Gaussian 09 GINC-KIMIK2081 CBGUSER 000116785 EM64L-G09RevD.01 21-Aug-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 437.17369999999966 1 1 AuxInfo=1/0/N:17,22,13,25,23,24,15,19,20,21,11,10,14,30,31,16,12,29,27,28,18,26,1,2,7,8,6,5,9,3,4/E:(5,6)(9,10)(14,15)(19,20)(23,24)(30,31)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.2,26.2,30.1,31.1/rA:53ClClO1O1NNN2N2NCCC3CC3C3C3CC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s3s4;s5;s6s10;s5;s5;s12;s12;s14;s13;s7s16;s15s18;s6;s6;s16;s20;s21;s23s24;s8;s1s26;s2s26;s9;s27s29;s28s29;s10;s10;s11;s11;s13;s13;s14;s15;s17;s17;s17;s19;s20;s21;s22;s22;s22;s23;s24;s25;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19732.inp" -scrdir="/scratch/" chk=000116785.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 000116785 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 35 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 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 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 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 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 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 2 3 4 5 5 5 6 6 6 7 7 8 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 17 18 19 20 20 21 21 22 22 22 23 23 24 24 25 26 26 27 28 29 29 30 31 27 28 9 9 10 12 13 11 20 21 8 18 26 29 11 32 33 34 35 14 15 17 36 37 16 38 19 39 18 22 40 41 42 19 43 23 44 24 45 46 47 48 25 49 25 50 51 27 28 30 31 30 31 52 53 1.7273 1.7274 1.2547 1.2547 1.4494 1.4106 1.4494 1.4818 1.3297 1.3298 1.2529 1.4003 1.4053 1.4201 1.5216 1.0967 1.0975 1.097 1.0968 1.3949 1.395 1.5166 1.0961 1.0969 1.3949 1.0875 1.3948 1.087 1.3949 1.4939 1.0945 1.095 1.0952 1.3948 1.0873 1.3875 1.0831 1.3876 1.0829 1.0951 1.0949 1.0953 1.3915 1.0848 1.3917 1.0847 1.0859 1.3944 1.3944 1.3949 1.3949 1.3947 1.3948 1.0879 1.0881 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 12 11 11 20 8 7 3 3 4 5 5 5 11 11 32 6 6 6 10 10 34 5 5 14 5 5 5 17 17 36 12 12 16 12 12 19 14 14 18 13 13 13 40 40 41 7 7 16 15 15 18 6 6 23 6 6 24 16 16 16 46 46 47 20 20 25 21 21 25 23 23 24 8 8 27 1 1 26 2 2 26 9 9 30 27 27 29 28 28 29 5 5 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 12 13 13 20 21 21 18 26 4 29 29 11 32 33 32 33 33 10 34 35 34 35 35 14 15 15 17 36 37 36 37 37 16 38 38 19 39 39 18 22 22 40 41 42 41 42 42 16 19 19 18 43 43 23 44 44 24 45 45 46 47 48 47 48 48 25 49 49 25 50 50 24 51 51 27 28 28 26 30 30 26 31 31 30 31 31 29 52 52 29 53 53 120.4151 119.1626 120.4193 118.01 117.9909 123.9991 109.9266 109.9054 122.0422 118.9744 118.9835 110.7236 111.4344 110.0416 110.0629 109.3624 105.0563 110.3866 108.1532 108.0324 111.6384 111.8393 106.6074 120.0202 119.9825 119.9973 110.1396 111.8167 110.0853 109.5052 109.1765 106.0116 119.995 120.0743 119.9267 120.0047 120.9391 119.0552 120.0022 119.0505 120.9472 110.3045 111.3373 111.2606 108.0526 107.9946 107.7558 120.7784 119.2204 120.0011 119.9996 117.3885 122.5996 119.262 118.2081 122.5291 119.2484 118.2227 122.528 110.3547 110.3657 111.9685 109.2135 107.3981 107.4285 118.7982 120.596 120.6058 118.8016 120.5972 120.6012 119.8907 120.0535 120.0558 119.9589 119.9657 120.0754 121.5085 118.5326 119.9589 121.5065 118.5379 119.9556 120.0035 119.9983 119.9981 120.0041 118.8859 121.11 120.0078 118.8825 121.1097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 13 13 13 10 10 13 13 10 10 10 12 12 12 20 20 20 21 21 21 11 11 21 21 11 11 20 20 18 8 8 7 7 3 3 4 4 5 5 5 32 32 32 33 33 33 5 5 15 15 5 5 14 14 5 5 5 36 36 36 37 37 37 12 12 38 38 12 12 39 39 14 14 22 22 14 14 14 18 18 18 7 7 16 16 6 6 44 44 6 6 45 45 20 20 49 49 21 21 50 50 8 8 28 28 8 8 27 27 1 1 26 26 2 2 26 26 9 9 31 31 9 9 30 30 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 11 11 11 11 11 11 20 20 20 20 21 21 21 21 8 18 18 26 26 29 29 29 29 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 19 19 19 19 18 18 18 18 22 22 22 22 22 22 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 27 27 27 27 28 28 28 28 30 30 30 30 31 31 31 31 30 30 30 30 31 31 31 31 11 32 33 11 32 33 14 15 14 15 17 36 37 17 36 37 10 34 35 10 34 35 23 44 23 44 24 45 24 45 26 16 19 27 28 30 31 30 31 6 34 35 6 34 35 6 34 35 16 38 16 38 19 39 19 39 40 41 42 40 41 42 40 41 42 18 22 18 22 18 43 18 43 7 19 7 19 46 47 48 46 47 48 15 43 15 43 25 49 25 49 25 50 25 50 24 51 24 51 23 51 23 51 1 30 1 30 2 31 2 31 29 52 29 52 29 53 29 53 27 52 27 52 28 53 28 53 82.8495 -40.009 -156.1302 -97.7862 139.3553 23.234 59.3556 -120.6473 -120.0007 59.9965 -90.2646 147.738 30.1748 89.0997 -32.8977 -150.461 90.0015 -147.5974 -32.5695 -90.0119 32.3892 147.4171 179.9744 -0.3293 -0.0113 179.685 179.9978 0.3165 -0.0165 -179.6978 179.9905 -149.9268 29.9929 90.0046 -89.9688 0.0069 179.992 179.9772 -0.0377 178.3112 57.9796 -61.3767 -58.0379 -178.3694 62.2742 56.8897 -63.4419 177.2018 179.9991 0.7225 0.0019 -179.2747 -179.9899 0.3673 0.0073 -179.6355 178.6838 58.7319 -61.487 -57.9597 -177.9116 61.8695 57.6988 -62.2531 177.528 -0.0101 179.919 179.2676 -0.8033 -0.0083 178.7501 179.6412 -1.6003 179.9282 0.0091 0.0004 -179.9186 -119.8078 119.3863 -0.2337 60.1206 -60.6853 179.6947 -179.9202 1.3883 0.0001 -178.6913 0.0232 179.9298 -179.6594 0.2472 0.0314 -179.8906 179.6983 -0.2237 -0.0078 179.9455 -179.9144 0.0389 -0.0192 -179.9725 179.9028 -0.0505 0.0073 -179.9691 179.9806 0.0042 -0.0328 179.9752 179.9939 0.0019 -179.9882 0.0119 -0.0111 179.989 -179.9933 0.0093 -0.001 -179.9984 179.9971 -0.0031 0.012 -179.9882 -179.991 0.0063 -0.0059 179.9915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 284 318 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 28441 NPrTT= 143560 LenC2= 20157 LenP2D= 59629. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 370 RedAO= T EigKep= 3.03D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 284 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00076 0.00358 0.00498 0.00550 0.00625 0.00840 0.00892 0.01194 0.01422 0.01529 0.01632 0.01823 0.01946 0.02079 0.02081 0.02114 0.02130 0.02152 0.02154 0.02156 0.02157 0.02159 0.02161 0.02170 0.02172 0.02176 0.02197 0.02214 0.02221 0.02226 0.02232 0.02321 0.02384 0.02439 0.02479 0.02621 0.02755 0.02942 0.04321 0.04410 0.05018 0.05518 0.05530 0.05591 0.05650 0.05731 0.06890 0.07117 0.07330 0.08753 0.09216 0.09483 0.09759 0.12729 0.12845 0.13015 0.15096 0.15810 0.15959 0.15983 0.15995 0.15999 0.16000 0.16000 0.16000 0.16003 0.16006 0.16013 0.16037 0.16090 0.16132 0.16208 0.21052 0.21674 0.21998 0.22057 0.22114 0.22393 0.22593 0.23289 0.23463 0.23471 0.23861 0.24233 0.24449 0.24815 0.24862 0.24997 0.25039 0.25047 0.25088 0.25286 0.25390 0.26268 0.27357 0.28441 0.30506 0.30830 0.31035 0.32785 0.33174 0.33846 0.34011 0.34020 0.34061 0.34127 0.34135 0.34158 0.34203 0.34243 0.34247 0.34289 0.34445 0.34697 0.34824 0.34994 0.35047 0.35095 0.35203 0.35293 0.35417 0.35427 0.35616 0.35637 0.36393 0.37695 0.38235 0.40197 0.41638 0.41808 0.42562 0.42826 0.43496 0.43556 0.44432 0.44562 0.45383 0.46263 0.46408 0.46590 0.46619 0.47202 0.47213 0.47373 0.48197 0.50614 0.52084 0.54526 0.55522 0.58809 0.78975 0.81512 0.87532 RFO step: Lambda=-1.17179053D-08. 1 2 0.00073291 0.00000022 0.00000010 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 R55 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 3.41514 3.42976 2.43645 2.43734 2.74886 2.65833 2.81364 2.81200 2.61652 2.61527 2.46949 2.67769 2.66975 2.80810 2.97625 2.08965 2.08687 2.08309 2.08341 2.70661 2.71085 2.91736 2.08668 2.09020 2.66036 2.06922 2.63553 2.06394 2.70717 2.86214 2.08732 2.08741 2.08433 2.69466 2.06856 2.64422 2.06417 2.64392 2.06391 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1.93511 1.94386 1.84959 1.90530 1.88816 2.09023 2.07657 2.11636 2.09037 2.07637 2.11643 2.07427 2.10457 2.10434 2.03591 2.20848 2.03231 2.07032 2.06583 2.14659 2.12192 2.02981 2.13030 2.07418 2.07176 2.13724 2.05313 2.13286 2.09719 2.06658 2.12647 2.09012 1.43012 -0.69406 -2.75606 -1.70990 2.44910 0.38710 0.00835 -3.12863 -3.13489 0.01132 -1.70100 2.41738 0.41508 1.44217 -0.72264 -2.72494 1.48368 -2.68088 -0.62210 -1.56091 0.55772 2.61650 -3.05346 0.11137 -0.00905 -3.12740 3.05373 -0.10333 0.00987 3.13600 3.00955 3.04203 -0.11741 2.56239 -0.70630 0.00759 -3.13058 -3.13480 0.01021 -3.07386 1.10134 -0.97238 -0.92665 -3.03464 1.17483 1.11112 -0.99686 -3.07058 -3.13539 0.03670 0.00171 -3.10938 3.12390 -0.02923 -0.01323 3.11682 -3.14053 1.05386 -1.04774 -0.98982 -3.07862 1.10297 1.04648 -1.04231 3.13928 0.01258 -3.12574 3.12474 -0.01358 0.01023 -3.13989 -3.12006 0.01301 3.10896 -0.01564 -0.03591 3.12267 -2.23492 1.99650 -0.10705 0.91002 -1.14174 3.03789 -3.11860 0.03130 0.00451 -3.12878 0.00479 -3.12937 3.12163 -0.01253 -0.00643 3.12972 -3.13156 0.00459 -0.00136 -3.13841 3.13263 -0.00442 0.00217 3.13921 -3.13386 0.00319 -0.13467 3.03919 3.12091 0.01159 0.08012 -3.00805 3.09485 0.00668 -3.12642 0.01471 -0.01703 3.12411 -3.10914 0.03653 -0.01831 3.12736 -3.13349 0.00855 0.00455 -3.13660 -3.13249 0.00511 0.01265 -3.13294 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000005 0.003101 0.000733 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.381593e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 2 3 4 5 5 5 6 6 6 7 7 8 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 17 18 19 20 20 21 21 22 22 22 23 23 24 24 25 26 26 27 28 29 29 30 31 27 28 9 9 10 12 13 11 20 21 8 18 26 29 11 32 33 34 35 14 15 17 36 37 16 38 19 39 18 22 40 41 42 19 43 23 44 24 45 46 47 48 25 49 25 50 51 27 28 30 31 30 31 52 53 1.8072 1.815 1.2893 1.2898 1.4546 1.4067 1.4889 1.488 1.3846 1.3839 1.3068 1.417 1.4128 1.486 1.575 1.1058 1.1043 1.1023 1.1025 1.4323 1.4345 1.5438 1.1042 1.1061 1.4078 1.095 1.3947 1.0922 1.4326 1.5146 1.1046 1.1046 1.103 1.426 1.0946 1.3993 1.0923 1.3991 1.0922 1.1031 1.1047 1.1041 1.4169 1.0926 1.4173 1.0926 1.0931 1.4317 1.4328 1.3988 1.402 1.4105 1.4093 1.0923 1.0926 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 12 11 11 20 8 7 3 3 4 5 5 5 11 11 32 6 6 6 10 10 34 5 5 14 5 5 5 17 17 36 12 12 16 12 12 19 14 14 18 13 13 13 40 40 41 7 7 16 15 15 18 6 6 23 6 6 24 16 16 16 46 46 47 20 20 25 21 21 25 23 23 24 8 8 27 1 1 26 2 2 26 9 9 30 27 27 29 28 28 29 5 5 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 12 13 13 20 21 21 18 26 4 29 29 11 32 33 32 33 33 10 34 35 34 35 35 14 15 15 17 36 37 36 37 37 16 38 38 19 39 39 18 22 22 40 41 42 41 42 42 16 19 19 18 43 43 23 44 44 24 45 45 46 47 48 47 48 48 25 49 49 25 50 50 24 51 51 27 28 28 26 30 30 26 31 31 30 31 31 29 52 52 29 53 53 121.1934 117.1158 121.6907 119.4824 120.0492 120.2333 115.2996 117.5526 124.8109 117.5822 117.6069 110.5517 111.4831 109.2685 109.2271 109.1565 107.0667 111.7578 108.7562 108.7818 109.8087 109.2041 108.4675 121.3926 120.7144 117.8925 113.2065 109.3249 107.5844 110.7943 109.5943 106.0385 122.3945 120.6474 116.9362 120.3758 120.8417 118.7793 118.429 120.7839 120.7868 110.0367 111.2591 111.3742 108.0154 108.1399 107.8906 115.9824 124.2545 119.7552 121.1441 120.7128 118.1413 120.6912 116.4686 122.826 120.6955 116.5296 122.7686 111.08 110.8742 111.3754 105.9725 109.1655 108.1838 119.7609 118.9792 121.2585 119.7695 118.9674 121.2623 118.8474 120.5829 120.5692 116.6463 126.5394 116.4425 118.6198 118.3629 122.9923 121.581 116.2959 122.0571 118.8415 118.703 122.4552 117.6345 122.2058 120.1597 118.4064 121.8404 119.7528 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 13 13 13 10 10 13 13 10 10 10 12 12 12 20 20 20 21 21 21 11 11 21 21 11 11 20 20 18 8 8 7 7 3 3 4 4 5 5 5 32 32 32 33 33 33 5 5 15 15 5 5 14 14 5 5 5 36 36 36 37 37 37 12 12 38 38 12 12 39 39 14 14 22 22 14 14 14 18 18 18 7 7 16 16 6 6 44 44 6 6 45 45 20 20 49 49 21 21 50 50 8 8 28 28 8 8 27 27 1 1 26 26 2 2 26 26 9 9 31 31 9 9 30 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 11 11 11 11 11 11 20 20 20 20 21 21 21 21 8 18 18 26 26 29 29 29 29 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 19 19 19 19 18 18 18 18 22 22 22 22 22 22 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 27 27 27 27 28 28 28 28 30 30 30 30 31 31 31 31 30 30 30 30 31 31 31 11 32 33 11 32 33 14 15 14 15 17 36 37 17 36 37 10 34 35 10 34 35 23 44 23 44 24 45 24 45 26 16 19 27 28 30 31 30 31 6 34 35 6 34 35 6 34 35 16 38 16 38 19 39 19 39 40 41 42 40 41 42 40 41 42 18 22 18 22 18 43 18 43 7 19 7 19 46 47 48 46 47 48 15 43 15 43 25 49 25 49 25 50 25 50 24 51 24 51 23 51 23 51 1 30 1 30 2 31 2 31 29 52 29 52 29 53 29 53 27 52 27 52 28 53 28 81.9321 -39.7704 -157.9149 -98.0018 140.2956 22.1512 0.4946 -179.2351 -179.5745 0.6958 -97.4741 138.4922 23.7669 82.5924 -41.4413 -156.1666 84.9808 -153.6288 -35.6707 -89.462 31.9285 149.8866 -174.9507 6.3821 -0.5184 -179.1856 174.9663 -5.9195 0.5656 179.6799 172.4294 174.2927 -6.7293 146.8182 -40.4693 0.4388 -179.3645 -179.602 0.5948 -176.1102 63.1101 -55.7052 -53.0867 -173.8664 67.3182 63.6697 -57.11 -175.9253 -179.6377 2.1174 0.0994 -178.1455 178.9804 -1.6767 -0.7586 178.5843 -179.9373 60.3848 -60.0294 -56.7102 -176.3882 63.1976 59.9616 -59.7163 179.8695 0.7202 -179.0897 179.0265 -0.7833 0.5848 -179.9015 -178.7715 0.7422 178.1293 -0.8976 -2.0609 178.9122 -128.0473 114.396 -6.1292 52.1473 -65.4093 174.0654 -178.6813 1.7928 0.2604 -179.2655 0.2749 -179.3 178.855 -0.7198 -0.3685 179.3206 -179.426 0.2631 -0.0784 -179.8175 179.4865 -0.2526 0.1244 179.8635 -179.5573 0.1818 -7.7237 174.1283 178.8121 0.6641 4.5932 -172.3414 177.3187 0.3841 -179.1294 0.846 -0.9769 178.9985 -178.1378 2.0958 -1.0505 179.1831 -179.5333 0.4908 0.2622 -179.7137 -179.4798 0.2916 0.7245 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 437.17369999999966 AuxInfo=1/0/N:17,22,13,25,23,24,15,19,20,21,11,10,14,30,31,16,12,29,27,28,18,26,1,2,7,8,6,5,9,3,4/E:(5,6)(9,10)(14,15)(19,20)(23,24)(30,31)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.2,26.2,30.1,31.1/rA:53ClClO1O1NNN2N2NCCC3CC3C3C3CC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s3s4;s5;s6s10;s5;s5;s12;s12;s14;s13;s7s16;s15s18;s6;s6;s16;s20;s21;s23s24;s8;s1s26;s2s26;s9;s27s29;s28s29;s10;s10;s11;s11;s13;s13;s14;s15;s17;s17;s17;s19;s20;s21;s22;s22;s22;s23;s24;s25;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2608119 0.0438430 0.0395549 -14.26598 -14.14869 -14.14381 -14.12800 -10.13075 -10.12999 -10.10008 -10.09189 -10.09162 -10.09132 -10.07910 -10.05597 -10.05497 -10.04976 -10.04330 -10.04227 -10.03781 -10.02500 -10.01868 -10.00756 -10.00692 -10.00515 -10.00470 -10.00467 -9.97896 -9.97239 -9.27633 -9.27441 -7.10208 -7.10017 -7.08812 -7.08739 -7.08615 -7.08551 -1.20200 -1.13084 -1.09342 -1.03117 -0.99514 -0.94308 -0.93968 -0.90767 -0.90461 -0.90071 -0.87247 -0.86201 -0.84389 -0.81308 -0.80340 -0.79289 -0.78737 -0.77082 -0.75970 -0.74685 -0.73212 -0.71977 -0.69360 -0.67000 -0.66591 -0.65366 -0.65033 -0.64014 -0.62566 -0.60869 -0.60446 -0.59569 -0.59228 -0.58868 -0.58155 -0.57297 -0.56077 -0.55765 -0.54933 -0.54859 -0.54287 -0.53674 -0.51495 -0.50843 -0.50402 -0.50034 -0.49960 -0.49802 -0.49353 -0.49141 -0.48578 -0.48112 -0.47506 -0.46888 -0.46172 -0.45913 -0.45567 -0.45186 -0.44761 -0.43215 -0.43128 -0.42902 -0.42569 -0.41626 -0.41503 -0.41078 -0.40748 -0.40661 -0.36973 -0.36444 -0.35551 -0.34096 -0.32733 -0.32482 -0.32109 -0.31688 -0.30455 -0.29062 -0.28842 -0.27915 -0.25407 -0.22919 -0.20321 -0.19242 -0.13848 -0.13508 -0.11951 -0.10587 -0.09820 -0.09060 -0.08888 -0.06290 -0.05243 -0.04237 -0.04211 -0.03766 -0.02651 -0.02006 -0.01588 -0.00882 -0.00143 0.00270 0.00704 0.01073 0.01356 0.01778 0.02100 0.02933 0.03290 0.03930 0.04041 0.04965 0.05009 0.06189 0.06814 0.07327 0.07435 0.07466 0.08819 0.08921 0.09095 0.09444 0.09674 0.09783 0.10166 0.10801 0.10930 0.11407 0.11762 0.12115 0.12842 0.13447 0.14042 0.14209 0.14936 0.15296 0.15439 0.15622 0.16027 0.16824 0.17188 0.17590 0.17900 0.18132 0.18373 0.18607 0.19034 0.19284 0.19760 0.20232 0.21003 0.21720 0.21971 0.22369 0.22980 0.23469 0.23864 0.24351 0.24987 0.25007 0.25287 0.25650 0.25742 0.26283 0.26861 0.27176 0.27547 0.27770 0.28424 0.28951 0.29537 0.29712 0.29879 0.30275 0.30807 0.31276 0.31679 0.31859 0.31966 0.32579 0.33031 0.33125 0.33968 0.34824 0.35556 0.35949 0.37116 0.37407 0.38513 0.39387 0.39674 0.40828 0.41081 0.41532 0.42363 0.43113 0.43903 0.44061 0.45145 0.45662 0.46077 0.46251 0.47446 0.47829 0.48463 0.48719 0.49833 0.50720 0.51800 0.52232 0.52867 0.53351 0.53786 0.55470 0.56089 0.56687 0.58677 0.58683 0.59671 0.61221 0.61341 0.62490 0.63149 0.63681 0.64651 0.65423 0.65954 0.67017 0.67554 0.68345 0.69168 0.70256 0.71932 0.72957 0.73815 0.74538 0.75436 0.75925 0.76674 0.77316 0.79269 0.79345 0.80061 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-24.2009 -22911.0761 -3718.8456 -1097.6966 -3144.2170 -610.4369 -501.8368 -7.7479 -98.9234 79.7436 -4285.9577 -4708.3426 -876.6223 -39.0224 58.4453 15.5664 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 437.17369999999966 AuxInfo=1/0/N:17,22,13,25,23,24,15,19,20,21,11,10,14,30,31,16,12,29,27,28,18,26,1,2,7,8,6,5,9,3,4/E:(5,6)(9,10)(14,15)(19,20)(23,24)(30,31)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.2,26.2,30.1,31.1/rA:53ClClO1O1NNN2N2NCCC3CC3C3C3CC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s3s4;s5;s6s10;s5;s5;s12;s12;s14;s13;s7s16;s15s18;s6;s6;s16;s20;s21;s23s24;s8;s1s26;s2s26;s9;s27s29;s28s29;s10;s10;s11;s11;s13;s13;s14;s15;s17;s17;s17;s19;s20;s21;s22;s22;s22;s23;s24;s25;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2808708 0.0401277 0.0361317 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= 332 332 333 333 333 MxSgAt= 53 MxSgA2= 53. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 28441 NPrTT= 143560 LenC2= 19713 LenP2D= 58348. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 370 RedAO= T EigKep= 3.64D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 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= 329 329 329 330 330 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -2193.02686259778 -2192.50911356221 0.517749035570 -2191.28074961826 1.228363943952 -2193.28791546312 -2.007165844860 -2189.25490315933 4.033012303790 -2192.06055013112 -2.805646971795 -2193.52611854913 -1.465568418005 -2193.58130884934 -0.055190300207 -2193.59262801016 -0.011319160821 -2193.60468550502 -0.012057494862 -2193.61087566608 -0.006190161063 -2193.61145405492 -0.000578388838 -2193.61166040035 -0.000206345431 -2193.61169481664 -0.000034416289 -2193.61170323160 -0.000008414957 -2193.61196995044 -0.000266718846 -2193.61197334128 -0.000003390837 -2193.61196231050 0.000011030783 -2193.61198054105 -0.000018230554 -2193.61198143050 -0.000000889451 -2193.61198146916 -0.000000038661 -2193.61198147584 -0.000000006673 -2193.61198147618 -0.000000000343 -2193.61198147635 -0.000000000173 -2193.61198147629 0.000000000065 -2193.61198148 25 2.187499069929e+03 -1.138794501925e+04 3.877095458510e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 433796 IEndB= 433796 NGot= 402653184 MDV= 402373299 LenX= 402373299 LenY= 402235958 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. 1.25702534e+01 -1.15008981e+00 -4.47811528e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 17 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 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 0.012892839 0.033768785 -0.011078073 0.027605177 -0.025332409 0.008125300 -0.026432458 0.040793374 -0.012685803 -0.004577726 -0.047868365 0.015666257 0.009559528 -0.014760880 -0.003952959 -0.038313943 0.030278936 -0.021414706 0.023179656 0.011722165 0.048196513 -0.023266904 -0.020215255 -0.040637973 -0.008187601 -0.001502310 0.000709850 -0.007201091 0.018690469 0.013685536 -0.000608822 -0.009031915 -0.014026347 0.012426351 -0.000417935 0.000277015 0.005451642 0.008003052 -0.004579853 0.000294250 -0.005022683 0.003247288 -0.010133585 0.003654687 -0.012609903 0.002657046 -0.002024671 0.025003488 0.001404640 0.010960223 0.005184404 0.010775473 0.009125919 -0.006293482 0.014250105 0.010737505 -0.019765274 -0.008341333 -0.033874653 0.020028055 0.039151533 0.007455793 -0.005487248 -0.001435882 -0.002094800 0.006383932 -0.007907433 -0.010955970 0.007671465 0.012704465 0.008606501 -0.004179339 0.014790367 -0.014523825 0.004220228 -0.004629963 -0.000695608 -0.007418119 -0.021795002 -0.024706912 0.006541907 -0.030252817 0.012816145 -0.005547568 0.031904949 0.006933772 -0.002996689 -0.006715963 0.014880578 -0.005541803 0.001184300 -0.016610984 0.004610834 -0.003936161 -0.005910026 0.004319478 0.005873036 0.004559636 0.000183675 0.001360752 0.004667877 -0.001363474 -0.005134753 -0.000358954 0.001848835 -0.005564653 -0.000987614 -0.003529088 0.006333069 -0.001605220 -0.005138483 0.002275846 0.000520334 0.004561446 0.003861124 0.002313812 -0.004180566 0.002370186 0.007246382 -0.000517283 0.004968940 -0.001946091 0.004361887 -0.005023680 0.000528280 0.002237935 -0.007228248 -0.002288616 0.000422308 -0.005859389 -0.000472608 -0.000381243 0.000016492 0.004754057 -0.003402953 -0.006522400 -0.003838968 0.002337562 -0.007325451 0.000094587 0.002482962 0.004476055 0.000455911 0.002583264 -0.003198860 -0.003797005 0.001880599 0.004133423 0.002726103 -0.002089414 0.003668613 -0.003565506 0.000818050 -0.005346798 0.000350861 0.000221664 -0.004628942 -0.002235962 0.001005906 0.048196513 0.013533196 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2193.66869980829 -2193.66871452238 -0.000014714093 -2193.66866990568 0.000044616705 -2193.66871198275 -0.000042077072 -2193.66871491264 -0.000002929890 -2193.66871493763 -0.000000024997 -2193.66871497093 -0.000000033297 -2193.66871497267 -0.000000001737 -2193.66871497319 -0.000000000520 -2193.66871497319 0.000000000004 -2193.66871497324 -0.000000000055 -2193.66871497 11 2.185061390959e+03 -1.124589445022e+04 3.807845172210e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 433796 IEndB= 433796 NGot= 402653184 MDV= 402373299 LenX= 402373299 LenY= 402235958 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. (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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V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.787656 -100.782746 -18.860066 -18.859932 -14.271501 -14.263027 -14.161348 -14.137700 -14.133561 -10.130729 -10.130435 -10.107002 -10.092981 -10.092195 -10.092103 -10.089701 -10.072382 -10.065068 -10.060947 -10.056522 -10.053307 -10.050459 -10.029876 -10.028657 -10.016294 -10.013238 -10.012756 -10.012099 -10.010532 -9.995388 -9.981578 -9.266495 -9.261497 -7.092713 -7.087720 -7.078618 -7.077616 -7.073612 -7.072616 -1.170147 -1.098708 -1.040500 -1.015737 -1.006122 -0.929586 -0.919750 -0.890192 -0.888677 -0.874932 -0.856271 -0.851484 -0.833167 -0.807137 -0.806515 -0.785678 -0.769953 -0.765976 -0.759523 -0.744564 -0.731701 -0.716285 -0.697194 -0.672391 -0.658158 -0.651776 -0.640396 -0.628277 -0.621817 -0.610986 -0.602119 -0.598835 -0.586889 -0.579308 -0.574560 -0.567130 -0.563238 -0.551922 -0.544234 -0.540615 -0.529492 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0.948686 0.975646 0.983206 0.986710 0.994359 0.997567 1.000674 1.006795 1.013279 1.018281 1.022110 1.028957 1.047656 1.057729 1.073075 1.080467 1.096082 1.107999 1.121641 1.144861 1.167932 1.192224 1.199907 1.215704 1.233316 1.260808 1.285213 1.313999 1.318715 1.356720 1.368264 1.381773 1.436111 1.476676 1.496118 1.696532 5.802603 5.803951 5.828032 5.839039 5.844891 5.868209 8.728761 8.786331 22.141628 22.149267 22.199780 22.293654 22.358925 22.379209 22.405357 22.452497 22.459957 22.461861 22.467670 22.469829 22.487655 22.523514 22.540345 22.550098 22.554256 22.562940 22.599483 22.645515 22.679049 22.699006 31.268330 31.279638 31.377491 31.428102 31.497862 41.389240 41.499734 217.627148 217.698189 137.016845 137.016870 29.116573 29.116712 22.046737 22.045787 22.046675 22.045231 22.045061 15.955568 15.955542 15.956942 15.955780 15.954802 15.955028 15.957771 15.956774 15.956066 15.955169 15.958833 15.953911 15.954487 15.953224 15.954711 15.953240 15.953179 15.953848 15.953209 15.953687 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1.269304 1.258645 1.912585 1.744032 2.791122 1.857873 1.503521 1.308477 1.355935 1.435327 1.381606 1.102710 1.149376 1.345143 1.658323 1.203748 1.363320 1.848396 1.231302 1.205395 1.774783 1.350145 1.125518 1.813172 1.415772 1.679616 1.408155 2.304110 1.516607 1.394258 1.836110 1.279162 1.418819 2.020698 2.331599 1.622322 1.596498 1.550052 1.686916 1.687881 1.553224 1.655451 1.617921 1.528287 1.902902 1.576703 1.510585 1.897643 1.762263 1.839867 1.554320 1.629200 1.565508 1.757651 1.825284 1.723500 1.584059 1.668863 1.521571 1.792346 1.653895 1.987268 1.527885 2.106364 1.784459 2.043158 2.069180 1.813135 1.727916 1.985416 1.711508 1.743925 2.010326 2.021747 2.320498 2.415066 2.169850 1.953680 2.383244 1.761730 2.109014 1.887897 2.086711 2.119593 1.878929 2.234917 2.340628 2.446354 1.708881 1.990491 1.954294 2.380046 1.944490 2.140529 1.935081 2.142979 2.237062 1.961596 2.190135 2.575248 1.753610 2.203916 2.261369 2.545557 2.281596 2.540386 2.215206 2.442207 2.692265 3.016622 2.765040 2.227790 2.855549 2.331932 2.245795 2.354328 2.424983 2.388669 2.710474 2.323029 2.212243 2.497549 2.460458 2.423905 2.966309 2.415641 2.791375 2.630061 2.342385 2.416622 2.537691 2.563712 2.751244 2.793398 2.791331 2.853373 2.792012 2.821930 2.313162 2.740657 2.839124 2.790387 2.866202 2.742467 2.851842 2.648200 2.863542 2.841192 2.875807 2.885954 2.931860 2.717710 2.943478 2.809340 2.749506 2.738611 2.846246 2.855622 2.910734 2.550154 2.787987 2.867889 2.672878 2.697141 2.826486 2.726422 2.821691 2.773851 2.861406 2.848733 3.160902 2.938486 3.612195 3.074971 2.819357 2.899348 2.790403 2.978580 2.821549 2.810289 2.821050 2.854237 3.697070 3.219682 3.373550 3.297158 2.920184 3.656860 4.146105 4.324364 4.737219 5.371391 16.516322 16.514880 16.579826 16.572124 16.509588 16.506996 34.852521 34.899771 57.404491 57.409994 57.411899 57.404298 57.409484 57.400866 57.405369 57.410608 57.395588 57.391494 57.405833 57.405848 57.406315 57.382379 57.385065 57.395652 57.392505 57.398907 57.399412 57.399351 57.384621 57.386342 80.072213 80.067782 80.091713 80.070533 80.042153 105.851661 105.838051 561.919489 561.998598 2.185061390959D+03 PT28687.400S 2017-08-21T23:41:38.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 0.74383 1.22402 0.97471 1.00945 1.09390 0.92235 1.80265 1.78517 1.80055 0.22667 0.22815 0.22739 0.92933 0.70657 0.89660 0.90629 0.56757 0.90373 0.74382 1.22403 0.97462 1.00952 1.09288 0.91987 1.79484 1.79220 1.80146 0.22737 0.22764 0.22735 0.82919 0.79536 0.90788 0.75757 0.70893 0.92669 1.13269 0.85886 0.98786 0.92089 1.16128 1.10631 1.04808 0.32008 0.29504 0.35155 1.13269 0.85886 0.98765 0.92062 1.34555 0.94385 1.02683 0.42184 0.20619 0.34030 1.15900 0.83126 0.79712 0.73072 0.93263 0.95944 1.23133 0.03422 0.10769 0.42297 1.15919 0.83097 0.85135 0.62047 1.03736 1.03332 1.04685 0.02659 0.08228 0.29622 1.15994 0.82990 0.90931 0.84644 1.00862 0.79308 1.06234 0.13568 0.20238 0.06004 1.15986 0.83005 0.90224 0.85244 0.99862 0.84486 1.04128 0.09630 0.22326 0.12502 1.15951 0.83051 0.89724 0.58186 1.02111 0.96935 0.98498 0.16530 0.08536 0.28260 1.17426 0.81417 0.73313 0.63262 0.89553 0.87152 0.89753 0.16633 0.13103 0.13072 1.17433 0.81403 0.74418 0.64745 0.85083 0.85444 0.94498 0.15014 0.11366 0.12527 1.17435 0.81393 0.76545 0.30248 0.83328 0.81386 0.95004 -0.14954 0.17948 -0.23738 1.17428 0.81421 0.73635 0.62503 0.94607 0.79547 0.91582 0.20021 0.06872 0.12601 1.17431 0.81391 0.74937 0.54578 0.92670 0.80813 0.91808 0.19771 0.25106 0.22880 1.17432 0.81398 0.74933 0.54659 0.92629 0.79574 0.92431 0.09744 0.24839 0.15693 1.17437 0.81381 0.76288 0.36552 0.92887 0.75256 0.91673 -0.15446 0.16338 -0.14004 1.17421 0.81433 0.72851 0.66609 0.93472 0.90820 0.88810 0.21581 0.17027 0.14085 1.17425 0.81378 0.76655 0.36641 0.85056 0.84508 0.94497 0.05269 0.20271 0.03246 1.17436 0.81394 0.75822 0.53899 0.93675 0.75926 0.93206 0.05365 0.19744 0.10369 1.17431 0.81416 0.77140 0.45048 0.99753 0.83942 0.78880 0.12307 0.02558 0.15672 1.17431 0.81417 0.77139 0.44650 0.85319 0.96285 0.81003 -0.00414 0.13141 0.17789 1.17413 0.81429 0.72494 0.72247 0.94676 0.93820 0.87703 0.21722 0.22758 0.15999 1.17436 0.81409 0.76117 0.53773 0.91945 0.93354 0.78145 -0.06008 0.14283 0.18872 1.17436 0.81409 0.76083 0.53930 0.96989 0.89098 0.77395 0.13524 -0.02079 0.15884 1.17441 0.81409 0.76893 0.50791 0.95066 0.91340 0.74928 0.04156 0.07013 0.15709 1.17425 0.81372 0.76671 0.26499 0.87049 0.92406 0.83179 -0.03140 -0.40538 0.11491 1.17429 0.81388 0.74052 0.70127 0.95008 0.81509 0.85329 0.10062 -0.04314 0.23024 1.17429 0.81388 0.74042 0.70574 0.89871 0.86294 0.85695 0.07776 -0.02185 0.23344 1.17427 0.81399 0.77074 0.29434 0.81549 0.94608 0.86806 -0.07635 -0.25411 0.16582 1.17432 0.81398 0.75331 0.54539 0.93407 0.92814 0.77655 0.14942 0.16166 0.18612 1.17432 0.81399 0.75334 0.54123 0.90447 0.95304 0.78163 0.13249 0.18219 0.18978 0.51793 0.22191 0.51758 0.23063 0.51298 0.22565 0.51224 0.21200 0.51737 0.22918 0.52157 0.27512 0.51841 0.22077 0.51758 0.22756 0.51188 0.25038 0.51484 0.27682 0.51212 0.24579 0.51141 0.20760 0.51168 0.18757 0.51246 0.19195 0.50941 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-0.00442 -0.04252 -0.04129 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 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 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 0.74385 1.22399 0.97498 1.00971 1.09675 0.92393 1.80283 1.78326 1.80095 0.22692 0.22877 0.22767 0.92866 0.67630 0.89794 0.92542 0.57650 0.93099 0.74385 1.22399 0.97498 1.00960 1.09648 0.92119 1.79462 1.79108 1.80139 0.22768 0.22818 0.22765 0.82251 0.77554 0.90347 0.78173 0.72971 0.93813 1.13278 0.85879 0.99408 0.93028 1.15068 1.09413 1.03619 0.32595 0.30295 0.35977 1.13278 0.85880 0.99382 0.92996 1.35397 0.89771 1.02981 0.43666 0.19788 0.35665 1.15912 0.83113 0.81050 0.73216 0.94077 1.01955 1.12285 0.03276 0.18604 0.29812 1.15929 0.83098 0.84520 0.67786 1.00842 1.01769 1.03661 0.04708 0.19457 0.23338 1.15997 0.82993 0.90678 0.84474 0.91154 1.05737 0.86785 -0.00482 0.20670 0.24608 1.15986 0.83009 0.89591 0.83824 0.90055 1.08457 0.88009 0.00141 0.23479 0.27046 1.15965 0.83048 0.89445 0.64235 0.99586 0.94952 0.96640 0.16895 0.07139 0.29807 1.17430 0.81422 0.73337 0.65504 0.86797 0.86598 0.90793 0.16288 0.11817 0.17788 1.17436 0.81412 0.73968 0.66877 0.85162 0.86272 0.91505 0.16301 0.10358 0.13741 1.17442 0.81404 0.76934 0.31343 0.83984 0.89056 0.83294 -0.12107 -0.07198 0.05963 1.17433 0.81425 0.73558 0.64630 0.94689 0.80207 0.88083 0.19171 0.05345 0.13859 1.17428 0.81397 0.74215 0.54896 0.92468 0.87519 0.84731 0.16579 0.22523 0.24234 1.17430 0.81405 0.74606 0.55877 0.90818 0.89624 0.83620 0.02746 0.17458 0.22192 1.17446 0.81379 0.76252 0.41297 0.91952 0.85423 0.78287 -0.17014 -0.03862 0.08417 1.17423 0.81438 0.72571 0.68809 0.93751 0.86751 0.90892 0.22390 0.12368 0.17985 1.17432 0.81390 0.76177 0.41292 0.85128 0.88719 0.86126 -0.00022 0.11730 0.16876 1.17439 0.81396 0.75556 0.57387 0.95265 0.86304 0.79205 0.07349 0.11547 0.17748 1.17441 0.81419 0.77178 0.46661 0.98731 0.80222 0.79326 0.11475 0.08628 0.10419 1.17441 0.81420 0.77201 0.46356 0.82760 0.88781 0.86755 -0.01062 0.15297 0.16479 1.17417 0.81429 0.72481 0.72884 0.94061 0.88265 0.91540 0.21664 0.17917 0.21422 1.17440 0.81413 0.76088 0.54596 0.91209 0.86007 0.84104 -0.06378 0.16296 0.17421 1.17440 0.81414 0.76079 0.54606 0.96266 0.83167 0.81911 0.12779 0.06099 0.08534 1.17446 0.81414 0.76814 0.53016 0.94124 0.83261 0.80990 0.04276 0.11568 0.12216 1.17434 0.81392 0.76614 0.31030 0.87049 0.89187 0.82687 -0.03529 -0.25462 0.17090 1.17446 0.81385 0.74131 0.74601 0.94063 0.77935 0.82185 0.05536 -0.04677 0.23870 1.17446 0.81392 0.74179 0.70458 0.87013 0.83305 0.83680 0.04449 -0.07065 0.23620 1.17440 0.81399 0.77124 0.35962 0.79183 0.93525 0.84363 -0.08448 -0.24776 0.19958 1.17434 0.81402 0.75390 0.55306 0.93623 0.92260 0.77133 0.13731 0.13755 0.19181 1.17435 0.81401 0.75436 0.55520 0.89522 0.95948 0.77313 0.09193 0.17337 0.19494 0.51307 0.22396 0.51375 0.22022 0.51043 0.23274 0.50914 0.19231 0.51450 0.24196 0.51643 0.26930 0.52062 0.27056 0.51576 0.23567 0.50656 0.25259 0.50904 0.27084 0.50900 0.24124 0.50680 0.20398 0.50888 0.20663 0.50897 0.20752 0.50327 0.23064 0.50381 0.23496 0.51295 0.29299 0.50602 0.21592 0.50602 0.21597 0.50730 0.20345 0.49931 0.17921 0.49938 0.18116 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 Cl 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 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 0.020577 0.008206 -0.185594 -0.188038 -0.132990 -0.051070 -0.026155 -0.095973 0.022880 -0.477736 -0.430330 0.498849 -0.383999 -0.559907 -0.357766 0.404232 -0.643788 -0.048470 -0.291949 -0.115013 -0.114262 -0.790801 -0.181974 -0.182941 -0.151255 0.465094 -0.264753 -0.184768 0.442702 -0.392155 -0.386001 0.262961 0.266032 0.256825 0.298544 0.243542 0.214264 0.208819 0.248572 0.240848 0.220120 0.249760 0.289222 0.284488 0.283507 0.266093 0.261227 0.194064 0.278057 0.278015 0.289248 0.321479 0.319459 1.00000 1.29242692e+01 -6.24299665e-01 1.44139740e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 32.8502 -1.5868 0.3664 32.8906 -29.6191 -163.8978 -184.1841 -33.2566 3.5014 -16.5262 96.2812 -37.9974 -58.2838 -33.2566 3.5014 -16.5262 2163.3841 -66.0032 -65.0160 223.1324 -192.5623 30.6014 83.2769 -37.6029 -9.5785 -78.9449 -24719.5345 -3843.3525 -765.1310 -2535.9109 244.6656 243.5514 3.9209 -68.4963 133.2433 -5010.4503 -4967.4020 -754.6313 -512.7931 134.9415 61.7490 0 -2193.668715 6.867E-9 7.456E-6 71.5827368,-28.2501536,-43.3325832,-24.7254779,2.6031884,-12.2868554 C01 [X(C22H22Cl2N5O2)] 13.4740909 -0.8815633 -0.0721051 @ -0.000005098 -0.000010729 -0.000006999 -0.000002232 0.000016192 0.000006602 -0.000007367 0.000010331 -0.000001635 0.000000401 -0.000004109 -0.000005203 0.000022745 0.000007453 0.000008965 -0.000021533 0.000003875 0.000001128 0.000024331 -0.000002070 0.000001750 -0.000027967 -0.000006650 -0.000003169 0.000007536 0.000000985 0.000014178 -0.000014496 0.000007696 0.000000376 0.000010506 -0.000009272 -0.000004020 -0.000010372 0.000004281 -0.000012288 0.000001830 -0.000002573 -0.000000584 -0.000008672 -0.000008199 0.000006979 -0.000001911 -0.000004290 0.000001717 0.000020032 0.000000683 0.000003391 0.000004825 -0.000002635 -0.000004463 -0.000021136 -0.000004590 0.000000969 0.000002557 0.000005587 -0.000003057 0.000002386 -0.000008926 0.000003560 0.000013779 0.000000442 0.000002459 -0.000006657 -0.000000715 0.000000175 -0.000001106 0.000001635 0.000000621 -0.000003280 0.000000938 -0.000001060 0.000001408 -0.000003008 0.000003687 0.000021855 -0.000002084 -0.000010841 -0.000007156 0.000034275 0.000013112 0.000006289 -0.000014680 -0.000007099 0.000000798 0.000000812 -0.000003633 0.000002036 -0.000005403 -0.000004250 -0.000011667 0.000008765 0.000006818 -0.000003410 -0.000001026 0.000002243 0.000002429 0.000000151 -0.000005313 -0.000001616 -0.000003778 -0.000001731 0.000000497 0.000000604 0.000001522 0.000001704 -0.000003951 0.000000277 0.000002056 -0.000004293 -0.000008611 0.000003481 0.000000239 -0.000003643 -0.000001641 -0.000002370 0.000000944 0.000002002 -0.000002806 -0.000001716 0.000000149 -0.000000154 -0.000001663 -0.000000143 -0.000000297 -0.000001916 0.000000031 -0.000002237 -0.000001031 -0.000000581 0.000000549 0.000002647 -0.000000373 -0.000001764 0.000000200 -0.000000002 0.000001797 0.000001684 0.000000759 0.000003290 0.000000635 0.000000879 0.000001222 0.000001503 -0.000001650 0.000000133 0.000002447 -0.000000254 -0.000001789 0.000000759 -0.000001037 -0.000001075 0.000001916 0.000000753 0.000003461 -0.000000731 0.000003301 0.000000078 0.000001392 437.17369999999966 AuxInfo=1/0/N:17,22,13,25,23,24,15,19,20,21,11,10,14,30,31,16,12,29,27,28,18,26,1,2,7,8,6,5,9,3,4/E:(5,6)(9,10)(14,15)(19,20)(23,24)(30,31)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.2,26.2,30.1,31.1/rA:53ClClO1O1NNN2N2NCCC3CC3C3C3CC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s3s4;s5;s6s10;s5;s5;s12;s12;s14;s13;s7s16;s15s18;s6;s6;s16;s20;s21;s23s24;s8;s1s26;s2s26;s9;s27s29;s28s29;s10;s10;s11;s11;s13;s13;s14;s15;s17;s17;s17;s19;s20;s21;s22;s22;s22;s23;s24;s25;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2081 CBGUSER 000116785 EM64L-G09RevD.01 21-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C22H22Cl2N5O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 437.17369999999966 1 1 AuxInfo=1/0/N:17,22,13,25,23,24,15,19,20,21,11,10,14,30,31,16,12,29,27,28,18,26,1,2,7,8,6,5,9,3,4/E:(5,6)(9,10)(14,15)(19,20)(23,24)(30,31)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.2,26.2,30.1,31.1/rA:53ClClO1O1NNN2N2NCCC3CC3C3C3CC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s3s4;s5;s6s10;s5;s5;s12;s12;s14;s13;s7s16;s15s18;s6;s6;s16;s20;s21;s23s24;s8;s1s26;s2s26;s9;s27s29;s28s29;s10;s10;s11;s11;s13;s13;s14;s15;s17;s17;s17;s19;s20;s21;s22;s22;s22;s23;s24;s25;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21090.inp" -scrdir="/scratch/" chk=000116785-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 000116785 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 35 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 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 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 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 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 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 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| 0.000279 0.000053 0.080962 0.023619 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.263086e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3059.3191755548 370 856 370 119 119 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 53 53 53 1.00e+00 60 F C22H22Cl2N5O2(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 0 437.17369999999966 AuxInfo=1/0/N:17,22,13,25,23,24,15,19,20,21,11,10,14,30,31,16,12,29,27,28,18,26,1,2,7,8,6,5,9,3,4/E:(5,6)(9,10)(14,15)(19,20)(23,24)(30,31)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.2,26.2,30.1,31.1/rA:53ClClO1O1NNN2N2NCCC3CC3C3C3CC3C3C3C3CC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s3s4;s5;s6s10;s5;s5;s12;s12;s14;s13;s7s16;s15s18;s6;s6;s16;s20;s21;s23s24;s8;s1s26;s2s26;s9;s27s29;s28s29;s10;s10;s11;s11;s13;s13;s14;s15;s17;s17;s17;s19;s20;s21;s22;s22;s22;s23;s24;s25;s30;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2808708 0.0401277 0.0361317 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= 28441 NPrTT= 143560 LenC2= 19713 LenP2D= 58348. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 370 RedAO= T EigKep= 3.64D-04 NBF= 370 NBsUse= 370 1.00D-06 EigRej= -1.00D+00 NBFU= 370 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= 329 329 330 330 330 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -2193.09622274607 -2193.21570474902 -0.119482002950 -2191.71128511235 1.504419636671 -2193.19741319104 -1.486128078691 -2188.81243084837 4.384982342676 -2192.30521554367 -3.492784695302 -2193.56215691935 -1.256941375683 -2193.61036331212 -0.048206392768 -2193.62698819325 -0.016624881126 -2193.66239405989 -0.035405866647 -2193.63880813967 0.023585920222 -2193.65096407380 -0.012155934125 -2193.66689343194 -0.015929358142 -2193.66843624341 -0.001542811471 -2193.66835760144 0.000078641968 -2193.66852324174 -0.000165640300 -2193.66852963249 -0.000006390751 -2193.66853078279 -0.000001150293 -2193.66864919333 -0.000118410542 -2193.66866206839 -0.000012875058 -2193.66822101744 0.000441050945 -2193.66861139394 -0.000390376502 -2193.66865988432 -0.000048490375 -2193.66866352068 -0.000003636362 -2193.66866353859 -0.000000017907 -2193.66866353855 0.000000000037 -2193.66866353902 -0.000000000466 -2193.66866353913 -0.000000000118 -2193.66866353919 -0.000000000060 -2193.66866354 29 2.185061610556e+03 -1.124589487542e+04 3.807845425770e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 434404 IEndB= 434404 NGot= 402653184 MDV= 402372691 LenX= 402372691 LenY= 402235350 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652280 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= 570000000 NMat= 162 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 2.99D-14 1.00D-09 XBig12= 4.25D+05 6.45D+02. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 2.99D-14 1.00D-09 XBig12= 9.83D+04 6.45D+01. 159 vectors produced by pass 2 Test12= 2.99D-14 1.00D-09 XBig12= 2.55D+02 1.09D+00. 159 vectors produced by pass 3 Test12= 2.99D-14 1.00D-09 XBig12= 1.87D-01 3.92D-02. 116 vectors produced by pass 4 Test12= 2.99D-14 1.00D-09 XBig12= 3.65D-05 5.31D-04. 20 vectors produced by pass 5 Test12= 2.99D-14 1.00D-09 XBig12= 5.00D-09 5.04D-06. 3 vectors produced by pass 6 Test12= 2.99D-14 1.00D-09 XBig12= 7.53D-13 1.14D-07. 1 vectors produced by pass 7 Test12= 2.99D-14 1.00D-09 XBig12= 1.40D-15 2.87D-09. InvSVY: IOpt=1 It= 1 EMax= 1.14D-13 Solved reduced A of dimension 776 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 660.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 1451.788 -113.807 361.608 7.765 -13.605 168.216 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12924.600S 2017-08-22T00:35:45.000+02:00 -100.78764 -100.78275 -18.86007 -18.85993 -14.27150 -14.26302 -14.16132 -14.13770 -14.13356 -10.13072 -10.13044 -10.10700 -10.09299 -10.09220 -10.09211 -10.08970 -10.07237 -10.06507 -10.06095 -10.05653 -10.05331 -10.05046 -10.02987 -10.02865 -10.01628 -10.01324 -10.01275 -10.01210 -10.01053 -9.99539 -9.98158 -9.26648 -9.26150 -7.09270 -7.08772 -7.07860 -7.07760 -7.07362 -7.07262 -1.17015 -1.09871 -1.04050 -1.01574 -1.00612 -0.92959 -0.91975 -0.89019 -0.88868 -0.87493 -0.85627 -0.85148 -0.83317 -0.80714 -0.80651 -0.78568 -0.76995 -0.76598 -0.75952 -0.74456 -0.73170 -0.71629 -0.69720 -0.67239 -0.65816 -0.65177 -0.64040 -0.62828 -0.62182 -0.61099 -0.60212 -0.59883 -0.58689 -0.57931 -0.57456 -0.56713 -0.56324 -0.55192 -0.54423 -0.54062 -0.52949 -0.52140 -0.51134 -0.50873 -0.50172 -0.49975 -0.49495 -0.49312 -0.49036 -0.48288 -0.48182 -0.47945 -0.47729 -0.46967 -0.46572 -0.46057 -0.45578 -0.44257 -0.43931 -0.43752 -0.43003 -0.42609 -0.42264 -0.42141 -0.41863 -0.41140 -0.40258 -0.39541 -0.36615 -0.35919 -0.35514 -0.34126 -0.32973 -0.32723 -0.32445 -0.31535 -0.30571 -0.29792 -0.28861 -0.26464 -0.25951 -0.22594 -0.21445 -0.18748 -0.14241 -0.13738 -0.11848 -0.11718 -0.10461 -0.10082 -0.09834 -0.07166 -0.07048 -0.05836 -0.05336 -0.04838 -0.03190 -0.02750 -0.02344 -0.01608 -0.00933 -0.00437 0.00285 0.00568 0.00637 0.00745 0.01189 0.01492 0.01776 0.02133 0.03052 0.03626 0.05050 0.05401 0.05810 0.06558 0.06794 0.06970 0.07344 0.07772 0.08311 0.08493 0.08796 0.09108 0.09640 0.09939 0.10449 0.10742 0.11066 0.11752 0.12014 0.12704 0.12910 0.13562 0.13667 0.13992 0.15238 0.15392 0.15678 0.15828 0.16413 0.16661 0.17350 0.17579 0.18196 0.18450 0.18807 0.19130 0.19429 0.19996 0.20112 0.20764 0.21076 0.21364 0.21605 0.22324 0.22427 0.23855 0.24146 0.24524 0.24828 0.25013 0.25179 0.25652 0.25992 0.26481 0.26990 0.27371 0.27593 0.27908 0.28637 0.29086 0.29549 0.29820 0.30295 0.30670 0.30803 0.30944 0.31363 0.32232 0.32484 0.32788 0.33128 0.33215 0.33648 0.35519 0.35597 0.36214 0.37035 0.37872 0.38515 0.39533 0.40161 0.40543 0.40854 0.42040 0.43022 0.43778 0.44130 0.44674 0.45001 0.45377 0.46235 0.46832 0.47205 0.47461 0.49360 0.49931 0.50584 0.51093 0.52257 0.52723 0.53118 0.54276 0.54722 0.56420 0.57582 0.58027 0.58188 0.60359 0.61134 0.61758 0.62644 0.62959 0.63341 0.65080 0.66099 0.67236 0.67877 0.68222 0.68708 0.69816 0.70579 0.73639 0.74394 0.74975 0.75790 0.76403 0.76678 0.77041 0.78125 0.80904 0.82148 0.82890 0.83372 0.84849 0.85068 0.85719 0.86573 0.87442 0.88294 0.89526 0.90803 0.91434 0.91899 0.94399 0.94868 0.97564 0.98326 0.98671 0.99437 0.99757 1.00066 1.00678 1.01326 1.01828 1.02212 1.02896 1.04765 1.05774 1.07307 1.08046 1.09607 1.10802 1.12164 1.14485 1.16792 1.19222 1.19990 1.21572 1.23334 1.26080 1.28522 1.31397 1.31872 1.35674 1.36827 1.38176 1.43612 1.47670 1.49612 1.69654 5.80260 5.80395 5.82804 5.83905 5.84494 5.86820 8.72877 8.78634 22.14163 22.14926 22.19979 22.29365 22.35893 22.37921 22.40536 22.45249 22.45996 22.46186 22.46767 22.46983 22.48766 22.52351 22.54034 22.55009 22.55425 22.56295 22.59948 22.64552 22.67905 22.69901 31.26834 31.27963 31.37749 31.42812 31.49786 41.38924 41.49973 217.62715 217.69820 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 Cl 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 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 0.020534 0.008152 -0.185589 -0.188039 -0.132924 -0.050997 -0.026146 -0.095954 0.022875 -0.477784 -0.430218 0.498832 -0.384039 -0.559720 -0.357755 0.404110 -0.643824 -0.048446 -0.291968 -0.115106 -0.114338 -0.790730 -0.181958 -0.182894 -0.151304 0.464829 -0.264686 -0.184530 0.442781 -0.392256 -0.386044 0.263012 0.266013 0.256807 0.298492 0.243554 0.214278 0.208759 0.248550 0.240854 0.220120 0.249765 0.289198 0.284472 0.283530 0.266085 0.261223 0.194061 0.278084 0.278010 0.289257 0.321528 0.319482 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 28 29 30 31 Cl 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 C C C 0.020534 0.008152 -0.185589 -0.188039 -0.132924 -0.050997 -0.026146 -0.095954 0.022875 0.051242 0.125081 0.498832 0.073793 -0.350961 -0.109205 0.404110 0.066914 -0.048446 -0.002769 0.169366 0.169192 -0.069361 0.096126 0.095116 0.137953 0.464829 -0.264686 -0.184530 0.442781 -0.070728 -0.066562 1.00000 1.34917820e+01 -5.15785276e-01 -2.04922651e-01 1.45178834e+03 -1.13807302e+02 3.61607974e+02 7.76516758e+00 -1.36048084e+01 1.68216436e+02 -4.6199 -2.0741 -0.0013 0.0009 0.0019 3.7018 11.5563 12.5170 17.1819 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.4818 12.3537 17.1618 25.3481 31.6092 39.5078 53.4993 55.2046 67.2148 72.5941 83.3158 101.8257 106.2610 114.5538 124.9176 135.9425 159.2740 181.9808 200.4369 202.7998 209.5712 214.6901 218.9320 238.3721 252.4029 270.1306 310.8785 332.3403 338.7649 352.7362 371.9588 384.4785 389.5088 395.3259 400.3264 437.1377 462.4094 466.9857 491.5054 501.1764 513.0358 521.7259 532.3959 542.2200 561.0618 585.0240 606.2607 612.6812 641.6391 673.0661 681.2421 693.8235 700.1307 733.0764 747.3577 753.4105 762.7708 770.1228 789.8783 800.5613 813.1512 817.0359 823.7881 836.8506 844.3927 859.2594 872.9961 914.5024 921.9568 923.2250 936.0209 968.1539 978.3318 985.6006 994.8926 1007.2813 1008.4725 1020.8797 1041.3661 1042.3106 1043.3247 1053.9460 1078.2988 1091.1552 1100.7105 1116.8921 1145.9545 1152.5726 1169.9205 1175.5581 1182.4770 1183.6065 1197.7332 1204.4279 1213.4253 1225.8830 1249.2896 1262.4585 1289.7187 1296.6701 1322.0186 1340.5936 1347.8994 1351.4008 1352.3059 1362.5371 1374.7165 1377.2656 1377.6984 1395.5164 1397.1154 1400.2747 1405.7302 1406.7474 1440.5212 1450.8986 1457.6601 1468.1417 1474.2008 1477.9442 1482.0088 1489.4655 1493.8885 1498.2847 1512.1064 1536.1836 1551.8431 1556.1262 1578.8534 1604.7006 1617.7977 2993.0206 2995.0118 3001.6441 3006.6697 3043.0009 3055.2453 3064.7416 3079.6001 3092.8070 3095.4687 3104.2477 3113.9227 3132.8541 3157.2218 3177.5225 3181.0640 3181.7715 3188.1663 3190.0290 3191.9884 3198.9868 3207.0765 9.5442 6.8228 6.4251 7.1586 4.1717 4.3485 4.0387 16.2961 4.8822 4.6209 3.5784 1.2318 3.1644 5.0120 7.8799 7.8425 15.9669 3.8370 2.6686 5.0843 7.3388 3.4213 1.7335 5.0014 2.7048 3.3315 7.9677 4.2693 22.5523 8.0916 5.0895 3.1070 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