0.02673 0.03502 0.03536 0.03619 0.03721 0.04659 0.04747 0.04925 0.04994 0.05012 0.05316 0.05374 0.05462 0.05556 0.05582 0.05634 0.05996 0.07137 0.08475 0.09240 0.09868 0.12212 0.12955 0.13191 0.14820 0.15845 0.15927 0.15981 0.15997 0.15998 0.15999 0.16000 0.16004 0.16005 0.16017 0.16023 0.16047 0.16177 0.16923 0.17160 0.17522 0.19691 0.21317 0.21915 0.22003 0.22434 0.22631 0.22852 0.23047 0.23714 0.24302 0.24513 0.24579 0.24908 0.24969 0.24995 0.25009 0.25180 0.25448 0.27288 0.28349 0.28921 0.29392 0.29589 0.29805 0.30340 0.30556 0.31038 0.31177 0.33875 0.33880 0.33917 0.33973 0.34044 0.34114 0.34151 0.34157 0.34191 0.34206 0.34245 0.34249 0.34413 0.34466 0.35054 0.35117 0.35131 0.35189 0.35208 0.35446 0.35517 0.35548 0.35710 0.35807 0.38623 0.39772 0.40615 0.42649 0.42970 0.43793 0.44469 0.45324 0.46221 0.46482 0.46896 0.47082 0.47542 0.48033 0.48353 0.49347 0.52290 0.52912 0.55654 0.56319 0.90677 0.95821 RFO step: Lambda=-1.18546144D-08. 1 2 0.00042351 0.00000008 0.00000005 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 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 3.46138 2.36621 2.38343 2.81980 2.72251 2.67562 2.54947 2.59956 2.62168 2.49356 2.95678 2.87911 2.09856 2.91332 2.08823 2.09162 2.66757 2.65639 2.81495 2.66225 2.87496 2.90802 2.10434 2.09616 2.93287 2.09298 2.09429 2.92667 2.92465 2.10269 2.72135 2.67595 2.06868 2.66882 2.06872 2.68334 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0.02294 0.03390 3.12289 -2.37594 0.76453 0.81121 -2.33151 -3.09775 0.04501 -3.14045 -0.02518 3.13562 0.01992 -3.13711 0.00211 1.18727 -3.01499 -0.97518 -0.85199 1.22893 -3.01444 -2.98270 -0.90178 1.13803 0.00861 -3.13401 2.15728 -0.98533 -2.02413 1.11644 1.66064 -1.48740 -0.41672 2.71843 -2.48251 0.65264 0.00476 3.13247 -3.13591 -0.00820 -3.13374 0.02732 0.00673 -3.11539 3.07059 -0.01662 -0.05603 3.13994 0.00450 -3.13871 3.12955 -0.01365 -0.04774 2.09730 -2.23063 3.10056 -1.03758 0.91767 3.06539 0.92809 -1.08470 0.94744 -1.18985 3.08054 -1.06006 3.08583 1.07303 1.11157 -3.01441 -0.96590 -3.04093 -0.88373 1.16478 -1.02133 1.13588 -3.09880 3.10583 -1.07875 1.02733 0.95462 3.05323 -1.12388 -1.10214 0.99647 3.10255 -1.09294 0.99916 3.10502 1.08276 -3.10832 -1.00246 -3.14138 -1.04928 1.05658 3.10981 0.00649 -0.03298 -3.13631 -0.00200 -3.13447 3.12038 -0.01209 0.00032 3.13668 -3.13963 -0.00327 -0.00153 -3.13792 3.13095 -0.00544 -0.00023 -3.12319 3.10269 -0.02027 0.01790 -3.12992 3.14102 -0.00680 -0.00573 -3.14146 3.10839 -0.02735 -3.12250 0.01883 0.01282 -3.12903 0.00732 -3.13857 -3.13401 0.00328 3.12322 -0.01602 -0.01416 3.12978 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000004 0.001962 0.000424 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.112506e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 1 2 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 10 10 12 13 13 13 14 14 14 15 15 15 16 17 17 18 18 19 19 20 21 21 21 22 22 22 23 23 24 24 25 26 27 27 28 28 29 11 12 7 11 16 16 25 25 29 8 9 30 12 31 32 10 17 11 18 13 14 33 34 15 35 36 21 22 37 23 19 38 20 39 20 40 41 42 43 44 45 46 47 24 48 26 49 26 27 28 50 29 51 1.8317 1.2521 1.2613 1.4922 1.4407 1.4159 1.3491 1.3756 1.3873 1.3195 1.5647 1.5236 1.1105 1.5417 1.105 1.1068 1.4116 1.4057 1.4896 1.4088 1.5214 1.5389 1.1136 1.1092 1.552 1.1076 1.1083 1.5487 1.5477 1.1127 1.4401 1.4161 1.0947 1.4123 1.0947 1.42 1.0955 1.0952 1.106 1.1046 1.1079 1.1074 1.1066 1.1059 1.3919 1.0937 1.4311 1.096 1.4509 1.4317 1.3945 1.0958 1.4321 1.0918 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 11 16 25 4 4 4 8 8 9 7 7 7 12 12 31 7 7 10 9 9 11 2 2 4 3 3 8 12 12 12 14 14 33 13 13 13 15 15 35 14 14 14 21 21 22 4 4 5 9 9 19 10 10 20 17 17 20 18 18 19 15 15 15 42 42 43 15 15 15 45 45 46 16 16 24 23 23 26 5 5 6 24 24 25 26 26 28 27 27 29 1 1 6 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 11 16 16 25 29 8 9 30 9 30 30 12 31 32 31 32 32 10 17 17 11 18 18 4 10 10 8 13 13 14 33 34 33 34 34 15 35 36 35 36 36 21 22 37 22 37 37 5 23 23 19 38 38 20 39 39 20 40 40 19 41 41 42 43 44 43 44 44 45 46 47 46 47 47 24 48 48 26 49 49 6 26 26 25 27 27 28 50 50 29 51 51 6 28 28 112.9249 122.6429 124.3873 118.1377 117.9388 113.3938 102.1345 109.7695 114.7399 106.8627 109.8898 114.2988 107.2674 108.3086 107.6284 110.6907 108.4533 109.9333 129.4976 120.5691 110.1646 121.8114 128.0185 126.3111 128.7823 104.8271 119.3199 123.0726 117.6065 114.6163 107.4205 108.5468 110.2752 111.2654 104.1255 113.4587 108.9651 109.2683 109.6469 109.289 105.9377 112.3865 109.9392 107.8597 110.5541 108.0774 107.8653 116.9105 119.7116 123.3779 118.1151 121.5668 120.3087 117.8559 120.1186 122.0254 121.1551 119.4497 119.3932 120.4919 119.9957 119.5117 110.7248 112.9882 110.3629 107.1821 107.647 107.7203 110.5237 111.5074 111.127 107.7809 107.6656 108.082 118.8116 120.0652 121.0859 119.5388 120.641 119.8115 116.5107 122.4867 120.9853 117.6015 124.076 118.3215 119.7669 119.8639 120.3692 116.9135 122.5403 120.5457 117.429 116.5161 126.0548 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 16 16 16 7 7 16 16 7 7 11 11 25 25 16 16 29 29 25 25 4 4 4 9 9 9 30 30 30 4 4 8 8 30 30 7 7 31 31 32 32 7 7 17 17 7 7 10 10 9 9 18 18 9 9 11 11 3 3 3 8 8 8 12 12 12 33 33 33 34 34 34 13 13 13 35 35 35 36 36 36 14 14 14 22 22 22 37 37 37 14 14 14 21 21 21 37 37 37 4 4 5 5 9 9 38 38 10 10 39 39 17 17 40 40 16 16 48 48 23 23 49 49 5 5 6 6 24 24 25 25 26 26 50 50 27 27 51 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 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 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 7 7 7 7 7 7 11 11 11 11 16 16 16 16 16 16 25 25 25 25 29 29 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 17 17 17 17 11 11 11 11 18 18 18 18 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 19 19 19 19 20 20 20 20 20 20 20 20 24 24 24 24 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 8 9 30 8 9 30 2 10 2 10 5 23 5 23 4 23 6 26 5 26 1 28 12 31 32 12 31 32 12 31 32 10 17 10 17 10 17 3 13 3 13 3 13 11 18 11 18 19 38 19 38 2 4 2 4 20 39 20 39 14 33 34 14 33 34 15 35 36 15 35 36 15 35 36 21 22 37 21 22 37 21 22 37 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 24 48 24 48 20 40 20 40 19 41 19 41 18 41 18 41 26 49 26 49 25 27 25 27 24 27 24 27 28 50 28 50 29 51 29 51 1 6 1 -125.1546 -1.1389 115.4164 57.1857 -178.7987 -62.2433 -175.6686 1.3126 1.9434 178.9246 -136.1332 43.8165 46.4789 -133.5714 -177.4784 2.5739 -179.9338 -1.4388 179.6602 1.1409 -179.7345 0.1188 68.0111 -172.7598 -55.8877 -48.8304 70.3987 -172.7293 -170.9099 -51.6808 65.1913 0.4973 -179.563 123.6068 -56.4536 -115.9711 63.9686 95.1467 -85.2161 -23.8788 155.7583 -142.2409 37.3963 0.2675 179.4745 -179.6784 -0.4715 -179.5467 1.5673 0.3874 -178.4986 175.9311 -0.9482 -3.2134 179.9072 0.2587 -179.8346 179.3137 -0.7795 -2.7281 120.1777 -127.7942 177.6495 -59.4448 52.5834 175.6631 53.2051 -62.1174 54.3092 -68.1488 176.5287 -60.7117 176.8303 61.5078 63.6913 -172.7121 -55.3408 -174.2289 -50.6323 66.7389 -58.5166 65.08 -177.5488 177.943 -61.8179 58.8542 54.6901 174.9292 -64.3987 -63.1523 57.0868 177.7589 -62.6204 57.2473 177.9054 62.0396 -178.0928 -57.4346 -179.9881 -60.1205 60.5377 178.1698 0.3651 -1.8839 -179.6886 -0.1157 -179.5937 178.7849 -0.6931 0.0176 179.7177 -179.8873 -0.1871 -0.0868 -179.7884 179.3914 -0.3102 -0.0186 -178.9438 177.7629 -1.1624 1.0301 -179.3282 179.9644 -0.3939 -0.3319 -179.9948 178.0972 -1.5657 -178.9036 1.0795 0.7357 -179.2812 0.4156 -179.8305 -179.5675 0.1864 178.941 -0.9136 -0.8181 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 385.7179999999997 AuxInfo=1/0/N:21,22,19,20,17,18,14,27,24,13,28,23,8,15,26,12,9,10,7,29,16,25,11,1,6,5,4,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3,25.2,26.2,28.1,29.1/rA:51ClO1O1NN2N2CCC3C3C3C3CCCC3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s7;s7;s9;s2s4s10;s3s8;s12;s13;s14;s4s5;s9;s10;s17;s18s19;s15;s15;s16;s23;s5s6;s24s25;s26;s27;s1s6s28;s7;s8;s8;s13;s13;s14;s14;s15;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s24;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2252551 0.0992685 0.0832959 -14.00065 -10.00045 -9.99828 -9.99777 -9.99197 -9.98045 -9.97632 -9.94308 -9.94301 -9.93780 -9.93521 -9.93393 -9.92373 -9.92330 -9.91478 -9.91407 -9.91037 -9.91008 -9.90970 -9.89834 -9.88739 -9.87761 -9.86570 -9.86166 -9.19230 -7.01758 -7.00469 -7.00310 -0.97728 -0.97340 -0.93144 -0.91002 -0.87164 -0.81064 -0.79640 -0.78721 -0.75042 -0.74273 -0.73591 -0.72535 -0.69658 -0.69482 -0.67773 -0.63632 -0.63220 -0.60815 -0.60275 -0.58971 -0.57797 -0.57460 -0.55219 -0.53463 -0.51126 -0.50012 -0.49466 -0.49123 -0.48568 -0.46565 -0.46174 -0.45302 -0.44506 -0.43642 -0.42382 -0.42111 -0.41779 -0.41404 -0.40480 -0.39930 -0.39347 -0.39154 -0.38922 -0.38824 -0.37792 -0.37668 -0.36483 -0.36285 -0.35756 -0.35412 -0.34835 -0.34209 -0.33296 -0.32579 -0.32493 -0.32241 -0.31486 -0.30975 -0.30606 -0.30475 -0.30197 -0.27701 -0.27408 -0.26817 -0.26652 -0.26592 -0.23965 -0.23865 -0.23578 -0.23186 -0.22008 -0.21608 -0.20095 -0.19021 -0.11304 -0.07582 -0.06749 -0.05637 -0.04444 -0.04174 0.01166 0.02501 0.02889 0.06297 0.07587 0.07920 0.09010 0.09370 0.09476 0.09989 0.10392 0.10740 0.11611 0.12001 0.12138 0.12474 0.12918 0.13112 0.13630 0.14338 0.14493 0.15036 0.15365 0.15980 0.16606 0.16651 0.16825 0.17328 0.17581 0.18711 0.18989 0.19018 0.19813 0.20391 0.20549 0.21172 0.21565 0.21818 0.22576 0.22660 0.23199 0.23350 0.23750 0.24121 0.24680 0.25090 0.25409 0.25897 0.26982 0.27332 0.27739 0.27993 0.28705 0.29062 0.29319 0.29765 0.29867 0.30480 0.30590 0.31072 0.31709 0.32381 0.32564 0.33050 0.33380 0.33951 0.34435 0.34721 0.35223 0.35543 0.36048 0.36196 0.36462 0.36723 0.37304 0.37986 0.38226 0.38243 0.38423 0.38820 0.39188 0.39600 0.39940 0.40655 0.40986 0.41600 0.42554 0.42883 0.43607 0.44051 0.44883 0.45054 0.45926 0.46665 0.46765 0.47562 0.48348 0.48917 0.49354 0.49776 0.50540 0.50647 0.52108 0.52890 0.53521 0.53797 0.54856 0.55127 0.55793 0.57039 0.57823 0.58257 0.58820 0.59717 0.60756 0.61549 0.62883 0.63346 0.64290 0.64839 0.66148 0.66808 0.67320 0.68383 0.69113 0.69396 0.70116 0.70284 0.70785 0.71139 0.72281 0.73869 0.75857 0.76653 0.77366 0.79165 0.80570 0.81179 0.83876 0.84739 0.85856 0.87531 0.88041 0.88387 0.89962 0.90498 0.92213 0.93122 0.94151 0.94547 0.95347 0.96077 0.97353 0.98256 0.98837 1.00222 1.00479 1.01806 1.02522 1.02803 1.04388 1.05439 1.05677 1.06963 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 0.3539 -2.4356 -9.2935 9.6138 -154.6819 -173.6250 -171.8657 0.7302 11.3387 7.8159 12.0423 -6.9008 -5.1415 0.7302 11.3387 7.8159 150.5787 -52.0775 -70.1163 7.3411 -90.5854 -59.4685 78.3515 -24.6624 -35.1220 -20.5425 -10283.6793 -4685.1973 -1802.5078 134.4599 589.1295 74.1973 -30.5313 315.4840 16.6175 -2724.3355 -2086.0697 -1043.5344 49.9470 99.1291 39.0537 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 385.7179999999997 AuxInfo=1/0/N:21,22,19,20,17,18,14,27,24,13,28,23,8,15,26,12,9,10,7,29,16,25,11,1,6,5,4,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3,25.2,26.2,28.1,29.1/rA:51ClO1O1NN2N2CCC3C3C3C3CCCC3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s7;s7;s9;s2s4s10;s3s8;s12;s13;s14;s4s5;s9;s10;s17;s18s19;s15;s15;s16;s23;s5s6;s24s25;s26;s27;s1s6s28;s7;s8;s8;s13;s13;s14;s14;s15;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s24;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2223995 0.0981455 0.0817887 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= 320 320 320 320 320 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 24753 NPrTT= 125924 LenC2= 20715 LenP2D= 62972. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 342 RedAO= T EigKep= 6.38D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 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= 324 324 324 324 324 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1662.12561874018 -1661.68742553916 0.438193201019 -1662.27721096434 -0.589785425189 -1662.33056269893 -0.053351734581 -1662.69770259113 -0.367139892208 -1662.70775167921 -0.010049088071 -1662.72307755100 -0.015325871796 -1662.72499245755 -0.001914906549 -1662.72544065514 -0.000448197587 -1662.72550773007 -0.000067074938 -1662.72551761766 -0.000009887586 -1662.72585843007 -0.000340812407 -1662.72585866689 -0.000000236823 -1662.72585918703 -0.000000520141 -1662.72585958863 -0.000000401599 -1662.72585964236 -0.000000053733 -1662.72585964827 -0.000000005910 -1662.72585964846 -0.000000000191 -1662.72585964850 -0.000000000033 -1662.72585964851 -0.000000000013 -1662.72585965 20 1.657630989175e+03 -9.620306794811e+03 3.436837323225e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1740667495. IVT= 374332 IEndB= 374332 NGot= 2818572288 MDV= 1098081426 LenX= 1098081426 LenY= 1097964021 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= 58653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.39228629e-01 -9.58227450e-01 -3.65633459e+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 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.033107546 0.014989241 0.030888064 -0.033511227 -0.006987615 0.044962064 0.032080229 0.008729423 0.021647634 -0.003000129 0.005836303 -0.000562063 0.040860473 0.009247924 0.007708380 -0.032741747 0.012955019 0.025816125 0.007689598 -0.011368145 0.001610292 -0.007048436 0.006680489 -0.014491613 0.004777178 -0.000382442 -0.000467649 -0.006909824 -0.001449401 -0.010411784 0.024925514 0.005478680 -0.002699826 -0.029099127 0.002133015 -0.016081950 0.011049114 0.004223491 0.009357324 -0.000685878 0.005609980 -0.000419266 -0.002096220 -0.006687224 0.003409850 -0.001072280 0.017699108 0.034716604 0.004629740 0.000026754 -0.011712978 0.005192330 -0.000667025 0.011614672 0.008258595 -0.000038562 -0.000587126 0.009640875 0.000312522 0.004511033 -0.007663805 0.001631677 -0.001855756 0.004986861 0.001685652 -0.001588074 -0.020032170 -0.017001138 -0.037053531 0.010842555 -0.006304571 -0.015002884 0.004504177 -0.005742540 -0.003859070 -0.012874075 -0.013174258 -0.025559860 -0.013574066 -0.003938199 -0.007694901 -0.019884311 -0.013353412 -0.025862337 0.061502748 0.007229430 0.011232010 -0.001767983 -0.003837474 -0.009476392 0.007257818 -0.003694535 -0.002718243 -0.005752620 -0.002009709 -0.003635032 -0.004448269 -0.000475273 -0.010075288 -0.008755008 -0.005327439 -0.000906949 0.006134817 0.002964896 -0.001132549 0.000844697 -0.002019207 0.005204994 -0.000938180 0.003030830 -0.008889863 0.002677042 0.000834828 -0.007721217 -0.004494106 -0.000177525 0.006404209 0.005751000 0.000241529 -0.001656353 0.004759929 0.000261058 0.003725752 -0.006161763 0.003253585 0.001678188 -0.001471446 -0.006501415 -0.003859795 0.001486258 -0.003913900 0.005277148 0.000839320 -0.002276955 0.006701896 0.005785772 0.005671340 -0.000198479 -0.005960359 0.003224060 0.000100820 0.007108981 -0.001464986 -0.001708077 -0.003835146 -0.002578492 -0.004319657 -0.000394192 -0.002795721 -0.005262476 -0.006305708 0.000216327 0.000903975 0.061502748 0.013030389 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1662.76331295745 -1662.76332582610 -0.000012868650 -1662.76332574087 0.000000085227 -1662.76332588201 -0.000000141140 -1662.76332590814 -0.000000026125 -1662.76332591160 -0.000000003463 -1662.76332591196 -0.000000000366 -1662.76332591187 0.000000000093 -1662.76332591201 -0.000000000136 -1662.76332591 9 1.655551320653e+03 -9.536608345828e+03 3.396138099590e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1740667495. IVT= 374332 IEndB= 374332 NGot= 2818572288 MDV= 1098081426 LenX= 1098081426 LenY= 1097964021 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= 58653 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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-100.707372 -18.757113 -18.749041 -14.055443 -14.026469 -14.020376 -10.014048 -10.013452 -10.008315 -10.000359 -9.991281 -9.985129 -9.957878 -9.956296 -9.956243 -9.949711 -9.948934 -9.937689 -9.928787 -9.927126 -9.926267 -9.925805 -9.924317 -9.922882 -9.895741 -9.885413 -9.877351 -9.865247 -9.854059 -9.186321 -7.011992 -6.998856 -6.997698 -0.965218 -0.952127 -0.928728 -0.903605 -0.867684 -0.800914 -0.787408 -0.779070 -0.743892 -0.741042 -0.725814 -0.718043 -0.694188 -0.693355 -0.669522 -0.634333 -0.626629 -0.612821 -0.590438 -0.589905 -0.578080 -0.570307 -0.552329 -0.536499 -0.510497 -0.497708 -0.491958 -0.486391 -0.479641 -0.463114 -0.459100 -0.449479 -0.441153 -0.437064 -0.421270 -0.415505 -0.414640 -0.408010 -0.405289 -0.402679 -0.395761 -0.389507 -0.387295 -0.377756 -0.373444 -0.369246 -0.366197 -0.359678 -0.357491 -0.356776 -0.346754 -0.334778 -0.333493 -0.329706 -0.319621 -0.318034 -0.314135 -0.311743 -0.297948 -0.297440 -0.291325 -0.273894 -0.267600 -0.264354 -0.261268 -0.259101 -0.250208 -0.247303 -0.243269 -0.241228 -0.230973 -0.224735 -0.210627 -0.199809 -0.119092 -0.090364 -0.077092 -0.068662 -0.057460 -0.055173 -0.022737 -0.003840 0.009121 0.061226 0.072596 0.080528 0.082060 0.086613 0.089764 0.092263 0.098413 0.100335 0.107875 0.112465 0.120463 0.121542 0.123204 0.127591 0.130617 0.135227 0.139387 0.144870 0.147551 0.153442 0.158261 0.160119 0.166176 0.168214 0.173451 0.177948 0.181631 0.185226 0.188159 0.194342 0.202554 0.206790 0.211642 0.212429 0.218338 0.221845 0.225165 0.226766 0.228078 0.232479 0.237151 0.239122 0.248587 0.251816 0.253496 0.265450 0.268425 0.269994 0.275423 0.284052 0.287739 0.290771 0.293132 0.296625 0.300177 0.304026 0.309723 0.314860 0.316702 0.321962 0.324793 0.328298 0.330876 0.336911 0.339380 0.341478 0.345610 0.350441 0.354114 0.357854 0.361280 0.365234 0.367682 0.373991 0.375598 0.378684 0.383904 0.387161 0.391353 0.395958 0.399589 0.402608 0.413096 0.418908 0.424259 0.427007 0.431053 0.440533 0.445026 0.451285 0.457908 0.462357 0.464746 0.471019 0.483404 0.484863 0.487944 0.493131 0.498422 0.504091 0.511299 0.522825 0.530777 0.533598 0.545841 0.550166 0.556843 0.565841 0.581638 0.586695 0.590226 0.593351 0.605054 0.606540 0.611372 0.625047 0.644320 0.662811 0.667488 0.676876 0.678677 0.683686 0.696324 0.701267 0.708956 0.710898 0.724104 0.730068 0.741039 0.745406 0.757971 0.761263 0.785583 0.797801 0.820710 0.833378 0.843120 0.852174 0.873325 0.877025 0.885297 0.899891 0.904309 0.912920 0.923168 0.928560 0.941042 0.946357 0.949751 0.963971 0.979206 0.990776 0.997681 1.002348 1.010742 1.028569 1.034787 1.039015 1.048713 1.062875 1.071039 1.077149 1.098838 1.112850 1.115390 1.134478 1.141185 1.155750 1.164917 1.171413 1.183841 1.190823 1.197242 1.204871 1.227816 1.239349 1.247990 1.277922 1.290215 1.320051 1.332603 1.348288 1.377497 1.409976 1.438631 1.452277 1.468691 1.505098 1.550176 1.585292 1.713605 1.724475 5.870596 5.895511 5.906679 8.814826 22.261672 22.330664 22.416283 22.457848 22.472131 22.494598 22.531032 22.541100 22.568254 22.570187 22.585740 22.614525 22.621669 22.637616 22.641570 22.664875 22.677373 22.691076 22.693486 22.695012 22.717833 22.727305 22.783670 31.513751 31.549287 31.581452 41.546923 41.562231 217.717450 137.016826 29.116776 29.116833 22.044337 22.044321 22.043774 15.955504 15.956441 15.956004 15.954301 15.956307 15.958506 15.953385 15.953887 15.954768 15.954650 15.953746 15.951998 15.950983 15.954906 15.954539 15.956054 15.954525 15.956110 15.954707 15.960202 15.957649 15.957082 15.956894 21.398167 20.479134 20.497013 20.498141 2.365647 2.633025 1.937663 2.018250 1.888755 1.624424 1.678121 2.512660 1.736271 1.692901 1.564578 1.478161 1.793603 1.743251 1.477568 1.696404 1.647253 1.775033 1.396715 1.597610 1.524488 1.455726 1.507547 1.563068 1.672466 1.276067 1.460810 1.332463 1.244996 1.469483 1.523038 1.358451 1.392866 1.352836 1.401303 1.151324 1.362073 1.380906 1.084649 1.407084 1.421033 1.611764 1.447738 1.236919 1.522222 1.255470 1.824689 1.610875 1.383361 1.440244 1.398391 1.384786 1.261622 1.505313 1.273893 1.408357 1.236420 1.386645 1.277788 1.644714 1.246402 2.402268 1.466015 1.340554 1.337415 1.120182 1.877945 1.965468 1.281252 1.339766 1.978596 1.874384 2.313412 2.291752 1.673693 1.649367 1.704157 1.970243 1.583654 1.561031 2.837453 1.825489 1.899253 1.310433 1.425322 1.527160 1.311329 1.539579 1.599190 1.646261 1.169191 1.504960 1.290847 1.447134 1.268986 1.168545 1.243505 1.309381 1.436834 1.224402 1.462577 1.240733 1.244887 1.335524 1.689819 1.411242 1.472457 1.724524 1.278834 1.343582 1.426385 1.203600 1.390135 1.252056 1.281136 1.382862 1.304564 1.446153 1.252923 1.340552 1.547253 1.474859 1.288672 1.430060 1.360088 1.517989 1.726068 1.592400 1.485126 1.457064 1.613540 1.646176 1.684020 1.447405 1.840082 1.686872 1.614193 1.750416 1.630562 1.564434 1.649219 2.047257 1.467795 1.700566 1.708480 1.855817 1.631559 1.819983 2.294102 1.796389 1.685296 1.770174 2.139705 1.664750 1.549837 1.898045 1.857664 1.713051 1.738380 1.538695 1.602984 2.104749 1.973567 1.570930 1.947562 1.909503 1.957347 2.088174 1.918893 2.041996 2.400161 2.226887 1.967301 1.980451 2.355008 2.116909 2.050678 2.207539 2.078461 2.527357 2.585360 2.346694 2.224572 2.216455 2.261377 2.372045 2.055048 2.200126 2.097170 2.683679 2.229566 1.980857 2.038425 2.801099 2.602998 2.811379 2.225466 2.350111 3.154973 2.087883 2.044760 2.409449 2.394933 2.255823 2.185534 2.802654 2.358174 2.506844 2.460336 2.278694 2.506213 2.415905 2.242882 2.555114 2.543456 2.055225 2.467485 2.566509 2.511671 2.530366 2.692758 2.739470 2.738656 2.806033 2.651831 2.817779 2.787795 2.786408 2.827586 2.769851 2.847860 2.874775 2.951670 2.866001 3.042257 2.931241 3.018822 2.848781 3.034345 2.893873 2.891199 2.952264 2.896322 2.934985 2.667448 2.948391 3.090301 2.895598 2.794128 2.829576 2.685174 2.655172 2.690586 2.804316 2.756699 2.589841 2.891388 2.787532 2.823053 2.727281 3.045474 2.765368 2.766392 2.864116 2.856169 2.925646 3.032254 3.090367 2.899951 3.745153 2.915553 3.131547 4.106010 4.220676 5.143519 5.126409 16.518735 16.520555 16.576547 34.864143 57.409169 57.410156 57.407588 57.416439 57.411809 57.408858 57.400796 57.413503 57.400979 57.400420 57.404456 57.406984 57.400553 57.382534 57.402396 57.398267 57.396738 57.392286 57.378860 57.391454 57.385300 57.386027 57.387508 80.068022 80.072336 80.070181 105.843359 105.842789 561.933942 1.655551320653D+03 PT15357.100S 2017-07-16T06:00:25.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 0.74383 1.22402 0.97470 1.00930 1.09514 0.90696 1.79686 1.79931 1.79254 0.22711 0.22754 0.22759 0.85601 0.88030 0.79976 0.78214 0.88925 0.71686 1.13247 0.85918 0.97651 0.83726 1.29505 1.00382 1.09971 0.37215 0.34871 0.23106 1.13250 0.85914 0.97669 0.85899 1.14384 1.20834 1.03407 0.27281 0.38318 0.29446 1.15912 0.83093 0.81628 0.74000 0.97020 1.16970 0.97387 0.09836 0.43369 0.07283 1.15963 0.83029 0.88050 0.75352 0.95266 0.91574 1.09455 -0.17018 0.25960 0.22041 1.15966 0.83033 0.88372 0.73239 0.94345 0.91518 1.09795 -0.18620 0.25596 0.22827 1.17427 0.81395 0.72925 0.62868 0.83512 0.92434 0.87262 0.04522 0.16466 0.05757 1.17419 0.81403 0.72508 0.66800 0.94852 0.86408 0.90286 0.25167 0.04099 0.16989 1.17428 0.81368 0.75407 0.39801 0.92453 0.77931 0.92626 -0.12570 0.18213 -0.22234 1.17424 0.81366 0.75352 0.45684 0.92346 0.79926 0.93724 0.01464 0.21833 -0.18546 1.17442 0.81376 0.79151 0.18966 0.92675 0.76094 0.85345 0.13945 0.16132 0.14720 1.17463 0.81375 0.79118 0.35637 0.86490 0.84642 0.74745 0.03821 0.06417 0.07364 1.17421 0.81406 0.72607 0.65213 0.89076 0.90413 0.91110 0.15397 0.14325 0.18479 1.17426 0.81420 0.72464 0.61618 0.89426 0.87542 0.90613 0.10993 0.10185 0.17393 1.17431 0.81416 0.72514 0.52646 0.85947 0.86669 0.89743 0.03710 0.02108 0.09202 1.17429 0.81406 0.77320 0.26036 0.85474 0.82828 0.91251 -0.10737 0.17512 0.14176 1.17431 0.81401 0.75033 0.53334 0.92619 0.77642 0.94681 0.03369 0.22991 0.22457 1.17434 0.81396 0.75489 0.54873 0.92621 0.74477 0.96532 0.05963 0.21086 0.18100 1.17440 0.81410 0.75876 0.51102 0.94513 0.74825 0.92128 0.14890 0.23518 -0.02581 1.17438 0.81411 0.75654 0.52127 0.93703 0.75599 0.92807 0.06317 0.23954 0.02828 1.17422 0.81430 0.72562 0.69538 0.89511 0.90670 0.92160 0.18184 0.16588 0.23999 1.17423 0.81428 0.72708 0.68513 0.92203 0.89366 0.90456 0.23020 0.18073 0.19638 1.17425 0.81401 0.75094 0.50458 0.95032 0.81334 0.90981 0.06403 0.20719 0.13972 1.17436 0.81393 0.75459 0.56714 0.94034 0.77989 0.90663 0.02896 0.20676 0.15747 1.17422 0.81387 0.77528 0.31120 0.90376 0.83289 0.89851 0.09963 0.23002 0.29407 1.17422 0.81388 0.76117 0.35140 0.94111 0.82702 0.90774 -0.21440 0.14223 -0.10225 1.17437 0.81397 0.75858 0.53777 0.93428 0.77994 0.91136 0.03518 0.20654 0.15302 1.17430 0.81408 0.75358 0.48610 0.96451 0.80979 0.88466 0.17191 0.15194 -0.06509 1.17434 0.81405 0.76429 0.56479 0.88466 0.83157 0.87489 0.07837 0.21395 0.14042 0.51846 0.22252 0.50987 0.23961 0.51802 0.23085 0.51321 0.25132 0.51435 0.21178 0.51731 0.27150 0.51401 0.25843 0.52327 0.28842 0.52165 0.23893 0.51572 0.20844 0.51959 0.24757 0.51935 0.24447 0.51555 0.27460 0.51930 0.27543 0.51186 0.24914 0.51397 0.26716 0.51621 0.27120 0.51570 0.27085 0.51963 0.22557 0.51886 0.23457 0.51819 0.23211 0.51402 0.22183 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 Cl O O N N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.050781 -0.155914 -0.164035 -0.264991 0.103312 0.139277 -0.245685 -0.559308 0.395759 0.094263 0.041541 0.229264 -0.554455 -0.390813 -0.013873 0.173050 -0.409571 -0.379706 -0.231205 -0.218379 -0.720638 -0.728289 -0.328203 -0.330083 -0.333449 0.397880 -0.305010 -0.145779 -0.341331 0.259019 0.250516 0.251134 0.235468 0.273866 0.211198 0.227557 0.188312 0.239419 0.275839 0.232837 0.236176 0.209850 0.205268 0.239002 0.218869 0.212590 0.213441 0.254797 0.246574 0.249700 0.264156 0.00000 -14.02038 -10.01405 -10.01345 -10.00831 -10.00036 -9.99128 -9.98513 -9.95788 -9.95630 -9.95624 -9.94971 -9.94893 -9.93769 -9.92879 -9.92713 -9.92627 -9.92581 -9.92432 -9.92288 -9.89574 -9.88541 -9.87735 -9.86525 -9.85406 -9.18632 -7.01199 -6.99886 -6.99770 -0.96522 -0.95213 -0.92873 -0.90361 -0.86768 -0.80091 -0.78741 -0.77907 -0.74389 -0.74104 -0.72581 -0.71804 -0.69419 -0.69335 -0.66952 -0.63433 -0.62663 -0.61282 -0.59044 -0.58990 -0.57808 -0.57031 -0.55233 -0.53650 -0.51050 -0.49771 -0.49196 -0.48639 -0.47964 -0.46311 -0.45910 -0.44948 -0.44115 -0.43706 -0.42127 -0.41551 -0.41464 -0.40801 -0.40529 -0.40268 -0.39576 -0.38951 -0.38730 -0.37776 -0.37344 -0.36925 -0.36620 -0.35968 -0.35749 -0.35678 -0.34675 -0.33478 -0.33349 -0.32971 -0.31962 -0.31803 -0.31413 -0.31174 -0.29795 -0.29744 -0.29132 -0.27389 -0.26760 -0.26435 -0.26127 -0.25910 -0.25021 -0.24730 -0.24327 -0.24123 -0.23097 -0.22474 -0.21063 -0.19981 -0.11909 -0.09036 -0.07709 -0.06866 -0.05746 -0.05517 -0.02274 -0.00384 0.00912 0.06123 0.07260 0.08053 0.08206 0.08661 0.08976 0.09226 0.09841 0.10033 0.10787 0.11247 0.12046 0.12154 0.12320 0.12759 0.13062 0.13523 0.13939 0.14487 0.14755 0.15344 0.15826 0.16012 0.16618 0.16821 0.17345 0.17795 0.18163 0.18523 0.18816 0.19434 0.20255 0.20679 0.21164 0.21243 0.21834 0.22185 0.22517 0.22677 0.22808 0.23248 0.23715 0.23912 0.24859 0.25182 0.25350 0.26545 0.26843 0.26999 0.27542 0.28405 0.28774 0.29077 0.29313 0.29662 0.30018 0.30403 0.30972 0.31486 0.31670 0.32196 0.32479 0.32830 0.33088 0.33691 0.33938 0.34148 0.34561 0.35044 0.35411 0.35785 0.36128 0.36523 0.36768 0.37399 0.37560 0.37868 0.38390 0.38716 0.39135 0.39596 0.39959 0.40261 0.41310 0.41891 0.42426 0.42701 0.43105 0.44053 0.44503 0.45129 0.45791 0.46236 0.46475 0.47102 0.48340 0.48486 0.48794 0.49313 0.49842 0.50409 0.51130 0.52282 0.53078 0.53360 0.54584 0.55017 0.55684 0.56584 0.58164 0.58670 0.59023 0.59335 0.60505 0.60654 0.61137 0.62505 0.64432 0.66281 0.66749 0.67688 0.67868 0.68369 0.69632 0.70127 0.70896 0.71090 0.72410 0.73007 0.74104 0.74541 0.75797 0.76126 0.78558 0.79780 0.82071 0.83338 0.84312 0.85217 0.87333 0.87703 0.88530 0.89989 0.90431 0.91292 0.92317 0.92856 0.94104 0.94636 0.94975 0.96397 0.97921 0.99078 0.99768 1.00235 1.01074 1.02857 1.03479 1.03902 1.04871 1.06288 1.07104 1.07715 1.09884 1.11285 1.11539 1.13448 1.14118 1.15575 1.16492 1.17141 1.18384 1.19082 1.19724 1.20487 1.22782 1.23935 1.24799 1.27792 1.29022 1.32005 1.33260 1.34829 1.37750 1.40998 1.43863 1.45228 1.46869 1.50510 1.55018 1.58529 1.71361 1.72448 5.87060 5.89551 5.90668 8.81483 22.26167 22.33066 22.41628 22.45785 22.47213 22.49460 22.53103 22.54110 22.56825 22.57019 22.58574 22.61452 22.62167 22.63762 22.64157 22.66487 22.67737 22.69108 22.69349 22.69501 22.71783 22.72731 22.78367 31.51375 31.54929 31.58145 41.54692 41.56223 217.71745 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 0.74385 1.22399 0.97495 1.00991 1.09369 0.91745 1.79376 1.79635 1.79704 0.22792 0.22803 0.22796 0.80957 0.83921 0.84823 0.77599 0.85011 0.86191 1.13254 0.85913 0.97897 0.85456 1.23894 1.01869 1.11341 0.35633 0.36090 0.27065 1.13255 0.85912 0.97804 0.86791 1.10952 1.21090 1.04255 0.26141 0.36383 0.37146 1.15919 0.83094 0.81265 0.76957 0.95358 1.17155 0.95479 0.11446 0.45176 0.09567 1.15973 0.83018 0.88621 0.78357 0.93575 0.98635 1.00833 -0.16012 0.25187 0.24846 1.15970 0.83031 0.88593 0.74009 0.94991 0.99360 0.99978 -0.17888 0.23560 0.24199 1.17437 0.81397 0.72878 0.64607 0.81327 0.91569 0.85941 0.07374 0.16048 0.03233 1.17428 0.81404 0.72435 0.68683 0.94047 0.85531 0.88050 0.22911 0.05018 0.15548 1.17434 0.81374 0.75135 0.46299 0.91559 0.77896 0.90801 -0.11408 0.19298 -0.23366 1.17430 0.81376 0.74885 0.50521 0.90161 0.79825 0.92721 0.00116 0.22690 -0.20565 1.17455 0.81380 0.79035 0.23956 0.90788 0.74934 0.82847 0.13112 0.16905 0.14122 1.17470 0.81375 0.79189 0.38587 0.86462 0.85511 0.70709 0.02328 0.03504 0.13613 1.17423 0.81406 0.72325 0.66388 0.87582 0.91061 0.90498 0.12559 0.13225 0.20204 1.17430 0.81420 0.72352 0.62970 0.88767 0.86072 0.90927 0.10816 0.08921 0.18302 1.17436 0.81418 0.72408 0.54522 0.86649 0.85293 0.87970 0.09322 -0.00443 0.06942 1.17436 0.81408 0.77187 0.31863 0.84442 0.84819 0.86485 -0.11148 0.13835 0.16085 1.17436 0.81403 0.75167 0.55292 0.90940 0.76556 0.94569 0.04582 0.22074 0.20210 1.17439 0.81400 0.75448 0.56449 0.91281 0.74332 0.95301 0.06475 0.21517 0.16888 1.17444 0.81413 0.75944 0.52244 0.93734 0.74502 0.91193 0.15130 0.23696 -0.03308 1.17442 0.81415 0.75646 0.53329 0.92290 0.75474 0.92419 0.05711 0.23816 0.04481 1.17425 0.81432 0.72306 0.70810 0.90929 0.91680 0.87953 0.20436 0.21063 0.17569 1.17428 0.81429 0.72542 0.69615 0.91425 0.87300 0.90961 0.23140 0.15325 0.22715 1.17435 0.81404 0.75290 0.52630 0.94284 0.83163 0.85317 0.07147 0.16192 0.15808 1.17440 0.81400 0.75546 0.56729 0.92662 0.83462 0.84591 0.01714 0.18223 0.18205 1.17435 0.81391 0.76942 0.40058 0.87609 0.84404 0.84776 0.11177 0.26594 0.24969 1.17431 0.81397 0.75761 0.40123 0.92579 0.84699 0.85119 -0.22400 0.03458 -0.01275 1.17441 0.81403 0.75852 0.54698 0.91843 0.84023 0.84638 0.03158 0.18305 0.18538 1.17438 0.81412 0.75657 0.51063 0.95958 0.82793 0.82908 0.17492 0.05055 0.03844 1.17446 0.81410 0.75955 0.60145 0.87022 0.82443 0.82822 0.05863 0.18236 0.18660 0.51208 0.24237 0.50786 0.25190 0.51038 0.26206 0.50504 0.27126 0.50313 0.19315 0.51257 0.27748 0.51148 0.27997 0.51654 0.30427 0.51468 0.24350 0.51085 0.21843 0.51496 0.25277 0.51473 0.25031 0.51100 0.28355 0.51014 0.22440 0.50947 0.29210 0.51008 0.28258 0.51188 0.27950 0.51141 0.27620 0.51366 0.24451 0.51320 0.24019 0.51286 0.23740 0.50930 0.22538 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 Cl O O N N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.019920 -0.184099 -0.197283 -0.314156 0.069682 0.141974 -0.218114 -0.510554 0.349787 0.108391 0.054665 0.212521 -0.526719 -0.379757 -0.015184 0.175891 -0.382287 -0.365293 -0.219902 -0.220211 -0.716027 -0.718794 -0.286687 -0.299704 -0.353534 0.431074 -0.298998 -0.136198 -0.300016 0.245552 0.240237 0.227555 0.223698 0.303722 0.209951 0.208558 0.179196 0.241821 0.270714 0.232273 0.234967 0.205455 0.265462 0.198436 0.207347 0.208627 0.212391 0.241824 0.246606 0.249740 0.265320 0.00000 2.44966846e-01 -2.02617947e+00 -2.67831281e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6226 -5.1500 -6.8076 8.5588 -158.5312 -176.3714 -171.7323 4.3416 19.2451 15.5894 10.3471 -7.4931 -2.8540 4.3416 19.2451 15.5894 211.9335 -136.4631 32.7767 -2.9475 -130.1442 -16.4308 73.5916 -52.7908 -7.8732 -4.2785 -10646.8228 -4803.8100 -1840.6488 132.5074 397.4538 -134.7537 -164.4766 3.1452 -190.0254 -2772.2997 -2124.2021 -1058.2547 81.4459 67.9710 -31.7136 0 -1662.7633259 4.425E-9 7.134E-6 7.692813,-5.5709328,-2.1218801,3.2278519,14.3082472,11.5903104 C01 [X(C23H22Cl1N3O2)] 0.2449668 -2.0261795 -2.6783128 @ -0.000003594 0.000000216 -0.000004644 -0.000002793 0.000002776 0.000002813 -0.000007877 -0.000006854 0.000000781 -0.000014425 -0.000004032 -0.000004607 -0.000005821 0.000006969 -0.000006775 -0.000005120 0.000004728 0.000000107 0.000014131 -0.000012300 -0.000009364 -0.000009005 0.000001241 -0.000005056 -0.000003507 0.000004219 0.000017284 0.000007874 0.000006257 -0.000006346 -0.000008621 -0.000012934 0.000011279 0.000021380 0.000012785 0.000010503 0.000004455 0.000006130 -0.000003252 0.000003534 0.000000623 0.000003391 0.000002990 0.000010096 -0.000002321 0.000001118 -0.000018339 0.000010173 0.000002998 -0.000003112 -0.000003886 -0.000010211 0.000000267 0.000009839 -0.000001052 -0.000001533 0.000012045 0.000000647 -0.000002384 0.000000722 -0.000001286 -0.000007821 0.000000997 0.000003117 -0.000004374 -0.000001843 0.000005849 0.000009373 -0.000000761 -0.000002343 0.000001457 0.000010293 0.000018462 0.000008769 0.000016894 -0.000008785 -0.000016993 -0.000035213 0.000002459 -0.000000642 -0.000009231 0.000001692 0.000003108 -0.000000735 0.000002016 0.000007864 -0.000015346 -0.000005403 0.000005456 0.000007400 0.000007441 -0.000004257 0.000001617 0.000005079 0.000006433 0.000002081 0.000000010 -0.000000584 -0.000000211 -0.000002770 -0.000004195 0.000003841 0.000000600 -0.000002007 0.000001847 -0.000006222 -0.000002631 0.000001188 0.000003680 0.000001104 -0.000004114 0.000002097 -0.000002126 0.000006986 -0.000004856 -0.000001363 0.000003437 -0.000000873 -0.000001241 0.000007269 -0.000003967 -0.000002996 0.000007993 -0.000002080 -0.000002390 -0.000000783 0.000000357 0.000003288 -0.000002923 -0.000003297 0.000002771 -0.000002562 -0.000001065 0.000004301 0.000000632 0.000002927 0.000001471 -0.000000922 -0.000000051 -0.000000580 0.000000131 -0.000002226 -0.000000995 -0.000006621 0.000003298 0.000001200 -0.000006625 -0.000000068 0.000003491 -0.000006788 -0.000000894 0.000000289 -0.000010616 385.7179999999997 AuxInfo=1/0/N:21,22,19,20,17,18,14,27,24,13,28,23,8,15,26,12,9,10,7,29,16,25,11,1,6,5,4,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3,25.2,26.2,28.1,29.1/rA:51ClO1O1NN2N2CCC3C3C3C3CCCC3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s7;s7;s9;s2s4s10;s3s8;s12;s13;s14;s4s5;s9;s10;s17;s18s19;s15;s15;s16;s23;s5s6;s24s25;s26;s27;s1s6s28;s7;s8;s8;s13;s13;s14;s14;s15;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s24;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2121 CBGUSER 000131664 EM64L-G09RevD.01 16-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C23H22ClN3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 385.7179999999997 0 1 AuxInfo=1/0/N:21,22,19,20,17,18,14,27,24,13,28,23,8,15,26,12,9,10,7,29,16,25,11,1,6,5,4,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3,25.2,26.2,28.1,29.1/rA:51ClO1O1NN2N2CCC3C3C3C3CCCC3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s7;s7;s9;s2s4s10;s3s8;s12;s13;s14;s4s5;s9;s10;s17;s18s19;s15;s15;s16;s23;s5s6;s24s25;s26;s27;s1s6s28;s7;s8;s8;s13;s13;s14;s14;s15;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s24;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32636.inp" -scrdir="/scratch/" chk=000131664-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 000131664 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 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000326 0.000065 0.104965 0.024219 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.965722e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2822.1556725334 342 796 342 107 107 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 51 51 51 1.00e+00 60 F C23H22ClN3O2 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 0 385.7179999999997 AuxInfo=1/0/N:21,22,19,20,17,18,14,27,24,13,28,23,8,15,26,12,9,10,7,29,16,25,11,1,6,5,4,3,2/E:(1,2)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3,25.2,26.2,28.1,29.1/rA:51ClO1O1NN2N2CCC3C3C3C3CCCC3C3C3C3C3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;s7;s7;s9;s2s4s10;s3s8;s12;s13;s14;s4s5;s9;s10;s17;s18s19;s15;s15;s16;s23;s5s6;s24s25;s26;s27;s1s6s28;s7;s8;s8;s13;s13;s14;s14;s15;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;s23;s24;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2223995 0.0981455 0.0817888 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= 24753 NPrTT= 125924 LenC2= 20715 LenP2D= 62972. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 342 RedAO= T EigKep= 6.38D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 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= 324 324 324 324 324 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1662.20740710543 -1661.10636818463 1.101038920798 -1662.01977706077 -0.913408876144 -1661.92255460225 0.097222458524 -1662.72481845915 -0.802263856898 -1662.71717292558 0.007645533564 -1662.74769261818 -0.030519692595 -1662.76257671431 -0.014884096132 -1662.76319396903 -0.000617254723 -1662.76324198035 -0.000048011315 -1662.76326916667 -0.000027186317 -1662.76323687083 0.000032295840 -1662.76323296156 0.000003909261 -1662.76323838549 -0.000005423924 -1662.76323827606 0.000000109433 -1662.76323849586 -0.000000219805 -1662.76323852695 -0.000000031093 -1662.76323852795 -0.000000000993 -1662.76323852806 -0.000000000117 -1662.76323852808 -0.000000000017 -1662.76323853 20 1.655551761772e+03 -9.536608987096e+03 3.396138314262e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1740668059. IVT= 374896 IEndB= 374896 NGot= 2818572288 MDV= 1098080862 LenX= 1098080862 LenY= 1097963457 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= 58653 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 2818571432 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1740308333. 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= 58653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 2.51D-14 1.00D-09 XBig12= 1.07D+03 1.82D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.51D-14 1.00D-09 XBig12= 2.21D+02 2.50D+00. 153 vectors produced by pass 2 Test12= 2.51D-14 1.00D-09 XBig12= 9.80D-01 1.61D-01. 153 vectors produced by pass 3 Test12= 2.51D-14 1.00D-09 XBig12= 9.19D-04 5.07D-03. 114 vectors produced by pass 4 Test12= 2.51D-14 1.00D-09 XBig12= 3.18D-07 3.47D-05. 18 vectors produced by pass 5 Test12= 2.51D-14 1.00D-09 XBig12= 1.94D-11 3.25D-07. 3 vectors produced by pass 6 Test12= 2.51D-14 1.00D-09 XBig12= 4.34D-15 8.13D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 747 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 301.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 449.826 -12.145 229.115 3.097 39.592 226.491 816.251 -30.589 397.692 -23.151 118.665 481.934 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6744.700S 2017-07-16T06:14:37.000+02:00 -100.70736 -18.75711 -18.74904 -14.05543 -14.02646 -14.02037 -10.01405 -10.01344 -10.00831 -10.00035 -9.99128 -9.98511 -9.95787 -9.95630 -9.95624 -9.94971 -9.94893 -9.93768 -9.92879 -9.92712 -9.92626 -9.92580 -9.92432 -9.92289 -9.89575 -9.88542 -9.87736 -9.86525 -9.85405 -9.18631 -7.01198 -6.99885 -6.99768 -0.96522 -0.95213 -0.92872 -0.90360 -0.86768 -0.80091 -0.78741 -0.77907 -0.74389 -0.74104 -0.72582 -0.71805 -0.69419 -0.69335 -0.66952 -0.63433 -0.62663 -0.61282 -0.59044 -0.58990 -0.57808 -0.57031 -0.55233 -0.53650 -0.51049 -0.49771 -0.49196 -0.48639 -0.47964 -0.46311 -0.45910 -0.44948 -0.44115 -0.43706 -0.42127 -0.41550 -0.41464 -0.40801 -0.40530 -0.40268 -0.39576 -0.38951 -0.38730 -0.37776 -0.37345 -0.36925 -0.36620 -0.35968 -0.35749 -0.35678 -0.34676 -0.33478 -0.33350 -0.32971 -0.31962 -0.31804 -0.31413 -0.31174 -0.29795 -0.29744 -0.29133 -0.27388 -0.26760 -0.26436 -0.26127 -0.25910 -0.25021 -0.24730 -0.24326 -0.24122 -0.23097 -0.22474 -0.21063 -0.19981 -0.11909 -0.09036 -0.07709 -0.06866 -0.05746 -0.05517 -0.02273 -0.00384 0.00912 0.06123 0.07259 0.08053 0.08207 0.08662 0.08976 0.09226 0.09840 0.10033 0.10788 0.11246 0.12047 0.12154 0.12320 0.12759 0.13062 0.13523 0.13939 0.14487 0.14755 0.15345 0.15827 0.16011 0.16618 0.16822 0.17345 0.17795 0.18165 0.18523 0.18816 0.19434 0.20255 0.20679 0.21165 0.21243 0.21836 0.22184 0.22516 0.22678 0.22807 0.23247 0.23717 0.23912 0.24857 0.25182 0.25349 0.26544 0.26843 0.27000 0.27543 0.28405 0.28773 0.29077 0.29313 0.29663 0.30023 0.30402 0.30973 0.31487 0.31673 0.32197 0.32481 0.32832 0.33091 0.33692 0.33938 0.34148 0.34562 0.35045 0.35410 0.35786 0.36129 0.36524 0.36769 0.37400 0.37558 0.37868 0.38394 0.38718 0.39134 0.39592 0.39955 0.40261 0.41306 0.41890 0.42425 0.42701 0.43106 0.44051 0.44504 0.45132 0.45791 0.46238 0.46475 0.47104 0.48340 0.48486 0.48793 0.49314 0.49845 0.50410 0.51134 0.52280 0.53076 0.53360 0.54581 0.55016 0.55684 0.56583 0.58167 0.58669 0.59023 0.59337 0.60505 0.60655 0.61139 0.62506 0.64429 0.66282 0.66748 0.67688 0.67866 0.68368 0.69631 0.70128 0.70894 0.71090 0.72409 0.73004 0.74107 0.74542 0.75797 0.76125 0.78556 0.79780 0.82075 0.83337 0.84312 0.85216 0.87332 0.87704 0.88528 0.89990 0.90432 0.91292 0.92318 0.92854 0.94106 0.94636 0.94973 0.96399 0.97919 0.99076 0.99769 1.00235 1.01074 1.02858 1.03480 1.03903 1.04869 1.06288 1.07103 1.07715 1.09884 1.11284 1.11536 1.13448 1.14116 1.15574 1.16492 1.17142 1.18382 1.19082 1.19726 1.20486 1.22782 1.23935 1.24797 1.27793 1.29024 1.32005 1.33263 1.34828 1.37746 1.40997 1.43861 1.45227 1.46869 1.50508 1.55018 1.58528 1.71358 1.72445 5.87060 5.89546 5.90667 8.81481 22.26168 22.33067 22.41629 22.45785 22.47214 22.49460 22.53103 22.54110 22.56826 22.57019 22.58574 22.61453 22.62168 22.63762 22.64157 22.66488 22.67738 22.69108 22.69348 22.69501 22.71783 22.72731 22.78367 31.51376 31.54930 31.58146 41.54692 41.56223 217.71746 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 Cl O O N N N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.020004 -0.184016 -0.197290 -0.314123 0.069685 0.141961 -0.217942 -0.510548 0.349964 0.108474 0.054367 0.212543 -0.526603 -0.380224 -0.015078 0.176136 -0.382415 -0.365228 -0.219953 -0.220244 -0.715888 -0.718804 -0.286853 -0.299757 -0.353544 0.430973 -0.299105 -0.136189 -0.299750 0.245490 0.240202 0.227522 0.223689 0.303719 0.210046 0.208653 0.179191 0.241811 0.270666 0.232304 0.234976 0.205422 0.265434 0.198402 0.207352 0.208628 0.212399 0.241818 0.246644 0.249771 0.265319 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl O O N N N C C C C C C C C C C C C C C C C C C C C C C C -0.020004 -0.184016 -0.197290 -0.314123 0.069685 0.141961 0.027547 -0.042824 0.349964 0.108474 0.054367 0.212543 0.000805 0.038475 0.164113 0.176136 -0.140604 -0.094563 0.012351 0.014731 -0.046630 -0.090425 -0.045035 -0.053113 -0.353544 0.430973 -0.049334 0.129130 -0.299750 0.00000 1.33367304e-01 -2.47986013e+00 -2.27411798e+00 4.49825702e+02 -1.21447706e+01 2.29115228e+02 3.09742643e+00 3.95923073e+01 2.26490516e+02 -9.0567 -7.5269 -0.0022 -0.0015 -0.0013 2.8206 7.4691 15.2791 20.6430 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 2.4412 15.1231 20.4300 33.9399 37.5407 47.0101 54.5377 68.9783 89.1221 95.5791 103.5434 117.8311 134.0139 153.4915 179.3429 193.3441 202.5021 218.2025 235.7242 241.3962 252.7335 254.5490 280.1379 313.1837 320.0722 343.7710 357.8403 391.2654 403.0632 411.0778 416.7768 423.8301 462.1029 484.9027 489.3612 493.9340 515.9930 546.0423 552.5011 578.7012 584.3652 605.6197 617.0264 634.0301 659.9169 675.3470 700.1680 720.4062 744.3716 753.4008 765.5274 781.5306 790.2250 795.4839 807.3700 824.7950 839.2572 848.5899 853.5484 890.4789 900.5827 908.5132 915.1862 919.2095 948.7164 953.0008 962.1831 965.9686 970.9468 977.2100 983.5881 1001.2589 1017.8236 1058.5711 1065.8381 1077.1798 1080.1794 1092.8767 1108.9839 1117.3512 1132.6819 1146.2465 1150.3140 1171.4613 1176.5452 1183.0568 1193.4474 1202.1287 1214.1045 1230.4629 1238.3009 1249.2908 1265.2021 1273.5750 1282.2495 1292.4834 1316.0992 1319.1894 1327.7990 1335.5631 1343.7380 1360.0972 1365.5424 1379.7152 1393.1420 1402.3361 1409.2411 1420.0281 1425.1127 1449.4962 1455.4312 1461.1455 1464.7703 1469.1168 1472.9105 1481.5631 1482.6530 1493.9865 1515.4498 1589.3228 1595.5520 1608.2001 1619.5471 1625.2332 1663.0310 2941.3695 2943.0747 2951.9062 2964.8371 2970.5090 2981.9536 2997.9135 3000.1581 3040.9146 3057.2037 3063.2088 3067.8790 3069.6044 3076.1875 3135.0348 3135.4388 3139.8572 3146.6384 3158.5069 3166.2516 3171.2135 3190.7762 4.2632 6.9622 4.1469 4.2748 4.0850 5.9395 6.0318 3.8557 5.9156 5.5632 2.1678 4.8584 4.9087 4.4203 4.7425 6.0993 1.0980 7.4022 1.7066 2.2761 5.2693 3.3677 5.9214 2.7142 8.7330 12.2261 5.7789 2.3628 2.4230 3.0788 3.3829 3.7271 2.4025 3.6793 3.7320 4.6608 5.8245 4.4012 5.0857 7.7149 4.8805 4.8450 6.3584 5.1936 4.9169 4.7517 4.0348 2.8180 5.0750 2.1439 2.8354 3.3745 2.1705 2.0862 2.8915 3.4782 2.9019 2.3125 1.8495 1.4664 5.8887 1.8624 1.2276 4.6923 1.7285 1.5363 1.3190 1.4781 1.9072 1.4070 3.4808 1.3410 2.2143 3.2920 2.9506 2.6980 2.7547 1.5594 1.8600 2.2090 2.3412 1.5356 1.7216 1.1366 1.7372 1.4938 2.3296 1.5245 1.7519 2.0204 1.3752 2.4362 1.3395 1.9071 1.2553 1.7088 4.4095 1.5492 1.4111 1.7678 2.1442 1.7246 4.3175 1.2274 6.1466 1.2078 6.6329 1.8107 1.5483 1.0997 2.5603 1.0790 2.6495 1.0474 1.0619 3.5205 1.0794 1.0553 8.8644 6.5946 7.1984 7.5827 7.9205 7.4799 12.4048 1.0679 1.0804 1.0824 1.0355 1.0378 1.0596 1.0771 1.0733 1.1018 1.0991 1.0992 1.0988 1.1018 1.0991 1.0860 1.0895 1.0912 1.0901 1.0955 1.0972 1.1005 1.0968 0.0000 0.0009 0.0010 0.0029 0.0034 0.0077 0.0106 0.0108 0.0277 0.0299 0.0137 0.0397 0.0519 0.0614 0.0899 0.1343 0.0265 0.2076 0.0559 0.0781 0.1983 0.1286 0.2738 0.1569 0.5271 0.8513 0.4360 0.2131 0.2319 0.3065 0.3462 0.3945 0.3023 0.5097 0.5266 0.6700 0.9137 0.7732 0.9147 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