Gaussian 09 GINC-KIMIK2065 CBGUSER 000085492 EM64L-G09RevD.01 14-Jun-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 451.19869999999975 0 1 AuxInfo=1/0/N:22,17,25,21,29,30,27,13,14,18,19,15,24,16,12,23,28,20,26,2,1,9,10,11,8,4,5,6,7,3/E:(8,9)(10,11)(26,27)(28,29)/CRV:2.3,3.3,4.3,5.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.2,24.2,28.1,29.1/rA:54ClClSOOO1O1NNN2N2C3CCC3C3C3CCC3C3CC3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;;s3;;s10;s8;s8;s8;s12;s15;s12;s4s13;s5s14;s10s16;s17s20;s16;s3;s23;s23;s11;s9;s1s24s26;s25s26;s2s27;s13;s13;s14;s14;s15;s17;s18;s18;s19;s19;s21;s22;s22;s22;s9;s24;s25;s27;s27;s29;s4;s5;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31093.inp" -scrdir="/scratch/" chk=000085492.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 000085492 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 35 35 32 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 3 3 4 4 5 5 8 8 8 9 9 10 10 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 22 22 23 23 24 24 25 25 26 26 27 27 27 29 30 30 28 30 6 7 9 23 18 51 19 52 12 13 14 27 45 11 20 26 15 17 18 31 32 19 33 34 16 35 20 22 21 36 37 38 39 40 21 41 42 43 44 24 25 28 46 29 47 28 29 30 48 49 50 53 54 1.7266 1.7812 1.4573 1.4568 1.7092 1.7461 1.4221 0.9724 1.4221 0.9723 1.4104 1.4493 1.4495 1.4699 1.0267 1.2529 1.4003 1.4055 1.3949 1.3951 1.5191 1.0955 1.0982 1.5193 1.0956 1.098 1.3949 1.0843 1.395 1.4939 1.3949 1.0842 1.0933 1.0947 1.0931 1.0948 1.395 1.087 1.0948 1.0952 1.0954 1.3949 1.3951 1.3949 1.087 1.395 1.0864 1.395 1.3949 1.5186 1.0967 1.0919 1.087 1.0948 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 6 6 6 7 7 9 18 19 12 12 13 3 3 27 11 10 8 8 15 8 8 8 18 18 31 8 8 8 19 19 33 12 12 16 15 15 20 12 12 21 4 4 4 13 13 37 5 5 5 14 14 39 10 10 16 17 17 20 16 16 16 42 42 43 3 3 24 23 23 28 23 23 29 11 11 28 9 9 9 30 30 48 1 1 24 25 25 26 2 2 2 27 27 53 3 3 3 3 3 3 4 5 8 8 8 9 9 9 10 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 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 27 27 27 28 28 28 29 29 29 30 30 30 30 30 30 7 9 23 9 23 23 51 52 13 14 14 27 45 45 20 26 15 17 17 18 31 32 31 32 32 19 33 34 33 34 34 16 35 35 20 22 22 21 36 36 13 37 38 37 38 38 14 39 40 39 40 40 16 21 21 20 41 41 42 43 44 43 44 44 24 25 25 28 46 46 29 47 47 28 29 29 30 48 49 48 49 49 24 26 26 26 50 50 27 53 54 53 54 54 119.3042 108.6336 108.7735 108.6157 107.7666 102.4428 107.0655 107.0714 120.4246 120.416 119.1562 119.8721 120.7495 118.1062 109.9227 109.9088 120.0272 119.9745 119.9982 110.0046 112.8992 109.1656 112.0753 107.8114 104.5981 110.0067 112.8915 109.2039 112.1284 107.7181 104.6006 119.9988 122.6908 117.3096 119.998 119.0337 120.9683 120.0068 123.6921 116.3009 109.4551 108.0101 108.2594 112.7876 109.9044 108.3058 109.4513 107.9755 108.254 112.8717 109.8863 108.2803 120.7799 119.2099 120.0102 119.9879 119.4514 120.5607 110.2806 110.7434 111.9169 109.2188 107.7074 106.8485 120.0314 119.9644 120.0042 119.9963 120.5115 119.4909 120.0019 121.2804 118.716 121.3173 118.6673 120.0155 110.3373 107.0748 112.2039 109.456 111.3352 106.232 118.7003 121.3033 119.9964 119.9858 119.392 120.622 111.3514 107.6954 107.5534 111.1367 111.0354 107.8979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 23 23 6 6 7 7 9 9 51 51 51 52 52 52 13 13 14 14 12 12 12 14 14 14 12 12 12 13 13 13 3 3 3 45 45 45 20 11 11 10 10 8 8 17 17 8 8 15 15 8 8 8 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 12 12 35 35 15 15 22 22 15 15 15 20 20 20 12 12 36 36 10 10 16 16 3 3 25 25 3 3 24 24 23 23 46 46 23 23 47 47 11 11 29 29 11 11 28 28 9 9 9 48 48 48 49 49 49 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 20 20 20 20 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 9 9 9 9 9 9 23 23 23 23 23 23 18 18 18 19 19 19 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 27 27 27 27 27 27 11 20 20 26 26 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 16 16 16 16 20 20 20 20 22 22 22 22 22 22 21 21 21 21 21 21 21 21 24 24 24 24 25 25 25 25 28 28 28 28 29 29 29 29 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 30 30 27 45 27 45 27 45 24 25 24 25 24 25 13 37 38 14 39 40 15 17 15 17 18 31 32 18 31 32 19 33 34 19 33 34 30 48 49 30 48 49 26 16 21 28 29 16 35 16 35 21 36 21 36 4 37 38 4 37 38 4 37 38 5 39 40 5 39 40 5 39 40 20 22 20 22 10 21 10 21 42 43 44 42 43 44 20 41 20 41 17 41 17 41 28 46 28 46 29 47 29 47 1 26 1 26 26 50 26 50 1 24 1 24 25 50 25 50 2 53 54 2 53 54 2 53 54 -54.9753 138.1497 173.8301 6.9552 59.9982 -106.8767 24.8391 -155.119 155.5131 -24.445 -90.0325 90.0094 178.9029 -57.9509 59.1172 178.8448 -57.9301 59.0864 179.9276 0.005 -0.72 179.3574 81.4102 -44.6016 -160.48 -97.9502 136.038 20.1595 81.4109 -44.6672 -160.5687 -99.2286 134.6934 18.7918 -123.0421 117.9157 1.7345 44.1759 -74.8663 168.9525 179.9935 90.0217 -90.0015 -89.9853 89.9957 -179.9487 0.3792 -0.0262 -179.6983 179.9316 0.0847 0.0091 -179.8379 58.4591 -61.8103 177.2298 -175.0639 64.6667 -56.2932 -60.4837 179.2469 58.287 58.4581 -61.8198 177.209 -175.0332 64.6889 -56.2823 -60.4767 179.2454 58.2742 0.0141 179.9974 179.7035 -0.3132 179.9917 0.0151 0.0087 -179.9679 109.6853 -129.3032 -10.1952 -70.3315 50.68 169.788 0.0201 -179.9007 179.8781 -0.0427 179.9908 -0.0893 -0.0322 179.8877 -179.9857 -0.4007 -0.0276 179.5574 179.9747 -0.5049 0.0166 179.537 -179.98 0.0091 0.4307 -179.5802 0.013 179.8443 -179.5197 0.3116 -0.01 -179.9987 -179.9907 0.0206 179.9872 0.158 -0.0316 -179.8608 -179.7381 -59.6701 60.4419 -62.1548 57.9132 178.0252 54.9904 175.0583 -64.8297 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 285 324 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 28920 NPrTT= 143544 LenC2= 19917 LenP2D= 58680. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 372 RedAO= T EigKep= 3.19D-04 NBF= 372 NBsUse= 372 1.00D-06 EigRej= -1.00D+00 NBFU= 372 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 285 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00220 0.00284 0.00445 0.00516 0.00527 0.00724 0.00919 0.00986 0.01092 0.01189 0.01224 0.01398 0.01601 0.01723 0.01796 0.01999 0.02034 0.02082 0.02128 0.02142 0.02147 0.02154 0.02157 0.02158 0.02161 0.02168 0.02176 0.02234 0.02242 0.02419 0.02496 0.02610 0.02977 0.04241 0.04396 0.04905 0.05452 0.05562 0.05575 0.05603 0.05624 0.05755 0.05915 0.06058 0.06189 0.06428 0.07180 0.07366 0.08900 0.09676 0.09708 0.10419 0.10608 0.10910 0.11101 0.11336 0.12424 0.12949 0.13005 0.13185 0.13500 0.13653 0.15616 0.15713 0.15894 0.15924 0.15992 0.16000 0.16004 0.16025 0.16041 0.16068 0.16120 0.16263 0.16545 0.17868 0.19530 0.19950 0.21424 0.21831 0.21997 0.22339 0.22360 0.22379 0.22544 0.22998 0.23100 0.23795 0.24119 0.24450 0.24684 0.24816 0.25017 0.25319 0.25376 0.25801 0.26051 0.27283 0.28044 0.29552 0.30391 0.30462 0.30665 0.31564 0.32646 0.33290 0.33625 0.33908 0.33930 0.33984 0.34109 0.34168 0.34214 0.34270 0.34276 0.34281 0.34342 0.34418 0.34449 0.34547 0.34942 0.35033 0.35051 0.35175 0.35216 0.35294 0.35525 0.35785 0.36594 0.38228 0.38622 0.39607 0.41641 0.42085 0.42208 0.42638 0.42764 0.43166 0.43398 0.44253 0.45137 0.46084 0.46472 0.46513 0.46642 0.46789 0.47097 0.47933 0.49045 0.52632 0.52895 0.53408 0.65052 0.81863 0.92771 RFO step: Lambda=-4.31060180D-08. 1 2 0.00145430 0.00000092 0.00000051 0.00000014 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 A93 A94 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 3.42741 3.57042 3.08586 3.07819 3.56479 3.54232 2.78260 1.86895 2.78282 1.86899 2.62403 2.79330 2.79192 2.80919 1.95866 2.50270 2.65047 2.68497 2.71732 2.72564 2.90290 2.08640 2.08300 2.90295 2.08684 2.08291 2.65125 2.06612 2.71913 2.86577 2.62856 2.06522 2.09631 2.10008 2.09608 2.10018 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1.85642 1.93798 1.93491 1.93131 1.89936 1.90337 1.85566 1.93820 1.93423 1.93069 1.90029 1.90423 2.03940 2.16713 2.07665 2.11900 2.11064 2.05353 1.93676 1.93746 1.93881 1.85570 1.89581 1.89674 2.05297 2.06898 2.16105 2.04573 2.11223 2.12486 2.05279 2.10400 2.12620 2.05446 2.17240 2.05627 1.88837 1.90952 1.94081 1.92323 1.92873 1.87341 2.05435 2.10006 2.12877 2.12165 2.11960 2.04194 1.90217 1.85339 1.85353 1.95650 1.96150 1.93035 -0.18940 1.99107 -2.49899 -0.31852 1.79551 -2.30720 0.24760 -2.87407 2.61104 -0.51064 -1.75539 1.40612 -3.05416 -0.95184 1.16688 -3.04113 -0.93990 1.17960 3.06805 -0.07287 -0.07699 3.06527 1.51659 -0.63609 -2.66041 -1.62175 2.50876 0.48444 1.51766 -0.63518 -2.65970 -1.62719 2.50315 0.47864 -1.87317 2.31442 0.24803 2.34459 0.24899 -1.81739 3.13474 3.13584 -0.00710 3.12805 -0.02541 3.13925 -0.01464 -0.00298 3.12631 3.13938 -0.01309 -0.00157 3.12914 1.16723 -0.93939 -3.03049 -2.95815 1.21841 -0.87269 -0.92451 -3.03113 1.16095 1.18149 -0.92459 -3.01697 -2.94509 1.23202 -0.86036 -0.91081 -3.01689 1.17392 0.00524 3.13933 -3.12432 0.00976 3.13735 -0.00298 0.00329 -3.13704 2.11806 -2.10549 0.00711 -1.03115 1.02848 3.14108 0.00376 3.13888 -3.12712 0.00800 3.14150 0.00617 -0.00146 -3.13679 -3.13452 -0.02135 -0.01399 3.09918 3.13202 0.01122 0.01166 -3.10913 -3.13943 0.00345 0.03080 -3.10950 0.00134 -3.13999 3.12186 -0.01948 -0.00132 3.13895 -3.13185 0.00842 -3.14061 0.00074 -0.01089 3.13046 -3.11526 -1.06875 1.11824 -1.02828 1.01823 -3.07796 1.03928 3.08579 -1.01040 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000009 0.007460 0.001454 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.185385e-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 R54 R55 1 2 3 3 3 3 4 4 5 5 8 8 8 9 9 10 10 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 22 22 23 23 24 24 25 25 26 26 27 27 27 29 30 30 28 30 6 7 9 23 18 51 19 52 12 13 14 27 45 11 20 26 15 17 18 31 32 19 33 34 16 35 20 22 21 36 37 38 39 40 21 41 42 43 44 24 25 28 46 29 47 28 29 30 48 49 50 53 54 1.8137 1.8894 1.633 1.6289 1.8864 1.8745 1.4725 0.989 1.4726 0.989 1.3886 1.4782 1.4774 1.4866 1.0365 1.3244 1.4026 1.4208 1.4379 1.4423 1.5361 1.1041 1.1023 1.5362 1.1043 1.1022 1.403 1.0933 1.4389 1.5165 1.391 1.0929 1.1093 1.1113 1.1092 1.1114 1.4316 1.0946 1.1042 1.1043 1.1036 1.4034 1.4076 1.4067 1.0943 1.4029 1.0941 1.4271 1.4303 1.5342 1.1051 1.1094 1.0939 1.0988 1.0997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 6 6 6 7 7 9 18 19 12 12 13 3 3 27 11 10 8 8 15 8 8 8 18 18 31 8 8 8 19 19 33 12 12 16 15 15 20 12 12 21 4 4 4 13 13 37 5 5 5 14 14 39 10 10 16 17 17 20 16 16 16 42 42 43 3 3 24 23 23 28 23 23 29 11 11 28 9 9 9 30 30 48 1 1 24 25 25 26 2 2 2 27 27 53 3 3 3 3 3 3 4 5 8 8 8 9 9 9 10 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 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 27 27 27 28 28 28 29 29 29 30 30 30 30 30 30 7 9 23 9 23 23 51 52 13 14 14 27 45 45 20 26 15 17 17 18 31 32 31 32 32 19 33 34 33 34 34 16 35 35 20 22 22 21 36 36 13 37 38 37 38 38 14 39 40 39 40 40 16 21 21 20 41 41 42 43 44 43 44 44 24 25 25 28 46 46 29 47 47 28 29 29 30 48 49 48 49 49 24 26 26 26 50 50 27 53 54 53 54 54 123.1029 108.5996 107.1648 103.5051 109.1375 103.7016 109.9837 110.025 122.0283 122.0031 115.9684 114.4905 102.6784 114.6718 115.1424 113.6179 121.4845 121.1917 117.3238 113.5633 110.1351 107.5348 109.5932 108.9938 106.7721 113.5254 110.0601 107.5951 109.6677 108.96 106.7867 122.4574 119.9174 117.6216 119.0816 120.2858 120.6312 120.7428 120.4034 118.8508 106.3683 111.0396 110.8578 110.6568 108.8244 109.0541 106.3226 111.0511 110.8202 110.6234 108.8787 109.1031 116.8503 124.166 118.9836 121.4101 120.9303 117.6586 110.9687 111.0051 111.0877 106.3246 108.6211 108.675 117.6307 118.5372 123.8215 117.2121 121.0248 121.742 117.614 120.5467 121.8281 117.7093 124.4699 117.8174 108.2031 109.3977 111.2095 110.1861 110.5057 107.3393 117.7052 120.329 121.9657 121.5628 121.4486 116.9886 108.9845 106.1923 106.197 112.0995 112.3891 110.5996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 23 23 6 6 7 7 9 9 51 51 51 52 52 52 13 13 14 14 12 12 12 14 14 14 12 12 12 13 13 13 3 3 3 45 45 45 20 11 11 10 10 8 8 17 17 8 8 15 15 8 8 8 31 31 31 32 32 32 8 8 8 33 33 33 34 34 34 12 12 35 35 15 15 22 22 15 15 15 20 20 20 12 12 36 36 10 10 16 16 3 3 25 25 3 3 24 24 23 23 46 46 23 23 47 47 11 11 29 29 11 11 28 28 9 9 9 48 48 48 49 49 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 20 20 20 20 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 9 9 9 9 9 9 23 23 23 23 23 23 18 18 18 19 19 19 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 27 27 27 27 27 27 11 20 20 26 26 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 16 16 16 16 20 20 20 20 22 22 22 22 22 22 21 21 21 21 21 21 21 21 24 24 24 24 25 25 25 25 28 28 28 28 29 29 29 29 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 30 27 45 27 45 27 45 24 25 24 25 24 25 13 37 38 14 39 40 15 17 15 17 18 31 32 18 31 32 19 33 34 19 33 34 30 48 49 30 48 49 26 16 21 28 29 16 35 16 35 21 36 21 36 4 37 38 4 37 38 4 37 38 5 39 40 5 39 40 5 39 40 20 22 20 22 10 21 10 21 42 43 44 42 43 44 20 41 20 41 17 41 17 41 28 46 28 46 29 47 29 47 1 26 1 26 26 50 26 50 1 24 1 24 25 50 25 50 2 53 54 2 53 54 2 53 -10.8317 114.102 -143.1658 -18.232 102.9062 -132.1601 14.2987 -164.5633 149.7151 -29.147 -100.4668 80.6712 -174.8832 -54.4248 66.966 -174.1617 -53.7656 67.6695 175.7789 -4.1911 -4.4084 175.6216 86.9067 -36.4303 -152.4177 -92.9166 143.7464 27.7589 86.9548 -36.3951 -152.394 -93.2219 143.4282 27.4294 -107.3074 132.6331 14.237 134.3558 14.2964 -104.0997 179.5995 179.6639 -0.4123 179.2049 -1.4841 179.8662 -0.8353 -0.1626 179.1359 179.8765 -0.7499 -0.0947 179.2788 66.8888 -53.8163 -173.6266 -169.4782 69.8167 -49.9937 -52.9615 -173.6666 66.523 67.709 -52.9631 -172.8476 -168.7266 70.6013 -49.2832 -52.1697 -172.8418 67.2737 0.2949 179.8659 -179.0189 0.5521 179.7558 -0.1721 0.1863 -179.7416 121.3518 -120.6405 0.4023 -59.0839 58.9238 179.9665 0.2132 179.8416 -179.1699 0.4585 179.9992 0.3591 -0.0786 -179.7187 -179.5959 -1.2368 -0.7992 177.5598 179.4546 0.6499 0.6681 -178.1365 -179.8789 0.1921 1.7746 -178.1544 0.0784 -179.9058 178.8668 -1.1174 -0.0802 179.847 -179.4379 0.4892 -179.9388 0.0461 -0.6285 179.3564 -178.4727 -61.2161 64.0914 -58.9085 58.3482 -176.3444 59.5496 176.8063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 451.19869999999975 AuxInfo=1/0/N:22,17,25,21,29,30,27,13,14,18,19,15,24,16,12,23,28,20,26,2,1,9,10,11,8,4,5,6,7,3/E:(8,9)(10,11)(26,27)(28,29)/CRV:2.3,3.3,4.3,5.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.2,24.2,28.1,29.1/rA:54ClClSOOO1O1NNN2N2C3CCC3C3C3CCC3C3CC3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;;s3;;s10;s8;s8;s8;s12;s15;s12;s4s13;s5s14;s10s16;s17s20;s16;s3;s23;s23;s11;s9;s1s24s26;s25s26;s2s27;s13;s13;s14;s14;s15;s17;s18;s18;s19;s19;s21;s22;s22;s22;s9;s24;s25;s27;s27;s29;s4;s5;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2668816 0.0408959 0.0382683 -18.75879 -18.75867 -14.07562 -14.07203 -14.03091 -14.00566 -9.98986 -9.97085 -9.96308 -9.95990 -9.95719 -9.94935 -9.94478 -9.94231 -9.93960 -9.93864 -9.93637 -9.92392 -9.92333 -9.91809 -9.91307 -9.90254 -9.89188 -9.89161 -9.89074 -9.21015 -9.18303 -7.94314 -7.03580 -7.02195 -7.02127 -7.00863 -6.99487 -6.99456 -5.96286 -5.96061 -5.95863 -1.09582 -1.01675 -0.97095 -0.94936 -0.94788 -0.87075 -0.86590 -0.86177 -0.81225 -0.80660 -0.80046 -0.76409 -0.72150 -0.71180 -0.70685 -0.70058 -0.68992 -0.67176 -0.64308 -0.63053 -0.60766 -0.59730 -0.58737 -0.57552 -0.57213 -0.55158 -0.54718 -0.53188 -0.51162 -0.49277 -0.48555 -0.48185 -0.47572 -0.47453 -0.46062 -0.45901 -0.44704 -0.44306 -0.43669 -0.42918 -0.42557 -0.41990 -0.41280 -0.40654 -0.40185 -0.39874 -0.39611 -0.39027 -0.38601 -0.37962 -0.37747 -0.37328 -0.36701 -0.36458 -0.36163 -0.36015 -0.35489 -0.34129 -0.33748 -0.33470 -0.32803 -0.31963 -0.31917 -0.30240 -0.29605 -0.29485 -0.28810 -0.28044 -0.27802 -0.27538 -0.26821 -0.26735 -0.26397 -0.26145 -0.25000 -0.24409 -0.22681 -0.22324 -0.21846 -0.21632 -0.20518 -0.15485 -0.11881 -0.08309 -0.07247 -0.03118 -0.02867 -0.01150 -0.00706 0.01184 0.03961 0.04026 0.04074 0.04250 0.06326 0.07140 0.07608 0.07854 0.08110 0.09028 0.09340 0.09900 0.10739 0.11123 0.11528 0.11742 0.12219 0.12651 0.13015 0.13626 0.13785 0.14037 0.14414 0.14616 0.15167 0.15548 0.15989 0.16291 0.16608 0.17337 0.18043 0.18257 0.18594 0.19148 0.19518 0.20018 0.20273 0.20445 0.20934 0.21093 0.21740 0.22621 0.22823 0.24164 0.24392 0.24983 0.25403 0.26247 0.26829 0.27091 0.27260 0.27743 0.28157 0.29342 0.29553 0.29903 0.30482 0.30795 0.31832 0.32223 0.32708 0.32900 0.33386 0.33914 0.34430 0.34978 0.35189 0.35244 0.35870 0.36162 0.36611 0.36815 0.37632 0.37866 0.38312 0.38663 0.39066 0.39224 0.39748 0.40158 0.40570 0.40707 0.41578 0.42552 0.43376 0.43560 0.44128 0.45226 0.45672 0.46045 0.46615 0.47407 0.48903 0.49576 0.50172 0.50836 0.50969 0.52226 0.52409 0.52936 0.53790 0.55207 0.56026 0.57405 0.57684 0.57926 0.58939 0.59403 0.60122 0.60576 0.60913 0.61062 0.62169 0.63365 0.64065 0.65279 0.65740 0.65965 0.66674 0.66800 0.67908 0.68258 0.69176 0.70664 0.71169 0.71356 0.72088 0.72961 0.73343 0.74830 0.75685 0.77073 0.78665 0.79286 0.79953 0.80893 0.82453 0.82968 0.83323 0.83695 0.85455 0.86093 0.86476 0.86882 0.87394 0.87665 0.89618 0.90364 0.91858 0.92634 0.93457 0.94554 0.95536 0.97070 0.98047 0.98593 0.98942 0.99954 1.01347 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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 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 1 5.5441 -1.2235 -4.3027 7.1237 -202.7479 -195.5968 -194.3420 17.5862 23.1850 -12.7361 -5.1856 1.9654 3.2202 17.5862 23.1850 -12.7361 536.2417 76.6219 -26.9132 320.0463 -49.4671 -176.1506 102.5084 27.5662 1.7939 10.8567 -30481.6164 -3424.4495 -1499.1726 1056.5588 1190.1656 -591.2841 -14.1686 77.4436 -49.1883 -5330.4492 -5113.7978 -816.5775 -235.8337 -99.8184 -128.9958 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 451.19869999999975 AuxInfo=1/0/N:22,17,25,21,29,30,27,13,14,18,19,15,24,16,12,23,28,20,26,2,1,9,10,11,8,4,5,6,7,3/E:(8,9)(10,11)(26,27)(28,29)/CRV:2.3,3.3,4.3,5.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.2,24.2,28.1,29.1/rA:54ClClSOOO1O1NNN2N2C3CCC3C3C3CCC3C3CC3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;;s3;;s10;s8;s8;s8;s12;s15;s12;s4s13;s5s14;s10s16;s17s20;s16;s3;s23;s23;s11;s9;s1s24s26;s25s26;s2s27;s13;s13;s14;s14;s15;s17;s18;s18;s19;s19;s21;s22;s22;s22;s9;s24;s25;s27;s27;s29;s4;s5;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2587965 0.0347520 0.0328964 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= 331 331 331 331 331 MxSgAt= 54 MxSgA2= 54. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 28920 NPrTT= 143544 LenC2= 19057 LenP2D= 55903. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 372 RedAO= T EigKep= 3.49D-04 NBF= 372 NBsUse= 372 1.00D-06 EigRej= -1.00D+00 NBFU= 372 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= 322 323 323 323 323 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -2573.48880366747 -2573.69032166515 -0.201517997680 -2573.23829280358 0.452028861578 -2572.50280315960 0.735489643977 -2574.12303987309 -1.620236713489 -2574.18718914150 -0.064149268415 -2574.26973346141 -0.082544319911 -2574.27877670921 -0.009043247798 -2574.27983054255 -0.001053833340 -2574.28059721393 -0.000766671379 -2574.28068032581 -0.000083111876 -2574.28070092849 -0.000020602685 -2574.28070803969 -0.000007111201 -2574.28071099432 -0.000002954630 -2574.28071388417 -0.000002889845 -2574.28081957044 -0.000105686269 -2574.28083904505 -0.000019474616 -2574.28083900040 0.000000044653 -2574.28083905795 -0.000000057553 -2574.28083906076 -0.000000002802 -2574.28083906127 -0.000000000515 -2574.28083906135 -0.000000000075 -2574.28083906144 -0.000000000097 -2574.28083906 23 2.567932746186e+03 -1.275377324321e+04 4.266488046409e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 438274 IEndB= 438274 NGot= 402653184 MDV= 402370307 LenX= 402370307 LenY= 402231482 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. 2.18123090e+00 -4.81379223e-01 -1.69280938e+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 17 17 16 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.018089336 -0.026012421 0.024598394 0.004204239 -0.037107217 0.006179491 0.036941699 -0.072486445 -0.060259669 0.016003076 0.012343319 -0.025863468 0.014819696 -0.018256583 0.022690914 -0.044749251 -0.038044744 0.154697910 -0.032188070 0.149555560 -0.070905185 -0.018234072 0.003615985 0.001873650 -0.008399555 -0.025804630 -0.025531834 0.013646923 0.030259244 0.022238448 -0.021932359 -0.028990579 -0.022427685 0.048431783 -0.009990125 -0.004751371 0.008967668 -0.003425590 -0.008414131 0.010891532 -0.000300255 0.006977167 -0.012596920 0.007914585 -0.005485807 0.005708346 0.010849689 -0.009167124 -0.017447034 -0.008514238 0.017182617 -0.005489706 -0.010641201 0.021305189 -0.004931515 0.012460293 -0.020093308 0.029211968 -0.002556914 0.008678491 0.001911373 -0.004696499 0.005887043 -0.002802761 0.006131315 -0.003561452 0.048713108 -0.011899441 -0.002529377 -0.006081193 -0.004993297 0.006422755 -0.001578383 0.007283599 -0.011397853 -0.016158699 -0.001356641 -0.004733341 -0.020268810 0.003242359 -0.003820028 -0.018242483 0.013664121 -0.014220898 -0.006459820 0.004905135 -0.005994505 0.004176053 0.028873699 -0.010351217 -0.005446607 -0.000336473 0.005051745 0.003342495 0.002667545 -0.001696104 -0.005638153 0.002486078 -0.004232132 0.002264498 -0.003913479 0.001176290 0.003826505 0.001120475 -0.002610195 0.005924260 -0.002630107 0.000988211 -0.012123590 0.001871376 0.006878573 0.003459187 -0.005636062 0.013630531 -0.013133173 0.003073717 -0.004336993 0.002607908 0.004305058 -0.014369065 -0.004395933 -0.001640708 0.003412580 -0.006979757 -0.000334046 -0.005402230 -0.007099186 0.004032822 0.001647033 0.004041418 0.000943751 -0.003066946 0.000383321 0.005040437 0.006940107 -0.002969831 -0.000182315 0.005815773 -0.005037106 0.004943254 -0.000726976 -0.003970226 -0.007320124 0.003163154 0.005062653 0.002413947 0.004982328 0.004953592 0.001009868 -0.002256945 0.000008505 -0.012215710 -0.010275528 0.006603242 0.011133497 0.009542721 -0.004353425 0.000318856 -0.003507368 0.004513232 0.002826260 0.000027617 0.154697910 0.023583833 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2574.41725160681 -2574.41729118348 -0.000039576666 -2574.41728212531 0.000009058170 -2574.41729104958 -0.000008924278 -2574.41731171557 -0.000020665982 -2574.41732086286 -0.000009147296 -2574.41731341295 0.000007449908 -2574.41732140860 -0.000007995642 -2574.41732190072 -0.000000492125 -2574.41732190660 -0.000000005883 -2574.41732190693 -0.000000000328 -2574.41732190705 -0.000000000118 -2574.41732190718 -0.000000000134 -2574.41732191 13 2.564840945773e+03 -1.243612584967e+04 4.110496315113e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 438274 IEndB= 438274 NGot= 402653184 MDV= 402370307 LenX= 402370307 LenY= 402231482 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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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 V V V V V V -100.705225 -100.683941 -88.304003 -18.780099 -18.779798 -18.772371 -18.769507 -14.050577 -14.039079 -14.037913 -14.028901 -9.980360 -9.972655 -9.967376 -9.966798 -9.965550 -9.959240 -9.954709 -9.949288 -9.948460 -9.948353 -9.941755 -9.937246 -9.933667 -9.933260 -9.927549 -9.917929 -9.916131 -9.914271 -9.896791 -9.184060 -9.162584 -7.895243 -7.010145 -6.996262 -6.995243 -6.988288 -6.974791 -6.974528 -5.915130 -5.913364 -5.912383 -0.979689 -0.947187 -0.945272 -0.937037 -0.891411 -0.886375 -0.839278 -0.828222 -0.791980 -0.776508 -0.764526 -0.745511 -0.722957 -0.714132 -0.700746 -0.691214 -0.682862 -0.663525 -0.646509 -0.628988 -0.612498 -0.592052 -0.582213 -0.566311 -0.559490 -0.552357 -0.533984 -0.513460 -0.500633 -0.491671 -0.482799 -0.479816 -0.471451 -0.466278 -0.459832 -0.452879 -0.440212 -0.427946 -0.419081 -0.418663 -0.413711 -0.408352 -0.402931 -0.399361 -0.396541 -0.392547 -0.391606 -0.384987 -0.380653 -0.376832 -0.373859 -0.369912 -0.367186 -0.355882 -0.352949 -0.352303 -0.346797 -0.339386 -0.337141 -0.334522 -0.329196 -0.315925 -0.306882 -0.304025 -0.301047 -0.298764 -0.276749 -0.269539 -0.267864 -0.254717 -0.252141 -0.249078 -0.248503 -0.244488 -0.242565 -0.241027 -0.239675 -0.235122 -0.232843 -0.225018 -0.183087 -0.178777 -0.122670 -0.092712 -0.064607 -0.061103 -0.045940 -0.027477 -0.020268 -0.018737 -0.001492 0.006679 0.011240 0.015787 0.021016 0.058374 0.062545 0.067884 0.078874 0.084452 0.088972 0.095660 0.100646 0.101089 0.103734 0.106413 0.113533 0.118445 0.119652 0.126552 0.128675 0.130425 0.134363 0.142361 0.144787 0.147430 0.150694 0.153524 0.157525 0.157843 0.163205 0.165390 0.171431 0.179325 0.183389 0.187235 0.193470 0.195126 0.199544 0.207182 0.212242 0.223817 0.234656 0.241214 0.243084 0.245954 0.247727 0.254715 0.257702 0.262072 0.267105 0.269552 0.272172 0.282266 0.288831 0.294977 0.297114 0.301403 0.306640 0.310110 0.316432 0.319050 0.323289 0.326844 0.330600 0.336977 0.339993 0.344955 0.351251 0.354173 0.358574 0.368846 0.369295 0.370938 0.375537 0.378737 0.381104 0.383489 0.389163 0.391932 0.397064 0.401483 0.404336 0.408638 0.414300 0.417747 0.420698 0.437443 0.439263 0.445098 0.455210 0.456062 0.461154 0.466373 0.475758 0.477502 0.490069 0.496121 0.508527 0.521273 0.525224 0.528966 0.534415 0.545425 0.558562 0.568138 0.576008 0.594477 0.597186 0.598653 0.604837 0.617322 0.621586 0.626757 0.634492 0.635121 0.639986 0.642183 0.647334 0.652076 0.678440 0.686349 0.690382 0.700446 0.707700 0.709567 0.713701 0.715344 0.730342 0.733447 0.737712 0.755939 0.771949 0.786300 0.801272 0.803097 0.807510 0.819507 0.826145 0.838121 0.847156 0.851501 0.855531 0.862090 0.873464 0.890729 0.902879 0.904188 0.911363 0.915234 0.929043 0.936179 0.960927 0.970048 0.979264 0.989310 0.995917 1.004645 1.007788 1.019831 1.022087 1.029319 1.040162 1.056947 1.062986 1.064470 1.074368 1.077491 1.080027 1.091071 1.104466 1.115099 1.125896 1.130170 1.142074 1.151971 1.173191 1.175804 1.202870 1.216334 1.236890 1.248984 1.283010 1.311130 1.317426 1.338711 1.345460 1.368458 1.422168 1.437701 1.442233 1.461287 1.484568 1.544576 1.567954 1.586878 1.635972 1.638855 5.060272 5.073149 5.138926 5.877435 5.907735 5.909945 5.912559 5.922698 5.926921 7.389756 8.654752 8.842718 22.248043 22.293577 22.465561 22.469694 22.480622 22.523145 22.559552 22.564282 22.572902 22.585952 22.595305 22.630693 22.631809 22.639016 22.660144 22.691989 22.740618 22.762941 22.790550 31.427791 31.492686 31.542514 31.602920 41.433095 41.440686 41.450407 41.453838 191.634032 217.527250 217.746030 137.016886 137.017164 121.098152 29.119259 29.119262 29.118764 29.118930 22.046555 22.048193 22.045274 22.045391 15.955415 15.956741 15.960032 15.960026 15.953116 15.954360 15.957786 15.958401 15.956842 15.956991 15.953566 15.954455 15.953696 15.954462 15.954292 15.953996 15.953764 15.953310 15.955671 21.398379 21.398337 18.407045 20.478895 20.497543 20.498495 20.479834 20.497393 20.497762 17.468931 17.475813 17.476587 2.555927 2.495563 2.550829 2.058330 1.889117 2.841535 1.929032 1.763196 1.602604 2.335887 2.461036 1.838277 1.520884 1.653817 1.720537 1.997013 2.068238 2.021118 1.806027 1.738385 1.973501 1.598061 1.715266 1.695945 1.628233 1.551665 1.723818 1.486413 1.328985 1.477347 1.488848 1.491384 1.272638 1.639661 1.549966 1.642188 1.613588 1.408777 1.302456 1.241394 1.465224 1.472252 1.447444 2.134280 1.462136 1.118731 1.656873 1.541831 1.464852 1.023965 1.398792 1.459640 1.508692 1.316005 1.575533 1.371529 1.532117 1.548054 1.294179 1.449690 1.285630 1.656117 2.108130 1.705620 1.671882 1.901633 1.412645 2.318501 2.124465 2.257162 2.235120 2.286575 2.086945 2.135915 1.883411 2.037914 2.176504 1.494524 1.615780 1.913624 1.654069 2.013232 1.772051 3.250460 2.199186 1.577601 1.448459 2.574793 2.686481 2.247601 2.120084 2.702317 2.808397 1.458764 1.509939 1.359503 1.314465 1.488799 1.515686 1.670714 1.221329 1.419992 1.476795 1.675930 1.320873 1.339471 1.354579 1.633652 1.408724 1.375001 1.459137 1.561578 1.458981 1.415968 1.378771 1.447886 1.514970 1.399743 1.345126 1.497243 1.408502 1.519513 1.191771 1.302371 1.311367 1.378491 1.399218 1.333734 1.436245 1.547379 1.589571 1.767536 1.697091 1.600045 1.386097 1.478236 1.347385 1.427002 1.895073 1.354784 1.611458 1.421164 1.433741 1.667481 1.790819 1.730203 1.504448 1.455985 1.431452 1.492086 1.815620 1.800524 1.588815 1.799327 1.743725 1.601384 2.015560 1.890262 2.367439 2.293782 2.023957 1.829324 1.890414 1.731946 2.002198 1.571467 2.048493 2.153468 2.085033 2.357068 2.270323 1.843110 2.094323 1.969019 1.871376 1.969732 2.554541 2.149510 2.551780 1.935744 1.979024 1.805316 2.259657 2.151448 1.738185 2.363973 1.706320 1.843174 2.281739 2.422124 2.371580 1.744970 2.606803 2.081542 2.351163 2.567033 2.452120 2.752606 2.879764 2.754111 2.844563 2.364925 2.642753 2.781545 2.577693 2.629399 2.255184 2.452435 2.399989 2.496783 2.477498 2.502697 2.602414 2.603408 2.408995 2.649990 3.014906 2.878655 2.626056 2.863970 2.626384 2.437439 2.663689 2.660514 2.567612 2.519621 2.552132 2.701809 2.660289 2.614088 3.102221 3.133324 2.741459 2.896202 2.888674 2.986460 2.907860 2.910210 2.870593 2.765385 3.096552 3.000742 2.874485 2.913555 2.943735 3.029439 2.857617 2.769180 2.607209 2.807816 2.751406 2.982058 2.813063 2.825986 2.795018 3.126136 2.979981 2.706253 2.845378 2.654940 2.841645 2.798860 2.756401 2.928639 2.758605 2.753014 2.916232 3.044583 2.940444 3.152423 2.940260 3.083125 2.972023 2.804307 2.920944 3.256422 3.137466 2.909854 3.456891 3.199157 4.271784 3.138442 3.852849 4.246312 4.443904 4.334031 4.605136 4.454965 13.865066 13.827606 13.878789 16.517428 16.521201 16.536551 16.574901 16.522365 16.548423 29.755698 34.756892 34.871161 57.409595 57.413656 57.407448 57.409240 57.404351 57.409267 57.409080 57.407102 57.382203 57.404008 57.380381 57.389613 57.396609 57.391819 57.400838 57.398344 57.399623 57.385014 57.386091 80.073684 80.091374 80.071513 80.041575 105.854407 105.853048 105.853492 105.853051 495.408825 561.699318 561.962598 2.564840945773D+03 PT26897.300S 2017-06-14T08:19:59.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 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 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S 0.74382 1.22403 0.97464 1.00945 1.09234 0.92366 1.80039 1.79356 1.79459 0.22689 0.22781 0.22758 0.90009 0.80947 0.82416 0.86766 0.75551 0.76871 0.74381 1.22406 0.97367 1.01224 1.08272 0.92077 1.80280 1.78337 1.80240 0.22745 0.22863 0.22745 0.92270 0.68025 0.91779 0.95634 0.53305 0.95715 0.74090 1.22759 0.97487 1.00647 1.15069 0.39323 1.79993 1.79925 1.79959 0.20826 0.20795 0.20767 0.75196 0.74143 0.74622 0.45676 0.33013 0.30484 1.13228 0.85956 0.94075 0.90391 1.31750 1.09045 1.06025 0.51720 0.31617 0.30292 1.13228 0.85956 0.94096 0.90395 1.25540 1.09840 1.11397 0.44939 0.34259 0.34320 1.13256 0.85902 0.96051 1.01605 1.22484 1.20808 0.96795 0.43982 0.44377 0.26972 1.13255 0.85903 0.95897 1.02092 1.23877 0.97070 1.19480 0.46033 0.28465 0.43626 1.15903 0.83121 0.80441 0.71516 0.95206 1.10993 1.05350 0.05047 0.29067 0.16440 1.15917 0.83124 0.80426 0.78123 1.18325 0.90792 1.01584 0.48170 0.15799 0.31295 1.15995 0.82994 0.91176 0.85464 0.99782 0.96181 0.89573 0.05287 0.19321 0.18617 1.15994 0.82995 0.90878 0.85375 0.96410 0.97850 0.92114 0.02278 0.20291 0.21663 1.17435 0.81399 0.77036 0.26090 0.84039 0.86831 0.89314 -0.09974 -0.00292 -0.06020 1.17424 0.81420 0.73528 0.62775 0.93524 0.83692 0.90010 0.20881 0.04844 0.17253 1.17424 0.81420 0.73528 0.62754 0.91807 0.87998 0.87432 0.20241 0.08143 0.14883 1.17423 0.81393 0.74390 0.53628 0.91987 0.87058 0.88490 0.15008 0.26224 0.24613 1.17432 0.81381 0.75466 0.38680 0.92407 0.83921 0.84944 -0.10301 0.04551 -0.00800 1.17423 0.81408 0.74465 0.51998 0.91712 0.87467 0.87941 0.06660 0.22685 0.17775 1.17434 0.81423 0.74717 0.58772 0.93928 0.92933 0.75189 0.20305 0.14772 0.04164 1.17433 0.81423 0.74697 0.58998 0.89776 0.93205 0.79072 0.16886 0.15221 0.07072 1.17417 0.81378 0.75988 0.33361 0.84147 0.90243 0.91789 0.02134 0.06730 0.01057 1.17433 0.81398 0.74954 0.55600 0.92867 0.83503 0.87356 0.15120 0.16823 0.18881 1.17414 0.81428 0.72327 0.73074 0.93590 0.90865 0.91425 0.24991 0.19812 0.20789 1.17422 0.81388 0.74663 0.53878 0.86251 0.89858 0.91397 -0.06562 0.16071 0.10259 1.17432 0.81395 0.75151 0.51415 0.91146 0.84350 0.88325 -0.02337 0.14475 0.19031 1.17434 0.81401 0.75321 0.53095 0.91756 0.84904 0.86437 -0.00987 0.20083 0.14761 1.17429 0.81371 0.77128 0.30648 0.87616 0.86099 0.88040 -0.04232 -0.03008 -0.11494 1.17430 0.81428 0.73554 0.58712 0.96636 0.76207 0.91947 0.19569 0.03836 0.10164 1.17430 0.81385 0.73859 0.72676 0.92995 0.83891 0.84779 0.13249 0.11829 0.09365 1.17433 0.81400 0.75327 0.54106 0.92363 0.83770 0.87884 0.07891 0.15205 0.17976 1.17433 0.81414 0.73415 0.75396 0.97134 0.74847 0.93273 0.26051 0.06485 0.15787 0.51733 0.26087 0.51381 0.21774 0.51763 0.26112 0.51380 0.21439 0.52217 0.22901 0.52150 0.23594 0.52433 0.24892 0.52374 0.28246 0.52491 0.24686 0.52375 0.28284 0.51773 0.23948 0.51301 0.25057 0.51161 0.24754 0.51556 0.25512 0.48071 0.17279 0.50912 0.18980 0.51218 0.20134 0.51552 0.21423 0.51535 0.21903 0.51368 0.23190 0.49932 0.14924 0.49944 0.14928 0.51432 0.22419 0.51228 0.20585 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 Cl Cl S O O O O N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.035640 0.003355 1.152259 -0.440991 -0.439692 -0.522324 -0.556972 -0.130836 -0.635539 -0.043890 -0.058473 0.541424 -0.453498 -0.456297 -0.602128 0.323191 -0.395353 -0.336374 -0.337844 0.157567 -0.439365 -0.857147 -0.146263 -0.203813 -0.242045 0.504026 -0.294819 -0.414576 -0.333548 -0.612337 0.221795 0.268452 0.221249 0.271815 0.248812 0.242566 0.226752 0.193800 0.228225 0.193409 0.242788 0.236421 0.240855 0.229318 0.346506 0.301082 0.286477 0.270242 0.265615 0.254413 0.351439 0.351279 0.261485 0.281864 0.00000 -18.77237 -18.76951 -14.05058 -14.03908 -14.03791 -14.02890 -9.98036 -9.97265 -9.96738 -9.96680 -9.96555 -9.95924 -9.95471 -9.94929 -9.94846 -9.94835 -9.94175 -9.93725 -9.93367 -9.93326 -9.92755 -9.91793 -9.91613 -9.91427 -9.89679 -9.18406 -9.16258 -7.89524 -7.01015 -6.99626 -6.99524 -6.98829 -6.97479 -6.97453 -5.91513 -5.91336 -5.91238 -0.97969 -0.94719 -0.94527 -0.93704 -0.89141 -0.88638 -0.83928 -0.82822 -0.79198 -0.77651 -0.76453 -0.74551 -0.72296 -0.71413 -0.70075 -0.69121 -0.68286 -0.66352 -0.64651 -0.62899 -0.61250 -0.59205 -0.58221 -0.56631 -0.55949 -0.55236 -0.53398 -0.51346 -0.50063 -0.49167 -0.48280 -0.47982 -0.47145 -0.46628 -0.45983 -0.45288 -0.44021 -0.42795 -0.41908 -0.41866 -0.41371 -0.40835 -0.40293 -0.39936 -0.39654 -0.39255 -0.39161 -0.38499 -0.38065 -0.37683 -0.37386 -0.36991 -0.36719 -0.35588 -0.35295 -0.35230 -0.34680 -0.33939 -0.33714 -0.33452 -0.32920 -0.31592 -0.30688 -0.30403 -0.30105 -0.29876 -0.27675 -0.26954 -0.26786 -0.25472 -0.25214 -0.24908 -0.24850 -0.24449 -0.24256 -0.24103 -0.23967 -0.23512 -0.23284 -0.22502 -0.18309 -0.17878 -0.12267 -0.09271 -0.06461 -0.06110 -0.04594 -0.02748 -0.02027 -0.01874 -0.00149 0.00668 0.01124 0.01579 0.02102 0.05837 0.06255 0.06788 0.07887 0.08445 0.08897 0.09566 0.10065 0.10109 0.10373 0.10641 0.11353 0.11844 0.11965 0.12655 0.12867 0.13043 0.13436 0.14236 0.14479 0.14743 0.15069 0.15352 0.15753 0.15784 0.16321 0.16539 0.17143 0.17933 0.18339 0.18724 0.19347 0.19513 0.19954 0.20718 0.21224 0.22382 0.23466 0.24121 0.24308 0.24595 0.24773 0.25472 0.25770 0.26207 0.26711 0.26955 0.27217 0.28227 0.28883 0.29498 0.29711 0.30140 0.30664 0.31011 0.31643 0.31905 0.32329 0.32684 0.33060 0.33698 0.33999 0.34495 0.35125 0.35417 0.35857 0.36885 0.36930 0.37094 0.37554 0.37874 0.38110 0.38349 0.38916 0.39193 0.39706 0.40148 0.40434 0.40864 0.41430 0.41775 0.42070 0.43744 0.43926 0.44510 0.45521 0.45606 0.46115 0.46637 0.47576 0.47750 0.49007 0.49612 0.50853 0.52127 0.52522 0.52897 0.53441 0.54543 0.55856 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1.08556 1.04018 0.02558 0.29396 0.19641 1.15973 0.83059 0.85397 0.86427 1.11395 0.91081 0.90216 0.42625 0.15815 0.30346 1.15990 0.83002 0.89785 0.83679 0.95609 0.95462 0.94432 0.07600 0.22842 0.19250 1.15991 0.83000 0.89690 0.85714 0.91827 0.97385 0.95999 0.07042 0.23868 0.20822 1.17443 0.81403 0.77076 0.32099 0.84056 0.85387 0.86557 -0.09744 0.00410 -0.01516 1.17428 0.81418 0.73465 0.64513 0.94587 0.84370 0.86183 0.22908 0.05377 0.13751 1.17428 0.81418 0.73466 0.64466 0.90042 0.88450 0.86676 0.18798 0.09153 0.14135 1.17428 0.81398 0.74214 0.55865 0.92113 0.85979 0.86526 0.14726 0.25098 0.24147 1.17445 0.81380 0.76134 0.40746 0.92357 0.81361 0.82052 -0.17034 0.02941 0.01028 1.17430 0.81406 0.74536 0.54617 0.91863 0.86144 0.85886 0.04076 0.20389 0.18143 1.17443 0.81426 0.74625 0.60804 0.86380 0.91249 0.80074 0.15048 0.13129 0.09827 1.17443 0.81426 0.74617 0.60856 0.86806 0.91437 0.79456 0.15070 0.13557 0.09420 1.17431 0.81392 0.75949 0.40139 0.84636 0.87588 0.88252 0.04111 0.14747 0.12143 1.17439 0.81396 0.75457 0.56977 0.93874 0.82766 0.84165 0.04426 0.16916 0.18118 1.17418 0.81428 0.72500 0.72605 0.93372 0.89947 0.90061 0.22354 0.20319 0.20781 1.17444 0.81389 0.75146 0.58555 0.77612 0.89606 0.90234 -0.06321 0.11834 0.09000 1.17435 0.81401 0.75165 0.54166 0.91806 0.84944 0.86059 0.01091 0.14989 0.17821 1.17437 0.81404 0.75365 0.54753 0.91434 0.85969 0.84514 -0.01321 0.17761 0.16236 1.17440 0.81394 0.77117 0.32888 0.86803 0.85450 0.85361 -0.00158 0.03528 0.01727 1.17432 0.81430 0.73503 0.61971 0.89161 0.76679 0.97742 0.13733 0.01007 0.22658 1.17449 0.81384 0.74234 0.73633 0.92431 0.79924 0.80984 0.06107 0.10029 0.10113 1.17437 0.81405 0.75532 0.54180 0.92792 0.84225 0.84326 0.02014 0.16201 0.18276 1.17450 0.81408 0.74026 0.74888 0.89269 0.71469 0.96728 0.16064 0.06121 0.25571 0.51386 0.26722 0.50723 0.19250 0.51384 0.26764 0.50720 0.19052 0.51858 0.24713 0.51773 0.25152 0.51446 0.26676 0.51362 0.28378 0.51462 0.26555 0.51371 0.28488 0.50824 0.20746 0.50618 0.24998 0.50619 0.25059 0.51271 0.27528 0.48839 0.18202 0.50171 0.18464 0.50745 0.21489 0.50915 0.24358 0.50047 0.20732 0.50690 0.20804 0.48855 0.15688 0.48859 0.15714 0.51022 0.21611 0.51092 0.21257 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 Cl Cl S O O O O N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.015529 -0.068449 0.934469 -0.461859 -0.461295 -0.525647 -0.535185 -0.130134 -0.523347 -0.076529 -0.113384 0.468286 -0.440001 -0.440317 -0.574939 0.415909 -0.344885 -0.300052 -0.300896 -0.063878 -0.315340 -0.807867 -0.044976 -0.248769 -0.235525 0.284498 -0.353165 -0.262877 -0.263865 -0.529946 0.218922 0.300271 0.218525 0.302281 0.234282 0.230749 0.218781 0.202597 0.219826 0.201416 0.284301 0.243842 0.243212 0.212008 0.329591 0.313656 0.277670 0.247270 0.292210 0.285055 0.354574 0.354264 0.273674 0.276515 0.00000 4.74930717e+00 1.36125218e-01 -1.58073629e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 12.0715 0.3460 -4.0178 12.7273 -192.0033 -196.3193 -196.6478 2.2450 21.1545 -6.8783 2.9868 -1.3292 -1.6577 2.2450 21.1545 -6.8783 813.2960 121.2922 -51.9022 406.3843 72.7759 -179.4092 160.7335 41.7178 -12.0987 17.3575 -35441.6786 -3660.4250 -1643.2131 -483.1635 1463.6902 -1268.7011 151.8682 245.4320 145.0643 -6356.3320 -5924.7398 -834.2546 -108.7848 -18.7744 -307.0712 0 -2574.4173219 8.5E-9 1.51E-5 2.2206241,-0.9881945,-1.2324297,1.6690717,15.7278774,-5.1138361 C01 [X(C19H24Cl2N4O4S1)] 4.7493072 0.1361252 -1.5807363 @ 0.000015411 -0.000027041 0.000020963 -0.000006219 -0.000003452 0.000001707 0.000042945 0.000009654 -0.000050284 -0.000001291 0.000018666 -0.000032773 -0.000005486 -0.000014642 0.000021727 -0.000015940 -0.000018340 0.000033793 -0.000011724 0.000006155 0.000021055 0.000031441 0.000005004 0.000008651 0.000000774 0.000022454 0.000013117 -0.000034440 -0.000029638 0.000040781 0.000052649 0.000038522 -0.000045172 -0.000009592 -0.000010398 -0.000007645 -0.000002837 -0.000011262 -0.000015347 0.000001753 0.000003909 0.000019688 -0.000002118 0.000002593 0.000000942 -0.000012401 -0.000004236 0.000001542 0.000011773 0.000002327 0.000001045 -0.000009540 -0.000003934 0.000025679 -0.000004405 0.000001590 -0.000012826 0.000021565 -0.000003516 0.000003719 -0.000014983 0.000006150 -0.000007393 0.000002428 0.000002218 0.000000438 -0.000030997 0.000008852 -0.000017992 0.000015721 -0.000000658 0.000026931 -0.000004496 -0.000014279 0.000010532 -0.000019265 -0.000024241 0.000029255 -0.000014303 -0.000009099 0.000001776 -0.000023720 0.000043201 -0.000046422 0.000013237 0.000008366 -0.000008558 -0.000000330 0.000010913 0.000001327 0.000003868 0.000007180 0.000004398 0.000000977 -0.000001449 -0.000001927 0.000009899 -0.000007092 -0.000004918 0.000001141 -0.000002256 -0.000004773 -0.000008912 0.000000007 0.000003250 -0.000001757 -0.000001848 0.000000601 -0.000004901 0.000005643 -0.000003897 -0.000005317 -0.000007353 -0.000001432 -0.000007640 -0.000004273 -0.000001186 -0.000000015 0.000003779 -0.000000990 -0.000001217 -0.000001299 0.000002301 -0.000004318 -0.000000517 -0.000002636 -0.000002089 0.000003545 -0.000000485 0.000001113 -0.000000529 0.000002032 0.000004037 -0.000012241 -0.000008355 -0.000002916 -0.000000171 -0.000003484 0.000007739 0.000001568 -0.000006456 -0.000002737 0.000000769 -0.000002873 0.000006496 0.000005787 -0.000003822 -0.000010019 0.000001139 -0.000002261 0.000012415 -0.000010574 0.000006956 0.000010846 0.000003325 -0.000004646 0.000000763 0.000000212 -0.000004219 0.000006935 0.000000811 -0.000001431 451.19869999999975 AuxInfo=1/0/N:22,17,25,21,29,30,27,13,14,18,19,15,24,16,12,23,28,20,26,2,1,9,10,11,8,4,5,6,7,3/E:(8,9)(10,11)(26,27)(28,29)/CRV:2.3,3.3,4.3,5.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.2,24.2,28.1,29.1/rA:54ClClSOOO1O1NNN2N2C3CCC3C3C3CCC3C3CC3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;;s3;;s10;s8;s8;s8;s12;s15;s12;s4s13;s5s14;s10s16;s17s20;s16;s3;s23;s23;s11;s9;s1s24s26;s25s26;s2s27;s13;s13;s14;s14;s15;s17;s18;s18;s19;s19;s21;s22;s22;s22;s9;s24;s25;s27;s27;s29;s4;s5;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000085492 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 156 C1[X(C19H24Cl2N4O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 451.19869999999975 0 1 AuxInfo=1/0/N:22,17,25,21,29,30,27,13,14,18,19,15,24,16,12,23,28,20,26,2,1,9,10,11,8,4,5,6,7,3/E:(8,9)(10,11)(26,27)(28,29)/CRV:2.3,3.3,4.3,5.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.2,24.2,28.1,29.1/rA:54ClClSOOO1O1NNN2N2C3CCC3C3C3CCC3C3CC3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;;s3;;s10;s8;s8;s8;s12;s15;s12;s4s13;s5s14;s10s16;s17s20;s16;s3;s23;s23;s11;s9;s1s24s26;s25s26;s2s27;s13;s13;s14;s14;s15;s17;s18;s18;s19;s19;s21;s22;s22;s22;s9;s24;s25;s27;s27;s29;s4;s5;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32629.inp" -scrdir="/scratch/" chk=000085492-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 000085492 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 35 35 32 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000156 0.000047 0.132098 0.023348 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.713579e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3186.3712672306 372 852 372 124 124 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 54 54 54 1.00e+00 60 F C19H24Cl2N4O4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 451.19869999999975 AuxInfo=1/0/N:22,17,25,21,29,30,27,13,14,18,19,15,24,16,12,23,28,20,26,2,1,9,10,11,8,4,5,6,7,3/E:(8,9)(10,11)(26,27)(28,29)/CRV:2.3,3.3,4.3,5.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.2,24.2,28.1,29.1/rA:54ClClSOOO1O1NNN2N2C3CCC3C3C3CCC3C3CC3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s3;;s3;;s10;s8;s8;s8;s12;s15;s12;s4s13;s5s14;s10s16;s17s20;s16;s3;s23;s23;s11;s9;s1s24s26;s25s26;s2s27;s13;s13;s14;s14;s15;s17;s18;s18;s19;s19;s21;s22;s22;s22;s9;s24;s25;s27;s27;s29;s4;s5;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2587966 0.0347520 0.0328964 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= 28920 NPrTT= 143544 LenC2= 19057 LenP2D= 55903. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 372 RedAO= T EigKep= 3.49D-04 NBF= 372 NBsUse= 372 1.00D-06 EigRej= -1.00D+00 NBFU= 372 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= 321 322 322 322 323 MxSgAt= 54 MxSgA2= 54. 1 Closed 1 0 1 -2573.62667017718 -2573.83246694506 -0.205796767877 -2572.27899037792 1.553476567136 -2573.95843321683 -1.679442838910 -2574.07342859798 -0.114995381144 -2573.98368409047 0.089744507507 -2574.38571863767 -0.402034547197 -2574.39299890593 -0.007280268263 -2574.41222521488 -0.019226308946 -2574.41588991311 -0.003664698230 -2574.41693781204 -0.001047898930 -2574.41703825164 -0.000100439606 -2574.41705079908 -0.000012547442 -2574.41738420290 -0.000333403817 -2574.41739022023 -0.000006017329 -2574.41738352126 0.000006698969 -2574.41739743664 -0.000013915382 -2574.41739845998 -0.000001023335 -2574.41739854867 -0.000000088692 -2574.41739855234 -0.000000003675 -2574.41739855250 -0.000000000156 -2574.41739855266 -0.000000000158 -2574.41739855267 -0.000000000009 -2574.41739855 23 2.564840445167e+03 -1.243612456132e+04 4.110495450373e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 438886 IEndB= 438886 NGot= 402653184 MDV= 402369695 LenX= 402369695 LenY= 402230870 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= 54. Will process 55 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652268 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= 540000000 NMat= 165 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= 165 NMatS0= 165 NMatT0= 0 NMatD0= 165 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 165 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 162 vectors produced by pass 0 Test12= 3.08D-14 1.00D-09 XBig12= 5.11D+03 6.81D+01. AX will form 162 AO Fock derivatives at one time. 162 vectors produced by pass 1 Test12= 3.08D-14 1.00D-09 XBig12= 2.17D+03 1.31D+01. 162 vectors produced by pass 2 Test12= 3.08D-14 1.00D-09 XBig12= 4.55D+00 1.63D-01. 162 vectors produced by pass 3 Test12= 3.08D-14 1.00D-09 XBig12= 4.90D-03 4.41D-03. 124 vectors produced by pass 4 Test12= 3.08D-14 1.00D-09 XBig12= 1.02D-06 5.25D-05. 17 vectors produced by pass 5 Test12= 3.08D-14 1.00D-09 XBig12= 1.00D-10 7.98D-07. 3 vectors produced by pass 6 Test12= 3.08D-14 1.00D-09 XBig12= 1.25D-14 1.43D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 792 with 165 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 424.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 776.920 -32.208 282.903 24.914 38.641 212.748 1627.573 -99.958 568.159 114.045 133.153 433.120 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10742.800S 2017-06-14T09:04:59.000+02:00 -100.70525 -100.68394 -88.30400 -18.78008 -18.77978 -18.77235 -18.76951 -14.05059 -14.03909 -14.03792 -14.02890 -9.98037 -9.97267 -9.96738 -9.96680 -9.96556 -9.95925 -9.95471 -9.94929 -9.94847 -9.94836 -9.94176 -9.93725 -9.93368 -9.93328 -9.92756 -9.91794 -9.91615 -9.91429 -9.89679 -9.18408 -9.16258 -7.89524 -7.01016 -6.99628 -6.99526 -6.98829 -6.97479 -6.97453 -5.91513 -5.91336 -5.91238 -0.97969 -0.94718 -0.94526 -0.93704 -0.89142 -0.88637 -0.83928 -0.82823 -0.79199 -0.77652 -0.76453 -0.74552 -0.72296 -0.71414 -0.70075 -0.69122 -0.68287 -0.66353 -0.64651 -0.62899 -0.61250 -0.59205 -0.58222 -0.56632 -0.55949 -0.55236 -0.53399 -0.51347 -0.50064 -0.49168 -0.48279 -0.47982 -0.47145 -0.46628 -0.45983 -0.45288 -0.44021 -0.42795 -0.41908 -0.41867 -0.41372 -0.40836 -0.40294 -0.39936 -0.39654 -0.39256 -0.39161 -0.38499 -0.38066 -0.37684 -0.37386 -0.36991 -0.36719 -0.35589 -0.35295 -0.35231 -0.34680 -0.33939 -0.33715 -0.33453 -0.32920 -0.31593 -0.30688 -0.30403 -0.30106 -0.29876 -0.27675 -0.26956 -0.26786 -0.25472 -0.25214 -0.24908 -0.24850 -0.24448 -0.24256 -0.24102 -0.23966 -0.23512 -0.23285 -0.22503 -0.18309 -0.17878 -0.12267 -0.09272 -0.06461 -0.06111 -0.04595 -0.02749 -0.02028 -0.01875 -0.00150 0.00672 0.01125 0.01579 0.02102 0.05836 0.06254 0.06787 0.07886 0.08445 0.08896 0.09565 0.10062 0.10109 0.10373 0.10640 0.11352 0.11843 0.11965 0.12654 0.12866 0.13042 0.13438 0.14233 0.14479 0.14743 0.15069 0.15351 0.15752 0.15784 0.16319 0.16537 0.17142 0.17931 0.18338 0.18722 0.19346 0.19512 0.19954 0.20719 0.21222 0.22382 0.23462 0.24121 0.24305 0.24595 0.24772 0.25472 0.25769 0.26200 0.26710 0.26956 0.27215 0.28226 0.28882 0.29493 0.29708 0.30138 0.30665 0.31011 0.31640 0.31904 0.32328 0.32682 0.33058 0.33699 0.33999 0.34494 0.35122 0.35415 0.35853 0.36883 0.36925 0.37094 0.37553 0.37873 0.38109 0.38342 0.38915 0.39190 0.39703 0.40143 0.40421 0.40851 0.41428 0.41773 0.42068 0.43740 0.43922 0.44506 0.45518 0.45597 0.46113 0.46635 0.47575 0.47751 0.49007 0.49612 0.50852 0.52126 0.52524 0.52898 0.53441 0.54541 0.55854 0.56812 0.57599 0.59446 0.59720 0.59864 0.60484 0.61727 0.62158 0.62677 0.63446 0.63511 0.63997 0.64218 0.64730 0.65208 0.67846 0.68634 0.69038 0.70044 0.70768 0.70955 0.71367 0.71534 0.73035 0.73345 0.73770 0.75592 0.77194 0.78629 0.80124 0.80307 0.80749 0.81950 0.82616 0.83813 0.84715 0.85150 0.85554 0.86207 0.87348 0.89073 0.90287 0.90420 0.91135 0.91522 0.92904 0.93613 0.96090 0.97003 0.97923 0.98932 0.99591 1.00465 1.00778 1.01982 1.02207 1.02933 1.04015 1.05694 1.06298 1.06446 1.07432 1.07747 1.07999 1.09107 1.10441 1.11506 1.12586 1.13016 1.14206 1.15195 1.17317 1.17581 1.20288 1.21633 1.23689 1.24898 1.28299 1.31114 1.31744 1.33872 1.34546 1.36844 1.42217 1.43767 1.44223 1.46130 1.48456 1.54457 1.56795 1.58688 1.63597 1.63884 5.06029 5.07313 5.13894 5.87742 5.90780 5.90992 5.91255 5.92271 5.92692 7.38977 8.65476 8.84272 22.24803 22.29356 22.46556 22.46970 22.48062 22.52314 22.55954 22.56427 22.57289 22.58594 22.59531 22.63068 22.63180 22.63901 22.66013 22.69198 22.74061 22.76293 22.79053 31.42778 31.49268 31.54250 31.60292 41.43311 41.44069 41.45043 41.45386 191.63404 217.52725 217.74601 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 Cl Cl S O O O O N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.015501 -0.068478 0.934798 -0.461876 -0.461261 -0.525800 -0.535179 -0.129973 -0.523493 -0.076533 -0.113392 0.468314 -0.440563 -0.440564 -0.574997 0.415717 -0.344811 -0.299868 -0.300971 -0.063897 -0.315139 -0.807827 -0.045006 -0.248669 -0.235582 0.284339 -0.352968 -0.262984 -0.263750 -0.529979 0.219072 0.300388 0.218643 0.302340 0.234303 0.230742 0.218752 0.202606 0.219873 0.201442 0.284269 0.243846 0.243222 0.211991 0.329605 0.313615 0.277713 0.247251 0.292134 0.285065 0.354560 0.354253 0.273689 0.276517 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl Cl S O O O O N N N N C C C C C C C C C C C C C C C C C C C -0.015501 -0.068478 0.934798 -0.107316 -0.107008 -0.525800 -0.535179 -0.129973 -0.193888 -0.076533 -0.113392 0.468314 0.078897 0.080419 -0.340694 0.415717 -0.114069 0.121491 0.120344 -0.063897 -0.030870 -0.108768 -0.045006 0.064946 0.042131 0.284339 0.186416 -0.262984 0.021316 0.020227 0.00000 -4.76157788e+00 -9.35573691e-02 -1.54542441e+00 7.76920287e+02 -3.22080330e+01 2.82902703e+02 2.49138987e+01 3.86410895e+01 2.12748208e+02 -6.0223 -1.6043 -0.0023 -0.0017 -0.0013 1.6794 7.7013 10.2323 17.0951 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.5588 8.7493 17.0146 22.7722 29.3221 36.7589 43.2877 45.0284 63.4778 66.3512 74.4841 89.2020 103.9432 107.4138 110.3740 113.8763 135.0016 138.5435 155.0607 161.0018 180.8707 190.7700 201.2072 207.1788 216.5238 219.7941 229.1268 246.5934 250.7688 257.6539 265.5475 295.0151 312.5954 328.8282 338.3255 360.3390 374.6389 388.4582 395.6357 407.0088 422.0488 425.0638 455.4371 459.3721 474.2948 483.6869 501.1679 518.4981 549.3550 562.5806 575.8408 593.0994 605.6904 630.7701 668.8044 673.4556 704.8462 723.7188 736.6847 754.6283 788.3602 797.4407 805.0094 817.8530 825.1091 846.3793 848.8893 853.0684 867.8504 892.2219 902.0098 904.5737 936.6565 937.5794 985.8632 986.6276 989.1850 989.7369 1010.2899 1016.4498 1022.6337 1030.6521 1035.1254 1045.2194 1052.8033 1060.9833 1076.7437 1088.5066 1107.7464 1128.3989 1147.5805 1157.9483 1178.4063 1189.1443 1200.5503 1210.0597 1218.9086 1225.2280 1225.8109 1250.9967 1267.2139 1270.1917 1285.4910 1286.5823 1294.5217 1310.3850 1313.3663 1348.9503 1359.7290 1360.6383 1365.5089 1374.3937 1394.4188 1395.9599 1398.8740 1400.8764 1404.2419 1433.1188 1450.6226 1454.4767 1455.9152 1459.5323 1472.7361 1473.8835 1476.9823 1494.5382 1495.7020 1522.1020 1535.8287 1561.8168 1570.6141 1623.4900 2946.8940 2947.7648 2979.0325 2991.5148 3006.4854 3007.3901 3026.5679 3030.9577 3056.5959 3067.6747 3077.4365 3090.2547 3091.0774 3095.5369 3151.7938 3155.5505 3155.7612 3155.8903 3164.3441 3172.7381 3173.2670 3391.7512 3581.8362 3582.0346 12.3152 5.5653 11.4792 6.4881 5.8197 3.5374 5.0137 4.9951 4.7800 4.4914 4.9255 5.9098 1.4508 3.4710 3.2918 3.9624 3.4112 5.6221 6.3780 5.4149 6.0214 6.9191 8.9580 3.3093 4.5044 3.3763 5.9210 2.0009 3.6661 1.2036 1.6958 5.7590 4.5457 6.3125 5.5356 6.5329 4.6116 4.6902 3.6027 4.7727 7.1353 3.3208 3.3107 3.4091 4.4208 4.4089 3.0295 4.2446 2.5685 3.4614 4.2246 4.4736 3.0156 6.2096 4.6301 3.9138 5.1875 1.8827 3.6203 3.4872 6.0532 1.5439 4.0970 1.4838 3.9214 1.4729 2.3211 1.5485 3.2210 6.6283 1.3727 2.2753 2.3753 10.8699 1.6216 1.5330 1.3999 3.8525 1.8400 1.4940 4.8704 3.4472 2.6054 1.5652 2.3566 1.7524 3.5445 1.8698 2.2643 1.4453 1.7175 1.2268 1.4211 2.3740 1.1640 1.0940 1.4687 1.6100 1.5901 1.1576 1.6252 2.8061 1.1414 1.2310 1.3917 1.3680 2.5608 1.2922 1.3329 1.4423 3.3747 3.6406 2.5576 1.7774 1.4249 1.4443 2.2912 2.4465 1.5958 1.0860 1.0491 1.0831 1.0794 1.0834 1.1188 1.4050 2.3039 1.8651 6.6064 8.3076 7.2005 6.1615 1.0566 1.0564 1.0629 1.0362 1.1010 1.1024 1.0687 1.0666 1.0991 1.0573 1.0967 1.1011 1.1007 1.1008 1.0869 1.1120 1.0877 1.0899 1.0926 1.0958 1.0967 1.0760 1.0667 1.0667 0.0004 0.0003 0.0020 0.0020 0.0029 0.0028 0.0055 0.0060 0.0113 0.0117 0.0161 0.0277 0.0092 0.0236 0.0236 0.0303 0.0366 0.0636 0.0904 0.0827 0.1161 0.1484 0.2137 0.0837 0.1244 0.0961 0.1831 0.0717 0.1358 0.0471 0.0705 0.2953 0.2617 0.4022 0.3733 0.4998 0.3814 0.4170 0.3323 0.4658 0.7488 0.3535 0.4046 0.4239 0.5859 0.6077 0.4483 0.6723 0.4567 0.6455 0.8253 0.9272 0.6518 1.4556 1.2202 1.0458 1.5184 0.5810 1.1576 1.1700 2.2166 0.5785 1.5643 0.5848 1.5730 0.6216 0.9855 0.6640 1.4293 3.1088 0.6580 1.0969 1.2278 5.6298 0.9286 0.8792 0.8070 2.2235 1.1065 0.9094 3.0009 2.1575 1.6448 1.0075 1.5390 1.1622 2.4212 1.3053 1.6371 1.0842 1.3326 0.9692 1.1627 1.9779 0.9885 0.9438 1.2857 1.4240 1.4078 1.0674 1.5376 2.6674 1.1113 1.2005 1.3740 1.3840 2.6026 1.3854 1.4519 1.5732 3.7075 4.0518 2.9300 2.0407 1.6428 1.6700 2.6619 2.9605 1.9785 1.3536 1.3103 1.3594 1.3793 1.3866 1.4380 1.8490 3.0367 2.5458 9.1813 11.9394 10.4653 9.5683 5.4064 5.4082 5.5578 5.4633 5.8634 5.8745 5.7680 5.7729 6.0499 5.8625 6.1196 6.1955 6.1962 6.2146 6.3614 6.5242 6.3819 6.3954 6.4459 6.4990 6.5066 7.2928 8.0630 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