Gaussian 09 GINC-KIMIK2075 CBGUSER 000026457 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 365.6885999999997 1 1 AuxInfo=1/0/N:16,11,12,13,14,19,20,17,18,27,24,10,9,26,21,15,25,23,22,1,6,7,5,8,4,2,3/E:(2,3,4)(6,7)(8,9)(26,27)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,22.2,25.4,26.1,27.1/rA:52ClO1O1N4NN2N2NCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s3;s4;s5s9;s4;s4;s4;s5;s5;s14;s15;s15;s17;s18;s6s19s20;s7;s1s22;s22;s8;s23s25;s24s25;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s16;s17;s18;s19;s20;s24;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19577.inp" -scrdir="/scratch/" chk=000026457.chk nprocshared=4 mem=3GB #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 000026457 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 35 16 16 14 14 14 14 14 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 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 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 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 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 4 4 4 5 5 5 6 6 7 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 18 18 19 19 20 20 22 22 23 24 24 25 25 26 27 23 8 8 9 11 12 13 10 14 15 7 21 22 25 10 28 29 30 31 32 33 34 35 36 37 38 39 40 16 41 42 17 18 43 44 45 19 46 20 47 21 48 21 49 23 24 26 27 50 26 27 51 52 1.7267 1.2548 1.2548 1.5218 1.522 1.5219 1.5218 1.4438 1.4638 1.4018 1.2536 1.3983 1.4054 1.42 1.5185 1.0972 1.0954 1.0931 1.0946 1.094 1.095 1.0924 1.0941 1.094 1.094 1.094 1.0926 1.095 1.5166 1.0945 1.0985 1.3989 1.399 1.0944 1.0952 1.0946 1.3948 1.0846 1.3948 1.0841 1.3948 1.0871 1.3949 1.087 1.3926 1.3928 1.3949 1.3948 1.087 1.3949 1.3949 1.088 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 11 11 12 10 10 14 7 6 2 2 3 4 4 4 10 10 28 5 5 5 9 9 30 4 4 4 32 32 33 4 4 4 35 35 36 4 4 4 38 38 39 5 5 5 16 16 41 5 5 17 14 14 14 43 43 44 15 15 19 15 15 20 17 17 21 18 18 21 6 6 19 7 7 23 1 1 22 22 22 27 8 8 26 23 23 25 24 24 25 4 4 4 4 4 4 5 5 5 6 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 11 12 13 12 13 13 14 15 15 21 22 3 25 25 10 28 29 28 29 29 9 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 16 41 42 41 42 42 17 18 18 43 44 45 44 45 45 19 46 46 20 47 47 21 48 48 21 49 49 19 20 20 23 24 24 22 26 26 27 50 50 26 27 27 25 51 51 25 52 52 109.4749 109.4622 109.4857 109.4662 109.4644 109.4739 118.5605 121.427 120.0095 110.0052 109.9907 122.0307 118.9823 118.987 109.8275 107.5728 107.4347 111.3174 112.6421 107.839 110.6404 110.0383 107.0919 114.3137 110.2632 104.0773 108.7858 107.8876 110.3631 109.8112 111.5123 108.4116 108.3789 108.706 108.4107 110.373 110.5547 110.3509 108.8342 110.3486 107.9072 111.5014 109.8086 108.3722 110.1431 113.8318 108.7539 112.3753 107.669 103.642 120.2828 120.3087 119.4085 111.7367 111.3211 110.1849 107.6283 107.918 107.8963 120.3037 123.2549 116.4413 120.2917 123.6621 116.0362 119.9953 119.5119 120.4928 120.0033 119.4963 120.5002 119.9886 120.0138 119.9976 121.1828 118.5048 120.3124 121.452 118.702 119.846 119.8411 120.7152 119.4436 120.0157 119.9879 119.9964 120.0002 118.8775 121.1223 120.0038 117.9727 122.0236 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 12 12 12 13 13 13 9 9 9 12 12 12 13 13 13 9 9 9 11 11 11 13 13 13 9 9 9 11 11 11 12 12 12 14 14 14 15 15 15 10 10 10 15 15 15 10 10 14 14 21 7 7 6 6 2 2 3 3 4 4 4 28 28 28 29 29 29 5 5 5 41 41 41 42 42 42 5 5 18 18 5 5 17 17 15 15 46 46 15 15 47 47 17 17 48 48 18 18 49 49 7 7 24 24 7 7 23 23 1 1 22 22 22 22 50 50 8 8 27 27 8 8 26 26 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 7 21 21 22 22 25 25 25 25 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 27 10 28 29 10 28 29 10 28 29 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 9 30 31 9 30 31 16 41 42 16 41 42 17 18 17 18 22 19 20 23 24 26 27 26 27 5 30 31 5 30 31 5 30 31 43 44 45 43 44 45 43 44 45 19 46 19 46 20 47 20 47 21 48 21 48 21 49 21 49 6 20 6 20 6 19 6 19 1 26 1 26 27 50 27 50 25 51 25 51 25 52 25 52 23 51 23 51 24 52 24 52 59.3432 -179.3547 -63.4885 179.3338 -59.3641 56.5021 -60.6595 60.6425 176.5087 49.7775 168.8529 -72.8657 -70.2106 48.8648 167.1461 169.7933 -71.1313 47.1501 59.9024 179.8891 -60.1323 179.8983 -60.1151 59.8636 -60.1115 59.8752 179.8538 -49.3578 73.2945 -168.4683 -169.367 -46.7147 71.5225 70.6416 -166.7061 -48.4689 -97.9309 134.7892 22.2686 82.6965 -44.5834 -157.104 -90.2823 142.4681 27.4901 89.0994 -38.1502 -153.1282 -0.6289 179.2739 -179.9925 -0.0897 179.9933 90.0008 -89.9375 -90.0654 89.9968 179.9834 0.0128 -0.0467 179.9826 177.7699 -57.3422 59.4855 58.7429 -176.3691 -59.5414 -62.5276 62.3604 179.1881 -62.8539 57.5164 177.1826 65.2011 -174.4285 -54.7623 178.7054 -60.9242 58.742 179.9133 -0.2022 0.0096 179.8942 -179.9121 -1.1102 -0.0084 178.7934 -0.0058 179.9376 -179.898 0.0454 0.0035 179.7966 -178.8866 0.9064 -179.9376 0.0008 0.1196 -179.9421 179.9387 0.0004 0.1477 -179.7906 0.0695 -179.9308 -179.9938 0.0059 179.9378 0.0034 -0.0006 -179.935 179.999 0.0067 -0.0007 -179.993 -0.0099 -179.9802 179.9253 -0.045 -179.9805 0.0117 -0.0098 179.9823 179.9858 -0.0452 0.0151 179.9842 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 282 312 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 118011 LenC2= 16960 LenP2D= 51353. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 3.85D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 282 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00187 0.00214 0.00232 0.00238 0.00321 0.00484 0.00545 0.00845 0.00914 0.01162 0.01275 0.01431 0.01937 0.01967 0.02015 0.02068 0.02102 0.02119 0.02143 0.02151 0.02155 0.02156 0.02158 0.02164 0.02168 0.02184 0.02188 0.02221 0.02290 0.02358 0.02681 0.03434 0.04230 0.04604 0.04818 0.04910 0.05092 0.05226 0.05484 0.05591 0.05607 0.05713 0.05715 0.05768 0.05773 0.05797 0.05809 0.05902 0.06821 0.08608 0.08891 0.09210 0.09719 0.12507 0.12612 0.12980 0.14433 0.14646 0.14724 0.15327 0.15534 0.15880 0.15976 0.15998 0.15999 0.16000 0.16000 0.16001 0.16003 0.16009 0.16020 0.16042 0.16053 0.16125 0.16183 0.16419 0.16643 0.19937 0.20819 0.21854 0.21886 0.22219 0.22404 0.22856 0.23198 0.23535 0.24065 0.24630 0.24795 0.24994 0.25040 0.25097 0.25882 0.25896 0.27990 0.28854 0.30178 0.30212 0.30569 0.30875 0.31316 0.32652 0.33884 0.33901 0.33997 0.34123 0.34206 0.34243 0.34254 0.34286 0.34301 0.34318 0.34343 0.34347 0.34355 0.34364 0.34402 0.34450 0.34548 0.34676 0.34733 0.35044 0.35132 0.35159 0.35169 0.35297 0.35498 0.35690 0.36353 0.39007 0.39477 0.41314 0.42042 0.42139 0.42439 0.43047 0.44377 0.45453 0.45635 0.45951 0.46162 0.46423 0.46558 0.46857 0.49227 0.50578 0.56846 0.76192 0.81399 0.83821 RFO step: Lambda=-1.51885400D-08. 1 2 0.00126353 0.00000100 0.00000064 0.00000015 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 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 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 3.41761 2.43861 2.43691 2.93758 2.88854 2.89383 2.88655 2.76708 2.81082 2.66768 2.48165 2.68488 2.69175 2.80972 2.93839 2.08596 2.08465 2.09052 2.08467 2.07980 2.08037 2.07725 2.07970 2.08069 2.07986 2.08010 2.07773 2.08038 2.91759 2.08650 2.09123 2.70603 2.71038 2.08443 2.08838 2.08749 2.65314 2.06893 2.64149 2.06516 2.67975 2.06934 2.69620 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2.06377 2.10259 2.05856 2.12203 2.11576 2.04936 2.11806 2.06803 2.07861 2.13654 2.06061 2.12835 2.09423 2.06767 2.13302 2.08250 1.16333 -2.98506 -0.96934 -3.04517 -0.91037 1.10535 -0.96279 1.17201 -3.09545 1.01499 3.10503 -1.08819 -1.05108 1.03896 3.12893 -3.13102 -1.04097 1.04899 1.09342 -3.09406 -0.99842 -3.09378 -0.99807 1.09757 -1.00740 1.08831 -3.09924 -0.93604 1.16716 -3.02563 -3.07247 -0.96926 1.12114 1.13431 -3.04567 -0.95528 -1.79926 2.34259 0.29299 1.46046 -0.68088 -2.73048 -1.62896 2.49189 0.49502 1.39258 -0.76975 -2.76662 -0.04274 3.10726 -3.06062 0.08938 -3.13308 3.13492 0.00096 -3.11688 0.03241 3.14119 -0.00037 0.00042 -3.14114 -3.01553 -0.88448 1.19817 1.16340 -2.98874 -0.90609 -0.91164 1.21941 -2.98112 -1.04298 1.05829 -3.13562 1.10458 -3.07734 -0.98807 3.13600 -1.04593 1.04335 -3.12934 0.04178 0.00410 -3.10796 3.12339 -0.02750 -0.01011 3.12219 0.00519 -3.12959 3.11824 -0.01653 0.00686 3.14058 -3.12563 0.00809 3.14012 -0.00857 -0.00811 3.12639 3.13635 0.00257 0.00243 -3.13134 0.00772 -3.13549 -3.14108 -0.00110 3.13456 -0.00493 0.00071 -3.13878 3.14081 -0.00070 0.00079 -3.14071 -0.00003 -3.14041 3.13938 -0.00100 3.14155 -0.00013 -0.00007 3.14143 3.14126 -0.00152 -0.00030 3.14011 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000005 0.009243 0.001264 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.629932e-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 1 2 3 4 4 4 4 5 5 5 6 6 7 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 17 17 18 18 19 19 20 20 22 22 23 24 24 25 25 26 27 23 8 8 9 11 12 13 10 14 15 7 21 22 25 10 28 29 30 31 32 33 34 35 36 37 38 39 40 16 41 42 17 18 43 44 45 19 46 20 47 21 48 21 49 23 24 26 27 50 26 27 51 52 1.8085 1.2905 1.2896 1.5545 1.5286 1.5314 1.5275 1.4643 1.4874 1.4117 1.3132 1.4208 1.4244 1.4868 1.5549 1.1038 1.1031 1.1063 1.1032 1.1006 1.1009 1.0992 1.1005 1.1011 1.1006 1.1007 1.0995 1.1009 1.5439 1.1041 1.1066 1.432 1.4343 1.103 1.1051 1.1047 1.404 1.0948 1.3978 1.0928 1.4181 1.095 1.4268 1.0944 1.4263 1.4276 1.4043 1.4001 1.0937 1.4095 1.4149 1.0926 1.0927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 11 11 12 10 10 14 7 6 2 2 3 4 4 4 10 10 28 5 5 5 9 9 30 4 4 4 32 32 33 4 4 4 35 35 36 4 4 4 38 38 39 5 5 5 16 16 41 5 5 17 14 14 14 43 43 44 15 15 19 15 15 20 17 17 21 18 18 21 6 6 19 7 7 23 1 1 22 22 22 27 8 8 26 23 23 25 24 24 25 4 4 4 4 4 4 5 5 5 6 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 11 12 13 12 13 13 14 15 15 21 22 3 25 25 10 28 29 28 29 29 9 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 16 41 42 41 42 42 17 18 18 43 44 45 44 45 45 19 46 46 20 47 47 21 48 48 21 49 49 19 20 20 23 24 24 22 26 26 27 50 50 26 27 27 25 51 51 25 52 52 110.6647 107.9247 110.7385 108.7374 109.6557 109.0648 117.2996 120.4101 121.9304 113.9647 114.4254 124.57 117.5324 117.8975 116.6279 106.1907 106.2506 109.511 109.378 108.5871 107.7767 110.8667 108.5828 111.8259 110.6314 107.1307 108.9813 108.863 109.6622 109.808 110.033 109.4731 109.0983 109.2184 109.0219 109.8442 109.7587 109.8785 109.0382 109.6372 108.8847 110.0176 109.7492 109.4941 113.5574 109.0843 107.6946 110.6337 109.7156 105.8269 121.5001 120.8184 117.6798 111.2753 111.323 110.1798 107.8937 108.109 107.9298 120.8722 121.2733 117.8339 121.1989 120.4414 118.3576 120.9538 120.907 118.1381 120.6508 120.9198 118.4279 116.0117 125.3459 118.641 117.4476 124.3066 118.2445 120.4642 117.951 121.5848 121.2238 117.4191 121.357 118.489 119.0953 122.4157 118.0627 121.9462 119.9911 118.4684 122.2099 119.3217 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 12 12 12 13 13 13 9 9 9 12 12 12 13 13 13 9 9 9 11 11 11 13 13 13 9 9 9 11 11 11 12 12 12 14 14 14 15 15 15 10 10 10 15 15 15 10 10 14 14 21 7 7 6 6 2 2 3 3 4 4 4 28 28 28 29 29 29 5 5 5 41 41 41 42 42 42 5 5 18 18 5 5 17 17 15 15 46 46 15 15 47 47 17 17 48 48 18 18 49 49 7 7 24 24 7 7 23 23 1 1 22 22 22 22 50 50 8 8 27 27 8 8 26 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 10 10 10 10 10 10 14 14 14 14 14 14 15 15 15 15 7 21 21 22 22 25 25 25 25 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 10 28 29 10 28 29 10 28 29 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 9 30 31 9 30 31 16 41 42 16 41 42 17 18 17 18 22 19 20 23 24 26 27 26 27 5 30 31 5 30 31 5 30 31 43 44 45 43 44 45 43 44 45 19 46 19 46 20 47 20 47 21 48 21 48 21 49 21 49 6 20 6 20 6 19 6 19 1 26 1 26 27 50 27 50 25 51 25 51 25 52 25 52 23 51 23 51 24 52 24 66.6222 -171.0598 -55.5697 -174.507 -52.189 63.3011 -55.1952 67.1229 -177.387 58.1449 177.8945 -62.3584 -60.2325 59.517 179.2641 -179.4036 -59.6541 60.0931 62.6407 -177.2839 -57.2129 -177.2677 -57.1924 62.8787 -57.7275 62.3478 -177.5811 -53.6267 66.8777 -173.3514 -176.0343 -55.5299 64.241 64.9963 -174.4994 -54.7285 -103.0574 134.2553 16.8214 83.6981 -38.9892 -156.4232 -93.3221 142.7856 28.3731 79.8126 -44.0797 -158.4922 -2.4603 178.0208 -175.3854 5.0957 -179.5205 179.6105 0.0443 -178.6612 1.7587 179.9869 -0.0131 0.0325 -179.9675 -172.7825 -50.6862 68.6431 66.6485 -171.2551 -51.9259 -52.2395 69.8569 -170.8139 -59.76 60.6343 -179.6597 63.2858 -176.3199 -56.6139 179.678 -59.9278 59.7782 -179.2983 2.3896 0.2351 -178.077 178.9564 -1.5752 -0.5804 178.888 0.2995 -179.3137 178.6681 -0.9451 0.3932 179.9433 -179.086 0.4642 179.9089 -0.4942 -0.4674 179.1294 179.7052 0.1493 0.144 -179.4119 0.4189 -179.6662 -179.9748 -0.0599 179.6165 -0.2703 0.0395 -179.8473 179.9588 -0.039 0.0418 -179.956 -0.0024 -179.9379 179.8799 -0.0556 179.9973 -0.0048 -0.0027 179.9952 179.9832 -0.0794 -0.0168 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 365.6885999999997 AuxInfo=1/0/N:16,11,12,13,14,19,20,17,18,27,24,10,9,26,21,15,25,23,22,1,6,7,5,8,4,2,3/E:(2,3,4)(6,7)(8,9)(26,27)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,22.2,25.4,26.1,27.1/rA:52ClO1O1N4NN2N2NCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s3;s4;s5s9;s4;s4;s4;s5;s5;s14;s15;s15;s17;s18;s6s19s20;s7;s1s22;s22;s8;s23s25;s24s25;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s16;s17;s18;s19;s20;s24;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4213686 0.0516200 0.0470591 -14.15164 -14.14963 -14.13266 -10.11329 -10.11277 -10.11255 -10.11060 -10.08354 -10.04852 -10.04770 -10.04091 -10.03458 -10.03397 -10.01784 -10.00421 -10.00367 -10.00318 -10.00123 -9.99916 -9.99875 -9.99601 -9.98278 -9.26864 -7.09433 -7.08039 -7.07979 -1.19632 -1.10885 -1.09318 -1.02549 -0.99872 -0.92523 -0.89271 -0.87433 -0.87287 -0.85483 -0.85411 -0.84713 -0.81040 -0.80109 -0.78215 -0.77154 -0.76334 -0.73908 -0.71873 -0.69501 -0.67065 -0.65752 -0.65334 -0.64879 -0.64597 -0.63569 -0.62084 -0.60723 -0.59929 -0.58004 -0.57252 -0.56796 -0.56317 -0.54508 -0.54295 -0.54164 -0.53869 -0.53352 -0.53197 -0.52915 -0.52855 -0.52230 -0.51096 -0.50783 -0.50183 -0.49235 -0.49084 -0.48607 -0.48091 -0.47617 -0.47272 -0.46577 -0.45717 -0.45249 -0.43923 -0.43544 -0.42952 -0.42596 -0.41231 -0.41011 -0.39473 -0.38046 -0.36021 -0.35304 -0.32846 -0.32689 -0.31919 -0.31125 -0.30527 -0.28626 -0.28501 -0.26606 -0.19469 -0.18657 -0.14987 -0.13566 -0.12813 -0.11410 -0.09986 -0.09897 -0.09700 -0.09367 -0.08310 -0.06826 -0.06469 -0.06304 -0.05937 -0.03263 -0.02658 -0.02492 -0.01672 -0.01513 -0.00846 0.00016 0.01118 0.01490 0.01789 0.02014 0.02371 0.02441 0.02795 0.03463 0.04202 0.05399 0.05929 0.06207 0.06433 0.06949 0.07358 0.07973 0.08531 0.08983 0.09389 0.09659 0.09980 0.10483 0.10731 0.11096 0.11850 0.12396 0.12875 0.12955 0.13417 0.14036 0.14391 0.14485 0.15623 0.16266 0.16356 0.16627 0.17578 0.17713 0.18109 0.18604 0.19254 0.19339 0.19567 0.20617 0.20772 0.21213 0.21822 0.22403 0.23317 0.23818 0.24328 0.24731 0.25211 0.25630 0.26104 0.26507 0.26971 0.27309 0.27646 0.27919 0.28009 0.28622 0.28905 0.29492 0.30512 0.30885 0.31811 0.32108 0.32493 0.33192 0.33736 0.33884 0.34122 0.34196 0.35049 0.35696 0.37612 0.37962 0.38201 0.38970 0.39139 0.41576 0.42614 0.43442 0.44035 0.45339 0.45916 0.46746 0.47207 0.48976 0.49520 0.50529 0.50754 0.51687 0.51956 0.53520 0.54455 0.55466 0.55862 0.55946 0.56812 0.57375 0.58492 0.61584 0.62261 0.62795 0.63467 0.63874 0.64722 0.65812 0.66749 0.67780 0.69354 0.70132 0.70545 0.70964 0.74382 0.75050 0.76409 0.77262 0.77681 0.79041 0.79542 0.80178 0.81432 0.82765 0.84854 0.85273 0.86220 0.86921 0.87959 0.89180 0.89322 0.91289 0.91374 0.91631 0.92810 0.93281 0.94941 0.95521 0.96181 0.96871 0.98488 0.98540 0.99948 1.00726 1.01858 1.02027 1.02797 1.04317 1.06382 1.07763 1.09060 1.09804 1.11764 1.13495 1.14619 1.17253 1.19740 1.22407 1.23067 1.26895 1.28593 1.33594 1.34398 1.36664 1.40876 1.41274 1.43574 1.48567 1.51252 1.73566 5.80102 5.83009 5.84696 8.78798 22.18125 22.22995 22.31307 22.39873 22.39980 22.40498 22.42081 22.45175 22.48188 22.48474 22.49463 22.49910 22.54748 22.56041 22.57450 22.61647 22.63978 22.70918 22.72274 31.27651 31.29314 31.36587 31.44008 31.47100 41.41411 41.53242 217.70574 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 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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 1 -35.3934 6.3572 0.2533 35.9606 -0.3320 -130.4259 -162.3170 -50.6722 6.2272 3.3863 97.3596 -32.7342 -64.6254 -50.6722 6.2272 3.3863 -1905.9146 77.0770 -0.5760 -166.3720 257.9392 6.5549 -26.3880 30.0915 -6.1195 13.1073 -19160.8645 -2614.4279 -520.5044 -2738.8998 421.9192 -68.6553 13.7651 57.7212 -20.3486 -3601.9173 -3799.2413 -544.8931 -64.4715 52.8803 15.9979 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 365.6885999999997 AuxInfo=1/0/N:16,11,12,13,14,19,20,17,18,27,24,10,9,26,21,15,25,23,22,1,6,7,5,8,4,2,3/E:(2,3,4)(6,7)(8,9)(26,27)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,22.2,25.4,26.1,27.1/rA:52ClO1O1N4NN2N2NCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s3;s4;s5s9;s4;s4;s4;s5;s5;s14;s15;s15;s17;s18;s6s19s20;s7;s1s22;s22;s8;s23s25;s24s25;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s16;s17;s18;s19;s20;s24;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3850904 0.0488259 0.0445079 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= 302 303 303 303 303 MxSgAt= 52 MxSgA2= 52. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 23436 NPrTT= 118011 LenC2= 16657 LenP2D= 50328. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 4.15D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 299 299 299 300 300 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1620.68505282929 -1620.76696065841 -0.081907829111 -1618.47611944515 2.290841213260 -1621.09894737258 -2.622827927432 -1621.07716544944 0.021781923136 -1621.10693959391 -0.029774144470 -1621.20924306869 -0.102303474779 -1621.19919869485 0.010044373836 -1621.22569224963 -0.026493554778 -1621.24492283472 -0.019230585088 -1621.24501110008 -0.000088265362 -1621.24504459904 -0.000033498955 -1621.24506095888 -0.000016359843 -1621.24507794908 -0.000016990203 -1621.24508656773 -0.000008618650 -1621.24495674735 0.000129820387 -1621.24496384692 -0.000007099570 -1621.24494272036 0.000021126559 -1621.24496432444 -0.000021604085 -1621.24496594493 -0.000001620491 -1621.24496595772 -0.000000012786 -1621.24496595828 -0.000000000563 -1621.24496595845 -0.000000000164 -1621.24496595854 -0.000000000094 -1621.24496596 24 1.616306395897e+03 -8.704883099128e+03 3.002832156497e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345342 IEndB= 345342 NGot= 402653184 MDV= 402432395 LenX= 402432395 LenY= 402324370 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.39248221e+01 2.50110992e+00 9.96469204e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 17 8 8 7 7 7 7 7 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 -0.014019276 -0.036575485 -0.007265846 0.007425352 0.048944580 0.011232681 0.024738361 -0.041807657 -0.014906323 -0.004499880 0.004032344 0.001997966 0.002159001 -0.002696354 -0.014189389 -0.010622640 0.008533290 -0.034402641 0.018147721 -0.008952441 0.033696632 0.007410699 0.000461631 -0.001056626 -0.001136489 0.004561202 -0.000983418 0.006090740 -0.020880320 0.005555834 -0.006381093 0.006635639 -0.001257013 0.000745191 -0.001987116 0.003035691 -0.005138619 0.007740475 -0.000784352 -0.014408089 0.002492834 0.004695296 -0.021230185 -0.001916663 0.003784536 0.002160400 -0.012605611 0.003177692 0.008381324 0.013261326 0.000497031 0.013787061 -0.010845612 -0.004470189 -0.000592913 0.007807954 0.000702991 -0.000137534 -0.006954085 -0.003704385 -0.027244983 -0.000455959 -0.005845815 0.012516889 0.004008390 0.007343676 0.019195859 0.020723903 0.004637671 0.006377138 0.008317929 0.002432549 -0.028197570 -0.005409235 0.003488709 0.005217580 -0.013699236 -0.003610569 -0.004846800 0.017789989 0.005895665 -0.001932331 -0.003753563 -0.001750749 0.005512448 0.001363596 -0.000317312 0.005850309 0.007826622 0.001909888 -0.005952949 -0.004056041 0.000317280 0.004029202 0.001384530 0.000167096 -0.001560538 0.004373768 0.001077955 0.002313555 -0.001497390 0.002036821 -0.001689453 -0.001088457 -0.004113858 -0.003017265 0.003613169 -0.000494946 0.002525191 0.002357409 -0.002968559 -0.001800929 -0.003607036 -0.001345077 0.000557028 -0.003031211 0.001724590 -0.004326382 0.001968341 0.000456848 0.007550585 0.001205062 -0.003053674 -0.007255099 0.002858913 -0.002685458 0.005539907 -0.000535766 0.001739325 -0.003542943 0.002799185 0.004677276 -0.002537620 -0.007300595 0.000887360 -0.006016582 0.003028439 0.002937305 -0.005362310 -0.003679226 0.000527473 0.003504934 0.004481381 0.000582211 0.004406954 -0.002714138 -0.001241822 -0.004584374 0.001574855 0.001364405 0.005163487 -0.000295707 -0.001238657 0.006727929 0.002198149 -0.000893773 0.048944580 0.010299174 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1621.30521982550 -1621.30527974328 -0.000059917779 -1621.30527981570 -0.000000072429 -1621.30579405481 -0.000514239102 -1621.30579536781 -0.000001313007 -1621.30577411338 0.000021254434 -1621.30579715458 -0.000023041205 -1621.30580169466 -0.000004540072 -1621.30580173932 -0.000000044658 -1621.30580174110 -0.000000001786 -1621.30580174186 -0.000000000764 -1621.30580174185 0.000000000016 -1621.30580174187 -0.000000000021 -1621.30580174 13 1.614436767273e+03 -8.583303883528e+03 2.943676985762e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345342 IEndB= 345342 NGot= 402653184 MDV= 402432395 LenX= 402432395 LenY= 402324370 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.770824 -18.852383 -18.852369 -14.301925 -14.263402 -14.154498 -14.122248 -14.116761 -10.116918 -10.116473 -10.115588 -10.114766 -10.095717 -10.067492 -10.054508 -10.048665 -10.039483 -10.030687 -10.023641 -10.016368 -10.011272 -10.008908 -10.003851 -10.002648 -9.998178 -9.996101 -9.993621 -9.249641 -7.075816 -7.061827 -7.060722 -1.162170 -1.100291 -1.024066 -1.007488 -1.001671 -0.899070 -0.883184 -0.864927 -0.851659 -0.850222 -0.846668 -0.827912 -0.805245 -0.791012 -0.779901 -0.763730 -0.754073 -0.734329 -0.717592 -0.691209 -0.668215 -0.652440 -0.646661 -0.642637 -0.640251 -0.632249 -0.617331 -0.602511 -0.590062 -0.578288 -0.564805 -0.563874 -0.555676 -0.541095 -0.539575 -0.532392 -0.530533 -0.529048 -0.528989 -0.521282 -0.520588 -0.516919 -0.511364 -0.500390 -0.492033 -0.485277 -0.481009 -0.477926 -0.477130 -0.470267 -0.466672 -0.465350 -0.463211 -0.446261 -0.439270 -0.433534 -0.420646 -0.412909 -0.409257 -0.401056 -0.390017 -0.366558 -0.364087 -0.333773 -0.333001 -0.322106 -0.318838 -0.307522 -0.300982 -0.290039 -0.278223 -0.260006 -0.209190 -0.176673 -0.155515 -0.141877 -0.125456 -0.112384 -0.103116 -0.099687 -0.098197 -0.089800 -0.082653 -0.080681 -0.073392 -0.063270 -0.060234 -0.039259 -0.032582 -0.027109 -0.024653 -0.020269 -0.013949 -0.005450 0.002977 0.004092 0.011236 0.012130 0.012882 0.015003 0.023764 0.027529 0.044106 0.047313 0.051720 0.054094 0.055668 0.064509 0.069112 0.074043 0.075892 0.081371 0.086024 0.087463 0.089428 0.092341 0.101688 0.107361 0.112786 0.114835 0.119263 0.123992 0.126432 0.132062 0.133686 0.137517 0.149673 0.152987 0.159577 0.162243 0.167091 0.170582 0.172640 0.183878 0.190984 0.193340 0.196122 0.197225 0.202818 0.206730 0.218333 0.224908 0.228637 0.239508 0.241240 0.251971 0.255078 0.255730 0.259067 0.260202 0.262889 0.266665 0.268238 0.277792 0.280485 0.287072 0.292933 0.294123 0.305130 0.310161 0.313963 0.315020 0.316000 0.320390 0.326371 0.333158 0.335333 0.338436 0.343201 0.346286 0.354259 0.361706 0.368074 0.377228 0.389254 0.400812 0.414456 0.419576 0.432441 0.434130 0.461746 0.465385 0.469914 0.480843 0.483779 0.497548 0.505496 0.510853 0.520831 0.527993 0.530571 0.534646 0.544947 0.554638 0.562869 0.563602 0.573112 0.595118 0.606711 0.617171 0.628879 0.632253 0.647634 0.653190 0.655250 0.675867 0.676389 0.686843 0.701124 0.737531 0.750464 0.763354 0.766890 0.776151 0.778988 0.788151 0.811517 0.830307 0.842772 0.844614 0.846689 0.859890 0.860934 0.868174 0.875210 0.892705 0.900727 0.905098 0.909537 0.910777 0.924049 0.936731 0.945813 0.956321 0.967286 0.971088 0.981020 0.982504 1.000589 1.005504 1.018050 1.023311 1.030482 1.037741 1.056216 1.062480 1.082383 1.097785 1.118934 1.137138 1.148803 1.154793 1.175399 1.214086 1.235739 1.262658 1.300402 1.328732 1.363214 1.394141 1.398751 1.407668 1.463263 1.489694 1.500983 1.700609 5.812366 5.847648 5.857649 8.773742 22.168784 22.194593 22.303690 22.386683 22.396502 22.403396 22.411006 22.453860 22.469433 22.473259 22.480360 22.493957 22.527196 22.530148 22.560441 22.622947 22.631415 22.684076 22.687970 31.270132 31.288873 31.401336 31.439604 31.513854 41.396049 41.505720 217.678004 137.016869 29.116082 29.117307 22.050335 22.046732 22.047024 22.045418 22.045096 15.956824 15.956046 15.955994 15.955961 15.957589 15.957181 15.959090 15.955391 15.954575 15.954140 15.954065 15.954411 15.954088 15.954068 15.953966 15.953300 15.954089 15.954210 15.956881 21.398395 20.478796 20.497615 20.498636 2.498798 1.788961 2.079545 2.817562 1.785539 1.728776 1.574006 1.520360 1.428637 1.423573 2.271671 1.876771 1.521494 1.721627 1.639213 1.729412 2.070010 1.706772 1.541273 1.674382 1.576842 1.697827 1.221953 1.218579 1.541948 1.335753 1.520336 1.204508 1.849962 1.194240 1.273129 1.091090 1.460834 1.703647 1.728704 1.266519 1.169303 1.142873 1.222792 1.697694 1.510740 1.407693 1.168925 1.532382 1.273066 1.659314 1.861069 1.291652 1.484520 1.336789 1.327572 1.383855 1.681191 1.597304 1.103577 1.306655 1.111351 1.289415 1.557629 1.551143 1.792530 1.381464 1.713438 2.395200 1.144363 1.735150 2.154601 2.400414 1.759069 2.591138 1.660097 2.027994 1.985517 2.362907 1.620809 1.407188 1.515452 1.772247 1.616355 1.713015 1.713611 1.812980 2.764046 1.879144 1.322939 1.044187 1.233693 1.172074 1.182522 1.130485 1.008411 1.409457 1.255224 1.362078 1.335039 1.389398 2.510723 1.822390 1.739765 1.390182 1.243026 1.999649 1.416214 1.388592 1.518786 1.429415 1.723319 1.432488 1.643475 1.664541 1.559078 1.482430 1.360567 1.590301 1.561666 1.573765 1.508366 1.377360 1.854375 1.787647 1.903239 1.561537 1.567858 1.753469 1.570748 1.398310 2.099537 1.616218 1.631803 1.777398 1.998112 1.915957 1.649687 1.894372 1.393589 1.896517 1.375685 1.093766 1.523835 1.680797 1.650840 1.854640 1.817269 1.281180 1.483600 1.414699 1.767854 1.501875 1.642164 1.543565 1.485577 1.667423 1.808416 1.621797 1.995725 1.776337 2.016321 2.136272 1.821457 1.936630 1.870562 1.976362 1.719242 2.066004 2.017978 2.141402 1.684216 2.122899 1.895874 2.017128 1.973099 2.472436 2.579746 2.083848 1.894788 2.213756 1.628472 2.229279 1.865130 1.796782 2.169242 2.241920 2.523414 2.405687 2.568906 2.381312 2.508510 2.665348 2.206248 3.029420 2.557398 2.499890 2.284445 2.743113 2.147802 2.715290 2.121809 2.478357 2.136625 2.363961 2.615396 2.276538 3.014667 2.703926 2.470224 2.496389 2.454803 2.310611 2.523213 3.030798 2.965069 2.560958 2.710921 2.524339 2.639044 2.873738 2.760354 2.745475 2.845068 2.884754 2.785454 2.850957 2.585236 2.768681 2.810185 2.703574 2.840060 2.758267 2.741471 2.810981 2.708056 2.711185 2.964844 2.796507 2.919180 2.585622 2.572024 2.790223 2.791899 2.660961 2.928937 2.939373 2.684676 2.785236 2.674973 2.631800 2.809748 3.062183 2.964244 2.786694 2.738450 2.782281 2.831231 2.806676 2.870163 2.923617 3.943850 3.327746 3.206980 3.809092 3.133460 3.638352 4.135613 4.393964 4.619929 5.362502 16.516679 16.580542 16.509418 34.873020 57.411140 57.411384 57.385062 57.403561 57.397863 57.400811 57.406057 57.409674 57.388218 57.406716 57.410025 57.406123 57.382764 57.391485 57.397005 57.399104 57.400490 57.383421 57.383753 80.069425 80.067487 80.089687 80.072350 80.041033 105.851813 105.838249 561.960050 1.614436767273D+03 PT18103.800S 2017-04-28T21:28:51.000+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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 0.74383 1.22403 0.97463 1.00957 1.09228 0.92371 1.80198 1.78473 1.80179 0.22676 0.22820 0.22730 0.92033 0.70090 0.91233 0.89857 0.55703 0.93109 1.13268 0.85887 0.98707 0.92135 1.32438 0.94109 1.05163 0.41403 0.20236 0.35617 1.13268 0.85887 0.98716 0.92167 1.18283 1.10738 1.02670 0.33584 0.29310 0.34207 1.15944 0.83085 0.83064 0.75704 1.00189 1.00275 0.99654 0.16255 0.16697 0.16295 1.15901 0.83121 0.80125 0.71600 0.94686 0.95299 1.22176 0.04621 0.08034 0.39836 1.15995 0.82995 0.91108 0.85748 0.99257 0.80863 1.05781 0.06306 0.25379 0.12830 1.15996 0.82994 0.91101 0.85620 0.97920 0.82158 1.05637 0.05688 0.25336 0.13430 1.15951 0.83051 0.89764 0.58116 1.02284 0.96781 0.98409 0.17140 0.07141 0.28538 1.17438 0.81397 0.74142 0.63224 0.85599 0.83975 0.93005 0.20735 0.13892 0.09849 1.17419 0.81418 0.72819 0.66263 0.90643 0.88342 0.89836 0.17394 0.12093 0.14218 1.17427 0.81421 0.73895 0.71109 0.94093 0.89118 0.85221 0.18323 0.14263 0.11853 1.17429 0.81418 0.74129 0.70340 0.96879 0.89461 0.81463 0.19086 0.14728 0.09725 1.17427 0.81421 0.73912 0.71016 0.80070 0.93033 0.95347 0.09053 0.17222 0.18261 1.17427 0.81424 0.73483 0.63004 0.92724 0.79980 0.93073 0.19292 0.07822 0.14201 1.17434 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0.95450 0.75888 0.10425 0.15939 0.19435 0.51317 0.19610 0.51400 0.15802 0.52039 0.20525 0.52203 0.20845 0.50985 0.21107 0.50972 0.22301 0.51129 0.21357 0.50938 0.21826 0.50959 0.22511 0.50926 0.21679 0.50970 0.21151 0.51133 0.21513 0.50963 0.22291 0.51809 0.23100 0.52153 0.27017 0.51245 0.23204 0.51484 0.27753 0.51199 0.25155 0.52594 0.26829 0.51961 0.23005 0.51682 0.24128 0.51420 0.22612 0.51370 0.23535 0.50389 0.17902 0.50860 0.19213 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 Cl O O N N N N N 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 0.040978 -0.189629 -0.188289 -0.071625 -0.153991 -0.062615 -0.058793 0.028249 -0.432558 -0.504427 -0.567227 -0.546577 -0.567634 -0.424304 0.502784 -0.651002 -0.352358 -0.359877 -0.449448 -0.432783 0.359590 0.528165 -0.388081 -0.337219 0.434916 -0.375759 -0.379776 0.290734 0.327974 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0.43413 0.46175 0.46539 0.46991 0.48084 0.48378 0.49755 0.50550 0.51085 0.52083 0.52799 0.53057 0.53465 0.54495 0.55464 0.56287 0.56360 0.57311 0.59512 0.60671 0.61717 0.62888 0.63225 0.64763 0.65319 0.65525 0.67587 0.67639 0.68684 0.70112 0.73753 0.75046 0.76335 0.76689 0.77615 0.77899 0.78815 0.81152 0.83031 0.84277 0.84461 0.84669 0.85989 0.86093 0.86817 0.87521 0.89271 0.90073 0.90510 0.90954 0.91078 0.92405 0.93673 0.94581 0.95632 0.96729 0.97109 0.98102 0.98250 1.00059 1.00550 1.01805 1.02331 1.03048 1.03774 1.05622 1.06248 1.08238 1.09778 1.11893 1.13714 1.14880 1.15479 1.17540 1.21409 1.23574 1.26266 1.30040 1.32873 1.36321 1.39414 1.39875 1.40767 1.46326 1.48969 1.50098 1.70061 5.81237 5.84765 5.85765 8.77374 22.16878 22.19459 22.30369 22.38668 22.39650 22.40340 22.41101 22.45386 22.46943 22.47326 22.48036 22.49396 22.52720 22.53015 22.56044 22.62295 22.63142 22.68408 22.68797 31.27013 31.28887 31.40134 31.43960 31.51385 41.39605 41.50572 217.67800 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 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1.17435 0.81402 0.75448 0.55540 0.93474 0.90913 0.78206 0.11574 0.13166 0.18962 1.17437 0.81404 0.75467 0.56943 0.91318 0.93437 0.77132 0.08016 0.14624 0.19981 0.51079 0.21584 0.50967 0.17475 0.51379 0.23463 0.51543 0.21526 0.50658 0.21906 0.50634 0.22494 0.50848 0.22426 0.50685 0.22273 0.50627 0.22723 0.50641 0.21903 0.50714 0.22077 0.50878 0.21489 0.50633 0.22725 0.51476 0.24076 0.51674 0.27330 0.50874 0.23954 0.50959 0.27681 0.50660 0.25306 0.52199 0.27313 0.51610 0.24070 0.51110 0.23277 0.50615 0.19741 0.50735 0.20780 0.50026 0.18207 0.50471 0.20147 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 Cl O O N N N N N 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 0.008119 -0.193292 -0.190495 -0.105924 -0.161822 -0.099476 -0.084551 0.023680 -0.365708 -0.497753 -0.552983 -0.542150 -0.555066 -0.391288 0.476566 -0.642018 -0.343507 -0.339556 -0.381466 -0.302443 0.153598 0.288475 -0.260175 -0.240832 0.415245 -0.361185 -0.357597 0.273373 0.315584 0.251578 0.269312 0.274358 0.268724 0.267262 0.270422 0.266496 0.274557 0.272089 0.276334 0.266420 0.244486 0.209956 0.251725 0.213595 0.240343 0.204875 0.243201 0.256128 0.296440 0.284851 0.317671 0.293826 1.00000 -1.46503935e+01 2.37580462e+00 -9.76051325e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -37.2376 6.0387 -0.2481 37.7249 8.7845 -131.3470 -160.2595 -50.1655 5.3843 -0.1838 103.0585 -37.0730 -65.9855 -50.1655 5.3843 -0.1838 -1991.9353 73.1049 10.9008 -207.9056 259.3261 -24.1618 -35.3196 30.3293 0.5289 10.2868 -20046.4037 -2777.2660 -604.3707 -2925.2575 574.6519 -64.8530 -61.5849 333.4853 -86.5203 -3760.6526 -4021.2632 -588.4583 -159.1128 126.1177 9.4208 0 -1621.3058017 4.047E-9 8.452E-6 76.6214507,-27.5628471,-49.0586036,-37.2968496,4.0030994,-0.136616 C01 [X(C19H25Cl1N5O2)] -14.5174766 2.5193747 -0.0174175 @ 0.000012677 -0.000006289 0.000001934 0.000000417 -0.000001577 -0.000009287 -0.000001067 0.000007569 0.000003337 -0.000002692 -0.000006456 -0.000000506 -0.000001423 0.000003358 -0.000006112 0.000026504 0.000008192 0.000000404 -0.000029046 -0.000026659 0.000001379 -0.000017428 -0.000001972 -0.000003122 0.000007598 0.000002104 -0.000006218 0.000001714 -0.000005563 0.000000250 0.000000836 0.000002713 -0.000007505 0.000000782 -0.000004873 -0.000007305 -0.000001063 -0.000005642 0.000000797 -0.000005649 -0.000001868 0.000010175 0.000001027 0.000010144 0.000004804 0.000002589 -0.000002536 0.000008941 -0.000018107 -0.000004660 0.000000372 0.000006540 0.000004386 0.000002562 0.000020112 0.000005768 -0.000003615 -0.000010078 -0.000008729 -0.000000259 -0.000016909 -0.000014327 -0.000006666 0.000025119 0.000041771 0.000001911 -0.000034561 -0.000002621 0.000006209 0.000010283 -0.000002204 -0.000007775 0.000027270 0.000004485 0.000003061 0.000004424 0.000004196 0.000001397 -0.000018009 0.000005389 -0.000002709 -0.000004565 0.000000499 0.000002834 0.000002128 -0.000001857 0.000003027 -0.000006500 -0.000000168 0.000006028 0.000000520 0.000000279 -0.000000322 -0.000000126 0.000000105 -0.000003334 -0.000001564 -0.000001195 -0.000003418 -0.000000173 0.000003155 -0.000001470 -0.000001561 -0.000004615 -0.000003592 -0.000001394 -0.000002696 -0.000004743 -0.000001332 -0.000004151 -0.000005663 0.000000107 -0.000000709 -0.000000545 0.000000705 -0.000000502 -0.000000481 0.000000597 0.000000881 -0.000002903 -0.000005439 -0.000002171 0.000002716 0.000001150 -0.000003455 0.000006255 0.000003838 0.000002175 0.000004930 -0.000000026 0.000004312 0.000005209 0.000002187 0.000000437 0.000007503 0.000001075 -0.000001683 -0.000001662 0.000006765 0.000000038 0.000005521 -0.000005278 0.000001801 -0.000002846 0.000007375 0.000004034 0.000004736 0.000002005 0.000001996 0.000000307 0.000001306 -0.000002051 -0.000001651 0.000006343 0.000001440 -0.000002891 365.6885999999997 AuxInfo=1/0/N:16,11,12,13,14,19,20,17,18,27,24,10,9,26,21,15,25,23,22,1,6,7,5,8,4,2,3/E:(2,3,4)(6,7)(8,9)(26,27)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,22.2,25.4,26.1,27.1/rA:52ClO1O1N4NN2N2NCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s3;s4;s5s9;s4;s4;s4;s5;s5;s14;s15;s15;s17;s18;s6s19s20;s7;s1s22;s22;s8;s23s25;s24s25;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s16;s17;s18;s19;s20;s24;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000026457 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C19H25ClN5O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 365.6885999999997 1 1 AuxInfo=1/0/N:16,11,12,13,14,19,20,17,18,27,24,10,9,26,21,15,25,23,22,1,6,7,5,8,4,2,3/E:(2,3,4)(6,7)(8,9)(26,27)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,22.2,25.4,26.1,27.1/rA:52ClO1O1N4NN2N2NCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s3;s4;s5s9;s4;s4;s4;s5;s5;s14;s15;s15;s17;s18;s6s19s20;s7;s1s22;s22;s8;s23s25;s24s25;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s16;s17;s18;s19;s20;s24;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1957.inp" -scrdir="/scratch/" chk=000026457-Freq.chk nprocshared=4 mem=3GB #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 000026457 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 35 16 16 14 14 14 14 14 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 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 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 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 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000303 0.000054 0.072818 0.021764 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.076271e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2403.8843056622 328 760 328 103 103 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 52 52 52 1.00e+00 60 F C19H25ClN5O2(1+) 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 0 365.6885999999997 AuxInfo=1/0/N:16,11,12,13,14,19,20,17,18,27,24,10,9,26,21,15,25,23,22,1,6,7,5,8,4,2,3/E:(2,3,4)(6,7)(8,9)(26,27)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,22.2,25.4,26.1,27.1/rA:52ClO1O1N4NN2N2NCCCCCCC3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s2s3;s4;s5s9;s4;s4;s4;s5;s5;s14;s15;s15;s17;s18;s6s19s20;s7;s1s22;s22;s8;s23s25;s24s25;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s16;s16;s16;s17;s18;s19;s20;s24;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3850904 0.0488259 0.0445079 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= 23436 NPrTT= 118011 LenC2= 16657 LenP2D= 50328. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 4.15D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 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= 299 299 299 300 300 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1620.76425676013 -1620.95703948705 -0.192782726919 -1621.23116359490 -0.274124107849 -1621.21084201829 0.020321576609 -1621.15511611712 0.055725901171 -1621.30016244814 -0.145046331017 -1621.30454438299 -0.004381934846 -1621.30531968972 -0.000775306738 -1621.30548144970 -0.000161759971 -1621.30549262568 -0.000011175988 -1621.30580231524 -0.000309689555 -1621.30580924442 -0.000006929187 -1621.30578734965 0.000021894772 -1621.30580964231 -0.000022292654 -1621.30581157296 -0.000001930652 -1621.30581158464 -0.000000011682 -1621.30581158775 -0.000000003110 -1621.30581158774 0.000000000011 -1621.30581158779 -0.000000000055 -1621.30581158784 -0.000000000041 -1621.30581159 20 1.614436709896e+03 -8.583303250219e+03 2.943676423073e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 345886 IEndB= 345886 NGot= 402653184 MDV= 402431851 LenX= 402431851 LenY= 402323826 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652332 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 590000000 NMat= 159 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 2.32D-14 1.00D-09 XBig12= 3.39D+03 5.42D+01. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 2.32D-14 1.00D-09 XBig12= 8.12D+02 7.00D+00. 156 vectors produced by pass 2 Test12= 2.32D-14 1.00D-09 XBig12= 2.58D+00 2.03D-01. 156 vectors produced by pass 3 Test12= 2.32D-14 1.00D-09 XBig12= 2.94D-03 6.70D-03. 96 vectors produced by pass 4 Test12= 2.32D-14 1.00D-09 XBig12= 6.46D-07 7.10D-05. 17 vectors produced by pass 5 Test12= 2.32D-14 1.00D-09 XBig12= 5.60D-11 1.23D-06. 2 vectors produced by pass 6 Test12= 2.32D-14 1.00D-09 XBig12= 1.17D-14 1.14D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 739 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 361.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 669.988 -45.514 270.734 12.450 25.269 144.899 1285.148 -81.381 580.793 48.479 100.212 247.859 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8860S 2017-04-28T22:06:00.000+02:00 -100.77084 -18.85239 -18.85237 -14.30191 -14.26341 -14.15451 -14.12226 -14.11677 -10.11691 -10.11647 -10.11557 -10.11476 -10.09572 -10.06750 -10.05452 -10.04867 -10.03949 -10.03069 -10.02364 -10.01637 -10.01128 -10.00891 -10.00385 -10.00265 -9.99818 -9.99610 -9.99363 -9.24965 -7.07583 -7.06184 -7.06073 -1.16217 -1.10028 -1.02407 -1.00749 -1.00168 -0.89907 -0.88319 -0.86493 -0.85165 -0.85021 -0.84667 -0.82792 -0.80525 -0.79102 -0.77990 -0.76373 -0.75408 -0.73433 -0.71759 -0.69121 -0.66822 -0.65244 -0.64665 -0.64263 -0.64025 -0.63225 -0.61733 -0.60252 -0.59007 -0.57829 -0.56481 -0.56387 -0.55568 -0.54110 -0.53958 -0.53239 -0.53053 -0.52905 -0.52899 -0.52129 -0.52059 -0.51692 -0.51137 -0.50039 -0.49204 -0.48528 -0.48101 -0.47793 -0.47713 -0.47027 -0.46668 -0.46535 -0.46322 -0.44626 -0.43927 -0.43354 -0.42065 -0.41291 -0.40926 -0.40106 -0.39002 -0.36656 -0.36409 -0.33378 -0.33301 -0.32211 -0.31884 -0.30753 -0.30099 -0.29004 -0.27823 -0.26001 -0.20919 -0.17668 -0.15549 -0.14188 -0.12546 -0.11239 -0.10311 -0.09968 -0.09819 -0.08980 -0.08266 -0.08069 -0.07338 -0.06325 -0.06024 -0.03924 -0.03257 -0.02711 -0.02464 -0.02027 -0.01393 -0.00543 0.00298 0.00408 0.01123 0.01213 0.01288 0.01501 0.02378 0.02753 0.04411 0.04730 0.05172 0.05409 0.05566 0.06449 0.06910 0.07403 0.07589 0.08137 0.08601 0.08746 0.08942 0.09234 0.10169 0.10736 0.11277 0.11483 0.11926 0.12399 0.12644 0.13206 0.13369 0.13753 0.14967 0.15298 0.15957 0.16224 0.16709 0.17059 0.17264 0.18387 0.19097 0.19333 0.19612 0.19723 0.20282 0.20670 0.21833 0.22491 0.22862 0.23949 0.24121 0.25195 0.25507 0.25572 0.25907 0.26018 0.26287 0.26667 0.26824 0.27779 0.28049 0.28708 0.29292 0.29411 0.30513 0.31014 0.31397 0.31504 0.31601 0.32039 0.32638 0.33316 0.33532 0.33843 0.34318 0.34629 0.35426 0.36171 0.36808 0.37722 0.38924 0.40080 0.41445 0.41957 0.43245 0.43413 0.46175 0.46540 0.46991 0.48087 0.48378 0.49753 0.50549 0.51086 0.52084 0.52798 0.53058 0.53464 0.54493 0.55464 0.56286 0.56359 0.57309 0.59512 0.60670 0.61716 0.62888 0.63226 0.64762 0.65319 0.65524 0.67586 0.67639 0.68684 0.70113 0.73753 0.75047 0.76335 0.76692 0.77614 0.77899 0.78815 0.81151 0.83031 0.84278 0.84461 0.84669 0.85988 0.86093 0.86817 0.87521 0.89270 0.90072 0.90510 0.90954 0.91077 0.92403 0.93673 0.94580 0.95632 0.96728 0.97109 0.98102 0.98250 1.00058 1.00550 1.01803 1.02328 1.03048 1.03772 1.05621 1.06248 1.08238 1.09778 1.11893 1.13712 1.14880 1.15478 1.17538 1.21407 1.23573 1.26265 1.30039 1.32873 1.36322 1.39415 1.39875 1.40768 1.46326 1.48970 1.50098 1.70061 5.81236 5.84763 5.85765 8.77373 22.16878 22.19459 22.30370 22.38668 22.39651 22.40341 22.41100 22.45385 22.46943 22.47326 22.48036 22.49395 22.52719 22.53014 22.56044 22.62294 22.63141 22.68407 22.68797 31.27015 31.28887 31.40133 31.43959 31.51384 41.39605 41.50572 217.67799 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 Cl O O N N N N N 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 0.008130 -0.193280 -0.190485 -0.105725 -0.161948 -0.099452 -0.084529 0.023708 -0.365945 -0.497584 -0.552757 -0.542209 -0.555095 -0.391294 0.476600 -0.642066 -0.343590 -0.339545 -0.381481 -0.302368 0.153560 0.288422 -0.260191 -0.240741 0.415068 -0.361111 -0.357586 0.273418 0.315635 0.251561 0.269292 0.274271 0.268679 0.267160 0.270436 0.266494 0.274564 0.272086 0.276306 0.266427 0.244520 0.209964 0.251738 0.213601 0.240357 0.204903 0.243198 0.256125 0.296424 0.284843 0.317659 0.293833 1.00000 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 N N N C C C C C C C C C C C C C C C C C C C 0.008130 -0.193280 -0.190485 -0.105725 -0.161948 -0.099452 -0.084529 0.023708 0.223109 0.023268 0.257353 0.269286 0.259724 0.063189 0.476600 0.063630 -0.138687 -0.096347 -0.125355 -0.005945 0.153560 0.288422 -0.260191 0.044103 0.415068 -0.043452 -0.063753 1.00000 -1.45752492e+01 -2.10533786e+00 4.77788139e-01 6.69987707e+02 -4.55143237e+01 2.70733873e+02 1.24499275e+01 2.52690127e+01 1.44899246e+02 0.0010 0.0017 0.0022 2.3277 5.1708 8.0982 11.6221 19.7701 26.6280 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.4726 19.6438 26.4225 33.9610 38.0351 50.4866 58.4122 61.6033 76.6422 95.1260 104.7165 135.7417 151.8098 163.7199 165.8781 175.5016 177.0815 196.8118 202.2150 218.9481 235.4003 251.8278 278.5830 284.4050 315.3491 329.2171 342.3296 345.6677 360.2301 372.1703 389.3831 407.4328 427.5498 433.3699 439.9785 462.2326 464.0524 469.5691 504.8052 518.0728 537.8520 550.2727 556.8007 576.5465 633.3057 638.1855 685.7640 692.0596 716.4393 732.9362 738.9843 754.4750 783.5746 788.1023 794.2688 797.3364 836.0134 849.8915 859.2498 867.6128 894.1121 899.2663 925.3104 929.4972 938.0683 954.6693 990.2574 993.8807 1000.7516 1005.6915 1026.6186 1026.9619 1044.4883 1049.8774 1078.6213 1097.4802 1100.4917 1110.2495 1118.3592 1128.7829 1145.8023 1155.4935 1181.7234 1192.2978 1203.8532 1211.9419 1219.6005 1237.5856 1247.0305 1257.8527 1260.6123 1283.9828 1310.8972 1324.0664 1333.4405 1335.3132 1344.3514 1365.0807 1372.2227 1379.9597 1391.6124 1396.7087 1397.2553 1407.3292 1421.4646 1425.1185 1441.6113 1444.1752 1448.7303 1453.5044 1461.8992 1464.4074 1468.9323 1469.6075 1479.4859 1483.9761 1486.3436 1492.3815 1497.6563 1500.6000 1512.9771 1558.5775 1573.2318 1589.8384 1618.7533 2991.5408 2992.6814 3002.5511 3023.5365 3026.0676 3028.8619 3032.3194 3053.5013 3066.1333 3089.2360 3103.0910 3108.4052 3135.5560 3140.0957 3140.4032 3144.9362 3146.1178 3150.4023 3153.2433 3157.8610 3162.5922 3166.2227 3176.8035 3188.0170 3190.5385 7.0716 5.3242 4.2602 3.2413 5.8728 7.3105 5.5985 3.7370 3.3069 3.7748 2.1527 5.3180 5.0548 5.1917 5.3327 2.5953 3.8418 2.3318 4.1558 1.2873 2.7189 1.1680 1.6416 1.5213 6.3515 7.4533 2.4004 2.5248 4.6129 4.9432 6.2748 3.5995 2.7860 2.9350 2.8275 3.5411 3.4639 2.9599 5.5507 3.4321 3.9293 4.2677 3.2137 4.7002 7.0869 6.9834 6.3410 5.9354 6.0595 3.9651 3.6919 4.0552 1.2298 3.6535 1.3836 1.4189 1.5822 7.2127 3.3692 1.4844 2.6974 6.3722 1.4357 2.6507 2.7486 1.3731 2.8708 1.5406 2.1678 1.3470 2.9647 2.8108 1.1973 1.4659 1.9512 3.2538 1.5419 1.4535 1.6168 1.3965 1.6504 1.6943 1.7811 2.1668 4.7394 2.0112 1.8228 1.5746 1.8668 2.6431 1.6321 1.3451 1.4548 1.2127 1.5487 2.4681 1.5972 5.1030 2.1634 2.3404 1.6193 3.0926 1.6843 5.3755 1.1454 1.1499 1.3347 2.3846 2.4641 1.0496 1.0933 1.0612 1.0505 1.0800 1.0620 1.0576 1.0604 1.0912 1.5248 1.3397 1.2058 6.6110 9.0253 7.0684 6.4475 1.0600 1.0398 1.0634 1.0321 1.0321 1.0366 1.0551 1.1004 1.0991 1.1001 1.1007 1.1079 1.0862 1.1056 1.1057 1.1050 1.1053 1.1057 1.1051 1.0879 1.0955 1.0889 1.0960 1.0931 1.0961 0.0005 0.0012 0.0018 0.0022 0.0050 0.0110 0.0113 0.0084 0.0114 0.0201 0.0139 0.0577 0.0686 0.0820 0.0865 0.0471 0.0710 0.0532 0.1001 0.0364 0.0888 0.0436 0.0751 0.0725 0.3721 0.4760 0.1657 0.1777 0.3527 0.4034 0.5605 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