Gaussian 09 GINC-KIMIK2034 CBGUSER 000104257 EM64L-G09RevD.01 28-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 399.1422999999997 0 1 AuxInfo=1/0/N:20,28,26,27,24,25,16,18,21,22,11,12,13,14,10,19,15,9,8,17,23,1,2,7,6,3,4,5/E:(3,4)(5,6)(9,10)(11,12)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,26.1,28.1/rA:52ClClO1OO1NNC3CC3CCCC3C3C3C3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s8;s6;s6;s9;s8;s14;s10;s3s7s15;s15s16;s13;s10;s1s11;s2s12;s4s5s9;s19;s19;s24;s25;s26s27;s9;s11;s11;s12;s12;s13;s13;s14;s7;s16;s18;s20;s20;s20;s21;s21;s22;s22;s24;s25;s26;s27;s28;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19710.inp" -scrdir="/scratch/" chk=000104257.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000104257 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 35 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 18 19 19 20 20 20 21 21 22 22 24 24 25 25 26 26 27 27 28 21 22 17 23 52 23 8 11 12 9 17 37 10 14 13 23 29 16 20 21 30 31 22 32 33 19 34 35 15 36 17 18 18 38 39 24 25 40 41 42 43 44 45 46 26 47 27 48 28 49 28 50 51 1.7814 1.7813 1.2282 1.3546 0.9808 1.2266 1.4123 1.4484 1.4485 1.4415 1.3877 1.0145 1.3948 1.395 1.5342 1.5216 1.0967 1.3949 1.4942 1.5205 1.0962 1.0967 1.5207 1.0964 1.0965 1.5097 1.0981 1.0981 1.3949 1.0858 1.4857 1.3948 1.3949 1.0869 1.0869 1.395 1.3949 1.0938 1.094 1.0965 1.0946 1.0938 1.0944 1.0929 1.3947 1.0867 1.3949 1.0864 1.395 1.0863 1.3948 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 8 8 11 9 9 17 6 6 10 7 7 7 13 13 23 8 8 16 6 6 6 21 21 30 6 6 6 22 22 32 9 9 9 19 19 34 8 8 15 14 14 17 10 10 18 3 3 7 15 15 16 13 13 24 10 10 10 40 40 41 1 1 1 11 11 43 2 2 2 12 12 45 4 4 5 19 19 26 19 19 27 24 24 28 25 25 28 26 26 27 4 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 52 11 12 12 17 37 37 10 14 14 13 23 29 23 29 29 16 20 20 21 30 31 30 31 31 22 32 33 32 33 33 19 34 35 34 35 35 15 36 36 17 18 18 18 38 38 7 15 15 16 39 39 24 25 25 40 41 42 41 42 42 11 43 44 43 44 44 12 45 46 45 46 46 5 9 9 26 47 47 27 48 48 28 49 49 28 50 50 27 51 51 111.9553 120.3585 120.3542 119.2842 122.5386 116.9501 120.4434 120.7612 119.2373 120.0015 111.1265 111.1484 108.0784 109.9737 109.6113 106.779 119.9975 121.1478 118.8547 111.0227 110.855 110.3394 107.8067 110.5537 106.1247 111.0205 109.6265 112.0308 109.2625 107.7794 106.9996 112.9625 109.9317 110.0224 109.081 108.9941 105.5767 119.9982 118.6992 121.2887 120.0159 120.0003 119.9838 120.0014 120.8563 119.142 124.7782 119.2329 115.9789 120.0011 121.0614 118.9368 120.0008 120.0043 119.9948 110.8956 112.2401 110.5996 109.9344 107.2958 105.6349 111.4238 107.4384 106.6846 111.0665 111.9837 108.0091 111.427 107.1699 107.4895 109.9294 113.0286 107.5445 122.1991 114.8362 122.9639 119.9969 120.8136 119.1891 120.0015 120.9556 119.0399 120.0122 119.977 120.0108 120.0052 120.0007 119.994 119.9894 119.9987 120.0119 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 52 52 11 11 12 12 8 8 8 12 12 12 8 8 8 11 11 11 17 17 17 37 37 37 9 9 37 37 6 6 14 14 6 6 10 10 7 7 7 23 23 23 29 29 29 7 7 13 13 29 29 8 8 20 20 8 8 8 16 16 16 6 6 6 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 9 9 34 34 35 35 8 8 36 36 14 14 18 18 14 14 17 17 10 10 38 38 13 13 25 25 13 13 24 24 19 19 47 47 19 19 48 48 24 24 49 49 25 25 50 50 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 23 23 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 9 9 9 9 9 9 17 17 17 17 10 10 10 10 14 14 14 14 13 13 13 13 13 13 13 13 13 23 23 23 23 23 23 16 16 16 16 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 19 19 19 19 19 19 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 5 9 10 14 10 14 21 30 31 21 30 31 22 32 33 22 32 33 13 23 29 13 23 29 3 15 3 15 16 20 16 20 15 36 15 36 19 34 35 19 34 35 19 34 35 4 5 4 5 4 5 18 38 18 38 40 41 42 40 41 42 1 43 44 1 43 44 1 43 44 2 45 46 2 45 46 2 45 46 24 25 24 25 24 25 17 18 17 18 3 7 3 7 16 39 16 39 15 39 15 39 26 47 26 47 27 48 27 48 28 49 28 49 28 50 28 50 27 51 27 51 26 51 26 51 0.0407 -179.6329 -120.0079 60.002 59.3455 -120.6447 59.7733 179.5745 -63.1555 -119.5869 0.2143 117.4843 119.7726 -119.4136 -0.7838 -60.8672 59.9466 178.5764 91.2684 -145.9034 -29.0391 -91.7217 31.1065 147.9707 -0.0015 -178.8446 -176.9098 4.2471 -179.9891 -0.007 0.001 179.9831 -179.9954 -1.3357 0.0144 178.6741 61.8364 -60.2571 -176.1161 -61.666 176.2404 60.3814 -178.7677 59.1387 -56.7203 -4.8751 175.4541 118.6145 -61.0563 -122.531 57.7981 -0.0163 179.7813 -179.9988 -0.2012 -84.5869 38.8068 156.5009 95.3954 -141.211 -23.5168 179.6334 59.8895 -60.9606 58.031 -61.7129 177.4371 -57.5615 -177.3053 61.8446 -60.364 -179.0242 60.8081 178.6077 59.9475 -60.2201 62.6761 -55.984 -176.1517 -90.0231 90.0001 32.5466 -147.4302 147.3539 -32.6229 -179.9889 -0.0144 1.3868 -178.6386 -151.9179 26.9932 28.1076 -152.9813 -0.001 -179.6772 179.9736 0.2974 0.0163 179.6994 -179.7848 -0.1017 -179.9876 -0.2312 -0.0109 179.7455 -179.999 0.6375 0.0242 -179.3392 -0.0095 -179.9736 -179.7699 0.266 -0.0172 -179.8782 179.3584 -0.5026 0.0166 179.9943 179.9807 -0.0416 -0.0032 -179.9809 179.8578 -0.1199 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 279 312 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= 25200 NPrTT= 125908 LenC2= 21179 LenP2D= 63294. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 4.48D-04 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 279 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00211 0.00243 0.00387 0.00466 0.00498 0.00533 0.00696 0.00770 0.00870 0.01187 0.01278 0.01566 0.01572 0.01642 0.01800 0.01943 0.02093 0.02104 0.02121 0.02156 0.02156 0.02157 0.02157 0.02157 0.02159 0.02160 0.02162 0.02168 0.02228 0.02294 0.02488 0.02933 0.03373 0.04006 0.04191 0.04331 0.04536 0.04780 0.04929 0.05472 0.05524 0.05588 0.05623 0.05640 0.05732 0.05819 0.06459 0.07132 0.07287 0.08000 0.08970 0.09146 0.09813 0.12550 0.12982 0.13067 0.14893 0.15602 0.15877 0.15903 0.15962 0.15974 0.15995 0.15998 0.15999 0.16000 0.16001 0.16004 0.16017 0.16043 0.16060 0.16106 0.16289 0.17981 0.19781 0.20474 0.21310 0.22003 0.22020 0.22179 0.22236 0.22450 0.22586 0.22848 0.23397 0.23498 0.23601 0.24027 0.24291 0.24537 0.24797 0.24827 0.25130 0.25328 0.25676 0.27279 0.27539 0.29407 0.30051 0.30312 0.30616 0.31638 0.32749 0.33168 0.33869 0.33893 0.33972 0.33995 0.34052 0.34116 0.34128 0.34271 0.34296 0.34319 0.34347 0.34399 0.34412 0.34511 0.35120 0.35173 0.35187 0.35256 0.35263 0.35281 0.35283 0.35463 0.36456 0.38370 0.38656 0.39524 0.41228 0.42226 0.42487 0.43690 0.44254 0.45274 0.45927 0.46287 0.46449 0.46479 0.46497 0.46613 0.47475 0.47984 0.50557 0.51180 0.52879 0.71762 0.87035 0.92338 RFO step: Lambda=-7.22346041D-08. 1 2 0.00136399 0.00000083 0.00000042 0.00000004 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 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 3.57845 3.57081 2.40959 2.64860 1.87959 2.35879 2.72067 2.78905 2.78346 2.76480 2.61839 1.93037 2.70778 2.68205 2.97799 2.87750 2.09449 2.68087 2.86725 2.90271 2.08849 2.09879 2.90848 2.10438 2.08073 2.87034 2.08693 2.08767 2.67197 2.07057 2.84179 2.67543 2.65856 2.07232 2.06762 2.68319 2.68346 2.09407 2.08738 2.08541 2.07739 2.07689 2.08257 2.08017 2.67179 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2.70787 2.68206 2.97797 2.87761 2.09447 2.68084 2.86726 2.90270 2.08850 2.09879 2.90847 2.10435 2.08073 2.87036 2.08698 2.08768 2.67205 2.07055 2.84192 2.67537 2.65859 2.07234 2.06764 2.68322 2.68346 2.09410 2.08740 2.08542 2.07740 2.07691 2.08259 2.08019 2.67181 2.07314 2.67098 2.07316 2.67326 2.07117 2.67270 2.07132 2.07107 1.91682 2.08650 2.08934 2.03064 2.09795 2.05855 2.11916 2.09850 2.10062 2.08294 1.97235 1.95798 1.88118 1.91199 1.85151 1.88337 2.06393 2.13122 2.08690 1.91427 1.88773 1.98997 1.89258 1.91599 1.86021 2.02814 1.91361 1.90137 1.84809 1.89748 1.86861 1.98186 1.84612 1.86654 1.94176 1.93621 1.88601 2.11946 2.07348 2.09018 2.13810 2.08213 2.06292 2.13235 2.06673 2.08369 2.11780 2.13607 2.02929 2.08539 2.07378 2.12387 2.10724 2.10698 2.06879 1.96129 1.93491 1.92944 1.87533 1.86445 1.89549 1.90898 1.84846 1.84308 1.95408 1.96793 1.93384 1.95278 1.84122 1.83755 1.93186 1.97338 1.92048 2.13546 1.96545 2.18183 2.11051 2.08149 2.09102 2.10719 2.08356 2.09241 2.09378 2.09149 2.09785 2.09752 2.09073 2.09491 2.08853 2.09649 2.09809 0.01040 -3.10057 -2.46509 0.62539 1.10196 -2.09075 1.14201 -3.08020 -1.01449 -2.41114 -0.35016 1.71555 1.72063 -2.46862 -0.42896 -1.00870 1.08523 3.12489 1.45544 -2.65561 -0.58468 -1.81586 0.35627 2.42720 0.04006 -3.11026 -2.96723 0.16564 3.10837 0.01837 0.01737 -3.07262 -3.10458 0.02438 -0.01365 3.11531 1.08306 -1.05115 -3.05853 -1.11396 3.03501 1.02763 3.14061 1.00640 -1.00098 -0.11039 3.06279 2.09482 -1.01518 -2.18003 0.99315 -0.01806 -3.12837 3.07328 -0.03702 -1.57955 0.51933 2.62236 1.61430 -2.57001 -0.46697 3.14036 1.09706 -1.09780 1.08241 -0.96089 3.12743 -0.94350 -2.98680 1.10152 -1.14865 3.08639 0.92261 3.00562 0.95747 -1.20631 1.00297 -1.04518 3.07423 -1.50872 1.61312 0.57159 -2.58975 2.67175 -0.48959 -3.14061 0.00961 0.01373 -3.11923 -2.67359 0.47683 0.45946 -2.67331 -0.00959 3.11421 3.14027 -0.01913 0.01424 -3.10902 3.12425 0.00098 3.11249 -0.04895 -0.00978 3.11197 -3.11419 0.03560 0.00808 -3.12531 0.00359 3.13316 -3.11805 0.01152 -0.00021 -3.13320 3.13314 0.00016 0.00446 3.13368 -3.12507 0.00416 -0.00613 -3.13535 3.12683 -0.00238 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000011 0.006032 0.001364 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.527997e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 2 3 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 16 16 18 19 19 20 20 20 21 21 22 22 24 24 25 25 26 26 27 27 28 21 22 17 23 52 23 8 11 12 9 17 37 10 14 13 23 29 16 20 21 30 31 22 32 33 19 34 35 15 36 17 18 18 38 39 24 25 40 41 42 43 44 45 46 26 47 27 48 28 49 28 50 51 1.8936 1.8896 1.2751 1.4016 0.9946 1.2482 1.4397 1.4759 1.4729 1.4631 1.3856 1.0215 1.4329 1.4193 1.5759 1.5227 1.1084 1.4187 1.5173 1.536 1.1052 1.1106 1.5391 1.1136 1.1011 1.5189 1.1044 1.1047 1.4139 1.0957 1.5038 1.4158 1.4069 1.0966 1.0941 1.4199 1.42 1.1081 1.1046 1.1036 1.0993 1.099 1.102 1.1008 1.4139 1.0971 1.4134 1.0971 1.4146 1.096 1.4143 1.0961 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 23 8 8 11 9 9 17 6 6 10 7 7 7 13 13 23 8 8 16 6 6 6 21 21 30 6 6 6 22 22 32 9 9 9 19 19 34 8 8 15 14 14 17 10 10 18 3 3 7 15 15 16 13 13 24 10 10 10 40 40 41 1 1 1 11 11 43 2 2 2 12 12 45 4 4 5 19 19 26 19 19 27 24 24 28 25 25 28 26 26 27 4 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 52 11 12 12 17 37 37 10 14 14 13 23 29 23 29 29 16 20 20 21 30 31 30 31 31 22 32 33 32 33 33 19 34 35 34 35 35 15 36 36 17 18 18 18 38 38 7 15 15 16 39 39 24 25 25 40 41 42 41 42 42 11 43 44 43 44 44 12 45 46 45 46 46 5 9 9 26 47 47 27 48 48 28 49 49 28 50 50 27 51 51 109.8212 119.5444 119.7072 116.3576 120.1992 117.9478 121.4221 120.2368 120.3515 119.3478 113.0061 112.1813 107.7828 109.5565 106.0843 107.9059 118.2541 122.1075 119.5733 109.6862 108.1595 114.0117 108.4275 109.7813 106.5847 116.2013 109.6547 108.9392 105.8845 108.7086 107.0663 113.5431 105.7737 106.9423 111.2658 110.9363 108.0624 121.4328 118.799 119.7641 122.5024 119.2986 118.1973 122.1721 118.4155 119.3884 121.3402 122.3837 116.2742 119.4844 118.8159 121.6916 120.7395 120.718 118.533 112.3783 110.8607 110.5488 107.4461 106.8256 108.6024 109.3745 105.913 105.5976 111.9553 112.762 110.7995 111.8843 105.4956 105.2808 110.6809 113.0722 110.0396 122.3487 112.6169 125.0092 120.9229 119.26 119.8073 120.7333 119.3787 119.8864 119.9651 119.8376 120.1937 120.1789 119.7903 120.029 119.6641 120.1198 120.2123 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 52 52 11 11 12 12 8 8 8 12 12 12 8 8 8 11 11 11 17 17 17 37 37 37 9 9 37 37 6 6 14 14 6 6 10 10 7 7 7 23 23 23 29 29 29 7 7 13 13 29 29 8 8 20 20 8 8 8 16 16 16 6 6 6 30 30 30 31 31 31 6 6 6 32 32 32 33 33 33 9 9 34 34 35 35 8 8 36 36 14 14 18 18 14 14 17 17 10 10 38 38 13 13 25 25 13 13 24 24 19 19 47 47 19 19 48 48 24 24 49 49 25 25 50 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 23 23 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 9 9 9 9 9 9 17 17 17 17 10 10 10 10 14 14 14 14 13 13 13 13 13 13 13 13 13 23 23 23 23 23 23 16 16 16 16 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 19 19 19 19 19 19 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 5 9 10 14 10 14 21 30 31 21 30 31 22 32 33 22 32 33 13 23 29 13 23 29 3 15 3 15 16 20 16 20 15 36 15 36 19 34 35 19 34 35 19 34 35 4 5 4 5 4 5 18 38 18 38 40 41 42 40 41 42 1 43 44 1 43 44 1 43 44 2 45 46 2 45 46 2 45 46 24 25 24 25 24 25 17 18 17 18 3 7 3 7 16 39 16 39 15 39 15 39 26 47 26 47 27 48 27 48 28 49 28 49 28 50 28 50 27 51 27 51 26 51 26 0.5963 -177.6633 -141.2538 35.8212 63.1106 -119.8144 65.386 -176.5357 -58.1784 -138.1854 -20.1071 98.2503 98.6449 -141.377 -24.5031 -57.7434 62.2348 179.1086 83.3123 -152.2272 -33.5775 -104.1132 20.3473 138.9969 2.2967 -178.2058 -170.0149 9.4826 178.0906 1.0411 0.9863 -176.0632 -177.8626 1.4022 -0.7617 178.5031 62.12 -60.1687 -175.1836 -63.7608 173.9505 58.9357 180.0081 57.7194 -57.2955 -6.2784 175.5167 120.0728 -58.1321 -124.8555 56.9397 -1.0412 -179.2501 176.0853 -2.1236 -90.4874 29.7689 150.2612 92.5009 -147.2428 -26.7506 179.9072 62.8344 -62.9223 61.9955 -55.0773 179.1661 -54.0803 -171.1531 63.0903 -65.7956 176.858 52.8774 172.2136 54.8672 -69.1134 57.4725 -59.8739 176.1455 -86.4338 92.4289 32.7598 -148.3774 153.0997 -28.0375 -179.9568 0.5347 0.7853 -178.7232 -153.1574 27.3508 26.3562 -153.1355 -0.5489 178.4344 179.9214 -1.0953 0.8267 -178.1264 179.0187 0.0657 178.323 -2.8171 -0.5642 178.2957 -178.42 2.0488 0.4674 -179.0637 0.2059 179.5196 -178.6478 0.6659 -0.0134 -179.5188 179.5154 0.0099 0.2586 179.5476 -179.0526 0.2363 -0.3541 -179.6424 179.1502 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 399.1422999999997 AuxInfo=1/0/N:20,28,26,27,24,25,16,18,21,22,11,12,13,14,10,19,15,9,8,17,23,1,2,7,6,3,4,5/E:(3,4)(5,6)(9,10)(11,12)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,26.1,28.1/rA:52ClClO1OO1NNC3CC3CCCC3C3C3C3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s8;s6;s6;s9;s8;s14;s10;s3s7s15;s15s16;s13;s10;s1s11;s2s12;s4s5s9;s19;s19;s24;s25;s26s27;s9;s11;s11;s12;s12;s13;s13;s14;s7;s16;s18;s20;s20;s20;s21;s21;s22;s22;s24;s25;s26;s27;s28;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1837885 0.1062660 0.0930861 -14.02056 -14.01087 -10.04754 -9.99590 -9.96144 -9.95730 -9.95045 -9.95028 -9.94570 -9.94184 -9.91602 -9.91312 -9.91157 -9.90679 -9.90515 -9.90442 -9.90368 -9.90333 -9.90259 -9.90225 -9.90158 -9.90019 -9.89764 -9.17803 -9.17561 -7.00352 -7.00093 -6.98986 -6.98971 -6.98757 -6.98728 -1.05111 -0.96594 -0.96031 -0.88489 -0.86099 -0.80637 -0.80284 -0.79057 -0.78639 -0.73722 -0.71815 -0.70158 -0.69363 -0.68405 -0.68179 -0.64940 -0.63344 -0.62707 -0.58710 -0.58084 -0.57246 -0.56124 -0.55182 -0.54601 -0.52616 -0.52498 -0.50612 -0.47796 -0.46595 -0.46272 -0.45266 -0.44627 -0.44441 -0.43403 -0.42556 -0.42250 -0.41759 -0.41309 -0.40912 -0.39731 -0.39460 -0.39236 -0.39124 -0.38901 -0.38328 -0.37806 -0.37608 -0.36889 -0.36656 -0.35719 -0.35259 -0.34721 -0.34319 -0.34288 -0.33966 -0.33198 -0.32650 -0.31972 -0.31783 -0.31064 -0.30177 -0.29736 -0.28838 -0.26461 -0.26297 -0.26111 -0.25727 -0.24874 -0.24217 -0.23192 -0.23021 -0.22712 -0.21476 -0.20490 -0.17544 -0.06119 -0.05624 -0.04232 -0.03642 -0.03526 -0.00036 0.00543 0.01666 0.02684 0.05660 0.06298 0.07513 0.08538 0.09099 0.09297 0.09984 0.10131 0.10706 0.10940 0.11824 0.11980 0.12387 0.12531 0.12993 0.13475 0.13824 0.14005 0.14163 0.14631 0.14796 0.15234 0.15606 0.15977 0.16343 0.16892 0.17495 0.18188 0.18695 0.19047 0.19099 0.19664 0.20431 0.21199 0.21919 0.22459 0.23127 0.23299 0.23493 0.24022 0.24515 0.25076 0.25479 0.25735 0.26071 0.26860 0.27387 0.27945 0.28063 0.28619 0.29051 0.29368 0.29814 0.30769 0.31472 0.32074 0.32930 0.33533 0.33798 0.34831 0.35607 0.35745 0.36126 0.36280 0.36467 0.36916 0.37254 0.37655 0.37923 0.38507 0.38840 0.38979 0.39139 0.39778 0.39986 0.40046 0.40928 0.41218 0.41443 0.42158 0.42441 0.43123 0.43856 0.44550 0.44680 0.45675 0.46957 0.47125 0.48006 0.48723 0.48776 0.49711 0.50414 0.51697 0.52245 0.52407 0.53490 0.54098 0.54568 0.56130 0.56463 0.57140 0.57979 0.59176 0.59620 0.61801 0.62076 0.62992 0.63257 0.63734 0.64878 0.65709 0.65912 0.66743 0.67223 0.68132 0.69898 0.70453 0.70802 0.71285 0.71956 0.72827 0.73784 0.74677 0.75167 0.76338 0.78296 0.79164 0.79751 0.80194 0.82398 0.82444 0.83877 0.85429 0.86415 0.86925 0.88003 0.89491 0.90460 0.91736 0.92598 0.92795 0.94221 0.95746 0.95955 0.96691 0.97463 0.97890 0.98624 0.99787 1.00864 1.02541 1.04345 1.04988 1.05679 1.06241 1.06518 1.07135 1.07895 1.09676 1.11041 1.11440 1.12381 1.13235 1.15532 1.16914 1.18175 1.18847 1.20027 1.20703 1.23274 1.24110 1.25211 1.28317 1.28726 1.29838 1.32786 1.34469 1.36714 1.40749 1.41923 1.47748 1.51950 1.53469 1.58729 1.66777 1.70776 1.71390 5.89652 5.90102 5.90214 5.91355 5.91585 5.95241 8.68984 8.71739 22.29736 22.31858 22.42806 22.48919 22.51530 22.53563 22.54079 22.56552 22.58149 22.59754 22.61683 22.62553 22.63732 22.65359 22.65698 22.68603 22.69318 22.71866 22.74655 22.80804 22.83677 31.52269 31.59121 41.46133 41.54193 41.57152 217.57286 217.60500 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 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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 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 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 -4.5694 -2.6782 -4.0667 6.6776 -163.5053 -185.7721 -182.4622 -7.5294 4.0455 4.1856 13.7412 -8.5255 -5.2157 -7.5294 4.0455 4.1856 -30.2500 86.5087 -34.9221 23.0458 13.3433 -38.4521 56.9298 45.4533 -47.9829 -22.4246 -9682.7239 -4597.5659 -2631.9933 -515.2577 214.8698 -461.4992 145.7614 20.9492 78.8711 -2360.1068 -1967.1889 -1328.8533 252.5907 44.3322 -77.9547 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 399.1422999999997 AuxInfo=1/0/N:20,28,26,27,24,25,16,18,21,22,11,12,13,14,10,19,15,9,8,17,23,1,2,7,6,3,4,5/E:(3,4)(5,6)(9,10)(11,12)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,26.1,28.1/rA:52ClClO1OO1NNC3CC3CCCC3C3C3C3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s8;s6;s6;s9;s8;s14;s10;s3s7s15;s15s16;s13;s10;s1s11;s2s12;s4s5s9;s19;s19;s24;s25;s26s27;s9;s11;s11;s12;s12;s13;s13;s14;s7;s16;s18;s20;s20;s20;s21;s21;s22;s22;s24;s25;s26;s27;s28;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1759707 0.1068250 0.0905904 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= 337 337 337 337 337 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 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= 25200 NPrTT= 125908 LenC2= 21013 LenP2D= 62549. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 4.97D-04 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 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= 337 337 337 337 337 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -2067.75014514035 -2067.69838248772 0.051762652624 -2068.02497861512 -0.326596127397 -2068.02285670057 0.002121914549 -2068.24178129652 -0.218924595944 -2068.26423416652 -0.022452870005 -2068.26559272292 -0.001358556400 -2068.26614388854 -0.000551165615 -2068.26616702004 -0.000023131503 -2068.26617193308 -0.000004913045 -2068.26633889089 -0.000166957802 -2068.26635416375 -0.000015272867 -2068.26635324466 0.000000919092 -2068.26635435392 -0.000001109253 -2068.26635438131 -0.000000027395 -2068.26635438298 -0.000000001669 -2068.26635438347 -0.000000000487 -2068.26635438349 -0.000000000027 -2068.26635438343 0.000000000060 -2068.26635438 19 2.061944679718e+03 -1.087565402045e+04 3.739312418053e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 377790 IEndB= 377790 NGot= 939524096 MDV= 939281627 LenX= 939281627 LenY= 939162850 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. -1.79775120e+00 -1.05369732e+00 -1.59996248e+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 17 17 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 0.009365132 -0.033424586 0.022076456 0.034843779 0.015051572 -0.008918548 0.029616085 0.043899628 0.037674786 -0.029457815 -0.007779402 -0.009604712 0.039222213 0.005034941 -0.004282229 -0.010060890 0.003412943 -0.001753442 -0.011775480 0.004152040 0.000535860 0.008371575 -0.012713728 -0.004001035 -0.004355696 0.001992329 -0.005429902 -0.021833652 0.006785676 -0.000637790 0.005416818 -0.001348839 -0.000966475 0.002289388 -0.005395794 0.000807049 0.012553285 -0.007343542 0.012475856 0.002016039 -0.002797556 0.002555664 0.011684183 -0.008395002 -0.006064230 0.007100027 0.007660480 0.001031990 -0.015958228 -0.032450408 -0.028415318 -0.004529442 0.015909461 0.004450184 0.003192573 0.019713321 0.006015090 -0.009350964 0.003088337 0.007232498 -0.010537592 0.026966173 -0.007782300 -0.029225347 -0.016222186 -0.005384160 -0.006910296 0.006675766 0.019060450 -0.010214975 -0.001514362 0.003983137 0.009811184 -0.002825335 -0.005924866 -0.010264267 -0.005825820 0.002503757 0.007330724 -0.005494980 -0.006333920 -0.002180164 -0.013018557 -0.003407702 0.002183146 0.005765915 0.004143389 -0.002166610 -0.003252152 -0.005004919 0.008809374 -0.004075895 0.004713668 -0.010922404 -0.006794778 -0.004324092 0.001406378 0.005474447 0.002998361 -0.005197307 0.005707699 0.001079852 0.004835526 0.003924646 -0.002447050 0.003720196 -0.004689177 -0.001607577 -0.003083306 -0.000916594 -0.004821681 -0.005524556 0.002653263 0.000681599 0.006168853 0.002899005 0.002519487 -0.005414449 -0.002169864 -0.007120650 -0.000577762 -0.008094506 -0.002823859 -0.002581502 0.005438687 0.000965428 -0.004735771 0.000253216 -0.002215587 0.002413557 0.004791903 0.000297781 -0.003670126 -0.001023081 -0.005301444 0.000783177 -0.004246399 0.003755031 -0.002697551 0.004823194 0.004363486 0.004968563 0.005076550 -0.000639462 -0.005491968 -0.003632665 0.002633840 0.004757550 -0.003396659 -0.003353991 -0.000853068 -0.006693021 -0.001369662 0.006711864 -0.001616301 -0.008618094 0.043899628 0.011194636 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2068.29954729623 -2068.29956499948 -0.000017703253 -2068.29956461661 0.000000382874 -2068.29956510718 -0.000000490570 -2068.29956514296 -0.000000035780 -2068.29956515079 -0.000000007838 -2068.29956515141 -0.000000000617 -2068.29956515152 -0.000000000106 -2068.29956515133 0.000000000183 -2068.29956515 9 2.059997670649e+03 -1.079153465260e+04 3.698516983834e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 377790 IEndB= 377790 NGot= 939524096 MDV= 939281627 LenX= 939281627 LenY= 939162850 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 -100.697377 -100.696798 -18.826750 -18.778935 -18.731775 -14.029388 -14.027902 -10.051403 -10.001691 -9.971238 -9.966371 -9.965161 -9.962201 -9.956232 -9.954772 -9.926717 -9.922988 -9.916381 -9.914310 -9.911466 -9.909492 -9.907564 -9.905096 -9.904131 -9.903840 -9.902852 -9.902545 -9.902402 -9.175963 -9.175429 -7.001507 -7.001167 -6.988222 -6.988046 -6.987533 -6.987447 -1.031346 -0.951337 -0.945437 -0.880028 -0.851664 -0.789478 -0.783697 -0.776313 -0.771168 -0.730952 -0.712847 -0.701471 -0.690856 -0.678010 -0.671501 -0.650675 -0.635576 -0.619204 -0.589510 -0.576713 -0.572306 -0.557974 -0.544177 -0.542970 -0.521467 -0.518603 -0.502215 -0.473571 -0.461352 -0.457778 -0.448867 -0.446670 -0.437535 -0.433197 -0.424235 -0.418395 -0.410740 -0.409356 -0.403524 -0.400045 -0.389561 -0.388348 -0.387910 -0.384774 -0.376311 -0.371956 -0.368892 -0.363926 -0.358069 -0.354213 -0.352797 -0.347763 -0.343534 -0.341655 -0.339201 -0.334025 -0.321305 -0.317405 -0.312534 -0.311237 -0.297661 -0.294318 -0.287690 -0.265725 -0.264417 -0.263359 -0.261754 -0.249188 -0.248224 -0.229602 -0.226776 -0.222505 -0.213734 -0.206078 -0.184338 -0.070283 -0.065494 -0.046556 -0.038127 -0.037435 -0.036143 -0.035167 0.004877 0.023542 0.052719 0.062484 0.065702 0.082080 0.082720 0.088071 0.092391 0.095699 0.102470 0.108430 0.112150 0.115315 0.118398 0.121019 0.121552 0.129708 0.132279 0.135771 0.136175 0.139504 0.143227 0.149561 0.151339 0.155027 0.158985 0.161971 0.167185 0.173408 0.176580 0.178340 0.184321 0.188228 0.195442 0.207928 0.211867 0.214242 0.221104 0.222787 0.227944 0.232965 0.234869 0.240258 0.242722 0.252157 0.256214 0.265124 0.269328 0.273374 0.276741 0.284628 0.287039 0.290022 0.294968 0.298102 0.306563 0.314670 0.324057 0.326238 0.329942 0.332697 0.342801 0.345117 0.348687 0.351884 0.354843 0.360200 0.362192 0.368284 0.374193 0.377283 0.379533 0.381278 0.387053 0.390138 0.392909 0.396130 0.398632 0.409211 0.409874 0.412685 0.416278 0.424291 0.430315 0.439265 0.443006 0.446165 0.452254 0.461235 0.467777 0.470469 0.475330 0.479974 0.492212 0.494653 0.506666 0.511373 0.519496 0.526905 0.530973 0.552865 0.559470 0.568187 0.570723 0.577795 0.591726 0.611903 0.614925 0.618443 0.622222 0.629393 0.633582 0.637416 0.641502 0.652294 0.669283 0.676299 0.690929 0.698668 0.706724 0.712253 0.718533 0.727077 0.734152 0.745846 0.752454 0.759550 0.772853 0.782468 0.786168 0.792486 0.806355 0.817148 0.833158 0.840901 0.850752 0.860914 0.861036 0.889541 0.898219 0.918188 0.922499 0.929702 0.936279 0.943893 0.945694 0.959665 0.968329 0.978521 0.986389 0.995199 1.003026 1.017814 1.029715 1.039422 1.047220 1.058442 1.065568 1.077732 1.080577 1.084645 1.098770 1.112378 1.129699 1.138572 1.143885 1.156926 1.165315 1.181215 1.191793 1.206743 1.215481 1.222988 1.237731 1.266257 1.281189 1.299628 1.321226 1.341010 1.348127 1.363583 1.408308 1.483851 1.524424 1.536852 1.569648 1.653993 1.698812 1.718084 5.900040 5.900646 5.915349 5.917876 5.940448 5.944376 8.669931 8.687942 22.293176 22.316359 22.418223 22.468678 22.500498 22.527357 22.538661 22.562829 22.572314 22.594572 22.597074 22.602860 22.620847 22.640942 22.645468 22.677798 22.683004 22.691952 22.728940 22.788552 22.801506 31.517197 31.567210 41.453315 41.532079 41.571344 217.543887 217.564170 137.017135 137.017131 29.116002 29.116751 29.117673 22.047840 22.044521 15.956640 15.956268 15.957642 15.957882 15.957394 15.958230 15.958146 15.955869 15.955393 15.953106 15.952378 15.955676 15.954457 15.956145 15.954025 15.955901 15.956166 15.955773 15.954880 15.955430 15.954900 21.398478 21.398385 20.480129 20.479814 20.497392 20.497633 20.497496 20.497639 2.508195 2.841945 2.421599 1.750678 2.110979 1.645717 2.254122 1.512917 2.381951 1.583758 1.588473 1.993007 1.859838 1.652789 1.604451 1.840482 1.669951 1.631518 1.642839 1.647628 1.766965 1.574758 1.430544 1.464871 1.598608 1.458626 1.359570 1.461060 1.296383 1.051216 1.283620 1.141513 1.268835 1.209523 2.160944 1.511335 1.332826 1.413378 1.366675 1.521107 1.205538 1.418979 1.411065 1.190034 1.396215 1.351663 1.301274 1.746768 1.782334 1.485557 1.795387 1.353056 1.505242 1.641902 1.483746 1.452979 1.479102 1.251626 1.204500 1.447043 1.651335 1.424359 2.171010 2.301300 2.297995 2.268800 2.285973 2.400326 1.413972 1.325122 1.422130 1.319680 1.666941 2.274304 1.760065 1.697367 2.256495 1.600416 2.378245 1.475786 2.131340 1.618203 1.947024 1.606845 1.225206 1.103790 1.119037 1.563488 1.417544 1.548150 1.615040 1.342514 1.335463 1.442482 1.415851 1.324997 1.437775 1.425132 1.362403 1.249396 1.564858 1.383615 1.196956 1.432313 1.300795 1.336241 1.405141 1.400580 1.676886 1.292502 1.399737 1.441390 1.389723 1.477925 1.337775 1.366856 1.414531 1.622587 1.261495 1.104245 1.756777 1.571562 1.489759 1.492822 1.417664 1.471373 1.235876 1.650937 1.560434 1.365232 1.490646 1.488599 1.475249 1.532129 1.484357 1.634301 1.525862 1.591448 1.535731 1.481988 1.588772 1.815146 1.629090 2.231554 1.806986 2.220199 2.016328 2.193211 1.973149 1.900225 1.918857 1.896793 1.803419 1.878824 1.634176 1.816086 1.762669 1.743449 1.870071 2.323308 1.822246 1.930569 2.120476 1.800736 2.122209 1.851085 2.357974 1.940732 2.147052 2.008055 2.359226 2.203506 2.741203 1.972872 2.150818 2.323684 2.137663 1.887953 2.006472 1.834231 1.984553 1.934685 2.256784 2.516581 2.382846 2.123876 2.074378 2.396203 2.741304 2.733395 2.725188 2.377162 2.795633 3.106426 2.425548 2.849724 2.122187 2.257676 2.060027 2.101673 2.736891 2.423500 2.889049 2.893438 2.487724 2.448462 2.538755 2.685005 2.788639 2.559057 2.871299 2.735413 2.548178 2.467579 2.913887 2.561174 2.873785 2.748128 2.981513 2.882685 2.828263 2.779864 2.859828 2.814537 2.936585 2.944039 3.039188 2.876426 3.054796 2.940469 2.945910 2.942283 2.996217 2.911419 2.931434 2.894321 2.818484 2.903336 2.988369 2.925031 2.960193 2.922673 2.831076 2.790819 2.798904 2.830190 2.719553 2.752064 2.669457 2.866746 2.810382 2.815498 2.717189 2.837636 2.913552 2.686869 2.726200 2.833577 2.870394 2.938783 2.767963 2.824690 2.942438 2.800635 2.875359 3.043416 3.726634 3.185026 4.148650 4.859963 5.165657 5.162485 16.524625 16.526094 16.561751 16.561089 16.516085 16.516443 34.765941 34.775485 57.411064 57.409814 57.405829 57.407797 57.408439 57.410861 57.408971 57.406561 57.400327 57.392896 57.386378 57.387821 57.398661 57.397050 57.396434 57.386777 57.396470 57.392622 57.400474 57.382627 57.385043 80.073641 80.069856 105.851603 105.841727 105.843732 561.731546 561.754312 2.059997670649D+03 PT18404.300S 2017-07-28T22:09:59.000+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 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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 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 0.74381 1.22407 0.97371 1.01190 1.08040 0.92161 1.80209 1.79001 1.79667 0.22758 0.22828 0.22787 0.91295 0.76244 0.84548 0.94724 0.67613 0.84331 0.74381 1.22407 0.97364 1.01213 1.08173 0.91950 1.78710 1.79945 1.80211 0.22849 0.22761 0.22752 0.72573 0.88127 0.91360 0.61894 0.88534 0.95090 1.13243 0.85926 0.96844 0.84393 1.30835 1.05128 1.05205 0.42868 0.29266 0.30367 1.13226 0.85946 0.94969 0.86426 1.21937 1.24406 1.02111 0.41643 0.48092 0.21749 1.13248 0.85918 0.97342 0.84703 1.06754 1.04143 1.28889 0.21087 0.36795 0.43305 1.15895 0.83129 0.78921 0.73701 1.20706 0.93108 0.99867 0.35844 0.05258 0.17648 1.15909 0.83114 0.81899 0.72098 0.95100 1.09183 1.09497 0.11615 0.32753 0.30460 1.17431 0.81381 0.75651 0.34809 0.94443 0.84137 0.82047 -0.09866 -0.08539 0.17697 1.17427 0.81408 0.73818 0.56917 0.78975 0.96787 0.88092 -0.00861 0.17403 0.05447 1.17434 0.81383 0.75847 0.35549 0.90548 0.92567 0.78314 -0.13332 -0.11673 0.18940 1.17427 0.81417 0.73307 0.61370 0.94929 0.85282 0.85788 0.16970 0.13715 0.03097 1.17428 0.81419 0.73430 0.60230 0.89349 0.94642 0.81678 0.12379 0.18948 0.05225 1.17421 0.81411 0.72322 0.68762 0.94202 0.86458 0.89470 0.24581 0.05444 0.19081 1.17429 0.81374 0.74936 0.56215 0.93451 0.92827 0.78987 0.19118 0.13881 0.23917 1.17429 0.81381 0.75505 0.43313 0.91243 0.92363 0.80441 -0.07894 -0.28660 0.18705 1.17435 0.81398 0.75204 0.54375 0.93776 0.91655 0.78166 0.14172 0.10642 0.23100 1.17444 0.81391 0.78959 0.22603 0.91975 0.80802 0.80424 0.11514 0.13900 0.10730 1.17433 0.81397 0.75133 0.56829 0.92375 0.93993 0.77160 0.08598 0.19125 0.21219 1.17435 0.81394 0.75625 0.36450 0.89498 0.89979 0.81313 -0.14450 -0.11675 0.08131 1.17414 0.81424 0.72345 0.72723 0.88509 0.94151 0.92980 0.16100 0.23737 0.22648 1.17434 0.81404 0.73235 0.77464 0.95678 0.82712 0.86485 0.24748 0.13402 0.11972 1.17433 0.81404 0.72792 0.79346 0.78098 0.92160 0.94726 0.08683 0.17877 0.22758 1.17458 0.81383 0.80981 0.22425 0.86120 0.72805 0.87063 0.09273 0.16585 0.11964 1.17435 0.81398 0.75345 0.53345 0.89739 0.91977 0.81904 0.17572 0.08432 0.24536 1.17434 0.81400 0.75288 0.54043 0.90759 0.92038 0.81125 0.21589 0.07475 0.20133 1.17438 0.81409 0.75610 0.50791 0.90244 0.91750 0.80597 0.15191 0.03358 0.17164 1.17438 0.81410 0.75613 0.50766 0.89741 0.91863 0.80920 0.10117 0.03621 0.22343 1.17438 0.81413 0.75532 0.52191 0.88589 0.93302 0.80747 0.02807 0.15676 0.17176 0.50826 0.18051 0.51784 0.25906 0.51918 0.23453 0.51978 0.26392 0.51550 0.23491 0.51332 0.23113 0.51320 0.23643 0.51977 0.23267 0.49120 0.14520 0.52032 0.23513 0.51515 0.21262 0.51434 0.25296 0.51393 0.26124 0.51422 0.24920 0.51392 0.22883 0.51351 0.19513 0.51378 0.21124 0.51590 0.22320 0.52023 0.22559 0.51928 0.21581 0.52020 0.24477 0.52079 0.24565 0.52055 0.24522 0.47355 0.13343 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 Cl O O O N N C C C C C C C C C C C C C C C C C C C C 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 -0.015537 -0.002922 -0.240762 -0.405043 -0.221844 -0.240777 -0.416284 0.308099 -0.154135 0.344226 -0.333019 -0.347273 -0.591521 -0.521354 0.361746 -0.399228 0.102581 -0.432633 0.462990 -0.820306 -0.645335 -0.652761 0.139436 -0.416836 -0.412842 -0.235528 -0.238335 -0.248710 0.311226 0.223096 0.246295 0.216298 0.249587 0.255550 0.250368 0.247559 0.363601 0.244549 0.272232 0.232707 0.224836 0.236580 0.257251 0.291362 0.274973 0.260899 0.254187 0.264913 0.235021 0.233561 0.234229 0.393027 0.00000 -14.02939 -14.02790 -10.05140 -10.00169 -9.97124 -9.96637 -9.96516 -9.96220 -9.95623 -9.95477 -9.92672 -9.92299 -9.91638 -9.91431 -9.91147 -9.90949 -9.90756 -9.90510 -9.90413 -9.90384 -9.90285 -9.90255 -9.90240 -9.17596 -9.17543 -7.00151 -7.00117 -6.98822 -6.98805 -6.98753 -6.98745 -1.03135 -0.95134 -0.94544 -0.88003 -0.85166 -0.78948 -0.78370 -0.77631 -0.77117 -0.73095 -0.71285 -0.70147 -0.69086 -0.67801 -0.67150 -0.65068 -0.63558 -0.61920 -0.58951 -0.57671 -0.57231 -0.55797 -0.54418 -0.54297 -0.52147 -0.51860 -0.50221 -0.47357 -0.46135 -0.45778 -0.44887 -0.44667 -0.43753 -0.43320 -0.42423 -0.41840 -0.41074 -0.40936 -0.40352 -0.40005 -0.38956 -0.38835 -0.38791 -0.38477 -0.37631 -0.37196 -0.36889 -0.36393 -0.35807 -0.35421 -0.35280 -0.34776 -0.34353 -0.34166 -0.33920 -0.33402 -0.32130 -0.31740 -0.31253 -0.31124 -0.29766 -0.29432 -0.28769 -0.26573 -0.26442 -0.26336 -0.26175 -0.24919 -0.24822 -0.22960 -0.22678 -0.22251 -0.21373 -0.20608 -0.18434 -0.07028 -0.06549 -0.04656 -0.03813 -0.03743 -0.03614 -0.03517 0.00488 0.02354 0.05272 0.06248 0.06570 0.08208 0.08272 0.08807 0.09239 0.09570 0.10247 0.10843 0.11215 0.11531 0.11840 0.12102 0.12155 0.12971 0.13228 0.13577 0.13617 0.13950 0.14323 0.14956 0.15134 0.15503 0.15899 0.16197 0.16719 0.17341 0.17658 0.17834 0.18432 0.18823 0.19544 0.20793 0.21187 0.21424 0.22110 0.22279 0.22794 0.23296 0.23487 0.24026 0.24272 0.25216 0.25621 0.26512 0.26933 0.27337 0.27674 0.28463 0.28704 0.29002 0.29497 0.29810 0.30656 0.31467 0.32406 0.32624 0.32994 0.33270 0.34280 0.34512 0.34869 0.35188 0.35484 0.36020 0.36219 0.36828 0.37419 0.37728 0.37953 0.38128 0.38705 0.39014 0.39291 0.39613 0.39863 0.40921 0.40987 0.41268 0.41628 0.42429 0.43031 0.43927 0.44301 0.44616 0.45225 0.46123 0.46778 0.47047 0.47533 0.47997 0.49221 0.49465 0.50667 0.51137 0.51950 0.52691 0.53097 0.55287 0.55947 0.56819 0.57072 0.57779 0.59173 0.61190 0.61492 0.61844 0.62222 0.62939 0.63358 0.63742 0.64150 0.65229 0.66928 0.67630 0.69093 0.69867 0.70672 0.71225 0.71853 0.72708 0.73415 0.74585 0.75245 0.75955 0.77285 0.78247 0.78617 0.79249 0.80635 0.81715 0.83316 0.84090 0.85075 0.86091 0.86104 0.88954 0.89822 0.91819 0.92250 0.92970 0.93628 0.94389 0.94569 0.95966 0.96833 0.97852 0.98639 0.99520 1.00303 1.01781 1.02972 1.03942 1.04722 1.05844 1.06557 1.07773 1.08058 1.08465 1.09877 1.11238 1.12970 1.13857 1.14388 1.15693 1.16532 1.18121 1.19179 1.20674 1.21548 1.22299 1.23773 1.26626 1.28119 1.29963 1.32123 1.34101 1.34813 1.36358 1.40831 1.48385 1.52442 1.53685 1.56965 1.65399 1.69881 1.71808 5.90004 5.90065 5.91535 5.91788 5.94045 5.94438 8.66993 8.68794 22.29318 22.31636 22.41822 22.46868 22.50050 22.52736 22.53866 22.56283 22.57231 22.59457 22.59707 22.60286 22.62085 22.64094 22.64547 22.67780 22.68300 22.69195 22.72894 22.78855 22.80151 31.51720 31.56721 41.45331 41.53208 41.57134 217.54389 217.56417 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 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0.24071 0.04021 1.17427 0.81412 0.72256 0.70588 0.93470 0.86539 0.87421 0.25233 0.06860 0.18550 1.17431 0.81382 0.74486 0.58254 0.91861 0.92072 0.79383 0.17423 0.11940 0.25585 1.17434 0.81386 0.75114 0.47189 0.89776 0.91303 0.80202 -0.08872 -0.26753 0.18351 1.17439 0.81401 0.75154 0.55798 0.93091 0.90531 0.77752 0.12179 0.10005 0.23590 1.17451 0.81393 0.78687 0.27671 0.91015 0.79396 0.79116 0.09676 0.13837 0.11092 1.17437 0.81399 0.75132 0.58282 0.91747 0.92893 0.76879 0.08447 0.18850 0.21554 1.17441 0.81400 0.75544 0.39279 0.89100 0.89489 0.79380 -0.17765 -0.13878 0.12026 1.17418 0.81430 0.72148 0.73952 0.87067 0.94101 0.92206 0.15595 0.24771 0.23600 1.17449 0.81402 0.73536 0.79107 0.91134 0.78123 0.88312 0.23489 0.15509 0.11545 1.17449 0.81406 0.73366 0.78763 0.83211 0.83225 0.91546 0.15167 0.16093 0.16936 1.17468 0.81382 0.80941 0.26130 0.85243 0.72123 0.84504 0.08681 0.16139 0.12164 1.17440 0.81401 0.75299 0.55497 0.89229 0.91951 0.79663 0.16995 0.07588 0.24728 1.17440 0.81404 0.75228 0.56026 0.90495 0.91692 0.78933 0.20369 0.06338 0.22524 1.17442 0.81411 0.75545 0.53101 0.90675 0.91350 0.78332 0.14099 0.01916 0.20303 1.17442 0.81414 0.75553 0.52098 0.89849 0.91680 0.78746 0.09685 0.03514 0.23096 1.17442 0.81417 0.75480 0.53798 0.88313 0.93289 0.78607 0.01922 0.14854 0.19547 0.50169 0.19288 0.51444 0.25509 0.51267 0.25071 0.51089 0.26730 0.51382 0.22481 0.50965 0.23067 0.51030 0.24250 0.51602 0.24809 0.48519 0.15068 0.51609 0.25003 0.51060 0.21574 0.50834 0.26313 0.50813 0.25331 0.51039 0.25515 0.50984 0.22081 0.51020 0.19736 0.50886 0.22461 0.51173 0.22444 0.51574 0.24689 0.51479 0.23558 0.51323 0.24236 0.51624 0.25789 0.51597 0.25552 0.46902 0.13901 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 Cl O O O N N C C C C C C C C C C C C C C C C C C C C 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 -0.067899 -0.054429 -0.278830 -0.433721 -0.226814 -0.232062 -0.420550 0.310013 -0.132320 0.315370 -0.330348 -0.373948 -0.597551 -0.498166 0.348693 -0.369397 0.106663 -0.426199 0.479847 -0.822879 -0.596067 -0.571619 0.152240 -0.397916 -0.404495 -0.241739 -0.230773 -0.246700 0.305432 0.230475 0.236619 0.221801 0.261367 0.259674 0.247205 0.235885 0.364125 0.233886 0.273659 0.228533 0.238562 0.234462 0.269354 0.292437 0.266531 0.263830 0.237372 0.249634 0.244415 0.225866 0.228505 0.391968 0.00000 -2.18202580e+00 -1.24758016e+00 -1.41350573e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.5462 -3.1710 -3.5928 7.3296 -159.8298 -186.3802 -183.4015 -3.8424 1.4408 7.6848 16.7074 -9.8431 -6.8643 -3.8424 1.4408 7.6848 -68.6632 85.0379 9.4913 14.4746 -6.2537 -21.9185 37.8036 26.5756 -33.8736 -19.0423 -9646.0841 -4728.8813 -2842.0194 -184.2234 -161.9172 -204.2748 309.4259 -457.9657 291.1471 -2307.8100 -1998.2926 -1347.8112 291.4040 -103.8431 66.2266 0 -2068.2995652 4.304E-9 1.509E-5 12.4215306,-7.3180896,-5.103441,-2.8567602,1.0712321,5.7134844 C01 [X(C21H24Cl2N2O3)] -2.1820258 -1.2475802 -1.4135057 @ -0.000001055 -0.000005416 -0.000001291 -0.000004625 0.000003458 -0.000005171 0.000009558 -0.000013516 -0.000016196 -0.000007706 0.000000931 0.000030849 0.000045208 -0.000003042 -0.000000297 -0.000035213 0.000001868 0.000025623 0.000052633 -0.000020903 -0.000037242 0.000046338 0.000014456 -0.000007311 -0.000018957 -0.000008466 0.000019181 -0.000024649 0.000044100 0.000002012 -0.000002902 -0.000017500 -0.000000870 -0.000010280 0.000002256 -0.000022657 0.000008033 -0.000012373 -0.000031856 -0.000008947 -0.000019358 0.000017445 -0.000011505 0.000004665 -0.000009427 0.000016878 -0.000015802 -0.000006902 -0.000008472 0.000055916 0.000035545 0.000014547 -0.000002593 0.000004513 0.000013022 0.000021347 0.000006584 -0.000010354 0.000005526 0.000035138 -0.000000522 -0.000004012 0.000017090 0.000012903 0.000013225 -0.000026377 -0.000034071 0.000012350 -0.000042692 -0.000005102 -0.000011812 0.000005571 0.000000194 -0.000018024 -0.000010881 -0.000008223 -0.000013297 -0.000003404 0.000001195 -0.000004193 -0.000002253 -0.000001523 -0.000005149 -0.000003110 -0.000000724 -0.000000672 0.000004852 -0.000003657 -0.000002094 -0.000010029 0.000005723 -0.000007040 0.000010156 0.000007910 -0.000006176 0.000010152 -0.000013003 -0.000009887 0.000012436 -0.000002601 -0.000001609 0.000006110 0.000004362 -0.000007714 -0.000004027 -0.000001552 0.000012293 0.000002095 -0.000005500 -0.000007753 0.000010288 -0.000003460 0.000007168 0.000008176 0.000000836 0.000007349 0.000000974 -0.000002776 0.000010938 -0.000004007 0.000004881 -0.000001269 0.000001066 0.000005078 0.000007977 0.000003455 0.000000287 -0.000000539 0.000006709 -0.000000829 0.000014794 -0.000007144 -0.000001910 0.000000217 -0.000005592 -0.000016832 -0.000011319 0.000014855 -0.000004178 0.000004928 -0.000002093 0.000003365 0.000000128 -0.000007309 -0.000005497 0.000006172 0.000005246 0.000000850 -0.000005015 -0.000008693 -0.000002487 -0.000007064 -0.000002948 0.000005311 -0.000008457 -0.000016341 399.1422999999997 AuxInfo=1/0/N:20,28,26,27,24,25,16,18,21,22,11,12,13,14,10,19,15,9,8,17,23,1,2,7,6,3,4,5/E:(3,4)(5,6)(9,10)(11,12)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,26.1,28.1/rA:52ClClO1OO1NNC3CC3CCCC3C3C3C3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s8;s6;s6;s9;s8;s14;s10;s3s7s15;s15s16;s13;s10;s1s11;s2s12;s4s5s9;s19;s19;s24;s25;s26s27;s9;s11;s11;s12;s12;s13;s13;s14;s7;s16;s18;s20;s20;s20;s21;s21;s22;s22;s24;s25;s26;s27;s28;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000104257 EM64L-G09RevD.01 28-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C21H24Cl2N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 399.1422999999997 0 1 AuxInfo=1/0/N:20,28,26,27,24,25,16,18,21,22,11,12,13,14,10,19,15,9,8,17,23,1,2,7,6,3,4,5/E:(3,4)(5,6)(9,10)(11,12)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,26.1,28.1/rA:52ClClO1OO1NNC3CC3CCCC3C3C3C3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s8;s6;s6;s9;s8;s14;s10;s3s7s15;s15s16;s13;s10;s1s11;s2s12;s4s5s9;s19;s19;s24;s25;s26s27;s9;s11;s11;s12;s12;s13;s13;s14;s7;s16;s18;s20;s20;s20;s21;s21;s22;s22;s24;s25;s26;s27;s28;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31708.inp" -scrdir="/scratch/" chk=000104257-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000104257 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 35 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000205 0.000062 0.118250 0.023964 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.953425e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2964.7204566386 344 792 344 111 111 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 C21H24Cl2N2O3 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 0 399.1422999999997 AuxInfo=1/0/N:20,28,26,27,24,25,16,18,21,22,11,12,13,14,10,19,15,9,8,17,23,1,2,7,6,3,4,5/E:(3,4)(5,6)(9,10)(11,12)(22,23)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,26.1,28.1/rA:52ClClO1OO1NNC3CC3CCCC3C3C3C3C3C3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s7;s8;s6;s6;s9;s8;s14;s10;s3s7s15;s15s16;s13;s10;s1s11;s2s12;s4s5s9;s19;s19;s24;s25;s26s27;s9;s11;s11;s12;s12;s13;s13;s14;s7;s16;s18;s20;s20;s20;s21;s21;s22;s22;s24;s25;s26;s27;s28;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1759707 0.1068250 0.0905904 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= 25200 NPrTT= 125908 LenC2= 21013 LenP2D= 62549. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 344 RedAO= T EigKep= 4.97D-04 NBF= 344 NBsUse= 344 1.00D-06 EigRej= -1.00D+00 NBFU= 344 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= 337 337 337 337 337 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -2067.80691833919 -2067.67134375860 0.135574580591 -2068.02591547853 -0.354571719928 -2068.10080155722 -0.074886078688 -2068.29153208698 -0.190730529761 -2068.29791491919 -0.006382832211 -2068.29875603767 -0.000841118484 -2068.29935737730 -0.000601339630 -2068.29938487788 -0.000027500580 -2068.29955352911 -0.000168651228 -2068.29956384878 -0.000010319667 -2068.29955581076 0.000008038018 -2068.29956610657 -0.000010295807 -2068.29956654603 -0.000000439461 -2068.29956656054 -0.000000014514 -2068.29956656090 -0.000000000355 -2068.29956656093 -0.000000000035 -2068.29956656100 -0.000000000066 -2068.29956656 18 2.059997479856e+03 -1.079153462794e+04 3.698517124885e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 378358 IEndB= 378358 NGot= 939524096 MDV= 939281059 LenX= 939281059 LenY= 939162282 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= 939523228 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= 720000000 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= 2.59D-14 1.00D-09 XBig12= 5.37D+02 9.40D+00. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 2.59D-14 1.00D-09 XBig12= 1.85D+02 3.58D+00. 156 vectors produced by pass 2 Test12= 2.59D-14 1.00D-09 XBig12= 5.65D-01 1.12D-01. 156 vectors produced by pass 3 Test12= 2.59D-14 1.00D-09 XBig12= 3.34D-04 1.33D-03. 112 vectors produced by pass 4 Test12= 2.59D-14 1.00D-09 XBig12= 4.83D-08 1.47D-05. 10 vectors produced by pass 5 Test12= 2.59D-14 1.00D-09 XBig12= 5.16D-12 1.87D-07. 3 vectors produced by pass 6 Test12= 2.59D-14 1.00D-09 XBig12= 2.44D-15 2.19D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 749 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 265.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 314.439 -4.492 272.334 17.922 37.941 210.529 559.211 -40.947 500.794 34.318 113.054 381.539 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11730.200S 2017-07-28T22:59:09.000+02:00 -100.69737 -100.69681 -18.82675 -18.77893 -18.73177 -14.02939 -14.02790 -10.05140 -10.00169 -9.97124 -9.96637 -9.96516 -9.96220 -9.95623 -9.95478 -9.92672 -9.92300 -9.91638 -9.91431 -9.91146 -9.90949 -9.90757 -9.90510 -9.90414 -9.90384 -9.90286 -9.90255 -9.90241 -9.17596 -9.17544 -7.00150 -7.00118 -6.98821 -6.98804 -6.98754 -6.98746 -1.03135 -0.95133 -0.94543 -0.88003 -0.85166 -0.78948 -0.78370 -0.77632 -0.77117 -0.73095 -0.71285 -0.70147 -0.69085 -0.67801 -0.67150 -0.65067 -0.63557 -0.61920 -0.58951 -0.57671 -0.57230 -0.55797 -0.54418 -0.54297 -0.52147 -0.51861 -0.50221 -0.47357 -0.46135 -0.45779 -0.44886 -0.44667 -0.43753 -0.43320 -0.42423 -0.41840 -0.41074 -0.40936 -0.40352 -0.40004 -0.38956 -0.38835 -0.38791 -0.38477 -0.37631 -0.37195 -0.36889 -0.36392 -0.35806 -0.35421 -0.35280 -0.34776 -0.34353 -0.34165 -0.33920 -0.33402 -0.32130 -0.31740 -0.31253 -0.31124 -0.29766 -0.29432 -0.28769 -0.26573 -0.26442 -0.26336 -0.26175 -0.24919 -0.24822 -0.22960 -0.22678 -0.22251 -0.21374 -0.20607 -0.18434 -0.07028 -0.06549 -0.04656 -0.03812 -0.03744 -0.03614 -0.03517 0.00488 0.02354 0.05271 0.06248 0.06570 0.08208 0.08272 0.08807 0.09239 0.09570 0.10246 0.10843 0.11215 0.11531 0.11841 0.12102 0.12155 0.12970 0.13228 0.13577 0.13617 0.13950 0.14323 0.14956 0.15133 0.15502 0.15898 0.16197 0.16718 0.17341 0.17657 0.17834 0.18431 0.18822 0.19544 0.20792 0.21186 0.21424 0.22110 0.22278 0.22793 0.23294 0.23485 0.24025 0.24272 0.25213 0.25619 0.26513 0.26931 0.27336 0.27674 0.28461 0.28705 0.29003 0.29495 0.29812 0.30656 0.31466 0.32405 0.32624 0.32996 0.33268 0.34276 0.34510 0.34868 0.35187 0.35485 0.36019 0.36219 0.36827 0.37416 0.37725 0.37952 0.38128 0.38705 0.39010 0.39289 0.39611 0.39862 0.40920 0.40986 0.41269 0.41629 0.42432 0.43031 0.43925 0.44298 0.44615 0.45225 0.46121 0.46777 0.47045 0.47532 0.47998 0.49221 0.49462 0.50668 0.51137 0.51949 0.52691 0.53098 0.55287 0.55947 0.56816 0.57072 0.57777 0.59171 0.61189 0.61492 0.61843 0.62221 0.62939 0.63358 0.63740 0.64152 0.65227 0.66926 0.67627 0.69093 0.69869 0.70673 0.71226 0.71856 0.72706 0.73414 0.74584 0.75244 0.75955 0.77287 0.78246 0.78616 0.79248 0.80636 0.81714 0.83315 0.84091 0.85075 0.86091 0.86104 0.88955 0.89821 0.91819 0.92250 0.92970 0.93627 0.94389 0.94569 0.95967 0.96832 0.97851 0.98638 0.99519 1.00303 1.01781 1.02970 1.03945 1.04722 1.05843 1.06557 1.07773 1.08056 1.08466 1.09874 1.11237 1.12969 1.13856 1.14388 1.15693 1.16530 1.18120 1.19180 1.20673 1.21549 1.22299 1.23772 1.26625 1.28119 1.29963 1.32121 1.34101 1.34813 1.36358 1.40831 1.48385 1.52443 1.53685 1.56960 1.65400 1.69880 1.71810 5.90002 5.90064 5.91536 5.91789 5.94045 5.94433 8.66993 8.68795 22.29317 22.31635 22.41823 22.46868 22.50050 22.52736 22.53866 22.56282 22.57232 22.59458 22.59708 22.60286 22.62084 22.64094 22.64546 22.67779 22.68299 22.69195 22.72894 22.78854 22.80150 31.51719 31.56721 41.45330 41.53208 41.57135 217.54388 217.56418 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 Cl O O O N N C C C C C C C C C C C C C C C C C C C C 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 -0.067854 -0.054393 -0.278831 -0.433722 -0.226838 -0.231998 -0.420620 0.310022 -0.132210 0.315367 -0.330237 -0.374172 -0.597615 -0.498439 0.348730 -0.369557 0.106698 -0.426144 0.479994 -0.822838 -0.596180 -0.571351 0.152251 -0.398033 -0.404629 -0.241631 -0.230795 -0.246759 0.305393 0.230461 0.236608 0.221801 0.261394 0.259697 0.247215 0.236004 0.364172 0.233906 0.273662 0.228525 0.238524 0.234465 0.269358 0.292451 0.266501 0.263784 0.237456 0.249657 0.244349 0.225889 0.228539 0.391973 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl Cl O O O N N C C C C C C C C C C C C C C C C C C C C C -0.067854 -0.054393 -0.278831 -0.041749 -0.226838 -0.231998 -0.056448 0.310022 0.173183 0.315367 0.136832 0.109023 -0.090702 -0.262435 0.348730 -0.135652 0.106698 -0.152482 0.479994 -0.121325 -0.034370 -0.041066 0.152251 -0.160578 -0.154973 0.002718 -0.004905 -0.018220 0.00000 -2.32006343e+00 8.46054558e-01 1.48917587e+00 3.14439237e+02 -4.49176657e+00 2.72334229e+02 1.79217784e+01 3.79411872e+01 2.10529004e+02 -4.1750 -0.0009 -0.0006 0.0018 5.9064 6.4344 11.5167 20.5423 27.3560 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 11.1824 20.5042 27.2709 32.7306 42.5640 45.5517 49.5573 50.2209 58.4044 63.7052 70.3458 86.6738 93.7275 111.1809 118.1578 147.9260 161.7469 179.4043 183.1935 197.9359 218.0976 238.3791 259.9567 274.6580 287.6753 301.0953 316.8279 349.9927 362.4216 367.1534 400.8455 407.3433 424.0637 439.4984 459.0356 483.4327 491.3730 533.0203 539.1499 557.0728 563.7749 590.2571 598.7251 611.2750 617.9325 636.3044 641.4172 675.2173 703.0905 712.4435 717.3662 731.7228 737.9744 752.5708 768.8363 782.9934 803.8453 838.3565 847.7813 860.9845 867.6287 897.1440 905.8722 920.2624 928.4281 933.0493 966.0421 974.4485 975.3638 982.1613 989.6935 991.1332 1001.6978 1013.9401 1028.7379 1042.9571 1055.1295 1060.0602 1060.9123 1087.1259 1092.2845 1118.5762 1127.5859 1148.4387 1170.6134 1174.5327 1181.8015 1193.3154 1204.0373 1213.7071 1221.3973 1230.2978 1236.6851 1249.2202 1253.3608 1282.9299 1288.0236 1294.8194 1301.6512 1320.7126 1330.0094 1334.8223 1345.9619 1359.6693 1369.8060 1374.3164 1382.3475 1390.4842 1414.9647 1435.5911 1442.2004 1445.6359 1456.5595 1465.3139 1470.4841 1471.7192 1478.9320 1486.0281 1496.9540 1507.0311 1561.9220 1590.0333 1591.5786 1613.5925 1614.6928 1669.0250 2931.5680 2955.0435 2967.7365 3000.5220 3018.6035 3045.9500 3047.0081 3047.8973 3067.7517 3080.9540 3085.2760 3091.5859 3118.8427 3120.8357 3125.6732 3128.7041 3133.3455 3136.1034 3144.4367 3154.6699 3161.0744 3166.9599 3527.7332 3555.3207 7.3702 8.6552 7.2927 8.4047 8.6259 5.6756 7.3118 7.5065 5.3493 8.8336 6.3766 3.3932 3.2627 4.9057 4.3475 3.6039 5.0628 1.2346 2.8520 4.9324 4.3176 4.0303 3.2700 4.4719 5.4929 4.9382 4.6597 3.3448 3.3835 2.3176 4.7245 2.8713 3.1110 3.1080 3.9172 3.9904 3.3655 3.2843 3.9820 3.5531 2.8051 1.7028 2.2921 4.4933 6.1158 5.7437 1.7551 5.7455 3.6125 2.9991 2.2238 3.6661 3.3946 4.9400 2.6249 1.1560 3.4123 3.1886 1.3918 1.3935 1.9801 1.6773 2.5465 2.2407 1.9714 2.3508 2.5017 1.4232 1.7573 1.3990 5.7838 1.7892 1.3080 1.5663 2.2205 1.5520 2.5798 2.0445 2.5844 2.6975 1.7631 1.6688 1.7014 1.8688 1.4220 1.1115 1.2654 1.1321 1.7642 1.9600 2.1013 1.8578 1.4466 1.3251 1.2602 1.3815 1.3055 1.2866 1.9773 1.9835 1.4782 1.3691 1.3937 1.3214 2.3098 2.8774 7.4261 1.2646 2.8949 1.0921 2.1540 1.0943 1.0937 1.1058 1.2085 1.7188 1.1134 2.2673 1.1075 2.7738 6.2399 7.2722 6.1417 6.0601 6.2455 9.2040 1.0702 1.0676 1.0402 1.0797 1.0620 1.0878 1.0649 1.0907 1.0564 1.1039 1.0991 1.0916 1.0852 1.0882 1.0895 1.1089 1.0917 1.0900 1.0962 1.1121 1.1015 1.0951 1.0644 1.0780 0.0005 0.0021 0.0032 0.0053 0.0092 0.0069 0.0106 0.0112 0.0108 0.0211 0.0186 0.0150 0.0169 0.0357 0.0358 0.0465 0.0780 0.0234 0.0564 0.1139 0.1210 0.1349 0.1302 0.1988 0.2678 0.2638 0.2756 0.2414 0.2618 0.1841 0.4473 0.2807 0.3296 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