Gaussian 09 GINC-KIMIK2075 CBGUSER 000171031 EM64L-G09RevD.01 25-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 384.28139999999973 0 1 AuxInfo=1/0/N:28,26,27,24,25,15,21,20,17,23,22,14,18,12,11,16,19,13,9,10,8,7,5,6,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,13.3,16.3,17.3,19.2,20.2,21.2,24.1/rA:46SOOOOO1NN2N2N2CCCCCC3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s3;s4s11;s2s7s11;s2s12;s5s14;s7s9;s7s8;s8s16;s1s10s18;s9s10;s1;s6s21;s22;s23;s23;s24;s25;s26s27;s11;s13;s12;s14;s15;s15;s3;s4;s17;s5;s20;s21;s21;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2059.inp" -scrdir="/scratch/" chk=000171031.chk nprocshared=4 mem=3800MB #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 000171031 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 32 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 13 14 14 15 15 16 17 18 20 21 21 21 22 23 23 24 24 25 25 26 26 27 27 28 19 21 13 14 11 35 12 36 15 38 22 13 16 17 17 18 16 20 19 20 12 13 29 14 31 30 15 32 33 34 18 37 19 39 22 40 41 23 24 25 26 42 27 43 28 44 28 45 46 1.76 1.8197 1.4437 1.437 1.4266 0.9725 1.4114 0.9721 1.4169 0.9726 1.2287 1.4639 1.367 1.3709 1.3167 1.3723 1.3415 1.3509 1.3548 1.3551 1.517 1.5298 1.0948 1.5188 1.0971 1.0962 1.5182 1.0977 1.0949 1.0935 1.3858 1.0815 1.3912 1.0848 1.5173 1.0937 1.0941 1.4939 1.3754 1.3754 1.395 1.0849 1.3948 1.0857 1.3948 1.0861 1.3949 1.0861 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 13 11 12 15 13 13 16 17 16 19 3 3 3 12 12 13 4 4 4 11 11 14 2 2 2 7 7 11 2 2 2 12 12 15 5 5 5 14 14 33 7 7 9 7 7 8 8 8 16 1 1 10 9 9 10 1 1 1 22 22 40 6 6 21 22 22 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 1 2 3 4 5 7 7 7 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 21 14 35 36 38 16 17 17 18 20 20 12 13 29 13 29 29 11 14 31 14 31 31 7 11 30 11 30 30 12 15 32 15 32 32 14 33 34 33 34 34 9 18 18 8 37 37 16 19 19 10 18 18 10 39 39 22 40 41 40 41 41 21 23 23 24 25 25 26 42 42 27 43 43 28 44 44 28 45 45 27 46 46 102.4202 108.3499 107.3384 107.7342 107.5772 126.9544 126.0789 106.9667 104.851 110.4611 117.505 111.229 109.2328 107.0946 102.8302 112.1562 114.3213 113.4792 112.1349 109.044 102.2682 109.1345 110.6224 109.4527 107.5981 106.9955 113.6352 106.6652 112.2882 105.2094 109.7911 107.3759 113.4937 111.409 109.3172 108.6708 107.7113 108.3647 111.5981 111.5181 108.8529 127.5275 105.2418 127.2307 112.2144 122.682 125.1029 110.7261 132.3962 116.8777 120.41 120.495 119.0949 128.8305 115.6769 115.4925 111.6612 107.9314 108.5141 111.2359 108.4802 108.9508 123.1916 118.6347 118.1729 118.5763 118.564 122.8598 118.573 122.8665 118.5504 118.5723 122.199 119.2276 119.9928 120.0178 119.989 119.9988 120.0117 119.9894 120.0035 120.0001 119.9964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 19 19 19 14 14 14 13 13 13 35 35 35 36 36 36 38 38 38 16 16 16 17 17 17 13 13 17 17 13 13 16 16 18 18 17 17 20 20 16 16 20 20 19 19 3 3 3 13 13 13 29 29 29 3 3 3 12 12 12 29 29 29 4 4 4 11 11 11 31 31 31 2 2 2 12 12 12 32 32 32 7 7 9 9 8 8 16 16 1 1 40 40 41 41 6 6 21 21 22 22 25 25 22 22 24 24 23 23 42 42 23 23 43 43 24 24 44 44 25 25 45 45 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 21 21 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 19 19 21 21 21 13 13 13 14 14 14 11 11 11 12 12 12 15 15 15 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 18 18 16 16 20 20 19 19 20 20 12 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 15 15 15 15 15 18 18 18 18 19 19 19 19 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 10 18 22 40 41 7 11 30 12 15 32 12 13 29 11 14 31 14 33 34 2 11 30 2 11 30 9 18 9 18 8 37 8 37 7 37 16 19 7 18 10 39 1 18 9 39 4 14 31 4 14 31 4 14 31 2 7 30 2 7 30 2 7 30 2 15 32 2 15 32 2 15 32 5 33 34 5 33 34 5 33 34 8 19 8 19 1 10 1 10 6 23 6 23 6 23 24 25 24 25 26 42 26 42 27 43 27 43 28 44 28 44 28 45 28 45 27 46 27 46 26 46 26 46 -30.0551 150.0004 -60.0027 62.555 -179.5192 -128.9797 -5.0563 115.8077 26.4227 148.8944 -92.3563 177.4633 64.6435 -59.6654 -177.337 -62.0727 60.792 -58.5446 62.5056 -179.8852 -146.173 93.5246 -30.7491 33.8683 -86.4341 149.2922 0.0831 -179.9271 -179.9518 0.038 179.9283 0.2159 -0.0372 -179.7496 0.0191 179.7232 0.0061 179.9825 179.9905 0.0029 0.0055 179.9186 -179.9649 -0.0196 0.003 -179.9102 36.9686 -84.0194 158.7892 153.7705 32.7825 -84.4088 -82.9436 156.0684 38.877 100.1092 -138.5468 -17.3695 -18.1056 103.2385 -135.5842 -139.9352 -18.5912 102.5861 -158.9788 80.9699 -42.938 -37.0665 -157.1178 78.9742 79.0531 -40.9982 -164.9062 62.1212 -56.5084 -178.4914 179.5365 60.9069 -61.0761 -55.4246 -174.0542 63.9628 -0.0281 179.9915 179.9617 -0.0188 -0.0036 -179.9488 179.9717 0.0265 -30.034 149.6385 -150.6806 28.9919 89.5026 -90.8249 -150.3146 29.7039 29.9977 -149.9838 -179.9846 1.1918 -0.004 -178.8275 179.9911 0.3868 0.0104 -179.5938 0.006 -179.7489 178.8811 -0.8738 -0.0188 -179.9178 179.5974 -0.3015 -0.0146 -179.957 179.7403 -0.202 0.0212 179.9635 179.9201 -0.1376 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 266 276 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 46 46 46 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= 21736 NPrTT= 111326 LenC2= 16689 LenP2D= 50725. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 9.26D-04 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 Using GEDIIS/GDIIS optimizer. local minimum Step number 39 out of a maximum of 266 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00031 0.00126 0.00226 0.00373 0.00417 0.00528 0.00588 0.00762 0.00802 0.01127 0.01458 0.01911 0.01994 0.02149 0.02156 0.02157 0.02158 0.02195 0.02211 0.02247 0.02270 0.02284 0.02295 0.02337 0.02361 0.02395 0.02745 0.03294 0.03532 0.03576 0.03859 0.03976 0.04751 0.04900 0.05059 0.05291 0.05442 0.05589 0.05672 0.05941 0.06109 0.06371 0.06449 0.07004 0.07640 0.08119 0.08556 0.10597 0.11596 0.11913 0.12952 0.13708 0.13998 0.15357 0.15652 0.15818 0.15990 0.15999 0.16002 0.16007 0.16011 0.16048 0.16309 0.16570 0.17508 0.18572 0.19589 0.21621 0.22004 0.22033 0.22099 0.23037 0.23269 0.23708 0.24058 0.24568 0.24808 0.24917 0.25063 0.25224 0.25572 0.26059 0.26284 0.28236 0.29170 0.29680 0.30503 0.30947 0.31748 0.31961 0.33468 0.33757 0.33898 0.34087 0.34267 0.34346 0.34429 0.34496 0.35136 0.35262 0.35267 0.35293 0.35318 0.35446 0.35823 0.35952 0.37744 0.38275 0.39726 0.40618 0.41010 0.42570 0.43133 0.43851 0.44161 0.45623 0.46471 0.46845 0.47827 0.48265 0.49672 0.50236 0.50661 0.51969 0.52395 0.52907 0.53012 0.53255 0.54692 0.57077 0.60164 0.91166 RFO step: Lambda=-5.72268854D-09. 1 2 0.00054426 0.00000020 0.00000019 0.00000007 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 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 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 3.42050 3.54223 2.76288 2.84456 2.75603 1.87920 2.76519 1.86633 2.76310 1.87417 2.38184 2.82242 2.64836 2.66253 2.53984 2.65513 2.57549 2.57640 2.57263 2.58871 2.93211 2.91049 2.08549 2.92848 2.09658 2.08345 2.89122 2.08929 2.10090 2.08887 2.70880 2.05169 2.68105 2.06583 2.90374 2.09122 2.08296 2.84401 2.68662 2.68769 2.66701 2.06901 2.66124 2.06930 2.67262 2.06994 2.67673 2.06996 2.07068 1.73271 1.91067 1.86930 1.93954 1.88527 2.23042 2.19420 1.85092 1.81843 1.96142 2.08023 1.91844 1.85467 1.94335 1.79149 1.97995 1.96661 1.85753 1.98555 1.94207 1.80427 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-0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 3.42052 3.54227 2.76279 2.84468 2.75610 1.87921 2.76512 1.86631 2.76306 1.87416 2.38186 2.82251 2.64835 2.66251 2.53985 2.65512 2.57550 2.57637 2.57262 2.58872 2.93208 2.91047 2.08549 2.92853 2.09659 2.08345 2.89124 2.08927 2.10089 2.08887 2.70882 2.05169 2.68106 2.06583 2.90372 2.09125 2.08294 2.84400 2.68663 2.68769 2.66701 2.06901 2.66124 2.06930 2.67262 2.06993 2.67672 2.06996 2.07068 1.73272 1.91065 1.86928 1.93961 1.88528 2.23050 2.19414 1.85091 1.81842 1.96142 2.08024 1.91840 1.85465 1.94332 1.79152 1.97999 1.96663 1.85754 1.98549 1.94214 1.80427 1.92639 1.94087 1.89014 1.86091 1.89313 1.95569 1.91885 1.94251 1.83868 1.87431 1.86488 2.02040 1.92184 1.93427 1.94870 1.94510 1.83245 1.91287 1.92479 1.89808 2.24739 1.83768 2.19808 1.98258 2.11443 2.18618 1.93489 2.32457 2.02372 2.10173 2.09835 2.08305 2.21960 2.03504 2.02853 1.98961 1.86000 1.84824 1.89381 1.95506 1.91400 2.12641 2.11447 2.04208 2.14424 2.05915 2.07979 2.09976 2.10432 2.07905 2.10254 2.05986 2.12079 2.09604 2.09327 2.09387 2.09463 2.09445 2.09411 2.09361 2.09406 2.09552 -0.08304 3.06921 -1.49596 0.59262 2.62994 -1.85076 0.25686 2.35050 0.13690 2.29995 -1.90708 -0.73245 -2.65897 1.47676 3.03343 -1.27469 0.93401 -0.92491 1.22072 -3.01057 2.93110 0.88342 -1.28643 -0.36178 -2.40947 1.70387 -0.11530 3.03456 -3.12921 0.02064 -3.04091 0.09903 -0.02356 3.11638 0.01524 -3.12462 -0.00118 -3.13804 -3.14079 -0.00905 0.01514 -3.13126 3.13465 -0.01750 -0.00225 -3.13905 0.74004 -1.35654 2.84960 2.70775 0.61117 -1.46587 -1.44836 2.73825 0.66120 1.47197 -2.74611 -0.58949 -0.54236 1.52275 -2.60382 -2.67849 -0.61338 1.54324 -2.47496 1.74066 -0.47003 -0.46816 -2.53572 1.53677 1.59886 -0.46870 -2.67940 1.10682 -1.05707 3.13703 -3.12857 0.99072 -1.09837 -0.92416 -3.08804 1.10605 -0.01267 3.12508 3.13688 -0.00855 0.00649 -3.12456 -3.13019 0.02195 0.19973 -2.96420 -1.86967 1.24958 2.29805 -0.86588 3.04549 -0.09176 -0.07393 3.07201 -3.13838 -0.00838 -0.00118 3.12881 -3.14098 0.00116 0.00480 -3.13626 -0.00352 3.13711 -3.13368 0.00695 -0.00370 3.13786 3.13733 -0.00429 0.00464 -3.13841 -3.13598 0.00415 -0.00104 -3.14117 3.14059 0.00045 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.002352 0.000544 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.562399e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 9 9 10 10 11 11 11 12 12 13 14 14 15 15 16 17 18 20 21 21 21 22 23 23 24 24 25 25 26 26 27 27 28 19 21 13 14 11 35 12 36 15 38 22 13 16 17 17 18 16 20 19 20 12 13 29 14 31 30 15 32 33 34 18 37 19 39 22 40 41 23 24 25 26 42 27 43 28 44 28 45 46 1.8101 1.8745 1.4621 1.5053 1.4584 0.9944 1.4633 0.9876 1.4622 0.9918 1.2604 1.4936 1.4015 1.4089 1.344 1.405 1.3629 1.3634 1.3614 1.3699 1.5516 1.5402 1.1036 1.5497 1.1095 1.1025 1.53 1.1056 1.1117 1.1054 1.4334 1.0857 1.4187 1.0932 1.5366 1.1066 1.1023 1.505 1.4217 1.4223 1.4113 1.0949 1.4083 1.095 1.4143 1.0954 1.4165 1.0954 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 13 11 12 15 13 13 16 17 16 19 3 3 3 12 12 13 4 4 4 11 11 14 2 2 2 7 7 11 2 2 2 12 12 15 5 5 5 14 14 33 7 7 9 7 7 8 8 8 16 1 1 10 9 9 10 1 1 1 22 22 40 6 6 21 22 22 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 1 2 3 4 5 7 7 7 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 21 14 35 36 38 16 17 17 18 20 20 12 13 29 13 29 29 11 14 31 14 31 31 7 11 30 11 30 30 12 15 32 15 32 32 14 33 34 33 34 34 9 18 18 8 37 37 16 19 19 10 18 18 10 39 39 22 40 41 40 41 41 21 23 23 24 25 25 26 42 42 27 43 43 28 44 44 28 45 45 27 46 46 99.2769 109.4733 107.1028 111.1273 108.0181 127.7939 125.7185 106.0496 104.1884 112.3808 119.1884 109.9188 106.2645 111.3456 102.645 113.4426 112.6785 106.4288 113.7639 111.2722 103.377 110.3747 111.2042 108.2956 106.6203 108.4663 112.0534 109.9464 111.2973 105.3485 107.3926 106.8525 115.7578 110.1128 110.824 111.6533 111.444 104.9898 109.6027 110.2824 108.7512 128.7653 105.2914 125.9415 113.5926 121.147 125.2603 110.8612 133.1883 115.95 120.4201 120.2266 119.3505 127.174 116.5988 116.2266 113.9979 106.5738 105.8954 108.5123 112.0107 109.6612 121.8369 121.1509 116.9997 122.8557 117.9811 119.1627 120.3075 120.5686 119.1206 120.4667 118.0211 121.5122 120.0941 119.9355 119.9703 120.0135 120.0029 119.9836 119.9546 119.9807 120.0646 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 19 19 19 14 14 14 13 13 13 35 35 35 36 36 36 38 38 38 16 16 16 17 17 17 13 13 17 17 13 13 16 16 18 18 17 17 20 20 16 16 20 20 19 19 3 3 3 13 13 13 29 29 29 3 3 3 12 12 12 29 29 29 4 4 4 11 11 11 31 31 31 2 2 2 12 12 12 32 32 32 7 7 9 9 8 8 16 16 1 1 40 40 41 41 6 6 21 21 22 22 25 25 22 22 24 24 23 23 42 42 23 23 43 43 24 24 44 44 25 25 45 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 21 21 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 19 19 21 21 21 13 13 13 14 14 14 11 11 11 12 12 12 15 15 15 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 18 18 16 16 20 20 19 19 20 20 12 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 15 15 15 15 15 18 18 18 18 19 19 19 19 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 10 18 22 40 41 7 11 30 12 15 32 12 13 29 11 14 31 14 33 34 2 11 30 2 11 30 9 18 9 18 8 37 8 37 7 37 16 19 7 18 10 39 1 18 9 39 4 14 31 4 14 31 4 14 31 2 7 30 2 7 30 2 7 30 2 15 32 2 15 32 2 15 32 5 33 34 5 33 34 5 33 34 8 19 8 19 1 10 1 10 6 23 6 23 6 23 24 25 24 25 26 42 26 42 27 43 27 43 28 44 28 44 28 45 28 45 27 46 27 46 26 46 26 -4.7568 175.8611 -85.692 33.9849 150.7126 -106.0475 14.7094 134.6631 7.8539 131.786 -109.2583 -41.9669 -152.3481 84.6115 173.8892 -72.9459 53.6035 -52.9882 69.9512 -172.4871 167.9491 50.6278 -73.6986 -20.7251 -138.0465 97.6272 -6.6132 173.8635 -179.293 1.1836 -174.227 5.6803 -1.3506 178.5567 0.8734 -179.0294 -0.067 -179.7962 -179.9538 -0.5217 0.8696 -179.4107 179.6089 -1.0036 -0.1293 -179.85 42.408 -77.7216 163.2716 155.1509 35.0212 -83.9856 -82.9803 156.8901 37.8833 84.3432 -157.3369 -33.7657 -31.0715 87.2484 -149.1804 -153.4584 -35.1385 88.4327 -141.815 99.7207 -26.9381 -26.832 -145.2963 88.0449 91.6 -26.8642 -153.523 63.4222 -60.5602 179.7431 -179.2479 56.7698 -62.927 -52.9481 -176.9304 63.3728 -0.7268 179.0536 179.7322 -0.4874 0.3645 -179.0242 -179.354 1.2573 11.4175 -169.8552 -107.1596 71.5677 131.6378 -49.6349 174.4827 -5.2683 -4.2538 175.9952 -179.8154 -0.4793 -0.0672 179.2689 -179.9641 0.0667 0.2754 -179.6937 -0.2025 179.7418 -179.5481 0.3962 -0.2133 179.7848 179.7548 -0.2471 0.2665 -179.8176 -179.6778 0.2381 -0.0589 -179.9748 179.943 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 384.28139999999973 AuxInfo=1/0/N:28,26,27,24,25,15,21,20,17,23,22,14,18,12,11,16,19,13,9,10,8,7,5,6,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,13.3,16.3,17.3,19.2,20.2,21.2,24.1/rA:46SOOOOO1NN2N2N2CCCCCC3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s3;s4s11;s2s7s11;s2s12;s5s14;s7s9;s7s8;s8s16;s1s10s18;s9s10;s1;s6s21;s22;s23;s23;s24;s25;s26s27;s11;s13;s12;s14;s15;s15;s3;s4;s17;s5;s20;s21;s21;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.124626 0.000000 8.152192 3.208391 0.000000 9.155706 3.592990 2.726224 0.000000 9.340827 2.824217 5.308118 4.402499 0.000000 3.015916 8.039738 8.028246 8.910207 10.428953 0.000000 4.918879 2.373785 3.607101 4.648370 5.026936 5.734963 0.000000 3.248833 4.115285 5.706387 6.230871 6.179755 4.564267 2.231127 0.000000 4.591648 4.327729 4.247934 6.257071 7.125299 5.209313 2.429470 3.567813 0.000000 2.710506 6.271609 6.551773 8.259182 8.921446 3.693287 4.021606 3.698733 2.440582 0.000000 7.118696 2.399975 1.426596 2.449429 4.708500 7.109418 2.505755 4.447353 3.810441 5.902053 0.000000 7.897463 2.348749 2.429790 1.411429 3.758135 7.955995 3.303768 4.896729 5.145269 7.084958 1.517038 0.000000 6.361347 1.443687 2.411050 3.635508 4.238971 6.978087 1.463892 3.636929 3.066033 5.167275 1.529774 2.381661 0.000000 8.218577 1.436954 3.018591 2.431917 2.385357 8.786629 3.437363 5.098514 5.401308 7.416384 2.363738 1.518778 2.335649 0.000000 8.801981 2.418115 4.496728 3.182776 1.416882 9.532691 4.393393 5.565313 6.609248 8.403627 3.731523 2.539728 3.613465 1.518244 0.000000 4.006243 3.629101 4.286126 5.761276 6.328599 4.870877 1.366981 2.269334 1.341493 2.677017 3.427791 4.503424 2.533311 4.740604 5.755712 0.000000 4.516132 2.854730 4.670906 5.043271 4.963984 5.535579 1.370889 1.316702 3.509866 4.436830 3.364357 3.669584 2.527046 3.783002 4.295930 2.200383 0.000000 2.741910 4.465132 5.506387 6.601507 6.907061 4.024426 2.187492 1.372343 2.443277 2.367270 4.463390 5.302358 3.619893 5.566280 6.326179 1.385805 2.131503 0.000000 1.759973 5.786344 6.550133 7.854489 8.261724 3.320541 3.491307 2.528526 2.831677 1.354789 5.640724 6.603388 4.854135 6.916006 7.714271 2.366258 3.507391 1.391224 0.000000 3.955026 5.603449 5.510724 7.510005 8.365102 4.594770 3.539014 4.006184 1.350851 1.355050 5.081226 6.406620 4.384445 6.712935 7.863495 2.211641 4.351437 2.657116 2.316735 0.000000 1.819728 8.515790 9.009386 10.220740 10.912762 2.419358 6.186173 4.817442 5.289012 2.996373 8.125420 9.066888 7.551618 9.560588 10.287716 5.078998 6.005731 4.055829 2.790442 4.306453 0.000000 2.766246 8.506851 8.526920 9.691105 10.994015 1.228703 6.140690 5.017671 5.205956 3.249082 7.700748 8.675500 7.407912 9.391292 10.204211 5.074749 6.063187 4.239723 3.182401 4.311307 1.517343 0.000000 4.100691 9.409995 8.998592 10.395564 12.026398 2.345409 7.054589 6.266786 5.711699 3.838565 8.368073 9.479724 8.186807 10.266143 11.214707 5.897501 7.197033 5.321980 4.230882 4.677206 2.583546 1.493950 0.000000 4.707707 10.509018 10.183418 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5.838794 10.071032 11.331566 10.052104 12.194705 13.314354 7.941172 9.546655 7.683640 6.623834 6.292422 5.137511 4.243991 2.750041 2.415904 2.415950 1.394784 1.394880 0.000000 6.641748 3.291364 2.037651 2.931369 5.631470 6.252803 2.617250 4.232407 3.629951 5.473629 1.094816 2.180085 2.217745 3.325063 4.547528 3.256851 3.373059 4.157747 5.220799 4.748690 7.492224 6.912687 7.533360 8.804487 7.044494 9.578804 7.991071 9.215208 0.000000 6.626154 2.052060 2.463668 4.332160 4.751459 7.358390 2.065172 4.253598 2.739901 5.052460 2.194030 3.251030 1.096169 3.019398 4.364995 2.661687 3.319066 3.937918 4.996182 4.072477 7.715765 7.631701 8.282206 9.316471 8.077911 10.115516 8.987681 9.965501 2.864937 0.000000 7.423377 2.764854 3.337622 2.050884 4.008929 7.428257 3.265983 4.382276 5.328877 6.970303 2.143822 1.097051 2.812464 2.164229 2.671545 4.471151 3.236159 5.000246 6.313533 6.488077 8.637593 8.241086 9.153012 10.432867 8.855726 11.380610 9.954621 11.164239 2.389145 3.846600 0.000000 9.045395 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AuxInfo=1/0/N:28,26,27,24,25,15,21,20,17,23,22,14,18,12,11,16,19,13,9,10,8,7,5,6,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,13.3,16.3,17.3,19.2,20.2,21.2,24.1/rA:46SOOOOO1NN2N2N2CCCCCC3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s3;s4s11;s2s7s11;s2s12;s5s14;s7s9;s7s8;s8s16;s1s10s18;s9s10;s1;s6s21;s22;s23;s23;s24;s25;s26s27;s11;s13;s12;s14;s15;s15;s3;s4;s17;s5;s20;s21;s21;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.303022 0.000000 8.439719 3.022919 0.000000 8.870206 3.660177 2.659160 0.000000 8.910269 2.917370 5.370702 4.702460 0.000000 3.044423 8.630907 9.202260 8.988836 10.034209 0.000000 5.051078 2.395686 3.708159 4.539378 4.808578 6.473304 0.000000 3.335505 4.152753 6.007673 6.470547 5.693710 5.349227 2.303770 0.000000 4.669348 4.540313 4.177374 5.213137 7.088803 5.470790 2.492665 3.648563 0.000000 2.761346 6.462058 6.610973 7.330170 8.682634 3.542054 4.093668 3.765164 2.447935 0.000000 7.166449 2.407875 1.458428 2.415144 4.831894 7.869530 2.515995 4.747996 3.185007 5.506475 0.000000 7.626191 2.429458 2.465032 1.463278 3.887380 8.070063 3.156534 5.045750 4.262433 6.310828 1.551606 0.000000 6.522036 1.462055 2.399443 3.654898 4.314339 7.795045 1.493559 3.728963 3.174894 5.274337 1.540163 2.413680 0.000000 8.056561 1.505274 3.011238 2.523940 2.475812 8.917810 3.325011 5.042980 5.144116 7.120077 2.433436 1.549687 2.422974 0.000000 8.146633 2.446116 4.526840 3.489847 1.462167 8.954572 4.002605 5.100064 6.041860 7.676132 3.771004 2.608262 3.565997 1.529968 0.000000 4.108985 3.750208 4.337492 5.192008 6.128946 5.389745 1.401451 2.337365 1.362888 2.715344 3.138057 3.961418 2.600047 4.519447 5.197488 0.000000 4.623150 2.822446 4.943561 5.477660 4.541827 6.394664 1.408950 1.344027 3.582276 4.501880 3.761983 4.019218 2.583197 3.808248 3.987852 2.245223 0.000000 2.806192 4.575449 5.702284 6.317198 6.550573 4.555210 2.253532 1.405035 2.491101 2.399918 4.442327 5.006471 3.716412 5.389176 5.730918 1.433436 2.169394 0.000000 1.810052 5.944800 6.718449 7.313792 7.920377 3.491724 3.574719 2.591432 2.859433 1.361379 5.490816 6.116797 4.968422 6.686515 7.034082 2.418142 3.575355 1.418748 0.000000 4.034663 5.836049 5.476930 6.374194 8.278219 4.581240 3.626756 4.106498 1.363370 1.369886 4.506076 5.485401 4.507367 6.426173 7.208267 2.265224 4.444136 2.725236 2.355617 0.000000 1.874468 8.734721 9.381975 9.829331 10.519204 2.448072 6.379113 5.041534 5.289807 2.884539 8.171215 8.737241 7.767647 9.405303 9.621631 5.187709 6.236845 4.175838 2.807815 4.231754 0.000000 2.866636 9.205594 9.696657 9.783516 10.822097 1.260418 6.918154 5.732193 5.705922 3.434757 8.431710 8.825308 8.264335 9.650356 9.793968 5.721596 6.858327 4.840130 3.546232 4.624104 1.536595 0.000000 4.259679 10.596125 10.855838 10.943355 12.268599 2.411670 8.294454 7.214516 6.834090 4.553068 9.649555 10.084773 9.587937 11.005185 11.195996 7.036009 8.321432 6.258956 4.918023 5.627514 2.593421 1.504985 0.000000 4.838566 11.388234 11.554405 11.905566 13.238757 3.705312 9.022773 7.950726 7.427667 5.066642 10.431042 11.025253 10.300715 11.923256 12.210511 7.711731 9.078349 6.950156 5.541266 6.133957 2.980531 2.570567 1.421699 0.000000 5.360599 11.284769 11.449524 11.249874 12.792621 2.831872 9.079788 8.094774 7.617696 5.536975 10.225382 10.513853 10.322805 11.523685 11.645916 7.863794 9.141607 7.169294 5.924284 6.468677 3.888322 2.509253 1.422262 2.452486 0.000000 6.245928 12.711820 12.723881 13.038977 14.575344 4.867554 10.354153 9.350024 8.639116 6.348861 11.639114 12.236619 11.593355 13.202327 13.509005 9.021687 10.460501 8.324385 6.917312 7.314627 4.391303 3.855977 2.457265 1.411322 2.827063 0.000000 6.655937 12.618102 12.628871 12.443455 14.169789 4.239375 10.402736 9.470672 8.802912 6.729584 11.455060 11.777703 11.612203 12.841830 12.999736 9.151117 10.513631 8.506612 7.226247 7.597585 5.049539 3.813861 2.457063 2.829228 1.408267 2.450942 0.000000 7.034107 13.282822 13.227978 13.291347 15.009661 5.083084 10.985203 10.035401 9.265579 7.081847 12.114294 12.585718 12.200401 13.629551 13.875479 9.673769 11.114830 9.020481 7.657746 7.974904 5.254005 4.341998 2.837929 2.448210 2.446457 1.414288 1.416463 0.000000 6.663971 3.351831 2.125236 2.903331 5.762966 7.122739 2.651542 4.715073 2.398420 4.723950 1.103592 2.233347 2.213753 3.409512 4.595595 2.738565 3.993180 4.099441 4.922075 3.624330 7.464030 7.647173 8.785359 9.548939 9.335335 10.711506 10.521756 11.161309 0.000000 6.886312 2.091483 2.478372 4.406591 4.993115 8.395307 2.137699 4.222689 3.414879 5.534654 2.195709 3.349337 1.102517 3.247218 4.462466 3.016788 3.153632 4.143218 5.317671 4.709216 8.081094 8.725710 10.010786 10.593258 10.843011 11.876931 12.099445 12.578775 2.762842 0.000000 6.944759 2.963194 3.409003 2.133087 4.117907 7.169576 3.064023 4.571087 4.068354 5.803162 2.199332 1.109463 2.861531 2.208204 2.695987 3.674436 3.749970 4.516195 5.543150 5.138038 8.037297 8.009521 9.275688 10.295680 9.637117 11.503017 10.917207 11.789478 2.468669 3.919042 0.000000 9.092923 2.110254 2.947308 2.596218 2.699342 9.968470 4.218374 6.051251 5.914187 8.035025 2.913474 2.191398 3.054948 1.105606 2.183082 5.413192 4.770887 6.376954 7.673146 7.239437 10.419360 10.683078 12.016500 12.907986 12.533216 14.173438 13.832363 14.606262 3.970805 3.619120 3.082923 0.000000 7.199606 2.686554 4.938159 3.951663 2.136000 7.993373 3.555626 4.255692 5.600913 6.955378 3.897476 2.842643 3.555546 2.172119 1.111746 4.635652 3.310866 4.952636 6.213253 6.648876 8.702330 8.851802 10.272245 11.312112 10.721454 12.619565 12.091541 12.978939 4.530962 4.542761 2.522307 3.098030 0.000000 8.875661 3.420731 4.982212 3.358411 2.048384 9.373520 4.899838 5.992686 6.714596 8.347719 4.310509 2.897628 4.429710 2.176045 1.105381 5.985782 4.963322 6.543688 7.772638 7.847221 10.272705 10.300740 11.658767 12.743831 11.988060 14.001246 13.316069 14.268304 5.072173 5.354520 2.915790 2.549708 1.802202 0.000000 9.102023 3.636470 0.994430 2.102584 5.578935 9.599513 4.462949 6.724863 4.812798 7.219311 1.992218 2.483076 3.215754 3.208386 4.657902 5.050911 5.670182 6.406379 7.380952 6.056094 9.984425 10.170212 11.288347 12.046270 11.776832 13.174131 12.928658 13.589445 2.531800 3.444686 3.452691 2.985439 5.167089 4.894974 0.000000 9.307600 4.193108 3.621456 0.987620 4.617713 9.261022 5.173423 6.910386 5.965737 7.936825 3.299852 2.039208 4.407183 2.840015 3.397987 5.854620 5.947877 6.856879 7.849860 7.070059 10.292769 10.147659 11.307594 12.348041 11.521118 13.469467 12.715950 13.643200 3.758702 5.238668 2.392389 2.894938 3.890690 2.959692 3.033368 0.000000 5.492426 2.529858 5.185687 5.605481 3.732457 7.305565 2.178609 2.161009 4.573867 5.583463 4.135229 4.158756 2.858492 3.540341 3.479737 3.277122 1.085708 3.227441 4.611747 5.510179 7.193128 7.815138 9.297167 10.074723 10.092988 11.464968 11.479000 12.109537 4.607743 3.404153 4.003703 4.430246 2.885608 4.524530 5.881797 5.989156 0.000000 8.532689 2.485907 5.233831 5.059811 0.991766 9.934014 4.386166 5.230485 6.780616 8.352987 4.717262 4.071120 3.912859 2.596546 2.004653 5.758207 4.035223 6.147906 7.551931 7.975275 10.189049 10.627176 12.092643 12.984043 12.719240 14.345260 14.104310 14.867594 5.662497 4.449438 4.362926 2.863440 2.454267 2.872070 5.607647 5.153479 3.131471 0.000000 4.857411 6.622214 5.796301 6.750455 9.133606 5.000444 4.554526 5.198965 2.094873 2.096486 5.005196 6.055136 5.233861 7.127920 8.012822 3.260759 5.485108 3.817887 3.322666 1.093192 4.685181 4.941228 5.694497 6.085972 6.463197 7.126661 7.452217 7.751403 4.015432 5.353648 5.770605 7.861487 7.522764 8.586622 6.292007 7.473287 6.535412 8.862346 0.000000 2.433447 8.584969 8.936838 9.607149 10.622035 3.070463 6.190805 5.185979 4.768677 2.338394 7.830201 8.566256 7.483814 9.303531 9.694372 4.897274 6.259315 4.115089 2.708123 3.585486 1.106627 2.159988 2.936078 3.047525 4.262479 4.400378 5.313282 5.371396 7.059999 7.689174 7.965724 10.262736 8.856221 10.370902 9.556805 10.155129 7.275674 10.257970 3.886613 0.000000 2.420816 9.582920 10.353680 10.869214 11.313091 3.237434 7.244550 5.726725 6.269625 3.875900 9.157569 9.736774 8.655177 10.325307 10.494231 6.106569 6.982906 5.009265 3.702716 5.221305 1.102255 2.201279 2.828395 2.842997 4.170730 4.175099 5.168722 5.172330 8.486456 8.914813 9.045415 11.342580 9.552885 11.178142 10.992816 11.332610 7.883722 10.939570 5.648459 1.805659 0.000000 4.446344 11.082174 11.309656 11.882099 13.040093 4.061941 8.690688 7.581659 7.136838 4.739168 10.227736 10.928647 9.973876 11.744155 12.083490 7.384210 8.721450 6.592337 5.177605 5.849589 2.614520 2.813458 2.191626 1.094871 3.451079 2.166686 3.923981 3.434070 9.384368 10.171838 10.267494 12.713030 11.203213 12.698890 11.876291 12.387165 9.713566 12.707636 5.849163 2.511492 2.291122 0.000000 5.359549 10.851489 11.084833 10.655105 12.181842 2.467795 8.753449 7.801202 7.447739 5.557368 9.816096 9.957370 9.974636 10.973962 11.008975 7.622596 8.793009 6.951983 5.838481 6.423490 4.190971 2.667542 2.164542 3.433663 1.095024 3.921766 2.189596 3.449247 8.960435 10.589861 9.024438 11.990712 10.077519 11.278175 11.354441 10.848899 9.701858 12.179798 6.499529 4.663106 4.631058 4.343185 0.000000 6.878557 13.384937 13.345408 13.824568 15.351113 5.837059 11.004703 10.011326 9.238530 6.952748 12.317541 13.007714 12.226422 13.952570 14.316219 9.657201 11.124426 8.974265 7.556228 7.893287 5.020941 4.743036 3.448960 2.175900 3.922417 1.095363 3.443508 2.178944 11.388483 12.427880 12.324247 14.904514 13.443481 14.852776 13.832059 14.302444 12.133629 15.071601 7.652139 4.912264 4.665437 2.490773 5.017099 0.000000 7.530128 13.228482 13.186996 12.816472 14.663371 4.891585 11.087412 10.211416 9.511213 7.563173 12.009969 12.235371 12.260143 13.344267 13.455324 9.872719 11.214130 9.273741 8.054048 8.356368 6.019833 4.682638 3.448975 3.924603 2.173887 3.443271 1.095377 2.181057 11.072815 12.805108 11.341678 14.326834 12.554384 13.691003 13.417665 13.023790 12.158210 14.663907 8.186607 6.314615 6.183316 5.019343 2.528399 4.348165 0.000000 8.116941 14.336169 14.190372 14.246465 16.077337 6.154725 12.042551 11.126963 10.260902 8.113443 13.107012 13.587437 13.234397 14.664635 14.926146 10.719977 12.199065 10.098249 8.732515 8.958046 6.322526 5.437665 3.933685 3.440369 3.439070 2.179381 2.182242 1.095757 12.132576 13.599450 12.796984 15.629801 14.038251 15.298128 14.529549 14.593470 13.198492 15.945235 8.665087 6.401053 6.188613 4.335760 4.358381 2.509039 2.512829 0.000000 0.3918907 0.0583827 0.0564434 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= 300 300 303 303 303 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 21736 NPrTT= 111326 LenC2= 15991 LenP2D= 48483. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 1.01D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 297 298 298 298 298 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1687.68346941410 -1687.64127617005 0.042193244051 -1688.02955689072 -0.388280720670 -1688.01205635437 0.017500536347 -1688.10028473494 -0.088228380571 -1688.11127675105 -0.010992016103 -1688.11220882840 -0.000932077353 -1688.11230067836 -0.000091849961 -1688.11231736635 -0.000016687995 -1688.11245788948 -0.000140523127 -1688.11246337042 -0.000005480935 -1688.11245957203 0.000003798389 -1688.11246455727 -0.000004985240 -1688.11246470286 -0.000000145593 -1688.11246470542 -0.000000002558 -1688.11246470552 -0.000000000098 -1688.11246470548 0.000000000036 -1688.11246470553 -0.000000000047 -1688.11246471 18 1.683511176598e+03 -9.380607492589e+03 3.298653385793e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337458 IEndB= 337458 NGot= 498073600 MDV= 497858083 LenX= 497858083 LenY= 497752666 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.06516431e+00 -5.08045000e-01 2.76010125e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010453526 0.034283868 -0.019170033 -0.008412082 0.026744274 0.006139496 0.024027684 -0.013571364 0.003973555 -0.001409580 -0.029011491 -0.001526795 0.033114112 0.009020470 0.008949589 0.033525117 -0.004500614 -0.034708142 0.030239969 -0.014483069 0.004963420 -0.009093726 0.029038415 -0.024035252 0.001578695 -0.009311740 0.007407590 -0.007712480 0.000128787 -0.001671041 -0.013716462 -0.010698302 -0.007636649 0.002076396 0.001533643 0.003138644 -0.014147833 0.010282159 0.012582301 0.018047143 -0.006685002 -0.013349975 -0.011598400 0.000150230 0.001580762 0.012190656 -0.018501967 0.016253115 0.018460963 0.006760792 -0.016562626 -0.015022161 0.019448229 -0.008194773 -0.013892175 -0.003821375 0.005414091 -0.010323003 -0.014309868 0.015955804 -0.009302516 -0.007813663 0.013298652 -0.022227803 -0.009849590 0.019174779 0.026425672 0.039132872 -0.007794102 -0.026780629 0.002859770 0.013965804 0.004492319 -0.030233508 -0.003700283 -0.013360268 0.005349413 0.005009708 0.004658218 -0.012264247 -0.002319822 -0.009254935 -0.008465024 0.004340753 -0.008642731 0.007574983 -0.005956986 -0.004938974 -0.006462565 0.004457365 -0.006822223 0.010869259 -0.004065363 0.004788892 -0.007955934 -0.000669105 -0.011025778 0.000398044 -0.012197350 0.005927307 -0.004175859 -0.001592838 -0.011755684 -0.006693215 0.010809318 0.013624087 0.000422276 -0.010323406 0.003157662 0.001594657 -0.000226783 -0.008025435 0.008688445 0.011607090 -0.003481190 -0.003487470 0.004787949 -0.003922461 -0.002256517 0.003348788 -0.000001034 0.009179735 -0.002495587 0.001316161 0.006892915 0.000290980 0.005718613 0.003410924 -0.003615169 -0.005902324 0.001485912 0.002506079 0.001248078 -0.006332716 -0.000357016 -0.004299385 -0.004364973 0.002213464 0.039132872 0.012949165 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1688.16499740566 -1688.16501292043 -0.000015514762 -1688.16501261263 0.000000307792 -1688.16501306728 -0.000000454642 -1688.16501310097 -0.000000033691 -1688.16501310865 -0.000000007680 -1688.16501310893 -0.000000000287 -1688.16501310904 -0.000000000102 -1688.16501310902 0.000000000014 -1688.16501311 9 1.681266071236e+03 -9.219931467973e+03 3.220144234872e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 337458 IEndB= 337458 NGot= 498073600 MDV= 497858083 LenX= 497858083 LenY= 497752666 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 0.74108 1.22728 0.97884 1.00614 1.09369 0.85124 1.78848 1.79924 1.80668 0.21216 0.21065 0.20939 0.57575 0.71121 0.80736 0.26868 0.60332 0.78468 1.13240 0.85934 0.94494 0.91901 1.12693 1.14048 1.13893 0.31222 0.38985 0.32757 1.13233 0.85946 0.94330 0.92440 1.16609 1.13031 1.14738 0.38461 0.33800 0.42238 1.13230 0.85953 0.94010 0.91070 1.26830 1.07974 1.10169 0.46365 0.36266 0.34342 1.13236 0.85947 0.94870 0.90396 1.17732 1.06248 1.19548 0.43506 0.29863 0.41401 1.13256 0.85912 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0.51489 0.23485 0.49238 0.19332 0.50565 0.21974 0.51808 0.23742 0.50955 0.21257 0.51530 0.25225 0.51506 0.25007 0.51515 0.24997 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 S O 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 H H H H H H H H H H H H H H H H H H 0.324130 -0.291662 -0.448262 -0.462103 -0.427481 -0.195980 -0.214036 -0.045082 -0.031438 -0.010712 -0.150288 -0.196405 -0.052860 -0.072421 -0.321162 0.121749 -0.200965 0.099988 -0.320824 -0.377708 -0.844878 0.217133 0.297394 -0.332808 -0.342211 -0.242691 -0.224836 -0.220829 0.310210 0.303087 0.231204 0.266346 0.201999 0.208278 0.375561 0.365093 0.287625 0.354098 0.250255 0.314298 0.274605 0.244497 0.277879 0.232456 0.234873 0.234886 0.00000 -9.17805359e-01 -1.21900067e+00 2.65699375e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3328 -3.0984 0.0675 3.8790 -136.7196 -169.7724 -174.9315 -7.4861 -13.5174 15.2333 23.7549 -9.2979 -14.4570 -7.4861 -13.5174 15.2333 -394.0849 -68.8770 -20.3840 9.3928 -144.3707 -6.5699 -35.7682 -35.1723 -14.2672 32.4296 -19414.3172 -2151.9617 -1524.7557 -366.3782 -485.4498 -252.4749 62.8524 -493.2619 121.9080 -3464.7032 -3830.2021 -570.9192 548.4485 -122.3767 -113.2364 0 -1688.1650131 3.711E-9 5.837E-6 17.6611634,-6.9127468,-10.7484166,-5.5657135,-10.0498334,11.3255946 C01 [X(C18H18N4O5S1)] -0.9178054 -1.2190007 0.0265699 @ 0.000003763 -0.000000052 -0.000004429 -0.000015286 0.000008663 0.000015887 0.000004551 -0.000001966 0.000010225 0.000018132 0.000012965 0.000004766 -0.000012364 -0.000003567 0.000002045 0.000004215 0.000000875 -0.000004469 -0.000005391 -0.000001450 -0.000004842 0.000000178 0.000002971 -0.000001546 -0.000005959 0.000001418 0.000002013 -0.000000969 0.000003673 -0.000003966 -0.000008807 0.000007515 -0.000013272 -0.000010533 -0.000010518 0.000006609 0.000025408 0.000007023 -0.000007605 0.000007193 -0.000015173 -0.000003580 0.000013246 0.000015036 -0.000005428 -0.000004409 0.000005439 0.000001890 0.000005136 -0.000007176 0.000003352 0.000004574 -0.000003025 -0.000000357 -0.000005593 0.000002670 0.000008442 0.000006573 -0.000005525 -0.000002910 -0.000006655 -0.000001774 -0.000001410 -0.000008229 0.000001126 0.000005908 0.000003548 -0.000003357 -0.000004165 -0.000001483 0.000002545 -0.000001626 0.000001362 -0.000000958 -0.000001051 0.000001083 0.000001597 -0.000001353 -0.000000818 0.000000124 -0.000001568 0.000000845 -0.000000985 -0.000003117 -0.000001343 -0.000002514 0.000002476 -0.000005598 -0.000000279 0.000002064 0.000001380 0.000000631 -0.000001314 -0.000003405 -0.000000921 0.000002197 0.000000390 -0.000003102 0.000001224 0.000000606 -0.000002492 0.000003835 0.000001626 -0.000001994 0.000000150 -0.000012922 -0.000007120 0.000004881 -0.000000654 0.000000873 -0.000001281 0.000003626 -0.000003630 0.000004459 -0.000001575 0.000001580 0.000001104 0.000001284 -0.000001930 -0.000002860 0.000002897 0.000002140 -0.000002760 -0.000000312 0.000000772 -0.000000592 0.000000753 -0.000000258 -0.000001379 -0.000000850 0.000000676 -0.000003239 0.000000739 -0.000000848 -0.000000881 0.000000045 0.000000306 -0.000002525 384.28139999999973 AuxInfo=1/0/N:28,26,27,24,25,15,21,20,17,23,22,14,18,12,11,16,19,13,9,10,8,7,5,6,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,13.3,16.3,17.3,19.2,20.2,21.2,24.1/rA:46SOOOOO1NN2N2N2CCCCCC3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s3;s4s11;s2s7s11;s2s12;s5s14;s7s9;s7s8;s8s16;s1s10s18;s9s10;s1;s6s21;s22;s23;s23;s24;s25;s26s27;s11;s13;s12;s14;s15;s15;s3;s4;s17;s5;s20;s21;s21;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000171031 EM64L-G09RevD.01 25-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C18H18N4O5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 384.28139999999973 0 1 AuxInfo=1/0/N:28,26,27,24,25,15,21,20,17,23,22,14,18,12,11,16,19,13,9,10,8,7,5,6,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,13.3,16.3,17.3,19.2,20.2,21.2,24.1/rA:46SOOOOO1NN2N2N2CCCCCC3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s3;s4s11;s2s7s11;s2s12;s5s14;s7s9;s7s8;s8s16;s1s10s18;s9s10;s1;s6s21;s22;s23;s23;s24;s25;s26s27;s11;s13;s12;s14;s15;s15;s3;s4;s17;s5;s20;s21;s21;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3932.inp" -scrdir="/scratch/" chk=000171031-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 000171031 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 32 16 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000212 0.000050 0.063577 0.025355 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.524650e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2630.3561152440 324 756 324 105 105 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 46 46 46 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 0 384.28139999999973 AuxInfo=1/0/N:28,26,27,24,25,15,21,20,17,23,22,14,18,12,11,16,19,13,9,10,8,7,5,6,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,13.3,16.3,17.3,19.2,20.2,21.2,24.1/rA:46SOOOOO1NN2N2N2CCCCCC3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s3;s4s11;s2s7s11;s2s12;s5s14;s7s9;s7s8;s8s16;s1s10s18;s9s10;s1;s6s21;s22;s23;s23;s24;s25;s26s27;s11;s13;s12;s14;s15;s15;s3;s4;s17;s5;s20;s21;s21;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.303023 0.000000 8.439719 3.022919 0.000000 8.870206 3.660177 2.659160 0.000000 8.910268 2.917369 5.370702 4.702460 0.000000 3.044422 8.630907 9.202260 8.988836 10.034209 0.000000 5.051078 2.395686 3.708159 4.539378 4.808578 6.473304 0.000000 3.335506 4.152754 6.007673 6.470547 5.693710 5.349227 2.303770 0.000000 4.669349 4.540313 4.177373 5.213136 7.088802 5.470790 2.492665 3.648563 0.000000 2.761347 6.462058 6.610974 7.330170 8.682634 3.542054 4.093668 3.765164 2.447935 0.000000 7.166450 2.407875 1.458428 2.415144 4.831894 7.869530 2.515996 4.747997 3.185007 5.506476 0.000000 7.626191 2.429458 2.465033 1.463277 3.887381 8.070063 3.156535 5.045750 4.262433 6.310828 1.551606 0.000000 6.522036 1.462055 2.399443 3.654898 4.314339 7.795044 1.493559 3.728963 3.174894 5.274336 1.540164 2.413680 0.000000 8.056561 1.505274 3.011238 2.523940 2.475813 8.917810 3.325011 5.042979 5.144115 7.120077 2.433435 1.549687 2.422974 0.000000 8.146634 2.446116 4.526840 3.489847 1.462167 8.954572 4.002605 5.100064 6.041860 7.676132 3.771004 2.608262 3.565997 1.529968 0.000000 4.108986 3.750209 4.337493 5.192008 6.128946 5.389745 1.401451 2.337365 1.362888 2.715344 3.138058 3.961418 2.600047 4.519447 5.197488 0.000000 4.623151 2.822446 4.943561 5.477660 4.541826 6.394664 1.408949 1.344027 3.582277 4.501880 3.761984 4.019218 2.583197 3.808248 3.987852 2.245223 0.000000 2.806192 4.575449 5.702284 6.317198 6.550573 4.555210 2.253532 1.405035 2.491101 2.399918 4.442327 5.006471 3.716412 5.389176 5.730918 1.433437 2.169395 0.000000 1.810053 5.944800 6.718448 7.313791 7.920376 3.491724 3.574718 2.591431 2.859433 1.361379 5.490816 6.116797 4.968421 6.686514 7.034082 2.418142 3.575355 1.418748 0.000000 4.034664 5.836049 5.476931 6.374194 8.278219 4.581240 3.626756 4.106498 1.363370 1.369886 4.506077 5.485402 4.507367 6.426173 7.208268 2.265224 4.444137 2.725236 2.355616 0.000000 1.874468 8.734722 9.381975 9.829331 10.519204 2.448072 6.379113 5.041534 5.289808 2.884539 8.171216 8.737241 7.767647 9.405303 9.621632 5.187709 6.236846 4.175838 2.807816 4.231754 0.000000 2.866636 9.205594 9.696657 9.783516 10.822097 1.260418 6.918154 5.732193 5.705922 3.434757 8.431710 8.825308 8.264334 9.650356 9.793968 5.721595 6.858327 4.840130 3.546232 4.624104 1.536594 0.000000 4.259678 10.596125 10.855837 10.943354 12.268598 2.411670 8.294453 7.214515 6.834090 4.553067 9.649555 10.084773 9.587936 11.005185 11.195996 7.036009 8.321432 6.258955 4.918023 5.627513 2.593421 1.504984 0.000000 4.838566 11.388234 11.554406 11.905566 13.238757 3.705312 9.022773 7.950726 7.427667 5.066642 10.431042 11.025253 10.300715 11.923256 12.210512 7.711731 9.078349 6.950157 5.541267 6.133957 2.980531 2.570568 1.421699 0.000000 5.360598 11.284769 11.449523 11.249874 12.792620 2.831872 9.079788 8.094773 7.617696 5.536975 10.225382 10.513853 10.322804 11.523684 11.645916 7.863794 9.141607 7.169293 5.924284 6.468676 3.888322 2.509253 1.422262 2.452486 0.000000 6.245928 12.711820 12.723881 13.038977 14.575343 4.867554 10.354153 9.350023 8.639116 6.348860 11.639114 12.236619 11.593355 13.202326 13.509005 9.021686 10.460501 8.324384 6.917312 7.314626 4.391302 3.855977 2.457265 1.411321 2.827063 0.000000 6.655937 12.618102 12.628871 12.443455 14.169788 4.239375 10.402736 9.470672 8.802912 6.729584 11.455060 11.777703 11.612202 12.841830 12.999737 9.151117 10.513631 8.506612 7.226248 7.597584 5.049540 3.813861 2.457063 2.829228 1.408267 2.450942 0.000000 7.034107 13.282822 13.227977 13.291347 15.009661 5.083084 10.985203 10.035401 9.265579 7.081846 12.114294 12.585717 12.200401 13.629551 13.875479 9.673769 11.114831 9.020481 7.657747 7.974904 5.254005 4.341998 2.837930 2.448210 2.446457 1.414288 1.416463 0.000000 6.663972 3.351831 2.125236 2.903330 5.762965 7.122739 2.651543 4.715073 2.398420 4.723951 1.103592 2.233346 2.213752 3.409511 4.595594 2.738565 3.993179 4.099441 4.922074 3.624331 7.464030 7.647173 8.785359 9.548940 9.335335 10.711506 10.521756 11.161309 0.000000 6.886313 2.091482 2.478372 4.406591 4.993115 8.395307 2.137700 4.222689 3.414879 5.534654 2.195709 3.349337 1.102517 3.247218 4.462466 3.016788 3.153632 4.143218 5.317671 4.709217 8.081095 8.725710 10.010786 10.593259 10.843011 11.876931 12.099445 12.578775 2.762841 0.000000 6.944759 2.963194 3.409003 2.133087 4.117908 7.169575 3.064023 4.571087 4.068353 5.803161 2.199332 1.109462 2.861530 2.208204 2.695988 3.674436 3.749969 4.516195 5.543149 5.138038 8.037297 8.009521 9.275687 10.295680 9.637117 11.503016 10.917207 11.789478 2.468668 3.919042 0.000000 9.092924 2.110253 2.947309 2.596218 2.699342 9.968469 4.218374 6.051250 5.914187 8.035025 2.913474 2.191398 3.054948 1.105606 2.183082 5.413192 4.770886 6.376954 7.673145 7.239437 10.419360 10.683078 12.016500 12.907986 12.533216 14.173437 13.832362 14.606261 3.970804 3.619120 3.082923 0.000000 7.199606 2.686554 4.938159 3.951663 2.136000 7.993372 3.555626 4.255692 5.600913 6.955378 3.897477 2.842643 3.555546 2.172119 1.111747 4.635653 3.310865 4.952636 6.213252 6.648877 8.702330 8.851802 10.272244 11.312112 10.721454 12.619564 12.091541 12.978938 4.530962 4.542761 2.522307 3.098030 0.000000 8.875661 3.420730 4.982212 3.358410 2.048385 9.373520 4.899838 5.992686 6.714595 8.347718 4.310509 2.897628 4.429710 2.176045 1.105381 5.985782 4.963321 6.543688 7.772637 7.847221 10.272705 10.300739 11.658766 12.743831 11.988059 14.001246 13.316069 14.268303 5.072172 5.354520 2.915790 2.549708 1.802202 0.000000 9.102023 3.636469 0.994430 2.102583 5.578934 9.599513 4.462949 6.724863 4.812798 7.219311 1.992218 2.483075 3.215755 3.208386 4.657902 5.050911 5.670183 6.406380 7.380952 6.056095 9.984426 10.170212 11.288347 12.046271 11.776833 13.174131 12.928659 13.589445 2.531800 3.444686 3.452690 2.985439 5.167090 4.894973 0.000000 9.307601 4.193108 3.621457 0.987621 4.617714 9.261022 5.173424 6.910386 5.965737 7.936826 3.299852 2.039208 4.407184 2.840015 3.397987 5.854620 5.947877 6.856879 7.849860 7.070060 10.292770 10.147659 11.307594 12.348042 11.521118 13.469467 12.715950 13.643200 3.758702 5.238668 2.392389 2.894939 3.890691 2.959692 3.033368 0.000000 5.492426 2.529858 5.185687 5.605481 3.732457 7.305565 2.178609 2.161009 4.573867 5.583463 4.135229 4.158756 2.858491 3.540341 3.479737 3.277122 1.085707 3.227441 4.611747 5.510179 7.193128 7.815138 9.297166 10.074723 10.092987 11.464967 11.479000 12.109536 4.607742 3.404153 4.003703 4.430246 2.885608 4.524530 5.881797 5.989157 0.000000 8.532689 2.485907 5.233831 5.059810 0.991766 9.934014 4.386165 5.230485 6.780615 8.352987 4.717262 4.071120 3.912859 2.596546 2.004653 5.758207 4.035222 6.147906 7.551930 7.975275 10.189049 10.627175 12.092643 12.984043 12.719239 14.345259 14.104310 14.867593 5.662496 4.449438 4.362926 2.863440 2.454267 2.872071 5.607647 5.153479 3.131470 0.000000 4.857411 6.622215 5.796301 6.750456 9.133606 5.000444 4.554527 5.198965 2.094874 2.096487 5.005197 6.055137 5.233861 7.127921 8.012823 3.260759 5.485109 3.817887 3.322667 1.093192 4.685182 4.941228 5.694497 6.085972 6.463197 7.126660 7.452217 7.751402 4.015433 5.353649 5.770605 7.861487 7.522765 8.586622 6.292008 7.473288 6.535412 8.862347 0.000000 2.433448 8.584969 8.936837 9.607149 10.622035 3.070463 6.190805 5.185979 4.768677 2.338393 7.830201 8.566257 7.483814 9.303531 9.694372 4.897274 6.259316 4.115089 2.708123 3.585486 1.106628 2.159989 2.936078 3.047525 4.262479 4.400378 5.313282 5.371396 7.059999 7.689174 7.965723 10.262736 8.856221 10.370902 9.556805 10.155129 7.275674 10.257970 3.886613 0.000000 2.420817 9.582920 10.353680 10.869214 11.313091 3.237435 7.244550 5.726725 6.269625 3.875899 9.157569 9.736774 8.655177 10.325307 10.494232 6.106569 6.982907 5.009265 3.702716 5.221304 1.102255 2.201279 2.828394 2.842997 4.170729 4.175098 5.168722 5.172330 8.486456 8.914814 9.045415 11.342580 9.552885 11.178142 10.992817 11.332610 7.883722 10.939570 5.648459 1.805659 0.000000 4.446343 11.082174 11.309656 11.882099 13.040093 4.061941 8.690687 7.581659 7.136838 4.739168 10.227736 10.928647 9.973875 11.744154 12.083491 7.384210 8.721450 6.592336 5.177606 5.849589 2.614520 2.813458 2.191626 1.094871 3.451079 2.166687 3.923982 3.434071 9.384369 10.171838 10.267494 12.713029 11.203213 12.698890 11.876292 12.387166 9.713566 12.707636 5.849163 2.511492 2.291121 0.000000 5.359548 10.851489 11.084832 10.655105 12.181842 2.467794 8.753448 7.801201 7.447739 5.557368 9.816096 9.957370 9.974635 10.973961 11.008975 7.622595 8.793009 6.951982 5.838480 6.423489 4.190971 2.667542 2.164542 3.433662 1.095024 3.921765 2.189596 3.449247 8.960435 10.589861 9.024437 11.990712 10.077518 11.278175 11.354441 10.848899 9.701858 12.179797 6.499529 4.663106 4.631057 4.343185 0.000000 6.878557 13.384937 13.345408 13.824568 15.351113 5.837059 11.004703 10.011325 9.238530 6.952747 12.317541 13.007713 12.226421 13.952569 14.316219 9.657200 11.124426 8.974265 7.556228 7.893286 5.020941 4.743036 3.448960 2.175900 3.922417 1.095363 3.443508 2.178945 11.388482 12.427880 12.324246 14.904513 13.443480 14.852775 13.832059 14.302444 12.133629 15.071600 7.652138 4.912264 4.665436 2.490773 5.017099 0.000000 7.530128 13.228482 13.186996 12.816472 14.663370 4.891585 11.087412 10.211415 9.511213 7.563173 12.009969 12.235371 12.260143 13.344267 13.455324 9.872719 11.214130 9.273741 8.054049 8.356368 6.019832 4.682638 3.448976 3.924603 2.173887 3.443270 1.095376 2.181056 11.072816 12.805108 11.341678 14.326834 12.554384 13.691003 13.417666 13.023790 12.158210 14.663907 8.186607 6.314616 6.183316 5.019343 2.528399 4.348165 0.000000 8.116941 14.336170 14.190372 14.246465 16.077337 6.154725 12.042551 11.126963 10.260902 8.113443 13.107012 13.587437 13.234397 14.664635 14.926147 10.719977 12.199066 10.098250 8.732516 8.958046 6.322526 5.437665 3.933686 3.440369 3.439070 2.179382 2.182243 1.095757 12.132576 13.599450 12.796984 15.629802 14.038252 15.298128 14.529550 14.593470 13.198493 15.945235 8.665087 6.401054 6.188613 4.335761 4.358381 2.509040 2.512829 0.000000 C18H18N4O5S 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 0 384.28139999999973 AuxInfo=1/0/N:28,26,27,24,25,15,21,20,17,23,22,14,18,12,11,16,19,13,9,10,8,7,5,6,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,13.3,16.3,17.3,19.2,20.2,21.2,24.1/rA:46SOOOOO1NN2N2N2CCCCCC3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s3;s4s11;s2s7s11;s2s12;s5s14;s7s9;s7s8;s8s16;s1s10s18;s9s10;s1;s6s21;s22;s23;s23;s24;s25;s26s27;s11;s13;s12;s14;s15;s15;s3;s4;s17;s5;s20;s21;s21;s24;s25;s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3918906 0.0583827 0.0564434 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= 21736 NPrTT= 111326 LenC2= 15991 LenP2D= 48483. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 324 RedAO= T EigKep= 1.01D-03 NBF= 324 NBsUse= 324 1.00D-06 EigRej= -1.00D+00 NBFU= 324 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= 297 298 298 298 299 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1687.77070776638 -1687.68368552305 0.087022243325 -1688.07593405844 -0.392248535384 -1688.01364537594 0.062288682499 -1688.14850068584 -0.134855309898 -1688.16318703849 -0.014686352657 -1688.16472829999 -0.001541261496 -1688.16488312460 -0.000154824605 -1688.16491889596 -0.000035771360 -1688.16493331628 -0.000014420320 -1688.16493743557 -0.000004119298 -1688.16493439095 0.000003044627 -1688.16493918757 -0.000004796627 -1688.16493938780 -0.000000200231 -1688.16493939330 -0.000000005495 -1688.16493939371 -0.000000000411 -1688.16493939385 -0.000000000136 -1688.16493939381 0.000000000034 -1688.16493939 18 1.681266401332e+03 -9.219932077992e+03 3.220144622022e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 337990 IEndB= 337990 NGot= 402653184 MDV= 402437135 LenX= 402437135 LenY= 402331718 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 402652396 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= 610000000 NMat= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 2.30D-14 1.00D-09 XBig12= 7.40D+02 1.44D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 2.30D-14 1.00D-09 XBig12= 2.87D+02 2.51D+00. 138 vectors produced by pass 2 Test12= 2.30D-14 1.00D-09 XBig12= 1.13D+00 9.11D-02. 138 vectors produced by pass 3 Test12= 2.30D-14 1.00D-09 XBig12= 8.46D-04 2.09D-03. 117 vectors produced by pass 4 Test12= 2.30D-14 1.00D-09 XBig12= 2.12D-07 3.91D-05. 19 vectors produced by pass 5 Test12= 2.30D-14 1.00D-09 XBig12= 2.59D-11 3.90D-07. 3 vectors produced by pass 6 Test12= 2.30D-14 1.00D-09 XBig12= 3.70D-15 6.06D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 691 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 263.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 388.491 -15.902 211.743 14.797 -3.529 189.896 639.358 -25.144 430.948 45.240 -27.801 370.480 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7925.700S 2017-09-25T04:34:42.000+02:00 -88.10688 -18.80593 -18.80224 -18.77254 -18.77142 -18.76139 -14.08353 -14.02375 -14.01809 -14.01594 -10.02259 -9.99944 -9.99484 -9.99208 -9.99106 -9.98362 -9.97797 -9.97777 -9.97688 -9.96682 -9.95644 -9.93979 -9.93162 -9.92850 -9.92718 -9.92466 -9.92270 -9.92085 -7.70779 -5.73103 -5.72550 -5.71748 -0.99762 -0.97583 -0.96194 -0.95818 -0.94227 -0.93658 -0.91426 -0.85287 -0.82390 -0.79445 -0.74987 -0.73645 -0.72224 -0.71734 -0.70222 -0.69230 -0.65493 -0.64237 -0.60986 -0.60712 -0.58010 -0.57590 -0.56788 -0.55838 -0.53716 -0.52222 -0.51512 -0.50657 -0.48834 -0.48383 -0.47547 -0.46822 -0.45918 -0.44519 -0.43954 -0.43294 -0.43136 -0.42778 -0.41699 -0.41590 -0.40591 -0.40240 -0.39715 -0.39462 -0.39016 -0.38495 -0.37475 -0.37257 -0.36211 -0.35564 -0.34855 -0.34058 -0.32970 -0.32401 -0.32183 -0.31959 -0.31410 -0.30148 -0.29907 -0.29297 -0.27617 -0.26429 -0.25650 -0.25488 -0.25137 -0.24561 -0.24264 -0.24186 -0.23665 -0.23048 -0.21497 -0.21236 -0.20644 -0.10209 -0.08689 -0.05913 -0.05415 -0.02783 -0.01918 -0.01608 -0.00249 0.01628 0.02461 0.04712 0.05311 0.06274 0.07335 0.08182 0.08509 0.09097 0.09327 0.09803 0.10049 0.10532 0.11317 0.11583 0.11948 0.12084 0.12692 0.13164 0.13701 0.14018 0.14458 0.14959 0.15252 0.15441 0.16130 0.16569 0.16979 0.17962 0.18296 0.19407 0.19774 0.20305 0.20721 0.20878 0.21161 0.22111 0.22658 0.23160 0.24046 0.24630 0.24834 0.25614 0.26172 0.26334 0.27076 0.27256 0.28096 0.29123 0.29372 0.30044 0.30269 0.30592 0.30952 0.31697 0.32039 0.32505 0.32847 0.33340 0.33614 0.34389 0.34719 0.35062 0.35753 0.36047 0.36243 0.36405 0.36905 0.37266 0.38033 0.38673 0.38878 0.39219 0.39790 0.39936 0.40570 0.40847 0.40982 0.41289 0.42051 0.43293 0.44197 0.44651 0.45258 0.45813 0.46034 0.46604 0.47052 0.47608 0.48719 0.50154 0.50615 0.51890 0.52338 0.54259 0.56137 0.56703 0.57516 0.58015 0.59718 0.60256 0.60786 0.61155 0.61731 0.62157 0.63524 0.63838 0.65421 0.65611 0.66749 0.67289 0.68318 0.69081 0.69477 0.71624 0.72515 0.72880 0.74609 0.74992 0.75373 0.77647 0.79113 0.79873 0.80056 0.81707 0.82343 0.83312 0.85061 0.85509 0.86721 0.87368 0.88733 0.89466 0.90049 0.91832 0.92539 0.93040 0.93431 0.95095 0.96033 0.97134 0.98401 0.98665 1.00308 1.00911 1.02666 1.02969 1.04020 1.05588 1.05968 1.07422 1.09696 1.09848 1.10421 1.11264 1.12540 1.13898 1.15592 1.16361 1.17717 1.18804 1.21885 1.23799 1.26222 1.26414 1.27025 1.31449 1.33731 1.39030 1.40749 1.43481 1.46143 1.47093 1.52126 1.63881 1.66994 1.67170 1.72992 1.82134 5.12608 5.14166 5.25909 7.50453 22.28008 22.34529 22.39272 22.44796 22.48240 22.48862 22.49811 22.53767 22.54431 22.57401 22.58322 22.59551 22.59809 22.61865 22.65976 22.66847 22.71439 22.75752 31.47372 31.50660 31.51998 31.54658 41.46596 41.47819 41.51495 41.53816 41.54695 191.76899 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 S O 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 H H H H H H H H H H H H H H H H H H 0.324148 -0.291822 -0.448223 -0.462080 -0.427503 -0.195915 -0.214179 -0.045119 -0.031453 -0.010741 -0.150411 -0.196767 -0.052745 -0.071826 -0.321361 0.121789 -0.200670 0.099895 -0.320772 -0.377650 -0.844692 0.216901 0.297611 -0.332865 -0.342334 -0.242731 -0.224822 -0.220849 0.310224 0.303163 0.231281 0.266268 0.202003 0.208273 0.375566 0.365096 0.287507 0.354109 0.250245 0.314276 0.274570 0.244486 0.277893 0.232466 0.234861 0.234899 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 S O 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 0.324148 -0.291822 -0.072656 -0.096984 -0.073394 -0.195915 -0.214179 -0.045119 -0.031453 -0.010741 0.159813 0.034514 0.250418 0.194442 0.088915 0.121789 0.086838 0.099895 -0.320772 -0.127406 -0.255845 0.216901 0.297611 -0.088379 -0.064441 -0.010265 0.010039 0.014050 0.00000 -9.38735650e-01 1.19965773e+00 9.65315823e-02 3.88490714e+02 -1.59023489e+01 2.11743455e+02 1.47972400e+01 -3.52949960e+00 1.89896490e+02 -14.6241 -7.2518 -2.9424 0.0006 0.0009 0.0016 1.0848 7.4988 16.4322 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -12.6106 6.7511 16.3520 24.1029 29.5886 43.2225 53.6097 82.1558 89.1950 100.9185 123.1150 138.7497 149.9983 170.2032 181.6744 185.3740 198.7284 233.1449 246.4900 256.3468 265.2715 276.9776 304.5916 306.0984 322.6026 351.4477 375.2710 392.2143 400.0731 414.1776 422.4350 430.4584 449.6494 493.7657 535.1260 540.2479 550.2274 568.7289 603.9391 612.2074 623.1720 631.5937 638.2148 662.1389 674.5367 695.9504 732.4112 742.0158 758.0643 772.2042 780.2214 789.1043 791.7446 821.4827 854.3699 857.6189 876.8009 890.1237 907.9786 921.3724 929.1020 950.9310 971.3743 985.6086 989.6462 990.8900 999.4915 1007.8592 1010.6464 1025.2516 1026.9934 1049.5133 1066.6963 1086.4252 1092.8306 1103.7808 1120.3720 1161.9105 1166.3555 1173.4870 1177.9193 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