Gaussian 09 GINC-KIMIK2155 CBGUSER 000163644 EM64L-G09RevD.01 4-Sep-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 336.28319999999974 0 1 AuxInfo=1/0/N:23,15,25,20,18,17,19,12,14,21,9,8,24,13,10,22,16,11,7,6,5,4,3,2,1/CRV:10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,21.2,23.1/rA:49SOO1NN2N2N2C3CC3C3CC3CCC3CCCCC3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4;s4;s1s8;s1s4s5;s10;s9;s2s12;s8;s5s6s13;;s17;s17;s18;s7s13;s2s3s19;s20;s6s7;s24;s9;s9;s12;s12;s14;s14;s15;s15;s15;s17;s17;s18;s18;s19;s19;s20;s20;s21;s23;s23;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25032.inp" -scrdir="/scratch/" chk=000163644.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000163644 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 32 16 16 14 14 14 14 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 31.9720718 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 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 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 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 (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 1 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 9 10 12 12 12 13 13 14 14 15 15 15 17 17 17 17 18 18 18 19 19 19 20 20 20 21 23 23 23 24 25 25 25 10 11 14 22 22 8 9 11 11 16 16 24 21 24 10 15 13 26 27 12 14 28 29 16 21 30 31 32 33 34 18 19 35 36 20 37 38 22 39 40 23 41 42 43 44 45 46 25 47 48 49 1.7668 1.7719 1.4216 1.3703 1.2233 1.403 1.4593 1.3862 1.2923 1.4106 1.3513 1.347 1.3481 1.3455 1.3526 1.496 1.5035 1.0963 1.0962 1.4909 1.5238 1.0968 1.0941 1.3951 1.3848 1.0958 1.0961 1.0921 1.095 1.0951 1.5319 1.5286 1.0969 1.0965 1.5289 1.0967 1.096 1.5128 1.0959 1.0964 1.5204 1.096 1.0962 1.0854 1.0945 1.0946 1.0942 1.4915 1.0939 1.0946 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 10 14 8 8 9 11 16 21 4 4 10 4 4 4 13 13 26 1 1 8 1 1 4 10 10 10 14 14 28 9 9 16 2 2 2 12 12 30 8 8 8 32 32 33 5 5 6 18 18 18 19 19 35 17 17 17 20 20 37 17 17 17 22 22 39 18 18 18 23 23 41 7 7 13 2 2 3 20 20 20 44 44 45 6 6 7 24 24 24 47 47 48 1 2 4 4 4 5 6 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 11 22 9 11 11 16 24 24 10 15 15 13 26 27 26 27 27 8 12 12 4 5 5 14 28 29 28 29 29 16 21 21 12 30 31 30 31 31 32 33 34 33 34 34 6 13 13 19 35 36 35 36 36 20 37 38 37 38 38 22 39 40 39 40 40 23 41 42 41 42 42 13 43 43 3 19 19 44 45 46 45 46 46 7 25 25 47 48 49 48 49 49 90.9107 115.8698 125.5943 114.4598 119.9458 115.0747 115.627 114.9388 113.7618 119.7468 126.4913 111.0813 109.5271 109.5505 108.8299 108.8504 108.966 111.4059 118.8861 129.708 109.4617 121.0316 129.5067 112.4391 109.4004 110.8133 109.315 108.2949 106.3856 122.2977 121.8604 115.8419 109.6487 112.5123 107.6151 110.8372 108.839 107.2468 113.2334 110.3608 110.279 107.1793 107.138 108.4679 115.237 122.0936 122.6694 112.4703 109.3455 109.4698 109.6822 108.8035 106.9127 111.2187 109.6179 110.0884 109.7343 108.9351 107.156 113.2009 110.597 109.8937 108.2348 107.9004 106.7719 111.5014 109.9506 109.7795 109.3158 108.9596 107.231 123.8313 114.9319 121.2368 125.4911 109.3117 125.1818 110.2861 110.9166 111.0833 108.1296 108.115 108.2042 127.0917 116.43 116.4783 109.7164 110.9516 110.6737 108.6596 108.7433 108.0332 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 10 10 22 22 22 14 14 9 9 11 11 8 8 8 11 11 11 8 8 9 9 16 16 11 11 24 24 16 16 24 24 21 21 4 4 15 15 4 4 4 10 10 10 4 4 26 26 27 27 1 1 1 8 8 8 10 10 10 28 28 28 29 29 29 9 9 21 21 9 9 16 16 19 19 19 35 35 35 36 36 36 18 18 18 35 35 35 36 36 36 17 17 17 37 37 37 38 38 38 17 17 39 39 40 40 18 18 18 41 41 41 42 42 42 6 6 6 7 7 7 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 24 24 24 24 24 24 10 10 11 11 14 14 14 22 22 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 16 16 16 16 24 24 21 21 24 24 10 10 10 10 15 15 15 15 15 15 13 13 13 13 13 13 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 21 21 21 21 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 25 25 25 25 25 25 8 12 4 5 12 30 31 3 19 10 15 10 15 13 26 27 13 26 27 1 5 1 5 1 4 6 13 5 13 7 25 13 43 6 25 1 12 1 12 32 33 34 32 33 34 16 21 16 21 16 21 14 28 29 14 28 29 2 30 31 2 30 31 2 30 31 5 6 5 6 7 43 7 43 20 37 38 20 37 38 20 37 38 22 39 40 22 39 40 22 39 40 23 41 42 23 41 42 23 41 42 2 3 2 3 2 3 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 -0.0067 179.9875 -0.0008 179.9994 150.0052 26.1674 -91.7586 -0.0048 178.6236 -179.9605 0.0681 -0.0136 -179.985 -179.9576 -59.71 59.7541 0.0982 120.3458 -120.1901 0.0079 -179.9922 179.9581 -0.042 179.9771 -0.0227 -179.9499 0.017 179.9699 0.0033 -0.0211 -179.9746 0.0225 -179.9999 0.0087 179.9623 0.0125 -179.9808 179.9816 -0.0118 -179.8988 -59.7552 60.0688 0.1338 120.2774 -119.8986 -0.1046 179.8872 -120.7646 59.2272 120.5978 -59.4105 -58.4476 63.2093 -179.801 121.5453 -116.7978 0.1919 -61.5019 63.3109 -178.9755 176.7926 -58.3946 59.319 61.2793 -173.9078 -56.1942 0.0514 -179.9842 -179.9409 0.0235 179.9702 -0.006 -0.0375 179.9862 -178.6308 59.8407 -57.7913 -56.5241 -178.0526 64.3153 60.2928 -61.2357 -178.8678 60.3808 -177.9664 -60.332 -61.535 60.1178 177.7522 -178.162 -56.5092 61.1252 178.1681 -60.4184 57.32 -60.3713 61.0421 178.7805 56.6533 178.0668 -64.1949 63.7983 -117.568 -59.1712 119.4625 -174.3655 4.2682 -178.4433 61.7933 -58.5904 59.7751 -59.9883 179.6281 -57.1171 -176.8805 62.7359 85.3658 -154.558 -34.6384 -94.5928 25.4834 145.403 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 275 294 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 49 49 49 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= 20503 NPrTT= 102974 LenC2= 17651 LenP2D= 53898. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 8.66D-04 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 275 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00076 0.00097 0.00245 0.00320 0.00397 0.00471 0.00568 0.00637 0.00851 0.00877 0.01291 0.01403 0.01506 0.01602 0.01780 0.01921 0.02054 0.02117 0.02241 0.02269 0.02336 0.02377 0.02404 0.02637 0.03202 0.03485 0.03530 0.03731 0.04187 0.04508 0.04822 0.04850 0.04869 0.04891 0.05006 0.05375 0.05499 0.05559 0.05599 0.05672 0.06953 0.07129 0.07323 0.07427 0.07520 0.08293 0.08400 0.08533 0.08645 0.09564 0.09580 0.09657 0.10652 0.11238 0.12298 0.12366 0.12395 0.13279 0.13543 0.14237 0.15944 0.15982 0.15999 0.16014 0.16037 0.16048 0.16051 0.16108 0.16136 0.16239 0.21522 0.21737 0.22123 0.22213 0.22511 0.23445 0.23873 0.24246 0.24588 0.24819 0.24881 0.24957 0.24981 0.25000 0.25099 0.25424 0.25716 0.26190 0.26400 0.28214 0.28278 0.29366 0.29661 0.29951 0.30329 0.30646 0.31503 0.31795 0.32882 0.33304 0.33571 0.34044 0.34056 0.34064 0.34068 0.34094 0.34097 0.34116 0.34133 0.34154 0.34165 0.34184 0.34231 0.34239 0.34256 0.34279 0.34292 0.34313 0.34324 0.34364 0.34377 0.34440 0.34575 0.34966 0.35446 0.35869 0.38439 0.40800 0.42664 0.44067 0.45084 0.46526 0.49594 0.51988 0.52911 0.54020 0.55706 0.58384 0.67756 0.91538 0.93674 RFO step: Lambda=-8.49886314D-08. 1 2 3 0.00126638 0.00000216 0.00000000 0.00000204 0.00000039 0.00000039 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 3.46932 3.43638 2.81073 2.65629 2.36412 2.68539 2.81017 2.64378 2.48987 2.65423 2.58563 2.58662 2.58983 2.59907 2.59649 2.84469 2.87618 2.08926 2.10124 2.84113 2.90908 2.09466 2.08775 2.71453 2.65137 2.08709 2.08880 2.07854 2.08963 2.09154 2.91948 2.92971 2.09133 2.09471 2.92123 2.09666 2.09607 2.87233 2.09410 2.08571 2.91718 2.09668 2.09966 2.07544 2.08906 2.09016 2.09016 2.84957 2.08847 2.07865 2.08638 1.57293 2.02603 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2.92964 2.09133 2.09472 2.92125 2.09666 2.09607 2.87224 2.09412 2.08572 2.91712 2.09669 2.09964 2.07543 2.08905 2.09016 2.09015 2.84956 2.08841 2.07864 2.08643 1.57291 2.02610 2.16027 2.03233 2.07865 2.02698 2.05394 2.02212 1.97685 2.08232 2.22370 1.92331 1.90431 1.90104 1.92956 1.93112 1.87351 1.94058 2.07510 2.26637 1.90209 2.13974 2.24112 1.98742 1.92533 1.91327 1.87453 1.89964 1.85890 2.11048 2.13255 2.03965 1.86846 1.90339 1.89468 1.96132 1.93999 1.89464 1.92717 1.95401 1.94113 1.88506 1.87066 1.88272 2.05193 2.12302 2.10784 1.98431 1.91153 1.91071 1.89905 1.88724 1.86728 1.96806 1.91369 1.91437 1.90717 1.90138 1.85575 1.99359 1.90873 1.93714 1.87996 1.86331 1.87666 1.97396 1.90737 1.89895 1.91526 1.91077 1.85358 2.15011 2.02058 2.11248 2.13556 1.94230 2.20520 1.94770 1.93524 1.94105 1.88090 1.87963 1.87632 2.19145 2.03976 2.05192 1.92336 1.92307 1.92405 1.90987 1.86265 1.91996 0.00008 3.09558 0.00260 -3.11782 2.84092 0.71477 -1.34654 0.04507 -3.11219 -2.96919 0.19774 0.00513 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0.000093 0.000014 0.007708 0.001266 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.439191e-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 1 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 9 10 12 12 12 13 13 14 14 15 15 15 17 17 17 17 18 18 18 19 19 19 20 20 20 21 23 23 23 24 25 25 25 10 11 14 22 22 8 9 11 11 16 16 24 21 24 10 15 13 26 27 12 14 28 29 16 21 30 31 32 33 34 18 19 35 36 20 37 38 22 39 40 23 41 42 43 44 45 46 25 47 48 49 1.8359 1.8185 1.4874 1.4056 1.251 1.421 1.4871 1.399 1.3176 1.4046 1.3683 1.3688 1.3705 1.3754 1.374 1.5053 1.522 1.1056 1.1119 1.5035 1.5394 1.1084 1.1048 1.4365 1.403 1.1044 1.1053 1.0999 1.1058 1.1068 1.5449 1.5503 1.1067 1.1085 1.5458 1.1095 1.1092 1.52 1.1081 1.1037 1.5437 1.1095 1.1111 1.0983 1.1055 1.1061 1.1061 1.5079 1.1052 1.1 1.1041 -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|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 10 14 8 8 9 11 16 21 4 4 10 4 4 4 13 13 26 1 1 8 1 1 4 10 10 10 14 14 28 9 9 16 2 2 2 12 12 30 8 8 8 32 32 33 5 5 6 18 18 18 19 19 35 17 17 17 20 20 37 17 17 17 22 22 39 18 18 18 23 23 41 7 7 13 2 2 3 20 20 20 44 44 45 6 6 7 24 24 24 47 47 48 1 2 4 4 4 5 6 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 11 22 9 11 11 16 24 24 10 15 15 13 26 27 26 27 27 8 12 12 4 5 5 14 28 29 28 29 29 16 21 21 12 30 31 30 31 31 32 33 34 33 34 34 6 13 13 19 35 36 35 36 36 20 37 38 37 38 38 22 39 40 39 40 40 23 41 42 41 42 42 13 43 43 3 19 19 44 45 46 45 46 46 7 25 25 47 48 49 48 49 49 90.1222 116.0832 123.7729 116.4442 119.1083 116.1403 117.6832 115.8608 113.2644 119.3066 127.4102 110.2053 109.1069 108.9195 110.5488 110.6429 107.3489 111.188 118.8974 129.85 108.9804 122.5972 128.4097 113.8706 110.3154 109.6232 107.4019 108.8398 106.5065 120.9315 122.178 116.862 107.0525 109.0547 108.5488 112.3804 111.1554 108.559 110.419 111.9569 111.2194 108.0068 107.1797 107.8713 117.5657 121.6414 120.7708 113.6922 109.5237 109.4735 108.8062 108.1347 106.9872 112.7593 109.647 109.6865 109.2749 108.9398 106.3258 114.2173 109.3591 110.9931 107.7178 106.7602 107.5283 113.1005 109.2859 108.7983 109.7359 109.4792 106.2041 123.1926 115.772 121.0349 122.3601 111.2859 126.3472 111.592 110.8844 111.2148 107.7658 107.6966 107.5042 125.5594 116.8717 117.5663 110.1962 110.1838 110.245 109.4109 106.723 110.0194 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 10 10 22 22 22 14 14 9 9 11 11 8 8 8 11 11 11 8 8 9 9 16 16 11 11 24 24 16 16 24 24 21 21 4 4 15 15 4 4 4 10 10 10 4 4 26 26 27 27 1 1 1 8 8 8 10 10 10 28 28 28 29 29 29 9 9 21 21 9 9 16 16 19 19 19 35 35 35 36 36 36 18 18 18 35 35 35 36 36 36 17 17 17 37 37 37 38 38 38 17 17 39 39 40 40 18 18 18 41 41 41 42 42 42 6 6 6 7 7 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 24 24 24 24 24 10 10 11 11 14 14 14 22 22 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 16 16 16 16 24 24 21 21 24 24 10 10 10 10 15 15 15 15 15 15 13 13 13 13 13 13 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 21 21 21 21 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 25 25 25 25 25 8 12 4 5 12 30 31 3 19 10 15 10 15 13 26 27 13 26 27 1 5 1 5 1 4 6 13 5 13 7 25 13 43 6 25 1 12 1 12 32 33 34 32 33 34 16 21 16 21 16 21 14 28 29 14 28 29 2 30 31 2 30 31 2 30 31 5 6 5 6 7 43 7 43 20 37 38 20 37 38 20 37 38 22 39 40 22 39 40 22 39 40 23 41 42 23 41 42 23 41 42 2 3 2 3 2 3 44 45 46 44 45 46 44 45 46 47 48 49 47 48 -0.009 177.3545 0.1645 -178.6371 162.6955 40.8727 -77.2316 2.5897 -178.3049 -170.1788 11.2807 0.2992 -178.2413 -169.2603 -47.705 69.1885 20.5001 142.0554 -101.0511 -0.2929 178.4186 170.6518 -10.6367 174.5 -4.0538 -172.2823 6.0202 177.3575 -0.9606 -1.5109 179.0923 -0.0205 179.7242 2.007 -178.6001 -0.1511 -177.1442 178.2465 1.2534 -177.8677 -57.4875 63.2746 3.8205 124.2007 -115.0372 -18.8064 163.2011 -139.5006 42.5068 101.7146 -76.2779 -70.5546 50.2806 167.2586 106.2429 -132.922 -15.9439 -65.1791 54.5305 176.4299 172.3706 -67.9199 53.9795 57.4383 177.1479 -60.9527 6.3397 -175.4116 -175.5649 2.6838 175.8793 -3.8524 -2.1905 178.0778 179.9919 57.9947 -58.4118 -58.0629 179.94 63.5335 58.9486 -63.0485 -179.455 61.2192 -178.002 -59.529 -61.123 59.6559 178.1289 -176.9912 -56.2124 62.2606 178.6542 -58.7843 56.7734 -59.1391 63.4224 178.9801 56.6359 179.1974 -65.2449 49.3799 -131.5582 -72.3066 106.7552 172.453 -8.4851 -179.9215 59.9305 -59.6361 57.7679 -62.3801 178.0533 -58.4235 -178.5715 61.8619 63.4597 -175.7093 -54.0859 -115.9867 4.8443 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 336.28319999999974 AuxInfo=1/0/N:23,15,25,20,18,17,19,12,14,21,9,8,24,13,10,22,16,11,7,6,5,4,3,2,1/CRV:10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,21.2,23.1/rA:49SOO1NN2N2N2C3CC3C3CC3CCC3CCCCC3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4;s4;s1s8;s1s4s5;s10;s9;s2s12;s8;s5s6s13;;s17;s17;s18;s7s13;s2s3s19;s20;s6s7;s24;s9;s9;s12;s12;s14;s14;s15;s15;s15;s17;s17;s18;s18;s19;s19;s20;s20;s21;s23;s23;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.770304 0.000000 4.407709 2.306651 0.000000 2.588050 4.621115 5.970171 0.000000 2.677807 5.861839 6.374771 2.422996 0.000000 5.010234 7.984065 8.411058 4.128776 2.332709 0.000000 6.638528 9.094336 9.914310 4.852023 4.155793 2.410617 0.000000 2.587589 3.666043 5.392765 1.402958 3.598817 5.508407 6.203441 0.000000 3.991492 5.805778 7.198897 1.459260 2.948915 3.791195 3.784646 2.545769 0.000000 1.766798 2.922377 4.456524 2.308069 3.787033 5.996537 7.108228 1.352628 3.701840 0.000000 1.771919 4.776701 5.622361 1.386209 1.292307 3.485601 4.885967 2.345287 2.463847 2.522060 0.000000 2.808789 2.408264 4.110787 3.761528 5.203721 7.459589 8.591278 2.574712 5.092420 1.490901 3.974246 0.000000 4.465234 6.815287 7.853812 2.443005 2.455090 2.409927 2.411163 3.795241 1.503499 4.720196 2.699575 6.194658 0.000000 3.264668 1.421647 2.715629 4.663054 5.761901 8.038190 9.340841 3.636479 6.016324 2.505776 4.648433 1.523760 7.001235 0.000000 4.055173 4.143071 6.213532 2.507787 4.911848 6.550205 6.770627 1.495988 2.996674 2.544476 3.735095 3.195280 4.476883 4.304634 0.000000 3.959521 6.816812 7.489387 2.779805 1.410641 1.351337 2.746811 4.166361 2.539364 4.733955 2.281474 6.215895 1.395113 6.875921 5.203911 0.000000 5.046950 2.938958 3.496498 4.941082 5.933192 7.454231 8.189377 4.595089 5.583241 4.575257 5.193319 4.886150 6.325341 4.266995 4.920418 6.462902 0.000000 4.516733 3.616531 3.620058 4.562244 4.947108 6.308801 7.271958 4.618837 5.183750 4.577603 4.482689 5.219400 5.588863 4.669557 5.311660 5.480019 1.531937 0.000000 5.305183 2.353190 2.432639 5.805571 6.739693 8.503090 9.478789 5.216426 6.692344 4.826426 5.918256 4.706043 7.495275 3.678424 5.588678 7.498821 1.528589 2.544294 0.000000 4.896182 4.731513 5.080486 4.205254 4.537528 5.429778 6.036157 4.617676 4.404996 4.970929 4.276940 5.918648 4.616282 5.713092 5.212794 4.679647 2.525780 1.528851 3.895879 0.000000 5.847399 8.062070 9.110497 3.748886 3.676000 2.730333 1.348093 5.030141 2.525106 6.052848 4.078488 7.509135 1.384790 8.330680 5.472389 2.355462 7.279839 6.541476 8.565723 5.354069 0.000000 4.284535 1.370299 1.223308 5.357748 6.170499 8.185474 9.435188 4.665414 6.498509 3.925261 5.281672 3.613162 7.307360 2.366179 5.285270 7.151981 2.539150 3.055541 1.512830 4.452594 8.524302 0.000000 4.990369 5.739942 5.741452 4.477745 3.989162 4.451653 5.321138 5.241040 4.589804 5.538106 4.174529 6.656267 4.306813 6.500739 6.087148 4.026827 3.879624 2.520524 5.064032 1.520422 4.947841 5.381024 0.000000 6.208054 8.981414 9.530455 4.914585 3.554002 1.347038 1.345513 6.316976 4.190779 7.000683 4.564618 8.487893 2.687314 9.132963 7.148809 2.283687 8.196508 7.101213 9.379484 6.004196 2.270991 9.210415 5.039451 0.000000 7.421960 10.289568 10.640424 6.361956 4.745691 2.414005 2.413362 7.764320 5.682231 8.370692 5.880534 9.846501 4.178769 10.426772 8.635749 3.641244 9.406585 8.203550 10.575340 7.103133 3.631956 10.416010 5.951392 1.491455 0.000000 4.572410 5.688816 7.144383 2.097794 3.695697 4.402780 4.094281 2.856857 1.096287 4.079848 3.178519 5.363134 2.127521 6.146650 2.963701 3.239371 5.029893 4.766002 6.273755 3.849220 2.812560 6.321987 4.272482 4.659109 6.121725 0.000000 4.571780 6.397908 7.975220 2.098049 3.694573 4.402204 4.095201 2.857474 1.096236 4.079984 3.177821 5.363496 2.127744 6.485937 2.965501 3.238621 6.439932 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1.543704 4.287835 5.534529 0.000000 6.339333 9.009772 9.964797 4.982930 3.616514 1.368780 1.375370 6.394467 4.259403 7.118070 4.647833 8.611919 2.739236 9.205686 7.174275 2.342190 8.267964 7.072375 9.493256 5.931901 2.326844 9.434485 4.820844 0.000000 7.567637 10.352094 11.130491 6.445155 4.822226 2.452193 2.466786 7.858883 5.766240 8.506844 5.977309 9.989960 4.246916 10.523158 8.676494 3.708258 9.532359 8.247163 10.734711 7.116786 3.706473 10.684727 5.848852 1.507927 0.000000 4.728217 5.620978 7.385229 2.123691 3.868547 4.556912 4.124910 2.791022 1.105591 4.102392 3.316338 5.366728 2.172587 6.142841 2.728261 3.397676 5.003109 4.629514 6.306872 3.658553 2.780369 6.417231 4.020433 4.787552 6.276318 0.000000 4.504082 6.380622 8.244854 2.126043 3.547958 4.367238 4.246023 2.928413 1.111928 4.086239 3.079791 5.407163 2.178568 6.516564 3.163465 3.186958 6.442733 6.050866 7.569147 5.248570 2.998120 7.382473 5.376988 4.731030 6.198601 1.786579 0.000000 3.038404 3.383041 4.843523 4.424855 5.645809 7.984695 9.251203 3.369368 5.784201 2.155515 4.456677 1.108449 6.845986 2.149214 4.113112 6.754366 5.986851 6.150909 5.789606 6.842970 8.194520 4.566464 7.423283 9.093669 10.428352 6.157691 5.925304 0.000000 3.815218 2.637183 4.717958 4.145359 6.012147 8.180166 9.008139 2.770243 5.296860 2.143968 4.702073 1.104788 6.587883 2.165359 2.873472 6.852211 4.972381 5.483365 4.910912 6.105531 7.807534 4.027554 6.995991 9.106822 10.540081 5.369980 5.444383 1.773441 0.000000 3.112588 2.122421 2.487133 4.771671 5.593422 7.799238 9.187009 3.970088 6.207603 2.810716 4.569068 2.210048 6.981769 1.104441 4.845622 6.717605 4.572099 4.552801 4.046226 5.654783 8.272865 2.602211 6.185361 8.921222 10.151298 6.419843 6.773466 2.569112 3.104243 0.000000 4.440868 2.116618 2.931913 5.709265 7.004735 9.244414 10.412564 4.557563 7.061247 3.502553 5.831654 2.195407 8.094299 1.105348 4.976979 8.054221 4.992662 5.489757 4.209391 6.631504 9.357887 2.853810 7.457740 10.303100 11.618979 7.135695 7.468851 2.459918 2.525223 1.794071 0.000000 4.510063 3.386030 5.706080 3.439693 5.805913 7.580330 7.838394 2.152024 4.076308 2.725409 4.549320 2.840974 5.534975 3.749335 1.099914 6.222149 4.403466 5.000716 4.933562 5.160658 6.523476 4.664058 6.211852 8.235837 9.733255 3.818410 4.174949 3.694181 2.144897 4.597172 4.344292 0.000000 4.747384 4.866124 7.094086 2.838348 5.223057 6.645895 6.580646 2.175692 2.871596 3.329142 4.157844 4.056211 4.391204 5.171179 1.105783 5.321020 5.301914 5.568425 6.197475 5.225931 5.228173 6.058691 6.040950 7.125576 8.630946 2.637746 2.667282 4.755056 3.601427 5.824923 5.912229 1.784526 0.000000 4.699534 3.804727 5.891112 2.866708 5.222587 6.596532 6.519544 2.167287 3.085103 3.274141 4.154999 3.949444 4.422098 4.566623 1.106795 5.312778 3.573281 3.954238 4.615086 3.703214 5.209724 4.754973 4.794849 7.059726 8.544672 2.457921 3.493328 4.931055 3.612376 5.178987 5.380105 1.775939 1.788552 0.000000 5.218273 2.594377 4.037480 4.313887 6.121672 7.527563 7.710669 3.629395 4.906332 4.038679 5.131224 4.272025 5.839531 3.959481 3.284919 6.397122 1.106686 2.180441 2.175889 2.803762 6.607553 2.832010 4.237627 8.071893 9.428360 4.301568 5.659899 5.377091 4.169663 4.429714 4.676592 3.341268 4.261284 2.545716 0.000000 6.645293 3.907684 4.528179 5.739877 7.239406 8.302813 8.287528 5.294083 6.139613 5.704196 6.448386 5.933406 6.809309 5.354965 4.957747 7.356186 1.108475 2.181124 2.168419 2.810680 7.339634 3.506036 4.256093 8.691558 9.917962 5.413885 6.999685 7.020442 5.882112 5.662276 5.972857 5.064714 5.842870 4.059556 1.780525 0.000000 5.727890 4.189272 3.976028 5.403546 6.047435 6.996824 7.498924 5.377343 6.003926 5.511440 5.568880 6.004951 6.214540 5.267596 5.732421 6.291571 2.184130 1.109503 2.826867 2.180131 6.842480 3.474928 2.815409 7.537136 8.577002 5.619198 7.050118 6.955240 6.405267 5.060542 6.066644 6.071401 6.677450 5.054414 3.097369 2.535108 0.000000 3.989303 3.003438 3.402839 3.862854 4.656985 6.061517 6.861795 3.757336 4.743403 3.767355 3.976204 4.374959 5.140636 3.842106 4.374737 5.143363 2.184407 1.109191 2.830606 2.175547 6.057211 2.791473 2.790359 6.818288 8.009967 4.565353 5.730158 5.295296 4.884617 3.629377 4.796529 4.736810 5.356428 3.950639 2.538622 3.098557 1.775717 0.000000 6.654548 2.755787 3.081554 6.507631 8.116461 9.691173 10.090225 5.612981 7.317797 5.523037 7.096604 5.108661 8.230929 4.141017 5.327668 8.607550 2.184156 3.534771 1.108150 4.754738 9.050927 2.136236 6.082008 10.337791 11.624994 6.786603 8.037179 6.072434 4.983029 4.614723 4.341600 4.946479 6.345092 4.811866 2.501390 2.469325 3.823928 3.843601 0.000000 6.579566 3.330506 2.584688 6.684897 7.811049 9.224888 9.801975 6.084023 7.534087 5.903987 6.996210 5.721867 8.154514 4.565118 6.158801 8.313914 2.201761 2.858641 1.103709 4.295356 8.946263 2.120381 5.339196 9.891534 11.039877 7.094163 8.417198 6.640489 5.918780 4.616724 4.925001 6.017454 7.221844 5.598818 3.101401 2.531524 2.646099 3.191306 1.784066 0.000000 6.388328 5.328561 6.030182 4.953704 5.947128 6.357907 6.033165 5.180028 4.909512 5.912627 5.556293 6.728254 5.080444 6.503718 5.123841 5.659230 2.807102 2.180281 4.255478 1.109515 5.294994 5.153092 2.184215 6.495123 7.611002 4.193946 5.911702 7.767152 6.871256 6.572263 7.404529 5.737710 5.772527 4.173503 3.135645 2.587655 2.530601 3.091611 4.901260 4.480959 0.000000 4.897549 4.438337 5.657432 3.210101 4.548722 5.341715 5.247661 3.461989 3.258576 4.327410 3.973216 5.312224 3.712212 5.401001 3.521274 4.373705 2.784153 2.175109 4.237180 1.111091 4.254833 4.703035 2.182076 5.675948 6.998101 2.621423 4.257327 6.314341 5.463551 5.539006 6.389868 4.277792 4.158498 2.710166 2.555315 3.117040 3.091846 2.531421 4.890793 4.806818 1.775832 0.000000 6.606719 8.114239 9.618884 4.198566 4.647691 3.869496 2.096017 5.285120 2.802389 6.488820 4.844401 7.876379 2.182572 8.626912 5.356092 3.434228 7.046572 6.354950 8.485165 4.980891 1.098276 8.733840 4.681681 3.309126 4.560923 2.656759 3.088745 8.574259 7.974614 8.738651 9.667761 6.443077 5.041206 5.034287 6.572084 7.245044 7.103325 6.422478 9.054750 9.096151 5.243841 4.293827 0.000000 5.873872 6.520313 7.190574 4.401345 4.414581 4.108943 3.877504 5.281627 4.100287 6.034307 4.584016 7.243737 3.507047 7.289385 5.716702 3.785633 4.772955 3.541173 6.105411 2.204792 3.532326 6.528942 1.105483 4.124361 5.122348 3.812516 5.154759 8.103983 7.626128 7.106774 8.344302 6.615121 6.154182 5.065302 4.924255 4.943041 3.829428 3.808889 6.947026 6.323611 2.531528 2.532463 3.868386 0.000000 5.993311 6.129476 6.223796 5.214152 5.079341 5.154953 5.481899 5.849903 5.363233 6.272565 5.163525 7.265308 4.929267 6.941924 6.409693 4.868969 4.287440 2.844595 5.337113 2.196303 5.211981 5.775632 1.106065 5.434272 6.254448 5.122973 6.471097 8.125764 7.766865 6.599191 7.927963 7.124438 7.086491 5.753346 4.810026 4.488116 2.630878 3.148876 6.300814 5.276678 2.550748 3.107836 5.626710 1.786519 0.000000 4.366195 5.376296 5.869778 3.591337 3.326434 3.822482 4.593436 4.396494 3.899319 4.804257 3.394957 5.976486 3.491509 5.922897 5.213553 3.277198 4.277504 2.847378 5.328798 2.200481 4.140623 5.383359 1.106063 4.413307 5.484142 3.932238 4.995439 6.748747 6.552660 5.573247 6.991685 6.007953 5.840970 4.795021 4.455926 4.818091 3.183889 2.606992 6.298196 5.564056 3.111626 2.549198 4.744145 1.785730 1.784007 0.000000 7.675800 10.336084 10.889407 6.776991 5.024281 2.779514 3.170337 8.159565 6.259398 8.711851 6.202930 10.156910 4.753134 10.536707 9.042445 4.065109 9.418361 8.039744 10.562400 6.986224 4.332239 10.529056 5.587009 2.155443 1.105172 6.721121 6.836334 10.616888 10.774331 10.078797 11.629222 10.071454 9.122743 8.850048 9.441340 9.793095 8.232543 7.814017 11.506692 10.761528 7.469176 7.039141 5.207060 4.937702 5.807585 5.236638 0.000000 8.463256 11.057257 11.910562 7.097807 5.721529 3.369197 2.532621 8.499487 6.235147 9.264597 6.796309 10.757576 4.742955 11.318323 9.173545 4.490531 10.046033 8.812648 11.330707 7.562815 3.896789 11.393874 6.352307 2.151369 1.099975 6.624006 6.607597 11.244181 11.233529 11.008771 12.419687 10.255818 9.050335 8.973116 9.926970 10.332834 9.144427 8.687553 12.181381 11.639961 7.924528 7.423902 4.541798 5.490882 6.752734 6.149554 1.799827 0.000000 7.697089 10.823510 11.608174 6.799778 4.966038 2.715397 3.231693 8.216917 6.206381 8.771184 6.196066 10.246555 4.730718 10.851654 9.126731 4.012572 10.257579 8.974972 11.395958 7.933021 4.363828 11.219140 6.679752 2.155225 1.104066 6.858310 6.515396 10.575864 10.837900 10.443422 11.929114 10.162576 9.040072 9.116757 10.110724 10.722536 9.333603 8.628002 12.295012 11.729890 8.512167 7.763743 5.261767 6.041806 7.105868 6.181362 1.772729 1.805660 0.000000 0.3500399 0.1215858 0.1078178 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= 286 287 288 288 288 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 20503 NPrTT= 102974 LenC2= 17588 LenP2D= 53703. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 1.08D-03 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 289 289 289 289 289 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1465.77642324565 -1465.72600616503 0.050417080622 -1466.13118556084 -0.405179395809 -1466.06869641535 0.062489145487 -1466.30400700722 -0.235310591867 -1466.32567064144 -0.021663634224 -1466.32803401855 -0.002363377108 -1466.32863045303 -0.000596434478 -1466.32866989171 -0.000039438679 -1466.32867351100 -0.000003619291 -1466.32885471039 -0.000181199398 -1466.32885524243 -0.000000532034 -1466.32885533925 -0.000000096826 -1466.32885578781 -0.000000448556 -1466.32885583389 -0.000000046076 -1466.32885583648 -0.000000002596 -1466.32885583671 -0.000000000231 -1466.32885583677 -0.000000000056 -1466.32885583682 -0.000000000051 -1466.32885584 19 1.461896844435e+03 -8.320231774302e+03 2.948813250198e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1117933038. IVT= 305064 IEndB= 305064 NGot= 2818572288 MDV= 1715106319 LenX= 1715106319 LenY= 1715012242 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.56474209e+00 -1.40392665e+00 -2.62708449e+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 16 8 8 7 7 7 7 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 0.005873535 0.004778570 0.032302815 -0.006948620 -0.000197731 -0.016214194 0.006760685 -0.000222000 0.040424922 0.001522306 0.000755951 0.004624784 -0.024428724 0.010769557 0.005927844 -0.000027200 0.001644114 0.006213203 -0.009020981 0.000138495 -0.015297703 0.003976589 -0.006358035 -0.021010002 -0.002634474 -0.000442567 -0.005422523 0.014423585 -0.008114900 -0.005027276 0.008642764 -0.004076335 -0.001652510 -0.002992379 0.000772387 -0.004497190 0.002314493 -0.003255126 -0.010339418 0.006779943 -0.031193155 0.017130183 -0.003948235 0.001397647 -0.000952808 0.020801110 0.000759917 0.034057460 -0.001692087 -0.000777529 0.001447091 0.000587793 -0.001959383 -0.009570255 0.006330815 0.003727597 0.001254311 0.000911833 0.002274293 0.005424946 -0.001256352 -0.003198984 -0.018968026 0.001170915 0.026931565 -0.035471635 -0.005888539 0.000976578 -0.000740259 -0.021231064 0.009054560 0.019142400 -0.008505953 -0.002583209 0.003963672 0.003452757 0.001813828 -0.008236656 0.000320850 -0.006415678 -0.006407302 0.003737807 -0.004868955 0.005862048 -0.000576837 -0.002159489 -0.006650384 -0.001613200 0.006367394 0.004325494 0.006970348 -0.003415391 0.002380154 0.004849034 -0.000884929 0.002961497 -0.004606937 -0.004601637 -0.004661154 -0.001089158 0.004221842 -0.006628639 -0.001194411 -0.006017099 -0.002991339 0.000796849 0.004968813 -0.005406655 0.001524734 0.006147181 0.004231374 -0.000298928 -0.004338970 0.006391036 0.003853586 -0.003048745 -0.005776261 0.000913881 0.003578737 0.003991762 0.001453321 0.004341537 -0.007176426 -0.000404262 -0.007781178 -0.005195464 0.001001119 -0.002484331 -0.009333998 -0.008104363 0.001475044 -0.000870926 0.000587432 0.006082859 0.003818387 -0.001632885 -0.004237339 0.005965793 -0.000828260 0.007816516 0.001824435 -0.002847851 0.000913498 -0.004897470 0.002213617 0.000924214 0.005730864 0.040424922 0.009494810 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1466.35033146504 -1466.35051026992 -0.000178804875 -1466.35050969822 0.000000571696 -1466.35042907711 0.000080621111 -1466.35042973451 -0.000000657401 -1466.35043014028 -0.000000405772 -1466.35043061941 -0.000000479122 -1466.35043070720 -0.000000087797 -1466.35043071050 -0.000000003296 -1466.35043071139 -0.000000000891 -1466.35043071149 -0.000000000100 -1466.35043071146 0.000000000030 -1466.35043071 12 1.460181394259e+03 -8.252339709838e+03 2.915932400180e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1117933038. IVT= 305064 IEndB= 305064 NGot= 2818572288 MDV= 1715106319 LenX= 1715106319 LenY= 1715012242 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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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0.145828 0.150860 0.153393 0.156203 0.160432 0.162945 0.167241 0.170907 0.173599 0.176255 0.176807 0.184966 0.185315 0.191039 0.196017 0.196915 0.202238 0.204135 0.206395 0.216424 0.217933 0.223884 0.231810 0.235460 0.239385 0.244811 0.249574 0.258850 0.264150 0.266353 0.271332 0.275156 0.278066 0.281587 0.287409 0.291682 0.297230 0.305781 0.311732 0.320426 0.325116 0.329697 0.335267 0.337880 0.343732 0.346110 0.352944 0.359650 0.361526 0.368752 0.374870 0.381911 0.382855 0.387991 0.394360 0.398377 0.400274 0.406858 0.415045 0.417547 0.427757 0.434725 0.441875 0.449904 0.452307 0.459090 0.460230 0.478773 0.482922 0.492135 0.497998 0.500877 0.505783 0.511088 0.526471 0.531579 0.535139 0.547713 0.565394 0.566920 0.577587 0.581351 0.600331 0.608859 0.614364 0.618336 0.632376 0.645341 0.660754 0.683963 0.687429 0.701138 0.705660 0.715229 0.727678 0.738402 0.748002 0.760489 0.784631 0.810745 0.821401 0.825637 0.827292 0.845813 0.862384 0.865274 0.889728 0.896003 0.901859 0.910556 0.913461 0.921544 0.938375 0.946753 0.969088 0.972027 0.988306 1.006167 1.013776 1.026655 1.030472 1.042578 1.051705 1.066910 1.073570 1.074658 1.086404 1.093376 1.103995 1.113600 1.118287 1.125479 1.134496 1.149537 1.153671 1.179563 1.190347 1.207513 1.218217 1.220629 1.259294 1.269202 1.285887 1.304580 1.320785 1.329322 1.364369 1.371504 1.435130 1.442212 1.475941 1.517086 1.546974 1.656904 1.727341 5.094618 5.106906 5.225731 7.505117 22.344130 22.391685 22.396475 22.425117 22.474315 22.511618 22.523424 22.581952 22.590019 22.596818 22.608043 22.622358 22.638508 22.646191 22.662143 22.676083 22.688725 22.716383 31.488234 31.523232 31.539773 31.578546 41.501287 41.533286 191.780066 121.095686 29.115797 29.117006 22.045139 22.045872 22.044899 22.044817 15.957262 15.955884 15.954928 15.957378 15.956416 15.958990 15.956804 15.954742 15.954319 15.956454 15.953289 15.955436 15.955955 15.958060 15.958713 15.958059 15.955011 15.957303 18.392194 17.453867 17.459479 17.471483 2.482585 1.814941 2.809353 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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 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 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 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 0.74109 1.22726 0.97911 1.00561 1.09371 0.88678 1.79146 1.80654 1.79663 0.21135 0.20938 0.21049 0.61665 0.80518 0.68532 0.33956 0.81298 0.49496 1.13241 0.85928 0.95024 0.90013 1.24479 0.99781 1.17135 0.45210 0.17381 0.39392 1.13254 0.85915 0.97763 0.85471 1.01996 1.29115 1.06364 0.35631 0.44333 0.23870 1.15917 0.83104 0.82194 0.71174 0.97711 1.14938 0.95931 0.16620 0.40566 0.05346 1.15965 0.83038 0.87659 0.74683 0.90359 0.93396 1.12281 -0.14530 0.22032 0.25641 1.15978 0.83023 0.89163 0.74923 0.90641 0.86058 1.15618 -0.04954 0.19112 0.28628 1.15982 0.83025 0.89458 0.73895 1.02377 0.90028 0.98749 0.19185 0.27715 0.01708 1.17437 0.81410 0.76143 0.22734 0.80752 0.83440 0.92706 -0.02781 0.15617 -0.27398 1.17427 0.81413 0.72864 0.70165 0.82339 0.95770 0.86918 0.06072 0.22008 0.10353 1.17436 0.81401 0.72925 0.66455 0.89583 0.86894 0.81680 0.06138 0.28919 -0.02709 1.17438 0.81424 0.76776 0.47526 0.90775 0.83269 0.81771 0.04583 0.21401 0.20869 1.17422 0.81418 0.72079 0.69049 0.84958 0.89932 0.94206 0.10799 0.12742 0.21860 1.17426 0.81404 0.74781 0.37247 0.87691 0.83980 0.90818 -0.01564 0.15350 -0.12522 1.17443 0.81417 0.74837 0.61612 0.94956 0.78146 0.84633 0.15312 0.03298 0.11484 1.17415 0.81430 0.72199 0.73181 0.94405 0.93486 0.86606 0.22330 0.22077 0.15329 1.17437 0.81398 0.77090 0.36396 0.86037 0.80115 0.89933 0.00795 0.16082 0.30940 1.17430 0.81422 0.72367 0.63721 0.84050 0.92797 0.88428 0.04079 0.16384 0.15553 1.17430 0.81425 0.72477 0.61763 0.85755 0.91790 0.88059 0.03369 0.19700 0.13000 1.17425 0.81416 0.72489 0.67016 0.89831 0.89586 0.89033 0.12662 0.18427 0.13598 1.17431 0.81424 0.72419 0.61633 0.85817 0.90769 0.88131 0.05420 0.16251 0.14862 1.17441 0.81404 0.76334 0.53514 0.85153 0.78073 0.95615 0.16258 0.20135 0.18799 1.17470 0.81391 0.81056 0.25581 0.72854 0.81583 0.87356 0.15388 0.05067 0.05696 1.17425 0.81434 0.72324 0.69842 0.88963 0.91856 0.89574 0.16684 0.22293 0.18428 1.17452 0.81411 0.78432 0.35450 0.87845 0.77118 0.86245 0.06415 0.17711 0.13651 1.17418 0.81429 0.72733 0.70798 0.88502 0.91982 0.93463 0.17401 0.20453 0.20635 0.51285 0.24830 0.51139 0.23125 0.50713 0.26414 0.50984 0.26571 0.50905 0.24718 0.51356 0.25403 0.50918 0.24404 0.50834 0.25092 0.50647 0.24978 0.51397 0.27925 0.51341 0.28268 0.51258 0.29544 0.51334 0.27754 0.50673 0.26204 0.50822 0.25490 0.51380 0.29197 0.51653 0.31144 0.51653 0.24263 0.51082 0.27093 0.51046 0.27784 0.51040 0.26179 0.50498 0.25620 0.50791 0.25082 0.50525 0.25583 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 S O O N N N N 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 0.285937 -0.275834 -0.237132 -0.235012 0.094759 0.018103 -0.021209 0.599402 -0.453293 -0.287221 -0.258307 -0.544638 0.253868 -0.231392 -0.784587 -0.162236 -0.362316 -0.347681 -0.514838 -0.341589 -0.427268 0.265564 -0.688232 -0.017306 -0.748152 0.238850 0.257362 0.228729 0.224451 0.243773 0.232407 0.246782 0.240742 0.243748 0.206776 0.203906 0.191975 0.209119 0.231234 0.236880 0.194229 0.172036 0.240843 0.218249 0.211694 0.227815 0.238819 0.241269 0.238920 0.00000 1.64337194e+00 -1.03223626e+00 -2.57072579e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1770 -2.6237 -6.5341 8.1870 -173.0335 -147.0197 -161.8742 -7.8225 -5.1196 2.0313 -12.3910 13.6228 -1.2317 -7.8225 -5.1196 2.0313 9.1213 30.1798 -76.2472 24.4115 -38.5821 -43.0771 3.4210 -0.9122 -20.0252 -46.2231 -10123.1563 -2667.2248 -1563.4180 -100.0707 -420.1165 87.9148 217.2094 129.9842 220.5251 -1963.5901 -2017.1429 -698.8880 8.1773 1.3085 -8.2717 0 -1466.3504307 6.631E-9 1.686E-5 -9.2124382,10.1282038,-0.9157656,-5.8158518,-3.8063284,1.5102448 C01 [X(C18H24N4O2S1)] 1.6433719 -1.0322363 -2.5707258 @ -0.000011986 0.000008659 0.000014040 -0.000021806 -0.000072655 0.000030121 -0.000013437 -0.000005912 -0.000013516 0.000005739 0.000013864 0.000004702 -0.000019086 0.000021224 0.000017516 0.000020872 0.000038969 0.000001668 0.000000358 0.000009487 -0.000009639 -0.000021866 0.000000432 0.000015868 0.000005368 -0.000000578 0.000018138 0.000014425 -0.000005067 -0.000035028 0.000022352 -0.000012368 -0.000026324 -0.000006139 -0.000005756 0.000005431 -0.000000138 0.000008924 -0.000012614 -0.000006091 0.000034939 -0.000036341 0.000008348 0.000003972 0.000002213 -0.000004397 -0.000028060 0.000001075 0.000003212 0.000001981 0.000016700 -0.000000236 -0.000000638 -0.000000294 -0.000004916 -0.000025806 -0.000004768 -0.000005309 0.000004416 0.000018019 -0.000008884 -0.000017550 0.000007516 0.000043344 0.000080160 0.000023690 0.000004938 -0.000007028 -0.000012387 -0.000021238 -0.000064913 -0.000000211 0.000031498 0.000060855 0.000005951 0.000002373 -0.000003957 -0.000000391 0.000000277 -0.000001065 -0.000015528 -0.000004863 -0.000006382 0.000003043 -0.000000466 0.000003511 0.000000059 0.000005363 0.000000594 0.000000706 -0.000001301 -0.000005128 -0.000000890 0.000004462 0.000001814 0.000001644 0.000004436 -0.000006724 -0.000001093 -0.000008359 -0.000001556 0.000000428 0.000003957 -0.000003777 0.000004361 0.000002631 0.000000455 -0.000006219 0.000002406 0.000001910 0.000001592 -0.000000125 -0.000003993 -0.000001322 0.000002617 -0.000000619 0.000008021 -0.000012199 0.000007784 0.000001538 -0.000002475 -0.000000747 -0.000007411 0.000003097 0.000009118 -0.000003226 -0.000000404 0.000002505 0.000000805 -0.000000516 0.000003581 0.000003488 0.000008582 -0.000000500 0.000002310 -0.000003079 0.000002102 -0.000003378 -0.000000956 -0.000020344 0.000004896 -0.000004527 -0.000003050 -0.000003456 -0.000015858 -0.000017080 -0.000021501 336.28319999999974 AuxInfo=1/0/N:23,15,25,20,18,17,19,12,14,21,9,8,24,13,10,22,16,11,7,6,5,4,3,2,1/CRV:10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,21.2,23.1/rA:49SOO1NN2N2N2C3CC3C3CC3CCC3CCCCC3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4;s4;s1s8;s1s4s5;s10;s9;s2s12;s8;s5s6s13;;s17;s17;s18;s7s13;s2s3s19;s20;s6s7;s24;s9;s9;s12;s12;s14;s14;s15;s15;s15;s17;s17;s18;s18;s19;s19;s20;s20;s21;s23;s23;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2160 CBGUSER 000163644 EM64L-G09RevD.01 5-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C18H24N4O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 336.28319999999974 0 1 AuxInfo=1/0/N:23,15,25,20,18,17,19,12,14,21,9,8,24,13,10,22,16,11,7,6,5,4,3,2,1/CRV:10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,21.2,23.1/rA:49SOO1NN2N2N2C3CC3C3CC3CCC3CCCCC3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4;s4;s1s8;s1s4s5;s10;s9;s2s12;s8;s5s6s13;;s17;s17;s18;s7s13;s2s3s19;s20;s6s7;s24;s9;s9;s12;s12;s14;s14;s15;s15;s15;s17;s17;s18;s18;s19;s19;s20;s20;s21;s23;s23;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25629.inp" -scrdir="/scratch/" chk=000163644-Freq.chk nprocshared=12 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000163644 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 32 16 16 14 14 14 14 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 31.9720718 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 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 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 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 (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| 0.000158 0.000046 0.097685 0.024537 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.965831e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2409.8754866091 306 708 306 96 96 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 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.28319999999974 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2.416066 2.475765 5.891983 7.272575 8.810084 9.340663 5.158822 6.756718 5.028149 6.337174 4.815044 7.530756 3.793702 5.132649 7.786948 1.550337 2.591367 0.000000 5.301538 4.633522 5.391945 4.028224 4.942881 5.598936 5.632078 4.306407 4.194193 4.949407 4.515536 5.845375 4.383160 5.664632 4.505179 4.811017 2.573761 1.545847 3.968019 0.000000 5.943050 7.896501 9.262123 3.778229 3.723116 2.772053 1.370479 5.044617 2.561154 6.106488 4.134249 7.562840 1.403044 8.285360 5.424297 2.419355 7.013144 6.139401 8.377888 4.847709 0.000000 4.940687 1.405646 1.251040 5.505332 6.739144 8.566014 9.446922 4.669549 6.635323 4.156885 5.737957 3.720916 7.441921 2.454914 4.954683 7.501754 2.578195 3.137589 1.519971 4.564639 8.484932 0.000000 5.293126 5.640955 6.132642 4.196307 4.298937 4.511279 4.750292 4.889744 4.269944 5.453985 4.289915 6.549484 3.923157 6.423872 5.424667 4.025452 3.955806 2.577827 5.169015 1.543704 4.287835 5.534530 0.000000 6.339332 9.009771 9.964797 4.982930 3.616513 1.368779 1.375370 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2.152023 4.076309 2.725409 4.549320 2.840973 5.534974 3.749335 1.099914 6.222149 4.403466 5.000716 4.933562 5.160658 6.523477 4.664057 6.211852 8.235837 9.733255 3.818410 4.174949 3.694181 2.144897 4.597172 4.344291 0.000000 4.747384 4.866124 7.094086 2.838348 5.223057 6.645895 6.580645 2.175691 2.871596 3.329142 4.157844 4.056211 4.391203 5.171179 1.105783 5.321020 5.301913 5.568425 6.197474 5.225930 5.228173 6.058691 6.040950 7.125576 8.630946 2.637746 2.667282 4.755057 3.601427 5.824923 5.912229 1.784527 0.000000 4.699534 3.804728 5.891113 2.866709 5.222587 6.596532 6.519544 2.167287 3.085104 3.274141 4.155000 3.949444 4.422097 4.566623 1.106795 5.312779 3.573281 3.954239 4.615086 3.703214 5.209724 4.754973 4.794850 7.059727 8.544673 2.457921 3.493328 4.931056 3.612376 5.178987 5.380105 1.775939 1.788551 0.000000 5.218272 2.594377 4.037481 4.313887 6.121672 7.527562 7.710668 3.629395 4.906331 4.038679 5.131224 4.272025 5.839530 3.959482 3.284918 6.397121 1.106686 2.180441 2.175888 2.803762 6.607553 2.832011 4.237627 8.071893 9.428360 4.301567 5.659898 5.377092 4.169662 4.429714 4.676593 3.341268 4.261283 2.545716 0.000000 6.645292 3.907685 4.528179 5.739878 7.239406 8.302812 8.287528 5.294083 6.139613 5.704196 6.448386 5.933406 6.809309 5.354965 4.957747 7.356186 1.108475 2.181124 2.168418 2.810681 7.339635 3.506036 4.256094 8.691558 9.917962 5.413885 6.999685 7.020442 5.882112 5.662276 5.972856 5.064714 5.842869 4.059557 1.780525 0.000000 5.727889 4.189272 3.976028 5.403546 6.047435 6.996823 7.498924 5.377343 6.003926 5.511440 5.568880 6.004950 6.214539 5.267596 5.732421 6.291570 2.184130 1.109502 2.826867 2.180130 6.842480 3.474928 2.815409 7.537135 8.577002 5.619198 7.050118 6.955240 6.405267 5.060542 6.066644 6.071401 6.677449 5.054414 3.097369 2.535108 0.000000 3.989302 3.003439 3.402839 3.862854 4.656985 6.061516 6.861794 3.757336 4.743402 3.767355 3.976204 4.374959 5.140635 3.842106 4.374736 5.143362 2.184408 1.109192 2.830607 2.175547 6.057211 2.791474 2.790359 6.818288 8.009967 4.565353 5.730158 5.295296 4.884617 3.629376 4.796529 4.736809 5.356427 3.950639 2.538622 3.098558 1.775717 0.000000 6.654549 2.755788 3.081554 6.507632 8.116462 9.691173 10.090225 5.612982 7.317798 5.523037 7.096605 5.108662 8.230929 4.141018 5.327669 8.607551 2.184157 3.534771 1.108150 4.754738 9.050928 2.136236 6.082009 10.337792 11.624995 6.786604 8.037179 6.072435 4.983029 4.614724 4.341600 4.946479 6.345092 4.811867 2.501390 2.469325 3.823928 3.843602 0.000000 6.579566 3.330507 2.584688 6.684898 7.811049 9.224887 9.801975 6.084023 7.534087 5.903988 6.996211 5.721867 8.154514 4.565119 6.158801 8.313913 2.201761 2.858640 1.103709 4.295356 8.946263 2.120382 5.339196 9.891533 11.039877 7.094163 8.417198 6.640490 5.918781 4.616725 4.925001 6.017454 7.221843 5.598818 3.101401 2.531523 2.646099 3.191307 1.784066 0.000000 6.388327 5.328562 6.030183 4.953704 5.947128 6.357906 6.033165 5.180028 4.909512 5.912627 5.556293 6.728254 5.080443 6.503718 5.123841 5.659230 2.807102 2.180282 4.255478 1.109516 5.294994 5.153093 2.184216 6.495123 7.611003 4.193946 5.911702 7.767152 6.871256 6.572263 7.404529 5.737710 5.772526 4.173503 3.135645 2.587655 2.530602 3.091611 4.901261 4.480959 0.000000 4.897549 4.438338 5.657432 3.210102 4.548722 5.341715 5.247661 3.461990 3.258576 4.327411 3.973217 5.312224 3.712212 5.401001 3.521274 4.373705 2.784152 2.175110 4.237180 1.111090 4.254834 4.703035 2.182076 5.675948 6.998101 2.621424 4.257328 6.314342 5.463551 5.539007 6.389868 4.277792 4.158497 2.710166 2.555314 3.117040 3.091845 2.531421 4.890793 4.806818 1.775832 0.000000 6.606718 8.114239 9.618884 4.198565 4.647690 3.869495 2.096018 5.285120 2.802389 6.488820 4.844401 7.876378 2.182572 8.626912 5.356091 3.434229 7.046571 6.354951 8.485164 4.980891 1.098276 8.733840 4.681681 3.309127 4.560924 2.656759 3.088745 8.574259 7.974614 8.738651 9.667761 6.443077 5.041205 5.034287 6.572083 7.245044 7.103325 6.422477 9.054750 9.096151 5.243841 4.293828 0.000000 5.873872 6.520313 7.190575 4.401346 4.414582 4.108943 3.877504 5.281628 4.100287 6.034308 4.584017 7.243737 3.507048 7.289386 5.716702 3.785633 4.772954 3.541173 6.105411 2.204792 3.532327 6.528942 1.105482 4.124362 5.122349 3.812516 5.154760 8.103984 7.626128 7.106775 8.344302 6.615121 6.154182 5.065303 4.924254 4.943040 3.829428 3.808889 6.947026 6.323610 2.531527 2.532463 3.868387 0.000000 5.993311 6.129476 6.223797 5.214153 5.079341 5.154953 5.481899 5.849904 5.363233 6.272566 5.163526 7.265309 4.929267 6.941925 6.409693 4.868969 4.287440 2.844596 5.337114 2.196303 5.211982 5.775633 1.106065 5.434272 6.254448 5.122973 6.471098 8.125765 7.766865 6.599192 7.927964 7.124439 7.086491 5.753346 4.810027 4.488116 2.630878 3.148876 6.300815 5.276678 2.550748 3.107836 5.626710 1.786519 0.000000 4.366194 5.376297 5.869779 3.591337 3.326434 3.822481 4.593435 4.396494 3.899319 4.804258 3.394957 5.976486 3.491509 5.922897 5.213553 3.277198 4.277504 2.847379 5.328798 2.200480 4.140623 5.383360 1.106062 4.413307 5.484142 3.932238 4.995439 6.748747 6.552660 5.573247 6.991686 6.007953 5.840970 4.795021 4.455926 4.818091 3.183888 2.606992 6.298196 5.564056 3.111626 2.549199 4.744145 1.785730 1.784007 0.000000 7.675800 10.336084 10.889407 6.776990 5.024281 2.779514 3.170337 8.159565 6.259398 8.711851 6.202929 10.156910 4.753135 10.536708 9.042445 4.065109 9.418360 8.039744 10.562399 6.986224 4.332238 10.529055 5.587008 2.155443 1.105172 6.721121 6.836334 10.616888 10.774331 10.078797 11.629221 10.071454 9.122743 8.850048 9.441339 9.793094 8.232542 7.814016 11.506692 10.761527 7.469175 7.039141 5.207060 4.937703 5.807584 5.236637 0.000000 8.463255 11.057257 11.910562 7.097806 5.721528 3.369196 2.532621 8.499486 6.235147 9.264597 6.796309 10.757576 4.742955 11.318323 9.173545 4.490531 10.046032 8.812648 11.330706 7.562814 3.896788 11.393874 6.352306 2.151369 1.099975 6.624005 6.607597 11.244181 11.233528 11.008771 12.419686 10.255818 9.050334 8.973115 9.926969 10.332833 9.144427 8.687552 12.181381 11.639960 7.924528 7.423902 4.541798 5.490882 6.752733 6.149554 1.799828 0.000000 7.697089 10.823510 11.608174 6.799777 4.966038 2.715397 3.231693 8.216916 6.206381 8.771183 6.196066 10.246555 4.730718 10.851654 9.126731 4.012572 10.257578 8.974973 11.395958 7.933021 4.363827 11.219140 6.679752 2.155225 1.104065 6.858310 6.515396 10.575864 10.837899 10.443422 11.929114 10.162576 9.040071 9.116757 10.110724 10.722536 9.333603 8.628002 12.295012 11.729889 8.512167 7.763743 5.261768 6.041807 7.105867 6.181362 1.772730 1.805660 0.000000 C18H24N4O2S 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 0 336.28319999999974 AuxInfo=1/0/N:23,15,25,20,18,17,19,12,14,21,9,8,24,13,10,22,16,11,7,6,5,4,3,2,1/CRV:10.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,21.2,23.1/rA:49SOO1NN2N2N2C3CC3C3CC3CCC3CCCCC3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4;s4;s1s8;s1s4s5;s10;s9;s2s12;s8;s5s6s13;;s17;s17;s18;s7s13;s2s3s19;s20;s6s7;s24;s9;s9;s12;s12;s14;s14;s15;s15;s15;s17;s17;s18;s18;s19;s19;s20;s20;s21;s23;s23;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3500399 0.1215858 0.1078178 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= 20503 NPrTT= 102974 LenC2= 17588 LenP2D= 53703. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 306 RedAO= T EigKep= 1.08D-03 NBF= 306 NBsUse= 306 1.00D-06 EigRej= -1.00D+00 NBFU= 306 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= 283 283 284 287 288 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1465.82228390287 -1465.39833397349 0.423949929383 -1465.93302562932 -0.534691655831 -1466.25377732381 -0.320751694494 -1466.31441126652 -0.060633942704 -1466.34136236008 -0.026951093566 -1466.34835636389 -0.006994003806 -1466.35016132068 -0.001804956789 -1466.35028364863 -0.000122327948 -1466.35029850684 -0.000014858210 -1466.35044370824 -0.000145201403 -1466.35044427432 -0.000000566081 -1466.35044510478 -0.000000830456 -1466.35044576423 -0.000000659456 -1466.35044583660 -0.000000072370 -1466.35044584150 -0.000000004894 -1466.35044584186 -0.000000000365 -1466.35044584195 -0.000000000091 -1466.35044584194 0.000000000007 -1466.35044584 19 1.460181337109e+03 -8.252339953224e+03 2.915932683663e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1117933546. IVT= 305572 IEndB= 305572 NGot= 2818572288 MDV= 1715105811 LenX= 1715105811 LenY= 1715011734 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 2818571488 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1117642441. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 46971 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 2.02D-14 1.00D-09 XBig12= 7.94D+02 2.19D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.02D-14 1.00D-09 XBig12= 2.64D+02 2.90D+00. 147 vectors produced by pass 2 Test12= 2.02D-14 1.00D-09 XBig12= 1.59D+00 9.87D-02. 147 vectors produced by pass 3 Test12= 2.02D-14 1.00D-09 XBig12= 9.17D-04 1.57D-03. 90 vectors produced by pass 4 Test12= 2.02D-14 1.00D-09 XBig12= 1.20D-07 2.93D-05. 12 vectors produced by pass 5 Test12= 2.02D-14 1.00D-09 XBig12= 1.42D-11 4.36D-07. 3 vectors produced by pass 6 Test12= 2.02D-14 1.00D-09 XBig12= 3.49D-15 5.64D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 693 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 253.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 348.398 51.008 198.302 -7.467 12.823 213.890 603.603 133.951 344.877 2.963 54.408 465.888 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6089.300S Tue Sep 5 00:31:44 2017 -88.13074 -18.81320 -18.76629 -14.08031 -13.99693 -13.99499 -13.99365 -10.03401 -10.01488 -9.98197 -9.97909 -9.97785 -9.97131 -9.96828 -9.95580 -9.94914 -9.94066 -9.93567 -9.93145 -9.91977 -9.90683 -9.89659 -9.89414 -9.88001 -9.87898 -7.73224 -5.75443 -5.75009 -5.74271 -1.01337 -0.94900 -0.93640 -0.90472 -0.85766 -0.80169 -0.79390 -0.75355 -0.74074 -0.72678 -0.71754 -0.69604 -0.67772 -0.64817 -0.63533 -0.62764 -0.60617 -0.59310 -0.57469 -0.55933 -0.54211 -0.52358 -0.51644 -0.51046 -0.49485 -0.47163 -0.46066 -0.45177 -0.44680 -0.43824 -0.42589 -0.41568 -0.41097 -0.41019 -0.40583 -0.40411 -0.39735 -0.39037 -0.38210 -0.38181 -0.37976 -0.37675 -0.36865 -0.36424 -0.36241 -0.34807 -0.34573 -0.34267 -0.33519 -0.33321 -0.32838 -0.32374 -0.30929 -0.30397 -0.30260 -0.29043 -0.28270 -0.28221 -0.26787 -0.26411 -0.26076 -0.24156 -0.24029 -0.23112 -0.22454 -0.18935 -0.18276 -0.08162 -0.06384 -0.05275 -0.03418 -0.03099 -0.00054 0.02132 0.02878 0.03819 0.05740 0.06686 0.07286 0.08081 0.08758 0.09381 0.09868 0.10370 0.10475 0.11064 0.11576 0.11666 0.12334 0.12800 0.13295 0.13834 0.14193 0.14583 0.15086 0.15339 0.15620 0.16043 0.16295 0.16724 0.17091 0.17360 0.17625 0.17681 0.18496 0.18532 0.19104 0.19602 0.19692 0.20224 0.20414 0.20639 0.21642 0.21795 0.22388 0.23181 0.23545 0.23938 0.24481 0.24957 0.25885 0.26416 0.26636 0.27134 0.27515 0.27807 0.28158 0.28741 0.29169 0.29724 0.30577 0.31174 0.32043 0.32512 0.32970 0.33528 0.33787 0.34374 0.34613 0.35295 0.35965 0.36154 0.36875 0.37485 0.38192 0.38287 0.38798 0.39436 0.39839 0.40024 0.40683 0.41505 0.41756 0.42778 0.43472 0.44188 0.44993 0.45232 0.45912 0.46021 0.47877 0.48291 0.49213 0.49800 0.50089 0.50575 0.51106 0.52648 0.53157 0.53513 0.54771 0.56538 0.56692 0.57758 0.58135 0.60035 0.60886 0.61437 0.61834 0.63238 0.64534 0.66076 0.68397 0.68744 0.70115 0.70566 0.71522 0.72768 0.73841 0.74799 0.76052 0.78466 0.81076 0.82144 0.82565 0.82727 0.84583 0.86240 0.86528 0.88974 0.89601 0.90186 0.91055 0.91347 0.92154 0.93837 0.94675 0.96909 0.97203 0.98829 1.00616 1.01378 1.02666 1.03047 1.04259 1.05175 1.06692 1.07357 1.07466 1.08640 1.09338 1.10400 1.11360 1.11829 1.12548 1.13449 1.14953 1.15367 1.17957 1.19036 1.20751 1.21822 1.22063 1.25929 1.26920 1.28590 1.30459 1.32078 1.32933 1.36436 1.37150 1.43514 1.44224 1.47594 1.51708 1.54698 1.65690 1.72736 5.09462 5.10690 5.22572 7.50513 22.34413 22.39169 22.39647 22.42512 22.47432 22.51162 22.52342 22.58195 22.59002 22.59682 22.60804 22.62236 22.63851 22.64620 22.66214 22.67608 22.68872 22.71638 31.48823 31.52324 31.53978 31.57855 41.50130 41.53330 191.78006 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 S O O N N N N 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 0.286134 -0.275823 -0.237179 -0.235072 0.094659 0.018039 -0.021283 0.599339 -0.453135 -0.287434 -0.258264 -0.544530 0.253720 -0.231552 -0.784529 -0.162160 -0.362410 -0.347701 -0.514769 -0.341640 -0.427214 0.265615 -0.688212 -0.017096 -0.748172 0.238830 0.257342 0.228716 0.224446 0.243809 0.232433 0.246754 0.240750 0.243745 0.206771 0.203932 0.191987 0.209154 0.231218 0.236882 0.194236 0.172050 0.240862 0.218256 0.211696 0.227811 0.238815 0.241266 0.238910 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 S O O N N N N C C C C C C C C C C C C C C C C C C 0.286134 -0.275823 -0.237179 -0.235072 0.094659 0.018039 -0.021283 0.599339 0.043037 -0.287434 -0.258264 -0.091368 0.253720 0.244690 -0.053280 -0.162160 0.048293 0.053440 -0.046669 0.024645 -0.186352 0.265615 -0.030450 -0.017096 -0.029181 0.00000 -1.71315027e+00 -2.01990257e-01 2.72022915e+00 3.48398227e+02 5.10079077e+01 1.98302012e+02 -7.46677670e+00 1.28225497e+01 2.13889771e+02 -7.4364 -2.7526 -0.0022 -0.0014 0.0002 6.0485 17.1336 21.0974 25.7762 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.9204 20.9619 25.7135 32.5492 44.5298 49.0751 53.1994 70.6205 79.2879 88.9931 104.0994 122.0030 128.9775 143.8756 160.0807 166.5555 185.7327 209.5190 223.7428 235.6158 245.7957 252.1201 263.9378 292.4034 306.5206 316.9785 325.2338 365.3980 380.7936 384.2182 419.1033 427.6570 465.9557 488.0192 509.7456 538.6711 569.3074 574.7981 583.5133 593.9038 611.2353 616.0229 636.3878 656.1882 696.9943 728.2655 748.3214 766.6169 781.1893 784.8930 796.5172 847.4243 870.0292 896.9969 912.3314 915.2921 920.1163 928.0205 946.0410 966.4920 994.6937 1005.0010 1012.9251 1023.0290 1039.1904 1043.5097 1052.5893 1059.1192 1066.6555 1086.4952 1102.2760 1109.2577 1128.2162 1163.9881 1176.5113 1205.7036 1212.6615 1218.6066 1224.7800 1227.9681 1240.8735 1243.3609 1262.3201 1272.1704 1277.6162 1280.2311 1289.1124 1324.9110 1330.3315 1334.1160 1335.0829 1355.3859 1360.4769 1364.0769 1366.0988 1393.2550 1397.9411 1406.2934 1411.2164 1444.6371 1447.1210 1454.3359 1457.0266 1458.1428 1462.7389 1463.6346 1470.8260 1474.1325 1475.4991 1475.6494 1477.0106 1487.9748 1496.8876 1530.6020 1577.2020 1642.1303 1653.8322 2926.9582 2952.3340 2965.3836 2976.2625 2978.5104 2982.7897 2988.5344 2993.4344 2997.8739 2998.0428 3010.6106 3019.4468 3019.7770 3048.8702 3051.6825 3054.7849 3071.9221 3073.3692 3078.9393 3080.3153 3081.3484 3103.1723 3117.8767 3130.8913 5.0901 4.7687 5.7413 5.4380 2.0006 1.5560 4.7259 3.8324 2.8466 1.8051 3.5810 3.3827 2.9988 3.6476 1.1339 2.7392 3.2070 4.0043 2.8303 1.2933 5.2351 2.3203 3.5398 3.7859 2.9767 5.7785 4.6483 3.1537 3.4564 2.5281 4.4184 3.2538 4.1591 4.3723 5.7480 4.7402 5.0665 4.9248 6.7169 6.3389 6.5820 4.9584 2.4824 5.1437 4.8023 1.1134 7.2671 4.2347 4.9603 1.3768 4.1370 1.9418 2.8928 2.5200 1.5076 1.8863 2.4619 1.7354 2.8878 2.9917 2.1038 1.8521 2.7286 2.1801 2.3553 1.4834 1.6184 2.2008 2.3836 2.5552 1.9508 2.3550 4.9937 3.1782 2.2337 1.2195 1.4584 1.6190 2.0122 2.0925 2.5189 1.5115 2.2851 1.2529 1.2777 2.5041 1.0748 1.3175 1.6379 1.6390 3.3907 1.4518 1.5322 2.6125 2.2257 1.5287 1.2301 1.3351 2.6453 1.1010 1.0834 1.2708 1.0759 1.0755 1.0711 1.0909 1.0677 1.1629 1.1226 1.0847 1.0658 1.0824 2.6210 4.4372 8.3573 10.4785 8.0290 1.0683 1.0596 1.0597 1.0363 1.0407 1.0613 1.0630 1.0969 1.0633 1.0377 1.0586 1.0926 1.1008 1.1030 1.0979 1.0978 1.1003 1.0995 1.0976 1.0964 1.1066 1.0923 1.0947 1.1002 0.0009 0.0012 0.0022 0.0034 0.0023 0.0022 0.0079 0.0113 0.0105 0.0084 0.0229 0.0297 0.0294 0.0445 0.0171 0.0448 0.0652 0.1036 0.0835 0.0423 0.1863 0.0869 0.1453 0.1907 0.1648 0.3421 0.2897 0.2481 0.2953 0.2199 0.4573 0.3506 0.5320 0.6135 0.8800 0.8104 0.9675 0.9587 1.3475 1.3173 1.4489 1.1086 0.5923 1.3049 1.3746 0.3479 2.3977 1.4663 1.7835 0.4997 1.5464 0.8216 1.2901 1.1946 0.7393 0.9311 1.2280 0.8806 1.5228 1.6465 1.2264 1.1022 1.6495 1.3443 1.4986 0.9517 1.0565 1.4545 1.5978 1.7772 1.3965 1.7073 3.7450 2.5370 1.8217 1.0445 1.2636 1.4165 1.7784 1.8591 2.2851 1.3768 2.1454 1.1947 1.2288 2.4181 1.0523 1.3626 1.7079 1.7188 3.5608 1.5714 1.6709 2.8640 2.4473 1.7484 1.4163 1.5557 3.1040 1.3538 1.3367 1.5837 1.3458 1.3473 1.3502 1.3769 1.3608 1.4889 1.4399 1.3916 1.3699 1.4120 3.4601 6.1247 12.2487 16.6481 12.9388 5.3923 5.4416 5.4901 5.4086 5.4397 5.5633 5.5938 5.7913 5.6304 5.4951 5.6529 5.8692 5.9145 6.0410 6.0239 6.0357 6.1178 6.1188 6.1307 6.1290 6.1904 6.1974 6.2700 6.3544 0.6386 0.5319 1.2575 0.8103 0.1996 2.1868 0.1532 0.7997 0.4468 0.2336 0.3516 5.6051 0.6313 4.4679 0.6816 0.6685 1.4549 3.4553 7.8100 0.7697 0.3382 1.7503 1.5608 2.6453 2.9535 0.7074 1.8205 2.4331 3.3768 0.2394 14.7017 2.4801 7.2948 3.6584 0.8926 2.3263 7.0361 6.8231 1.3418 5.5211 11.5544 8.5663 1.3784 1.6840 2.3468 11.7394 3.9486 2.3724 20.8574 0.6598 17.9212 4.0808 9.9916 9.2025 4.0209 9.8490 9.8966 29.2783 25.5602 12.8984 3.5758 3.6143 18.2129 11.1655 91.4916 0.4935 9.4251 5.0391 33.6688 8.9674 15.3120 19.5136 28.2383 39.8879 77.9716 4.0193 32.4454 57.7938 2.9885 2.6911 14.6768 28.5902 5.6939 7.2492 6.1975 23.7195 0.2333 2.6383 68.8479 1.7089 42.8515 33.1342 8.9565 18.2902 142.7961 25.4736 1.3488 45.2706 477.3467 14.5638 15.6550 43.6629 21.7296 3.8688 2.6048 26.6766 13.3620 103.6978 25.2526 31.3197 14.8640 12.7943 62.4581 1032.7428 124.3446 204.6416 16.0497 44.7722 24.4150 21.5826 22.4596 23.6109 43.1188 22.8854 9.8299 28.6715 9.3604 41.5422 21.7398 17.8330 63.5054 12.9695 10.4117 77.4712 32.4358 40.7017 13.3688 33.3250 22.5832 13.4064 13.2848 16 8 8 7 7 7 7 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 -0.05 -0.01 0.01 0.01 0.00 0.02 0.16 0.04 -0.03 -0.03 -0.05 0.03 -0.05 0.01 0.01 -0.09 0.09 -0.01 -0.10 0.08 0.01 -0.03 -0.06 0.03 -0.02 -0.09 0.03 -0.04 -0.04 0.02 -0.04 -0.02 0.02 -0.04 -0.02 0.02 -0.05 -0.02 0.02 -0.03 0.00 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