Gaussian 09 GINC-KIMIK2125 CBGUSER 000071954 EM64L-G09RevD.01 8-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 258.20939999999985 1 1 AuxInfo=1/0/N:5,6,7,21,18,19,20,16,17,14,15,12,13,3,4,9,11,10,8,2,1/E:(1,2,3)(6,7)(8,9)(10,11)(12,13)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.3,18.3,20.4/rA:47ON4CCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s2;s2;s1;s8;s8;s9;s10;s10;s11;s11;s12;s13;s16s17;s14;s15;s19s20;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s9;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18679.inp" -scrdir="/scratch/" chk=000071954.chk nprocshared=8 mem=31GB #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 000071954 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 4 8 3 5 6 7 4 22 23 24 25 26 27 28 29 30 31 32 33 34 9 10 35 11 36 37 12 13 14 15 16 38 17 39 19 40 20 41 18 42 18 43 44 21 45 21 46 47 1.4214 1.4212 1.5218 1.5219 1.5219 1.5218 1.516 1.0966 1.0968 1.0944 1.0853 1.094 1.0951 1.0928 1.0941 1.0942 1.0941 1.094 1.0926 1.0951 1.5376 1.5124 1.0993 1.5078 1.0988 1.0986 1.3846 1.3847 1.3868 1.3868 1.395 1.0862 1.3949 1.0861 1.395 1.0863 1.3948 1.0863 1.3949 1.0862 1.3947 1.0861 1.0861 1.3949 1.086 1.3949 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 3 3 3 5 5 6 2 2 2 4 4 22 1 1 1 3 3 24 2 2 2 26 26 27 2 2 2 29 29 30 2 2 2 32 32 33 1 1 1 9 9 10 8 8 8 11 11 36 8 8 12 9 9 14 10 10 16 10 10 17 11 11 19 11 11 20 12 12 18 13 13 18 16 16 17 14 14 21 15 15 21 19 19 20 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 8 5 6 7 6 7 7 4 22 23 22 23 23 3 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 9 10 35 10 35 35 11 36 37 36 37 37 12 13 13 14 15 15 16 38 38 17 39 39 19 40 40 20 41 41 18 42 42 18 43 43 17 44 44 21 45 45 21 46 46 20 47 47 111.5311 109.4708 109.4548 109.485 109.4686 109.4725 109.4755 109.2747 108.4426 108.3974 111.3886 111.3136 107.9316 109.563 105.9627 112.9219 110.4775 110.1162 107.7064 108.8189 107.8802 110.3798 109.7916 111.5819 108.3163 108.3473 108.7275 108.3853 110.3934 110.5563 110.3632 108.8619 110.5136 107.8892 111.5461 109.7563 108.2016 109.027 108.3291 108.0083 113.3454 109.1004 108.8968 113.4875 110.1407 110.133 109.0474 108.1876 105.5184 119.2583 119.2537 121.488 119.4161 119.4218 121.1621 119.2492 122.5072 118.2094 119.2573 121.2381 119.5045 119.416 121.165 119.419 119.4262 121.135 119.4385 120.0031 120.0126 119.9826 120.0002 119.9992 120.0005 120.0022 119.9885 120.0092 120.0013 120.0033 119.9954 119.9965 120.0101 119.9934 119.9979 120.0009 120.0011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 4 4 4 5 5 5 6 6 6 7 7 7 3 3 3 6 6 6 7 7 7 3 3 3 5 5 5 7 7 7 3 3 3 5 5 5 6 6 6 2 2 2 22 22 22 23 23 23 1 1 1 10 10 10 35 35 35 1 1 9 9 35 35 8 8 36 36 37 37 8 8 13 13 8 8 12 12 9 9 15 15 9 9 14 14 10 10 38 38 10 10 39 39 11 11 40 40 11 11 41 41 12 12 42 42 13 13 43 43 14 14 45 45 15 15 46 46 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 4 4 4 8 8 8 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 3 24 25 9 10 35 4 22 23 4 22 23 4 22 23 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 1 24 25 1 24 25 1 24 25 11 36 37 11 36 37 11 36 37 12 13 12 13 12 13 14 15 14 15 14 15 16 38 16 38 17 39 17 39 19 40 19 40 20 41 20 41 18 42 18 42 18 43 18 43 21 45 21 45 21 46 21 46 17 44 17 44 16 44 16 44 20 47 20 47 19 47 19 47 179.998 60.8014 -56.8709 -176.2416 59.9911 -57.8125 58.7611 -179.6458 -62.7127 178.7476 -59.6593 57.2738 -61.2487 60.3444 177.2775 49.2184 168.2847 -73.544 -70.7597 48.3066 166.4779 169.2359 -71.6978 46.4735 59.9702 179.9755 -60.0335 179.9581 -60.0366 59.9544 -60.0393 59.966 179.957 -48.2753 74.5575 -167.3286 -168.2841 -45.4512 72.6626 71.7157 -165.4514 -47.3376 -178.4402 -62.0649 56.7855 61.765 178.1403 -63.0093 -58.7485 57.6268 176.4772 76.2253 -46.3482 -162.3227 -163.034 74.3924 -41.5821 -41.5169 -164.0904 79.9351 31.1212 -148.8722 -90.0131 89.9935 148.3557 -31.6377 -90.0185 90.0028 33.1572 -146.8215 147.4475 -32.5312 -179.9935 2.1714 -0.0003 -177.8353 -179.9986 -0.1258 0.0081 179.8809 -179.9889 0.0799 -0.0106 -179.9418 -179.9998 -0.1829 0.0219 179.8387 -0.0123 -179.5356 177.9159 -1.6074 -0.0034 179.9326 -179.8784 0.0576 -0.0005 -179.9726 179.932 -0.0402 -0.0221 179.9383 -179.8421 0.1184 0.017 -179.8779 179.5404 -0.3544 -0.0091 179.8858 -179.9451 -0.0503 0.0 -179.9703 179.9721 0.0018 0.0114 179.9817 -179.9491 0.0212 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 263 282 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 47 47 47 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= 15931 NPrTT= 79920 LenC2= 13960 LenP2D= 43534. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 9.34D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 263 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00045 0.00217 0.00246 0.00274 0.00325 0.00371 0.00393 0.00463 0.00787 0.01458 0.01585 0.01616 0.02141 0.02156 0.02157 0.02157 0.02157 0.02159 0.02163 0.02167 0.02179 0.02182 0.02191 0.02209 0.02216 0.02238 0.02250 0.02291 0.03512 0.04341 0.04627 0.04845 0.04874 0.05084 0.05249 0.05461 0.05569 0.05604 0.05703 0.05774 0.05775 0.05814 0.05845 0.05983 0.06106 0.08592 0.08703 0.09184 0.11049 0.12513 0.12897 0.13275 0.14445 0.14810 0.15545 0.15896 0.15953 0.15978 0.15992 0.15996 0.15997 0.15998 0.15998 0.15999 0.16001 0.16001 0.16005 0.16030 0.16037 0.16068 0.16084 0.16213 0.16760 0.18638 0.19411 0.21364 0.21994 0.22000 0.22008 0.22044 0.22558 0.23374 0.23555 0.24694 0.25518 0.26470 0.27860 0.29170 0.30215 0.30252 0.30604 0.31078 0.31178 0.31918 0.33606 0.33777 0.33873 0.34043 0.34074 0.34180 0.34220 0.34261 0.34314 0.34339 0.34349 0.34368 0.34423 0.34514 0.34679 0.34976 0.35145 0.35241 0.35261 0.35264 0.35265 0.35269 0.35272 0.35276 0.35276 0.35398 0.35596 0.40220 0.42356 0.42417 0.42923 0.43006 0.43934 0.46337 0.46486 0.46520 0.46700 0.47401 0.47769 0.47892 0.48788 RFO step: Lambda=-1.61731280D-08. 1 2 3 0.00248918 0.00000282 0.00000000 0.00000147 0.00000001 0.00000001 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 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 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 2.74924 2.83173 2.92339 2.88710 2.89212 2.88887 2.90677 2.08528 2.08445 2.10042 2.09917 2.07986 2.08043 2.07690 2.07955 2.08022 2.07953 2.07966 2.07652 2.08040 2.92437 2.87679 2.10174 2.87583 2.08913 2.09026 2.68292 2.67724 2.67884 2.68163 2.66708 2.07208 2.67247 2.07440 2.67124 2.07235 2.67069 2.07487 2.67583 2.07028 2.67103 2.06971 2.06963 2.67267 2.07107 2.67287 2.07041 2.07019 1.98218 1.93122 1.88179 1.93454 1.90210 1.91419 1.89921 2.02048 1.86732 1.86953 1.89887 1.91014 1.89380 1.77481 1.93100 1.93422 1.95421 1.97136 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-0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00001 0.00004 -0.00003 0.00002 0.00000 -0.00004 0.00001 -0.00004 2.74909 2.83187 2.92339 2.88706 2.89206 2.88893 2.90678 2.08527 2.08446 2.10042 2.09922 2.07987 2.08043 2.07692 2.07955 2.08022 2.07951 2.07963 2.07653 2.08039 2.92436 2.87673 2.10171 2.87582 2.08913 2.09027 2.68290 2.67727 2.67883 2.68162 2.66707 2.07209 2.67245 2.07440 2.67121 2.07235 2.67067 2.07487 2.67580 2.07027 2.67104 2.06970 2.06963 2.67266 2.07107 2.67286 2.07041 2.07018 1.98211 1.93128 1.88185 1.93440 1.90210 1.91415 1.89925 2.02034 1.86735 1.86950 1.89889 1.91023 1.89385 1.77496 1.93101 1.93430 1.95410 1.97129 1.89645 1.90142 1.90049 1.91052 1.91919 1.91809 1.91396 1.90174 1.90593 1.90341 1.91874 1.91540 1.91842 1.90075 1.91302 1.90013 1.91517 1.91908 1.91553 1.83472 1.93530 1.88152 1.99000 1.90302 1.91502 1.97405 1.89010 1.86450 1.93494 1.93078 1.86480 2.10254 2.10137 2.07920 2.11143 2.10207 2.06967 2.10150 2.08610 2.09559 2.10377 2.09043 2.08887 2.10833 2.08274 2.09204 2.10907 2.08905 2.08479 2.09691 2.09418 2.09202 2.09457 2.09401 2.09460 2.09036 2.09664 2.09616 2.09682 2.09364 2.09261 2.09565 2.09320 2.09418 2.08681 2.09874 2.09749 2.96880 0.89038 -1.21450 -3.00028 1.12449 -0.97209 0.98965 3.10911 -1.14610 3.06834 -1.09540 0.93258 -1.13783 0.98162 3.00960 0.93773 3.03089 -1.16009 -1.12867 0.96449 3.05670 3.07706 -1.11296 0.97925 1.01504 3.11108 -1.07544 3.11221 -1.07493 1.02173 -1.08425 1.01179 3.10845 -0.97968 1.11568 -3.07209 -3.11716 -1.02180 1.07361 1.08682 -3.10101 -1.00559 3.02246 -1.19881 0.94878 0.91999 2.98191 -1.15369 -1.14672 0.91520 3.06278 1.10943 -1.04238 -3.04536 -3.05061 1.08077 -0.92222 -0.90393 -3.05574 1.22445 0.92195 -2.23224 -1.14461 1.98438 2.99845 -0.15574 -1.72590 1.40925 0.40095 -2.74709 2.46649 -0.68154 3.12472 -0.01570 -0.00443 3.13833 -3.11805 0.00652 0.01111 3.13568 3.13320 -0.02108 -0.00207 3.12684 -3.12964 0.03710 0.00566 -3.11078 -0.00318 -3.13166 3.13724 0.00876 -0.01019 3.12788 -3.13477 0.00329 -0.00335 3.12176 -3.13219 -0.00708 -0.00384 -3.12695 3.11266 -0.01045 0.00418 -3.12998 3.13268 -0.00149 0.00246 3.13663 -3.13560 -0.00144 0.00521 3.12888 -3.11991 0.00376 -0.00165 -3.12533 3.12144 -0.00224 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000005 0.008316 0.002490 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.922383e-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 1 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 4 8 3 5 6 7 4 22 23 24 25 26 27 28 29 30 31 32 33 34 9 10 35 11 36 37 12 13 14 15 16 38 17 39 19 40 20 41 18 42 18 43 44 21 45 21 46 47 1.4548 1.4985 1.547 1.5278 1.5304 1.5287 1.5382 1.1035 1.103 1.1115 1.1108 1.1006 1.1009 1.099 1.1005 1.1008 1.1004 1.1005 1.0988 1.1009 1.5475 1.5223 1.1122 1.5218 1.1055 1.1061 1.4197 1.4167 1.4176 1.4191 1.4114 1.0965 1.4142 1.0977 1.4136 1.0966 1.4133 1.098 1.416 1.0955 1.4134 1.0952 1.0952 1.4143 1.096 1.4144 1.0956 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 3 3 3 5 5 6 2 2 2 4 4 22 1 1 1 3 3 24 2 2 2 26 26 27 2 2 2 29 29 30 2 2 2 32 32 33 1 1 1 9 9 10 8 8 8 11 11 36 8 8 12 9 9 14 10 10 16 10 10 17 11 11 19 11 11 20 12 12 18 13 13 18 16 16 17 14 14 21 15 15 21 19 19 20 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 8 5 6 7 6 7 7 4 22 23 22 23 23 3 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 9 10 35 10 35 35 11 36 37 36 37 37 12 13 13 14 15 15 16 38 38 17 39 39 19 40 40 20 41 41 18 42 42 18 43 43 17 44 44 21 45 45 21 46 46 20 47 47 113.5707 110.6505 107.8184 110.8408 108.9822 109.6748 108.8165 115.765 106.9898 107.1162 108.7974 109.4427 108.5069 101.6889 110.6384 110.8227 111.9677 112.9509 108.6621 108.944 108.8912 109.4573 109.9609 109.9038 109.6622 108.9622 109.1989 109.0588 109.9369 109.7442 109.917 108.9044 109.6125 108.87 109.7336 109.9537 109.7467 105.1208 110.8863 107.8063 114.0198 109.0307 109.7214 113.101 108.2965 106.8283 110.8634 110.6279 106.8448 120.4649 120.4012 119.1301 120.9775 120.4386 118.5829 120.4065 119.5258 120.0676 120.5371 119.774 119.6817 120.798 119.3339 119.8641 120.8416 119.694 119.4488 120.1445 119.988 119.8632 120.01 119.9779 120.0119 119.7687 120.1283 120.1017 120.1393 119.9564 119.8976 120.0717 119.9317 119.9882 119.5654 120.2492 120.1774 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 4 4 4 5 5 5 6 6 6 7 7 7 3 3 3 6 6 6 7 7 7 3 3 3 5 5 5 7 7 7 3 3 3 5 5 5 6 6 6 2 2 2 22 22 22 23 23 23 1 1 1 10 10 10 35 35 35 1 1 9 9 35 35 8 8 36 36 37 37 8 8 13 13 8 8 12 12 9 9 15 15 9 9 14 14 10 10 38 38 10 10 39 39 11 11 40 40 11 11 41 41 12 12 42 42 13 13 43 43 14 14 45 45 15 15 46 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 4 4 4 8 8 8 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 3 24 25 9 10 35 4 22 23 4 22 23 4 22 23 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 1 24 25 1 24 25 1 24 25 11 36 37 11 36 37 11 36 37 12 13 12 13 12 13 14 15 14 15 14 15 16 38 16 38 17 39 17 39 19 40 19 40 20 41 20 41 18 42 18 42 18 43 18 43 21 45 21 45 21 46 21 46 17 44 17 44 16 44 16 44 20 47 20 47 19 47 19 169.9545 50.8682 -69.7335 -171.8617 64.4678 -55.6588 56.8142 178.2532 -65.5551 175.9092 -62.6517 53.5399 -65.0872 56.3519 172.5435 53.744 173.6735 -66.4544 -64.6451 55.2844 175.1565 176.3276 -63.7429 56.1292 58.2585 178.3531 -61.5184 178.4108 -61.4946 58.6339 -62.0277 58.0668 178.1953 -56.0183 64.0418 -175.9031 -178.4889 -58.4288 61.6263 62.3818 -177.5581 -57.503 173.2337 -68.6304 54.4293 52.7678 170.9038 -66.0365 -65.6391 52.4968 175.5565 63.5739 -59.714 -174.4774 -174.7762 61.936 -52.8275 -51.7848 -175.0727 70.1639 52.7982 -127.9198 -65.6082 113.6738 171.7773 -8.9406 -98.8817 80.7463 22.9769 -157.3951 141.325 -39.047 179.0377 -0.8968 -0.2534 179.8121 -178.6558 0.3657 0.6357 179.6572 179.5171 -1.2102 -0.1177 179.155 -179.313 2.1294 0.3238 -178.2338 -0.1817 -179.4318 179.7525 0.5025 -0.583 179.2149 -179.6054 0.1925 -0.1927 178.8617 -179.4616 -0.4072 -0.2198 -179.1601 178.3413 -0.599 0.2389 -179.3367 179.4899 -0.0857 0.1411 179.7169 -179.6567 -0.081 0.2991 179.2692 -178.7559 0.2142 -0.0949 -179.0658 178.8448 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 258.20939999999985 AuxInfo=1/0/N:5,6,7,21,18,19,20,16,17,14,15,12,13,3,4,9,11,10,8,2,1/E:(1,2,3)(6,7)(8,9)(10,11)(12,13)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.3,18.3,20.4/rA:47ON4CCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s2;s2;s1;s8;s8;s9;s10;s10;s11;s11;s12;s13;s16s17;s14;s15;s19s20;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s9;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.731733 0.000000 2.400394 1.521820 0.000000 1.421443 2.477365 1.516006 0.000000 4.183935 1.521894 2.485176 2.894044 0.000000 4.884449 1.521949 2.484975 3.822312 2.485247 0.000000 4.224212 1.521812 2.485327 2.920831 2.485195 2.485286 0.000000 1.421213 4.827249 3.683906 2.350144 5.042761 6.128398 5.091016 0.000000 2.410190 6.121839 4.804909 3.697459 6.396133 7.287712 6.485835 1.537626 0.000000 2.378874 5.063652 4.162194 2.785640 5.418671 6.441260 4.863674 1.512388 2.548464 0.000000 3.098831 6.611756 5.281986 4.346743 6.681846 7.671661 7.261253 2.546756 1.507845 3.874283 0.000000 2.727206 4.882063 4.014330 2.980979 5.593588 6.116564 4.448777 2.500242 3.359166 1.384565 4.768673 0.000000 3.608116 5.951469 5.269951 3.809976 6.069200 7.414014 5.601321 2.500305 3.359034 1.384708 4.559530 2.416038 0.000000 3.333992 6.539681 5.135459 4.577721 6.702517 7.368012 7.399267 3.361414 2.500166 4.773561 1.386790 5.430652 5.678345 0.000000 4.173713 7.496976 6.298998 5.239772 7.324770 8.632260 8.138718 3.361349 2.500236 4.563876 1.386788 5.678120 4.881215 2.415929 0.000000 4.091175 5.651039 5.051692 4.110017 6.392005 6.854411 4.862838 3.782067 4.586629 2.397994 6.045316 1.394967 2.789656 6.784656 6.853771 0.000000 4.724259 6.597017 6.097338 4.745787 6.812204 8.033616 5.935616 3.782135 4.586494 2.398159 5.881707 2.789863 1.394902 6.984440 6.209606 2.415904 0.000000 4.917122 6.463640 6.004304 4.869377 6.958307 7.781252 5.600788 4.281392 5.090395 2.769004 6.517024 2.416153 2.415863 7.461592 7.080370 1.394922 1.394693 0.000000 4.536042 7.381789 6.064342 5.633698 7.371089 8.096515 8.400172 4.589377 3.782028 6.051029 2.401945 6.785327 6.854806 1.394955 2.789671 8.144279 8.202202 8.771845 0.000000 5.184505 8.241699 7.076655 6.183571 7.940947 9.261721 9.058124 4.589222 3.782051 5.886904 2.401975 6.984868 6.210410 2.789831 1.394847 8.201840 7.553193 8.449817 2.416032 0.000000 5.334567 8.189630 6.973480 6.354463 7.962446 9.016630 9.176778 5.093471 4.281403 6.522995 2.773558 7.462506 7.081757 2.416116 2.415955 8.772042 8.450468 9.209095 1.394916 1.394907 0.000000 2.695122 2.138777 1.096605 2.171033 3.431001 2.697597 2.703812 4.020193 4.979265 4.330753 5.605887 3.851207 5.557128 5.385407 6.763525 4.813298 6.262409 5.946559 6.410148 7.604691 7.450134 0.000000 2.670763 2.138307 1.096760 2.170218 2.722963 2.677245 3.430368 4.002857 4.917013 4.805154 5.083880 4.821154 5.927945 4.698764 6.084791 5.975361 6.899434 6.919884 5.438162 6.672225 6.387006 1.773700 0.000000 2.018382 2.738736 2.157977 1.094408 2.531947 4.132437 3.335201 2.556030 3.936623 3.167330 4.337066 3.726750 3.897026 4.656156 4.983768 4.801899 4.935311 5.319118 5.540418 5.818283 6.064873 3.077472 2.500382 0.000000 2.097663 2.686676 2.146629 1.085340 3.215612 4.107912 2.513315 2.626652 4.071273 2.421981 4.989348 2.382662 3.318329 5.401251 5.833773 3.266035 4.000246 3.978711 6.543715 6.904894 7.216118 2.525298 3.065265 1.760173 0.000000 4.150456 2.141736 2.619949 3.103751 1.093962 2.797510 3.424058 5.061780 6.263237 5.726729 6.306238 6.032175 6.442331 6.178176 6.910962 6.996159 7.352823 7.601694 6.679986 7.362831 7.255554 3.640075 2.399910 2.608372 3.732816 0.000000 5.260638 2.130477 3.415917 3.936408 1.095140 2.598234 2.793015 6.100466 7.479227 6.375259 7.766060 6.485905 6.940371 7.772962 8.370312 7.153394 7.568000 7.666595 8.391502 8.947465 8.957485 4.237759 3.644345 3.586884 4.117403 1.790921 0.000000 3.969895 2.160749 2.842908 2.655992 1.092839 3.431282 2.624975 4.547751 5.989127 4.791454 6.361316 5.125903 5.249571 6.604538 6.882711 5.857998 5.966648 6.243429 7.336537 7.587724 7.797546 3.812659 3.256015 2.069722 2.788847 1.808466 1.773656 0.000000 5.007148 2.135797 2.697787 4.100984 3.428011 1.094080 2.698752 6.305354 7.371758 6.520296 7.867829 5.980831 7.589912 7.516821 8.946393 6.652590 8.129809 7.708455 8.333580 9.642709 9.364203 2.445814 3.004141 4.655869 4.292673 3.766434 3.618300 4.258968 0.000000 5.798165 2.140755 3.430972 4.611056 2.704462 1.094161 2.703957 6.957593 8.204422 7.162589 8.607678 6.842151 8.016327 8.365314 9.499338 7.444994 8.536720 8.274072 9.066603 10.122218 9.921886 3.694104 3.679392 4.795854 4.756794 3.180182 2.354435 3.633514 1.796800 0.000000 4.983871 2.136274 2.698886 4.088222 2.698534 1.094062 3.428308 6.278367 7.316112 6.830597 7.488430 6.640972 7.846710 7.029423 8.423212 7.531466 8.613477 8.471664 7.597708 8.902855 8.523457 3.036104 2.425322 4.274791 4.620149 2.563096 2.883015 3.744010 1.798492 1.796456 0.000000 4.205828 2.142235 2.613845 3.133353 3.423046 2.806559 1.093988 5.127892 6.403361 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0.24348 0.51976 0.24029 0.51921 0.23739 -13.5860 10.2137 2.2706 17.1480 -66.5111 -74.6735 -113.6712 -31.5617 2.4019 -1.8796 18.4408 10.2785 -28.7192 -31.5617 2.4019 -1.8796 -121.0165 88.2649 -1.6229 -126.4001 127.9956 23.8021 -6.5711 0.9494 19.1813 -19.7702 -5383.3198 -3090.6178 -647.6638 -207.3092 156.8348 -209.1366 -67.5886 4.1833 0.4773 -1106.9027 -1077.3823 -660.7571 20.9798 -43.1770 -20.8831 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.20939999999985 AuxInfo=1/0/N:5,6,7,21,18,19,20,16,17,14,15,12,13,3,4,9,11,10,8,2,1/E:(1,2,3)(6,7)(8,9)(10,11)(12,13)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.3,18.3,20.4/rA:47ON4CCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s2;s2;s1;s8;s8;s9;s10;s10;s11;s11;s12;s13;s16s17;s14;s15;s19s20;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s9;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.766918 0.000000 2.321495 1.546993 0.000000 1.454834 2.613033 1.538195 0.000000 4.382129 1.527790 2.528709 3.062945 0.000000 4.792281 1.530442 2.486845 3.907927 2.489478 0.000000 4.333623 1.528724 2.532377 3.147633 2.498764 2.487667 0.000000 1.498488 5.051231 3.718340 2.470937 5.407963 6.203248 5.500200 0.000000 2.418688 6.172303 4.692758 3.758171 6.660114 7.112703 6.714942 1.547509 0.000000 2.487872 5.517203 4.407831 3.007681 5.900024 6.820653 5.558571 1.522329 2.574908 0.000000 2.945915 6.344227 4.841371 4.232168 6.748052 7.064423 7.186369 2.561005 1.521826 3.925658 0.000000 3.015651 5.766988 4.709478 3.565728 6.440873 6.975161 5.530064 2.554364 3.211793 1.419742 4.646028 0.000000 3.639810 6.214788 5.317368 3.799559 6.305601 7.638869 6.179666 2.550974 3.620831 1.416736 4.874259 2.445625 0.000000 3.287419 6.222817 4.718412 4.556931 6.822016 6.651716 7.154098 3.494176 2.558563 4.856832 1.417583 5.317951 5.984269 0.000000 3.930652 7.070913 5.670694 4.984553 7.196953 7.816757 8.032570 3.327691 2.553002 4.668003 1.419059 5.642789 5.292902 2.438877 0.000000 4.355084 6.647820 5.803579 4.659355 7.281940 7.906257 6.129240 3.852489 4.512133 2.456812 5.992272 1.411356 2.823811 6.705420 6.919009 0.000000 4.813422 7.047763 6.313925 4.847478 7.170583 8.505343 6.729542 3.853360 4.812759 2.458281 6.172187 2.826534 1.414213 7.247309 6.637386 2.447503 0.000000 5.103910 7.243498 6.525885 5.210625 7.619914 8.627554 6.706688 4.363223 5.178451 2.841018 6.648916 2.450332 2.448950 7.559096 7.350272 1.415986 1.413450 0.000000 4.427042 6.843032 5.450920 5.515253 7.328836 7.050962 7.960643 4.716717 3.859874 6.157418 2.461641 6.703353 7.200887 1.413560 2.820445 8.098745 8.517294 8.914117 0.000000 4.922919 7.620990 6.292382 5.871786 7.676289 8.158433 8.757424 4.593358 3.856505 6.008322 2.463204 6.963821 6.635043 2.821991 1.413269 8.276280 8.002570 8.736599 2.444379 0.000000 5.133052 7.517853 6.196587 6.107651 7.739938 7.802340 8.726639 5.170612 4.371301 6.650357 2.849525 7.423782 7.484544 2.450732 2.449736 8.800068 8.853055 9.441481 1.414318 1.414422 0.000000 2.471755 2.146738 1.103484 2.162772 3.460227 2.699802 2.703352 3.946838 4.706765 4.536594 4.941321 4.523168 5.632085 4.628871 5.981485 5.603410 6.538134 6.527120 5.448012 6.635918 6.404156 0.000000 2.594137 2.148095 1.103043 2.170780 2.778128 2.623745 3.460341 3.937704 4.701428 4.934481 4.497376 5.399289 5.847635 4.229309 5.193468 6.606829 6.984512 7.316799 4.719935 5.599200 5.386955 1.790838 0.000000 2.119404 2.975754 2.209208 1.111494 2.846136 4.302899 3.688341 2.673413 4.037747 3.303576 4.359466 4.195445 3.751055 4.868131 4.800461 5.230983 4.888462 5.528219 5.685565 5.624688 6.026285 3.100700 2.495333 0.000000 2.121189 2.884272 2.220936 1.110831 3.387303 4.300702 2.843154 2.823781 4.214411 2.758224 4.988303 3.072879 3.423004 5.399525 5.794210 3.921897 4.209482 4.422825 6.473152 6.804261 7.107217 2.585370 3.117435 1.805417 0.000000 4.403272 2.153432 2.702771 3.286410 1.100613 2.750652 3.450448 5.398746 6.519789 6.141842 6.370290 6.829392 6.577358 6.396791 6.674396 7.807625 7.595615 8.158520 6.723660 6.985174 7.009793 3.716308 2.498803 2.885113 3.906151 0.000000 5.447052 2.152977 3.475886 4.104463 1.100916 2.671436 2.754135 6.481054 7.751051 6.885322 7.840557 7.358901 7.222813 7.869365 8.275193 8.098830 7.983668 8.394004 8.323488 8.705361 8.729547 4.278689 3.731387 3.908022 4.287843 1.802957 0.000000 4.174046 2.158864 2.814579 2.760454 1.099049 3.446344 2.698983 4.957249 6.345718 5.267696 6.606165 5.901901 5.479318 6.901849 6.999304 6.643716 6.279373 6.818985 7.539438 7.625482 7.880905 3.782025 3.236503 2.343286 2.885895 1.800798 1.798379 0.000000 4.815371 2.155869 2.686210 4.163076 3.444471 1.100451 2.726520 6.292022 7.057184 6.872104 7.054208 6.827637 7.835915 6.501777 7.963740 7.751569 8.660366 8.623221 6.954222 8.337377 7.873467 2.429577 2.917590 4.789792 4.491350 3.736979 3.692886 4.284176 0.000000 5.770241 2.159181 3.450773 4.748259 2.728291 1.100806 2.697024 7.137339 8.132331 7.648672 8.122888 7.783692 8.364281 7.744698 8.832311 8.604694 9.141403 9.252922 8.119407 9.161607 8.826127 3.693227 3.652259 5.052413 4.999619 3.135406 2.443394 3.707613 1.802468 0.000000 4.884564 2.157104 2.715590 4.142659 2.702074 1.100438 3.444175 6.269219 7.062580 7.101392 6.783751 7.406940 7.928747 6.293533 7.412064 8.459776 8.927634 9.169299 6.490703 7.579281 7.144276 3.079029 2.381134 4.377224 4.771606 2.501317 2.977813 3.729952 1.800040 1.802239 0.000000 4.350663 2.153661 2.724702 3.449618 3.450568 2.728253 1.100506 5.589952 6.647772 5.607569 7.171508 5.327108 6.406929 7.012738 8.171502 5.910800 6.907833 6.683234 7.875619 8.922716 8.790805 2.429308 3.688834 4.238364 3.108988 4.280205 3.754584 3.704359 2.503391 3.060514 3.735957 0.000000 4.097404 2.161518 2.800713 2.831773 2.720144 3.447324 1.098848 5.029944 6.373352 4.865842 7.017056 4.887385 5.318536 7.195595 7.815001 5.361677 5.765951 5.785963 8.116904 8.669142 8.809453 3.097466 3.811500 3.286115 2.217025 3.710542 3.102378 2.455126 3.739050 3.697215 4.286767 1.798668 0.000000 5.403395 2.153509 3.479942 4.159655 2.736121 2.686829 1.100901 6.550518 7.794694 6.576866 8.225947 6.552607 7.092186 8.168425 9.019457 7.049077 7.561850 7.541639 8.900827 9.686346 9.633133 3.691273 4.276241 4.553940 3.850562 3.750440 2.530988 3.044835 3.045918 2.425821 3.689611 1.802778 1.799136 0.000000 2.121728 5.183912 3.975214 2.676645 5.225870 6.378444 5.786892 1.112191 2.180410 2.167287 2.744145 3.461326 2.626351 3.836714 3.027004 4.621717 4.037566 4.853604 4.842746 4.227083 5.005986 4.468437 4.037419 2.397874 3.164619 5.087001 6.297134 4.696427 6.644609 7.265465 6.333240 6.069968 5.280487 6.765590 0.000000 2.624157 6.287043 4.793899 4.032619 7.004551 7.135500 6.690241 2.165898 1.105519 2.825479 2.176345 2.938487 4.074409 2.688764 3.440644 4.219400 5.077267 5.138803 4.087974 4.619114 4.880542 4.550885 4.912966 4.571366 4.362340 6.962288 8.066965 6.763100 6.912637 8.167672 7.177397 6.443339 6.412804 7.789802 3.082411 0.000000 3.371049 7.108421 5.677499 4.587760 7.492591 8.131954 7.576879 2.146949 1.106119 2.731771 2.173825 3.437457 3.456329 3.389540 2.742336 4.532357 4.545604 4.998997 4.577022 4.120620 4.873138 5.736704 5.719928 4.739438 4.916163 7.364346 8.580130 7.064225 8.110825 9.127026 8.095115 7.544804 7.123748 8.648172 2.538816 1.776056 0.000000 2.816897 5.586355 4.430309 3.582964 6.476727 6.616784 5.403515 2.755371 3.101956 2.179991 4.412250 1.096500 3.438690 4.812931 5.602344 2.178291 3.923031 3.444181 6.205633 6.836990 7.097133 4.015313 5.083642 4.411909 3.246707 6.831215 7.399716 6.112599 6.318484 7.482949 7.038579 5.019590 4.957348 6.460363 3.820950 2.505107 3.559678 0.000000 3.921425 6.393193 5.528607 3.997231 6.246612 7.821373 6.545356 2.755872 3.821877 2.180985 4.833250 3.442002 1.097726 6.049399 4.961187 3.921510 2.177718 3.441348 7.131874 6.232016 7.213518 6.019792 5.908998 3.642837 3.828379 6.387420 7.168300 5.379262 8.145451 8.533947 7.995089 6.916256 5.701222 7.413797 2.367164 4.521994 3.591619 4.347499 0.000000 3.153903 5.969605 4.464137 4.452976 6.795723 6.325481 6.761101 3.619198 2.760332 4.803894 2.176083 4.976795 6.081421 1.096641 3.433043 6.337669 7.239941 7.351536 2.178204 3.918588 3.443017 4.126386 4.128899 5.001558 5.185859 6.504258 7.811617 6.928537 6.009223 7.425217 6.091644 6.463798 6.865556 7.788488 4.225082 2.459036 3.694941 4.281835 6.331885 0.000000 4.280284 7.478292 6.140797 5.219863 7.468271 8.381208 8.348898 3.340778 2.757632 4.469328 2.182416 5.586349 4.818309 3.436359 1.097976 6.742437 6.120973 6.973445 3.918129 2.174555 3.440553 6.537123 5.777037 4.900060 5.910088 6.998736 8.541392 7.116876 8.600578 9.353608 8.037901 8.563363 7.995354 9.326132 2.836831 3.779142 2.569970 5.749919 4.344399 4.343458 0.000000 5.049158 7.121622 6.334039 5.372093 7.908403 8.276136 6.457251 4.729462 5.238828 3.448530 6.700241 2.176644 3.919336 7.265680 7.735880 1.095543 3.439802 2.179470 8.671524 9.069599 9.488059 5.967435 7.187211 6.070404 4.597227 8.496408 8.670858 7.347033 7.996546 8.944961 8.905786 6.077082 5.769677 7.337459 5.591617 4.747860 5.304596 2.508313 5.017021 6.758841 7.638945 0.000000 5.737861 7.770920 7.145041 5.656612 7.721737 9.267400 7.440017 4.728353 5.692393 3.448701 6.982062 3.921754 2.178857 8.134938 7.282357 3.440940 1.095241 2.178536 9.353942 8.619978 9.572579 7.464273 7.791993 5.536718 5.025483 8.144047 8.475220 6.750309 9.505972 9.841320 9.679059 7.718728 6.421564 8.190687 4.717914 6.056921 5.323605 5.018246 2.505047 8.209630 6.643263 4.345766 0.000000 6.167364 8.084630 7.475729 6.203691 8.452048 9.466185 7.403837 5.458339 6.235636 3.936193 7.719672 3.442628 3.441986 8.623411 8.410177 2.182039 2.179468 1.095204 9.988321 9.803715 10.523222 7.447111 8.315938 6.518716 5.341313 9.059930 9.152956 7.624247 9.445978 10.025129 10.072492 7.359595 6.454149 8.158226 5.928047 6.147547 6.001358 4.348864 4.345884 8.383147 7.996734 2.511218 2.510551 0.000000 5.056473 7.077317 5.761847 6.082364 7.680437 7.057178 8.210833 5.560176 4.735875 6.963955 3.451729 7.370038 8.089975 2.178637 3.916276 8.761275 9.377509 9.677030 1.095965 3.438180 2.178687 5.632145 4.989178 6.353382 7.039154 7.070711 8.611963 8.025989 6.855076 8.110548 6.454866 8.040147 8.499093 9.106714 5.775353 4.780908 5.514979 6.749917 8.087866 2.506896 5.013817 9.242739 10.257769 10.739736 0.000000 5.813033 8.370359 7.123322 6.647439 8.259990 8.928590 9.542713 5.371833 4.729801 6.726809 3.452796 7.785988 7.176722 3.917507 2.177821 9.049821 8.531842 9.383155 3.438461 1.095616 2.179466 7.564124 6.403265 6.254431 7.572117 7.506155 9.257033 8.167307 9.195914 9.887694 8.298760 9.791786 9.416900 10.433099 4.838522 5.573745 4.831965 7.757426 6.634187 5.014056 2.499789 9.897104 9.040954 10.431299 4.345189 0.000000 6.125631 8.200648 6.970330 7.012797 8.362532 8.341678 9.490103 6.233118 5.466756 7.724354 3.944959 8.506014 8.531711 3.444436 3.443146 9.887309 9.911172 10.524991 2.182073 2.181397 1.095495 7.198323 6.069020 6.884968 8.049285 7.544588 9.295048 8.585018 8.435982 9.327450 7.580011 9.575135 9.643136 10.342764 6.014226 5.955407 5.946759 8.160415 8.211910 4.348864 4.344789 10.569569 10.606473 11.608597 2.512477 2.512717 0.000000 0.2596564 0.2216425 0.1341837 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= 254 254 254 254 254 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 15931 NPrTT= 79920 LenC2= 13908 LenP2D= 43000. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 9.84D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 255 257 257 257 257 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -867.794310712805 -867.908481048713 -0.114170335908 -868.121318929471 -0.212837880758 -868.132885849321 -0.011566919850 -868.138960094676 -0.006074245354 -868.139203961506 -0.000243866831 -868.139227817328 -0.000023855821 -868.139231160149 -0.000003342821 -868.138572187371 0.000658972778 -868.138574332426 -0.000002145055 -868.138574134862 0.000000197564 -868.138574428910 -0.000000294047 -868.138574437612 -0.000000008703 -868.138574438443 -0.000000000831 -868.138574438515 -0.000000000072 -868.138574438540 -0.000000000025 -868.138574439 16 8.649075091190e+02 -5.310064085296e+03 1.921459611602e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845667. IVT= 228244 IEndB= 228244 NGot= 4160749568 MDV= 3566999494 LenX= 3566999494 LenY= 3566930409 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.34513228e+00 4.01837290e+00 8.93309667e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000417021 0.029936857 -0.033041078 -0.001523135 -0.001306496 0.002264135 0.007379518 0.000104600 -0.004386140 0.007317142 0.011719032 0.010005176 -0.007613195 0.005792224 0.002453066 0.001852433 -0.003153266 0.001083182 -0.007964545 0.005568225 0.002317344 0.007473490 -0.024331245 0.005506293 0.004384446 -0.002286501 -0.004086117 0.024083780 0.013482191 0.003015561 -0.024292333 -0.015172972 -0.008833099 -0.012752126 -0.006319588 -0.017516884 -0.000532577 -0.009512862 0.011197323 0.002456382 0.013918541 -0.008547956 0.007563630 -0.003450486 0.012632240 -0.008113015 -0.000604917 -0.008698644 0.000002782 -0.009950433 0.010002099 -0.010762559 -0.010074564 0.000064197 0.002010420 0.011074594 -0.006428425 0.007355042 -0.003288255 0.010931270 0.010471201 0.008023923 0.003575770 -0.002113823 -0.001801679 -0.003980195 0.003086748 0.003163826 0.000945329 -0.000535510 0.003755489 0.012590038 -0.006450076 -0.012389869 -0.001685971 0.003818570 0.001247832 0.001498784 -0.002616564 0.003070426 0.002462993 0.002658840 -0.001623198 0.001025731 -0.001171234 0.000801025 -0.004305324 -0.003280359 0.002337170 0.001077077 0.002147978 0.003796201 -0.001054176 -0.000679426 -0.003014605 -0.002793245 0.001169376 -0.003477212 -0.000471464 -0.004522465 0.001355187 0.000542907 0.005204155 -0.000685423 0.009837857 -0.006451476 0.000174010 -0.004073765 -0.004679628 -0.004638817 0.003610349 0.004449754 0.006461532 -0.002563925 0.005283649 0.001759933 0.004711458 -0.004657458 -0.000661808 -0.004686177 -0.001905336 -0.006745836 0.002143159 -0.004196879 -0.000933170 -0.005160746 -0.000402778 -0.004693826 0.004333622 -0.004279865 -0.004712414 0.000001286 0.001996731 0.005439856 -0.003617576 0.004401827 -0.001591613 0.004736445 0.005345490 0.003438378 0.001366216 0.033041078 0.007802090 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -868.164457996943 -868.164478821533 -0.000020824591 -868.164478836542 -0.000000015009 -868.164478861167 -0.000000024625 -868.164478878345 -0.000000017178 -868.164478879011 -0.000000000666 -868.164478879029 -0.000000000018 -868.164478879078 -0.000000000049 -868.164478879 8 8.635330189502e+02 -5.245316343726e+03 1.890191901644e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845667. IVT= 228244 IEndB= 228244 NGot= 4160749568 MDV= 3566999494 LenX= 3566999494 LenY= 3566930409 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.881403 -14.291293 -10.104838 -10.104586 -10.103780 -10.102379 -10.084608 -10.056215 -10.005083 -9.996867 -9.995038 -9.993946 -9.993677 -9.992652 -9.988531 -9.987150 -9.976344 -9.976174 -9.975764 -9.975713 -9.974595 -1.090439 -1.051583 -0.871939 -0.855434 -0.847465 -0.840183 -0.839362 -0.806346 -0.769144 -0.763332 -0.753714 -0.744004 -0.721169 -0.695951 -0.665442 -0.637624 -0.633827 -0.631423 -0.618219 -0.616452 -0.610239 -0.594710 -0.575008 -0.557532 -0.552810 -0.546382 -0.533987 -0.531756 -0.518827 -0.518496 -0.517987 -0.514876 -0.507322 -0.503716 -0.485111 -0.480216 -0.479617 -0.474288 -0.461934 -0.460097 -0.448504 -0.442875 -0.429070 -0.417016 -0.409520 -0.402602 -0.391642 -0.387661 -0.378720 -0.368061 -0.367179 -0.329087 -0.316180 -0.312149 -0.296149 -0.289974 -0.147769 -0.132570 -0.127683 -0.108701 -0.107474 -0.089078 -0.087776 -0.086676 -0.079861 -0.053976 -0.044994 -0.033680 -0.029261 -0.022117 -0.010342 -0.007976 -0.001171 0.000827 0.007920 0.011328 0.015021 0.020056 0.024544 0.028953 0.034372 0.044992 0.050944 0.055906 0.057254 0.063268 0.064832 0.066514 0.069113 0.074614 0.077568 0.083471 0.087165 0.090122 0.092397 0.106344 0.113390 0.116736 0.120858 0.127161 0.132802 0.135196 0.143430 0.147569 0.149807 0.153437 0.158552 0.167097 0.174579 0.179505 0.180305 0.189277 0.197624 0.202717 0.204772 0.207190 0.216673 0.219958 0.221746 0.226393 0.241785 0.246801 0.255053 0.260035 0.262282 0.268057 0.275145 0.277873 0.282747 0.288065 0.295536 0.300081 0.304361 0.308417 0.314932 0.324448 0.326861 0.334050 0.339368 0.343826 0.347321 0.352494 0.361687 0.372086 0.376038 0.380564 0.382809 0.399586 0.410691 0.427153 0.431523 0.446253 0.455423 0.469468 0.485601 0.488674 0.505511 0.527660 0.537114 0.545307 0.548723 0.557338 0.570282 0.572007 0.596045 0.603020 0.619008 0.638803 0.655896 0.669054 0.676155 0.719155 0.734472 0.749904 0.763755 0.766763 0.783601 0.806025 0.821864 0.823506 0.842480 0.847065 0.849991 0.856967 0.864074 0.885267 0.891681 0.901195 0.907797 0.919289 0.928064 0.939020 0.953159 0.969734 0.971050 0.982222 0.992762 1.001527 1.021880 1.030660 1.047300 1.055451 1.066431 1.081973 1.091982 1.094274 1.112215 1.141715 1.151106 1.155741 1.184485 1.215538 1.230414 1.266343 1.281940 1.340572 1.386647 1.414565 1.437116 1.706775 22.210334 22.286539 22.314920 22.395670 22.407635 22.410334 22.440940 22.464948 22.468912 22.478176 22.485470 22.535507 22.567989 22.578304 22.598454 22.607738 22.616204 22.689070 22.707978 31.277446 41.447763 29.117244 22.050379 15.955976 15.956031 15.956037 15.956590 15.958163 15.958545 15.954401 15.954777 15.954507 15.955737 15.955807 15.956165 15.955583 15.955218 15.955628 15.954989 15.954896 15.956100 15.956273 1.795361 2.436278 1.480643 1.500450 1.508559 1.428195 1.427480 1.545202 1.582899 1.605570 1.620053 1.603750 1.634436 1.502221 1.506161 1.327768 1.335403 1.214484 1.303670 1.418296 1.495139 1.427080 1.008188 1.257768 1.048844 1.197129 1.160728 1.024416 1.210299 1.172763 1.136361 1.356480 1.355351 1.342069 1.343640 1.303092 1.255842 1.380483 1.227145 1.256688 1.328745 1.190821 1.311776 1.356028 1.058143 1.485711 1.440770 1.133768 1.534771 1.474683 1.502370 2.064980 1.137914 1.311689 1.147190 1.221721 1.665872 1.493561 1.379073 1.379220 1.443163 1.684650 1.733632 1.740807 1.742969 1.226009 1.162732 1.252150 1.272309 1.076802 1.118576 1.579128 1.556571 1.273850 1.193121 1.365866 1.222679 1.477262 1.432458 1.317992 1.279352 1.425509 1.339548 1.373023 1.411206 1.162143 1.574285 1.288212 1.451029 1.216457 1.358456 1.606798 1.338223 1.245214 1.351906 1.471012 1.496050 1.301147 1.658982 1.240438 1.386999 1.470527 1.174543 1.355720 1.610982 1.394004 1.219490 1.353217 1.565998 1.274549 1.832517 1.263289 1.317021 1.293321 1.438696 0.927945 1.579010 1.360679 1.355122 1.628661 1.438632 1.728770 1.454203 1.869517 1.474612 1.887312 1.726034 1.561785 1.833673 1.668150 1.695734 1.788215 1.547395 1.487655 1.977751 1.692571 1.697905 2.053232 1.705103 1.826749 1.983689 1.908335 1.879625 1.998684 1.853446 1.926887 2.233302 1.866875 1.938685 2.012394 1.794929 1.929373 2.100587 1.970421 2.327330 2.101355 2.374596 2.324089 2.420938 2.607136 2.204400 3.116125 1.994013 2.172810 1.969258 2.224267 2.382451 2.566507 2.359272 2.553405 2.845969 2.326139 2.577000 2.900075 2.984287 2.990033 2.968189 2.710844 2.916339 2.910690 2.903312 2.943745 2.951264 2.925692 2.867936 2.740300 2.910262 2.711765 2.802612 2.687253 2.888608 2.864399 3.033708 2.603323 3.035083 2.627092 2.815787 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AuxInfo=1/0/N:5,6,7,21,18,19,20,16,17,14,15,12,13,3,4,9,11,10,8,2,1/E:(1,2,3)(6,7)(8,9)(10,11)(12,13)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.3,18.3,20.4/rA:47ON4CCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s2;s2;s1;s8;s8;s9;s10;s10;s11;s11;s12;s13;s16s17;s14;s15;s19s20;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s9;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000071954 EM64L-G09RevD.01 8-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C19H26NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 258.20939999999985 1 1 AuxInfo=1/0/N:5,6,7,21,18,19,20,16,17,14,15,12,13,3,4,9,11,10,8,2,1/E:(1,2,3)(6,7)(8,9)(10,11)(12,13)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.3,18.3,20.4/rA:47ON4CCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s2;s2;s1;s8;s8;s9;s10;s10;s11;s11;s12;s13;s16s17;s14;s15;s19s20;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s9;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12654.inp" -scrdir="/scratch/" chk=000071954-Freq.chk nprocshared=8 mem=31GB #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 000071954 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000255 0.000072 0.117684 0.025260 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.187087e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1623.4269737753 262 608 262 77 77 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 47 47 47 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 0 258.20939999999985 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3.918129 2.174554 3.440553 6.537123 5.777036 4.900060 5.910088 6.998735 8.541392 7.116876 8.600578 9.353608 8.037901 8.563362 7.995353 9.326132 2.836831 3.779142 2.569969 5.749918 4.344398 4.343458 0.000000 5.049158 7.121622 6.334039 5.372093 7.908403 8.276136 6.457251 4.729463 5.238828 3.448531 6.700242 2.176644 3.919336 7.265680 7.735880 1.095543 3.439801 2.179469 8.671525 9.069599 9.488059 5.967436 7.187211 6.070404 4.597227 8.496408 8.670858 7.347033 7.996546 8.944962 8.905786 6.077082 5.769677 7.337459 5.591618 4.747861 5.304596 2.508314 5.017021 6.758841 7.638945 0.000000 5.737861 7.770920 7.145041 5.656613 7.721737 9.267400 7.440017 4.728354 5.692393 3.448701 6.982062 3.921754 2.178857 8.134938 7.282357 3.440941 1.095241 2.178535 9.353943 8.619977 9.572579 7.464274 7.791993 5.536718 5.025483 8.144048 8.475220 6.750310 9.505972 9.841321 9.679059 7.718727 6.421564 8.190688 4.717915 6.056921 5.323605 5.018246 2.505048 8.209629 6.643263 4.345765 0.000000 6.167365 8.084630 7.475730 6.203692 8.452047 9.466185 7.403838 5.458339 6.235636 3.936193 7.719673 3.442628 3.441986 8.623411 8.410177 2.182039 2.179468 1.095204 9.988322 9.803714 10.523223 7.447111 8.315938 6.518716 5.341313 9.059930 9.152957 7.624248 9.445978 10.025129 10.072493 7.359595 6.454149 8.158226 5.928048 6.147548 6.001358 4.348864 4.345884 8.383147 7.996734 2.511218 2.510550 0.000000 5.056473 7.077317 5.761846 6.082364 7.680436 7.057177 8.210834 5.560175 4.735875 6.963954 3.451729 7.370038 8.089975 2.178637 3.916276 8.761275 9.377509 9.677030 1.095964 3.438180 2.178686 5.632145 4.989177 6.353381 7.039155 7.070710 8.611962 8.025989 6.855075 8.110548 6.454866 8.040146 8.499092 9.106714 5.775353 4.780907 5.514978 6.749916 8.087865 2.506896 5.013817 9.242740 10.257768 10.739736 0.000000 5.813033 8.370358 7.123322 6.647439 8.259989 8.928589 9.542713 5.371833 4.729801 6.726808 3.452795 7.785988 7.176722 3.917507 2.177821 9.049821 8.531842 9.383155 3.438461 1.095616 2.179466 7.564124 6.403264 6.254431 7.572118 7.506155 9.257032 8.167307 9.195913 9.887694 8.298760 9.791785 9.416900 10.433099 4.838521 5.573745 4.831965 7.757426 6.634187 5.014055 2.499790 9.897104 9.040954 10.431300 4.345189 0.000000 6.125631 8.200648 6.970330 7.012797 8.362532 8.341677 9.490103 6.233118 5.466756 7.724354 3.944958 8.506014 8.531711 3.444436 3.443146 9.887309 9.911172 10.524990 2.182073 2.181397 1.095495 7.198323 6.069020 6.884967 8.049286 7.544587 9.295047 8.585018 8.435982 9.327449 7.580010 9.575135 9.643136 10.342763 6.014226 5.955407 5.946759 8.160415 8.211909 4.348864 4.344789 10.569569 10.606473 11.608597 2.512477 2.512716 0.000000 C19H26NO(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.20939999999985 AuxInfo=1/0/N:5,6,7,21,18,19,20,16,17,14,15,12,13,3,4,9,11,10,8,2,1/E:(1,2,3)(6,7)(8,9)(10,11)(12,13)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,17.3,18.3,20.4/rA:47ON4CCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1s3;s2;s2;s2;s1;s8;s8;s9;s10;s10;s11;s11;s12;s13;s16s17;s14;s15;s19s20;s3;s3;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s9;s9;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2596564 0.2216425 0.1341837 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= 15931 NPrTT= 79920 LenC2= 13908 LenP2D= 43000. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 9.84D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 255 255 255 255 255 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -867.842990695969 -867.940232946892 -0.097242250923 -868.142092221048 -0.201859274157 -868.155468607772 -0.013376386724 -868.163672209079 -0.008203601307 -868.164358363160 -0.000686154081 -868.164380800491 -0.000022437332 -868.164387515248 -0.000006714757 -868.164421454023 -0.000033938775 -868.164421888385 -0.000000434362 -868.164421849259 0.000000039126 -868.164421953680 -0.000000104422 -868.164421961221 -0.000000007541 -868.164421961380 -0.000000000159 -868.164421961412 -0.000000000031 -868.164421961427 -0.000000000015 -868.164421961 16 8.635335592749e+02 -5.245317254087e+03 1.890192299075e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602846107. IVT= 228684 IEndB= 228684 NGot= 4160749568 MDV= 3566999054 LenX= 3566999054 LenY= 3566929969 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= 34453 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 4160748832 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602631101. 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 1.42D-14 1.00D-09 XBig12= 2.84D+02 4.84D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 1.42D-14 1.00D-09 XBig12= 4.63D+01 1.36D+00. 141 vectors produced by pass 2 Test12= 1.42D-14 1.00D-09 XBig12= 1.66D-01 3.71D-02. 141 vectors produced by pass 3 Test12= 1.42D-14 1.00D-09 XBig12= 2.71D-05 4.42D-04. 71 vectors produced by pass 4 Test12= 1.42D-14 1.00D-09 XBig12= 4.57D-09 4.71D-06. 3 vectors produced by pass 5 Test12= 1.42D-14 1.00D-09 XBig12= 3.40D-13 3.97D-08. 2 vectors produced by pass 6 Test12= 1.42D-14 1.00D-09 XBig12= 3.72D-16 1.33D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 640 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 205.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 217.808 47.483 214.495 -15.778 14.275 185.099 341.483 101.302 345.066 -41.813 44.114 383.796 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3442.500S Thu Jun 8 05:26:50 2017 -18.88141 -14.29129 -10.10483 -10.10458 -10.10377 -10.10238 -10.08461 -10.05623 -10.00508 -9.99687 -9.99504 -9.99395 -9.99368 -9.99265 -9.98851 -9.98715 -9.97632 -9.97616 -9.97574 -9.97569 -9.97458 -1.09043 -1.05159 -0.87194 -0.85543 -0.84744 -0.84017 -0.83936 -0.80634 -0.76914 -0.76333 -0.75371 -0.74400 -0.72117 -0.69595 -0.66545 -0.63762 -0.63382 -0.63142 -0.61822 -0.61644 -0.61024 -0.59470 -0.57500 -0.55754 -0.55280 -0.54638 -0.53398 -0.53172 -0.51882 -0.51849 -0.51799 -0.51487 -0.50733 -0.50371 -0.48511 -0.48021 -0.47962 -0.47429 -0.46193 -0.46010 -0.44851 -0.44288 -0.42908 -0.41702 -0.40952 -0.40260 -0.39164 -0.38766 -0.37872 -0.36806 -0.36718 -0.32909 -0.31618 -0.31215 -0.29615 -0.28997 -0.14777 -0.13257 -0.12767 -0.10869 -0.10748 -0.08908 -0.08778 -0.08668 -0.07986 -0.05397 -0.04500 -0.03368 -0.02925 -0.02211 -0.01032 -0.00797 -0.00117 0.00083 0.00793 0.01134 0.01503 0.02005 0.02455 0.02897 0.03439 0.04499 0.05095 0.05591 0.05726 0.06328 0.06483 0.06652 0.06912 0.07462 0.07756 0.08348 0.08718 0.09012 0.09240 0.10635 0.11340 0.11674 0.12086 0.12717 0.13281 0.13521 0.14344 0.14756 0.14983 0.15345 0.15857 0.16712 0.17459 0.17952 0.18031 0.18929 0.19762 0.20274 0.20479 0.20719 0.21669 0.21997 0.22178 0.22640 0.24180 0.24680 0.25507 0.26005 0.26227 0.26808 0.27517 0.27789 0.28276 0.28807 0.29554 0.30008 0.30437 0.30841 0.31492 0.32454 0.32688 0.33406 0.33955 0.34383 0.34730 0.35254 0.36171 0.37210 0.37605 0.38057 0.38281 0.39960 0.41067 0.42714 0.43153 0.44623 0.45542 0.46947 0.48564 0.48869 0.50552 0.52764 0.53711 0.54531 0.54876 0.55735 0.57027 0.57205 0.59606 0.60307 0.61902 0.63878 0.65591 0.66906 0.67615 0.71913 0.73449 0.74991 0.76375 0.76678 0.78361 0.80602 0.82185 0.82350 0.84247 0.84707 0.85000 0.85695 0.86407 0.88527 0.89167 0.90120 0.90779 0.91929 0.92807 0.93899 0.95319 0.96974 0.97104 0.98222 0.99275 1.00154 1.02189 1.03068 1.04731 1.05545 1.06644 1.08197 1.09199 1.09428 1.11224 1.14172 1.15111 1.15575 1.18449 1.21555 1.23044 1.26635 1.28193 1.34056 1.38666 1.41456 1.43712 1.70677 22.21034 22.28655 22.31493 22.39567 22.40765 22.41034 22.44094 22.46496 22.46891 22.47818 22.48549 22.53550 22.56800 22.57830 22.59845 22.60775 22.61621 22.68907 22.70800 31.27745 41.44776 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 O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.276195 -0.111580 -0.367721 -0.258787 -0.553452 -0.536836 -0.545035 -0.197483 -0.639460 0.483847 0.521280 -0.371235 -0.455249 -0.407833 -0.409849 -0.237108 -0.215805 -0.233997 -0.235872 -0.231374 -0.240089 0.279663 0.285386 0.213634 0.222453 0.274690 0.260607 0.275172 0.271005 0.262929 0.271652 0.271215 0.271214 0.261187 0.229288 0.236252 0.247535 0.249431 0.240581 0.230542 0.233663 0.239428 0.241899 0.245955 0.230855 0.234927 0.238667 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O N C C C C C C C C C C C C C C C C C C C -0.276195 -0.111580 0.197328 0.177300 0.257018 0.268749 0.258582 0.031805 -0.155673 0.483847 0.521280 -0.121804 -0.214667 -0.177291 -0.176186 0.002321 0.026094 0.011958 -0.005017 0.003552 -0.001421 1.00000 4.26174623e+00 -4.49720191e+00 6.00502438e-01 2.17807821e+02 4.74828607e+01 2.14494813e+02 -1.57776611e+01 1.42748463e+01 1.85099484e+02 -16.1437 -12.3673 -4.0750 -0.4588 -0.0005 -0.0004 0.0002 14.4152 19.9179 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -12.1206 11.7603 18.3932 31.2528 34.4921 51.4305 62.9235 86.2460 100.9537 131.4421 178.4929 183.5491 206.0515 217.2202 237.0157 249.3915 264.6798 293.3883 335.3406 339.7455 347.3478 402.0758 403.2403 404.2931 431.0317 446.0945 475.6362 489.9397 516.8989 554.2701 572.4151 615.9190 616.8731 632.6240 704.1638 709.0328 727.7154 753.0610 771.5221 793.9123 814.1148 817.8356 854.5163 860.5353 861.8546 886.7547 918.9121 926.7725 929.3801 941.5299 965.9637 977.5916 984.2436 989.5343 989.9810 999.4386 1006.0532 1019.2167 1025.8873 1028.2722 1041.1942 1045.9372 1057.7984 1068.4713 1078.2705 1092.6858 1120.4656 1137.2458 1174.4415 1177.2780 1181.4539 1184.2982 1186.9768 1188.9072 1212.6494 1217.8798 1220.6172 1248.8281 1253.8747 1263.2425 1303.2730 1304.4063 1319.4547 1329.1514 1343.7503 1345.0339 1381.8066 1385.7365 1394.9978 1423.6173 1424.3066 1440.3917 1442.9976 1448.6022 1453.0449 1458.8879 1461.1153 1463.6099 1471.6946 1481.9827 1483.6734 1485.0233 1486.5193 1493.4749 1501.2935 1593.1387 1593.4786 1610.7067 1613.3636 2936.7580 2954.9854 2987.7220 3004.1992 3025.6644 3027.6650 3030.7617 3037.2209 3063.2237 3111.6229 3112.7929 3116.3697 3121.6693 3126.7184 3136.8981 3141.1593 3142.2317 3142.3720 3147.3031 3147.4380 3148.1782 3152.9708 3153.4989 3156.8791 3166.0299 3170.7096 2.6713 3.6802 4.4467 4.1928 3.7211 4.4179 2.4085 1.9359 3.4511 4.3592 3.3015 1.4633 3.7317 3.7589 4.4784 1.0807 1.1068 3.3587 2.9094 2.2413 2.1959 3.0208 2.8447 2.8160 2.2794 3.2968 3.0396 3.5173 3.7990 2.9110 4.0955 6.3694 6.3255 5.4024 1.8927 1.7696 3.6632 1.8193 2.2345 3.1638 1.4410 2.3507 1.2557 1.2958 2.7235 3.2399 1.5461 2.5725 1.4211 2.6583 2.4682 1.3999 1.3977 5.9103 5.5159 1.3612 1.3364 3.8616 2.2093 3.0772 3.1243 1.1970 1.2882 1.9531 1.6235 1.5848 1.6878 1.4209 1.0575 1.0751 1.2257 1.2907 1.1182 1.1667 2.2270 2.0425 2.0193 1.4506 1.8895 1.4119 1.2691 1.3019 1.3704 1.2664 1.3072 1.3891 7.6353 5.1919 1.3934 1.1456 1.1551 2.1387 2.1012 1.0922 1.0463 1.1142 1.1056 1.0411 1.0734 2.2531 2.3228 1.0553 1.0571 1.0707 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