Gaussian 09 GINC-KIMIK2154 CBGUSER 000049744 EM64L-G09RevD.01 25-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 302.2188999999998 0 1 AuxInfo=1/0/N:14,15,8,9,24,22,23,20,21,12,13,18,5,19,10,6,11,16,17,7,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1/rA:45OOO1NCC3C3CCC3C3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s6;s4;s4;s7;s2s6;s10;s11s12;s8;s9;s3s10;s1;s16s17;s17;s19;s19;s20;s21;s22s23;s5;s5;s8;s8;s9;s9;s12;s13;s14;s14;s14;s15;s15;s15;s18;s2;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32545.inp" -scrdir="/scratch/" chk=000049744.chk nprocshared=12 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000049744 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 4 4 5 5 5 6 6 7 8 8 8 9 9 9 10 10 11 12 12 13 14 14 14 15 15 15 16 17 17 18 19 19 20 20 21 21 22 22 23 23 24 7 17 11 40 16 5 8 9 6 25 26 7 11 10 14 27 28 15 29 30 12 16 13 13 31 32 33 34 35 36 37 38 18 18 19 39 20 21 22 41 23 42 24 43 24 44 45 1.3719 1.3866 1.363 0.9697 1.2232 1.4623 1.4624 1.4626 1.4955 1.0961 1.0968 1.395 1.395 1.3939 1.5166 1.0978 1.0948 1.5166 1.0971 1.0943 1.3968 1.4709 1.3956 1.3954 1.0862 1.0868 1.0956 1.0945 1.0964 1.0957 1.0943 1.0962 1.4769 1.3425 1.4766 1.0836 1.3972 1.3972 1.3948 1.0868 1.3949 1.0873 1.3947 1.0862 1.3949 1.0861 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 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 7 11 5 5 8 4 4 4 6 6 25 5 5 7 1 1 6 4 4 4 14 14 27 4 4 4 15 15 29 7 7 12 2 2 6 10 10 13 11 11 12 8 8 8 33 33 34 9 9 9 36 36 37 3 3 10 1 1 18 16 16 17 17 17 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23 1 2 4 4 4 5 5 5 5 5 5 6 6 6 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 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 22 22 22 23 23 23 24 24 24 17 40 8 9 9 6 25 26 25 26 26 7 11 11 6 10 10 14 27 28 27 28 28 15 29 30 29 30 30 12 16 16 6 13 13 13 31 31 12 32 32 33 34 35 34 35 35 36 37 38 37 38 38 10 18 18 18 19 19 17 39 39 20 21 21 22 41 41 23 42 42 24 43 43 24 44 44 23 45 45 118.445 110.8722 110.4532 110.4579 110.4542 112.2439 111.9013 109.3569 104.6149 112.085 106.4404 120.4228 119.7678 119.8095 117.1599 122.8605 119.9796 110.1379 111.7708 111.7954 109.4 106.4737 107.0711 110.1373 112.2824 111.2304 110.0622 105.1785 107.6871 120.3872 118.8412 120.7715 120.7836 119.0868 120.1296 119.5011 121.3444 119.1545 120.193 120.2666 119.5404 112.0403 112.7574 109.3141 109.2785 107.0188 106.1037 112.0337 112.6634 109.4299 109.0971 107.0944 106.211 122.3265 121.4616 116.2118 124.2625 113.9696 121.7607 119.3755 116.5053 124.1057 120.1606 120.1695 119.6698 120.169 122.0921 117.7249 120.1585 121.3948 118.4449 119.9988 120.0324 119.9681 120.0015 120.0181 119.9803 120.0024 120.0006 119.997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 7 7 40 40 8 8 8 9 9 9 5 5 5 9 9 9 5 5 5 8 8 8 4 4 25 25 26 26 5 5 11 11 5 5 7 7 1 1 6 6 4 4 4 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 7 7 16 16 7 7 12 12 2 2 6 6 10 10 31 31 3 3 10 10 1 1 19 19 1 1 18 18 17 17 21 21 17 17 20 20 19 19 41 41 19 19 42 42 20 20 43 43 21 21 44 44 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 7 7 17 17 11 11 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 6 6 6 6 6 6 7 7 7 7 11 11 11 11 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 12 12 12 12 16 16 16 16 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 6 10 18 19 6 13 6 25 26 6 25 26 14 27 28 14 27 28 15 29 30 15 29 30 7 11 7 11 7 11 1 10 1 10 2 13 2 13 12 16 12 16 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 13 31 13 31 3 18 3 18 12 32 12 32 11 32 11 32 17 39 17 39 16 39 16 39 20 21 20 21 22 41 22 41 23 42 23 42 24 43 24 43 24 44 24 44 23 45 23 45 22 45 22 45 -179.6527 0.4114 -0.7439 -179.7805 -8.9227 171.0906 -60.009 -177.2824 65.0368 177.4972 60.2237 -57.457 -179.9993 -58.1684 61.8412 -57.5033 64.3277 -175.6628 -60.001 63.0317 -176.209 177.5057 -59.4616 61.2977 135.0031 -44.9549 -103.4549 76.5871 11.471 -168.487 0.0709 -179.9912 -179.9711 -0.0332 -0.0011 179.9855 -179.9594 0.0272 179.9532 0.0254 0.019 -179.9088 -47.3825 76.4031 -165.8382 -170.6097 -46.8241 70.9347 74.0058 -162.2085 -44.4498 -47.1273 76.3408 -165.7485 -171.4506 -47.9825 69.9282 72.8143 -163.7176 -45.8069 0.0013 179.9974 179.9277 -0.0762 179.7425 -0.1739 -0.185 179.8985 179.9799 -0.0039 -0.0069 -179.9907 -0.0073 179.9765 179.9964 -0.0197 179.9644 1.2472 -0.1184 -178.8356 0.5925 179.2061 179.5572 -1.8293 149.0596 -30.9352 -30.004 150.0012 -179.9882 -1.3758 0.0066 178.619 179.9894 -0.5037 -0.0055 179.5014 -0.0056 179.6873 -178.6775 1.0153 0.0033 179.9057 -179.518 0.3844 0.0033 179.9489 -179.6897 0.2558 -0.0022 -179.9477 -179.9047 0.1498 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 249 270 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 45 45 45 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= 17391 NPrTT= 88977 LenC2= 14988 LenP2D= 46737. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 3.17D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 Using GEDIIS/GDIIS optimizer. local minimum Step number 51 out of a maximum of 249 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00033 0.00126 0.00198 0.00299 0.00503 0.00719 0.01144 0.01306 0.01622 0.01683 0.01721 0.01813 0.01836 0.01956 0.02012 0.02030 0.02102 0.02120 0.02139 0.02144 0.02145 0.02149 0.02157 0.02157 0.02159 0.02169 0.02178 0.02335 0.02578 0.02907 0.03690 0.04630 0.04722 0.05186 0.05286 0.05403 0.05512 0.05598 0.05728 0.05811 0.06571 0.08439 0.09340 0.09699 0.10820 0.11836 0.12917 0.13018 0.13418 0.14730 0.15008 0.15576 0.15807 0.15851 0.15969 0.15999 0.16000 0.16007 0.16038 0.16059 0.16083 0.16138 0.17061 0.18934 0.19977 0.21317 0.21569 0.22019 0.22197 0.22451 0.22629 0.23209 0.23570 0.24115 0.24356 0.24725 0.25031 0.25117 0.25528 0.29104 0.29285 0.30241 0.31141 0.31772 0.31932 0.33013 0.33398 0.33601 0.33991 0.34040 0.34123 0.34147 0.34180 0.34306 0.34315 0.34367 0.34391 0.34717 0.34941 0.35011 0.35163 0.35219 0.35241 0.35257 0.35268 0.35423 0.35497 0.36324 0.38081 0.39247 0.39548 0.41681 0.42058 0.42439 0.43716 0.44972 0.45600 0.45885 0.46190 0.46286 0.46519 0.46827 0.46975 0.47531 0.48616 0.55562 0.78115 0.87805 1.61713 RFO step: Lambda=-1.99353326D-07. 1 2 0.00103470 0.00000047 0.00000036 0.00000003 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 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 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 2.67523 2.66036 2.60120 2.06972 2.41694 2.85824 2.84715 2.83452 2.87705 2.09137 2.09468 2.66480 2.70539 2.68356 2.90696 2.10200 2.08793 2.90901 2.10400 2.08553 2.68830 2.79625 2.69691 2.64127 2.06899 2.06652 2.08633 2.08807 2.08782 2.08604 2.08693 2.08801 2.77578 2.60118 2.79564 2.06404 2.68851 2.68800 2.66214 2.06888 2.66495 2.06635 2.67451 2.06990 2.67173 2.07040 2.07003 2.08762 1.82876 1.93424 1.95171 1.96723 1.93843 1.87019 1.93259 1.91020 1.93721 1.87270 2.13197 2.09781 2.05193 2.02188 2.11397 2.14732 1.97065 1.91214 1.86383 1.93658 1.90481 1.87181 1.97168 1.91325 1.87461 1.92937 1.90397 1.86722 2.05574 2.10300 2.12443 2.09460 2.08667 2.10189 2.11354 2.04570 2.12393 2.09586 2.05980 2.12753 1.92995 1.96488 1.91318 1.89245 1.88699 1.87399 1.93610 1.96050 1.91603 1.88259 1.89043 1.87581 2.14908 2.13233 2.00177 2.11134 1.95459 2.21720 2.14861 2.03833 2.09606 2.10780 2.10360 2.07179 2.10405 2.09688 2.08212 2.10447 2.07850 2.10016 2.10077 2.08766 2.09474 2.09985 2.08922 2.09411 2.08542 2.09794 2.09983 -3.13582 0.01096 -0.00940 -3.14042 0.19994 -2.93364 -1.33633 2.86139 0.82434 2.73589 0.65042 -1.38663 2.76809 -1.34724 0.67453 -1.31274 0.85512 2.87689 -1.34331 0.81676 2.83955 2.74694 -1.37618 0.64661 2.64156 -0.55985 -1.58023 1.50155 0.48352 -2.71788 -0.05026 3.08603 -3.13354 0.00275 0.07280 -3.07688 -3.12592 0.00759 3.12394 -0.01055 -0.01208 3.13662 -1.00811 1.11168 -3.08690 3.12067 -1.04272 1.04189 1.06174 -3.10164 -1.01704 -1.03056 1.07791 -3.11927 3.10146 -1.07324 1.01276 1.05290 -3.12181 -1.03580 0.01127 -3.13415 -3.13751 0.00026 -3.13729 0.00803 0.01168 -3.12618 3.12522 -0.01334 -0.00832 3.13631 -0.00141 3.13703 -3.13900 -0.00056 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-0.00002 -0.00016 0.00015 0.00012 -0.00011 -0.00002 0.00006 -0.00009 0.00003 -0.00005 0.00007 -0.00002 -0.00003 0.00001 0.00003 -0.00008 0.00016 0.00000 -0.00007 0.00004 -0.00005 -0.00016 0.00028 0.00000 0.00005 -0.00012 -0.00006 0.00004 -0.00007 0.00003 -0.00030 0.00000 0.00030 0.00012 -0.00039 0.00027 0.00024 -0.00008 -0.00017 0.00008 0.00026 -0.00034 0.00009 -0.00005 -0.00004 0.00003 0.00000 -0.00003 0.00001 0.00003 -0.00004 -0.00004 0.00002 0.00002 -0.00008 -0.00012 -0.00024 -0.00014 -0.00062 -0.00097 0.00037 0.00048 0.00050 0.00022 0.00033 0.00034 -0.00038 -0.00040 -0.00030 -0.00013 -0.00015 -0.00005 -0.00047 -0.00048 -0.00042 -0.00060 -0.00061 -0.00055 -0.00033 -0.00006 -0.00028 -0.00001 -0.00051 -0.00023 -0.00048 -0.00044 -0.00074 -0.00070 0.00033 0.00068 0.00059 0.00094 0.00030 0.00044 0.00027 0.00040 -0.00104 -0.00107 -0.00103 -0.00086 -0.00090 -0.00086 -0.00110 -0.00114 -0.00110 -0.00082 -0.00068 -0.00058 -0.00071 -0.00057 -0.00046 -0.00078 -0.00064 -0.00054 -0.00006 0.00036 -0.00019 0.00023 -0.00017 -0.00037 -0.00003 -0.00024 -0.00041 -0.00023 -0.00077 -0.00058 0.00031 0.00011 -0.00012 -0.00032 -0.00019 -0.00006 0.00001 0.00014 0.00030 0.00017 0.00017 0.00004 -0.00065 -0.00059 -0.00053 -0.00048 0.00002 0.00006 -0.00003 0.00001 0.00021 -0.00002 0.00027 0.00004 -0.00018 -0.00001 -0.00021 -0.00004 -0.00029 -0.00018 -0.00006 0.00005 0.00015 0.00006 -0.00002 -0.00011 0.00008 0.00017 -0.00003 0.00006 2.67501 2.66035 2.60121 2.06974 2.41691 2.85809 2.84722 2.83461 2.87707 2.09135 2.09472 2.66488 2.70526 2.68353 2.90690 2.10198 2.08794 2.90915 2.10404 2.08549 2.68829 2.79621 2.69695 2.64126 2.06897 2.06652 2.08633 2.08808 2.08780 2.08605 2.08689 2.08800 2.77579 2.60123 2.79591 2.06396 2.68859 2.68806 2.66208 2.06878 2.66496 2.06627 2.67451 2.06989 2.67167 2.07039 2.07004 2.08785 1.82877 1.93420 1.95191 1.96725 1.93858 1.87026 1.93265 1.91000 1.93719 1.87263 2.13199 2.09774 2.05199 2.02199 2.11400 2.14718 1.97050 1.91200 1.86386 1.93673 1.90480 1.87194 1.97193 1.91304 1.87460 1.92935 1.90381 1.86737 2.05586 2.10289 2.12441 2.09465 2.08658 2.10192 2.11350 2.04577 2.12391 2.09582 2.05980 2.12755 1.92987 1.96504 1.91317 1.89238 1.88703 1.87395 1.93594 1.96078 1.91603 1.88264 1.89032 1.87575 2.14913 2.13226 2.00179 2.11104 1.95459 2.21749 2.14873 2.03794 2.09633 2.10804 2.10352 2.07162 2.10413 2.09714 2.08178 2.10456 2.07846 2.10012 2.10080 2.08766 2.09471 2.09986 2.08925 2.09407 2.08538 2.09796 2.09985 -3.13591 0.01084 -0.00965 -3.14056 0.19932 -2.93461 -1.33596 2.86187 0.82484 2.73610 0.65075 -1.38629 2.76770 -1.34764 0.67422 -1.31287 0.85498 2.87683 -1.34378 0.81628 2.83913 2.74634 -1.37679 0.64606 2.64122 -0.55991 -1.58051 1.50154 0.48302 -2.71812 -0.05074 3.08558 -3.13428 0.00205 0.07313 -3.07620 -3.12533 0.00853 3.12425 -0.01012 -0.01181 3.13701 -1.00915 1.11061 -3.08793 3.11981 -1.04361 1.04104 1.06064 -3.10278 -1.01813 -1.03138 1.07723 -3.11985 3.10076 -1.07381 1.01229 1.05212 -3.12245 -1.03634 0.01122 -3.13379 -3.13770 0.00048 -3.13746 0.00766 0.01165 -3.12642 3.12481 -0.01356 -0.00909 3.13573 -0.00110 3.13714 -3.13912 -0.00088 3.13838 -0.02357 -0.00670 3.11453 0.00792 -3.11266 3.13710 0.01652 -2.91692 0.22671 0.23616 -2.90341 -3.13131 0.02760 0.00829 -3.11598 3.13188 0.00056 -0.00773 -3.13905 -0.00357 -3.13839 3.12085 -0.01396 0.00244 -3.13540 3.13363 -0.00421 -0.00186 -3.14067 3.13293 -0.00588 0.00242 3.14123 3.14025 -0.00412 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000126 0.000020 0.005058 0.001035 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.672655e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 4 4 4 5 5 5 6 6 7 8 8 8 9 9 9 10 10 11 12 12 13 14 14 14 15 15 15 16 17 17 18 19 19 20 20 21 21 22 22 23 23 24 7 17 11 40 16 5 8 9 6 25 26 7 11 10 14 27 28 15 29 30 12 16 13 13 31 32 33 34 35 36 37 38 18 18 19 39 20 21 22 41 23 42 24 43 24 44 45 1.4157 1.4078 1.3765 1.0952 1.279 1.5125 1.5066 1.5 1.5225 1.1067 1.1085 1.4102 1.4316 1.4201 1.5383 1.1123 1.1049 1.5394 1.1134 1.1036 1.4226 1.4797 1.4271 1.3977 1.0949 1.0936 1.104 1.105 1.1048 1.1039 1.1044 1.1049 1.4689 1.3765 1.4794 1.0922 1.4227 1.4224 1.4087 1.0948 1.4102 1.0935 1.4153 1.0953 1.4138 1.0956 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 11 5 5 8 4 4 4 6 6 25 5 5 7 1 1 6 4 4 4 14 14 27 4 4 4 15 15 29 7 7 12 2 2 6 10 10 13 11 11 12 8 8 8 33 33 34 9 9 9 36 36 37 3 3 10 1 1 18 16 16 17 17 17 20 19 19 22 19 19 23 20 20 24 21 21 24 22 22 23 1 2 4 4 4 5 5 5 5 5 5 6 6 6 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 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 22 22 22 23 23 23 24 24 24 17 40 8 9 9 6 25 26 25 26 26 7 11 11 6 10 10 14 27 28 27 28 28 15 29 30 29 30 30 12 16 16 6 13 13 13 31 31 12 32 32 33 34 35 34 35 35 36 37 38 37 38 38 10 18 18 18 19 19 17 39 39 20 21 21 22 41 41 23 42 42 24 43 43 24 44 44 23 45 45 119.6116 104.7799 110.8238 111.825 112.714 111.0639 107.1537 110.7292 109.4462 110.994 107.298 122.1527 120.1957 117.5671 115.8451 121.1218 123.0324 112.91 109.5574 106.7898 110.9577 109.1377 107.2467 112.9689 109.6209 107.4072 110.5449 109.0892 106.984 117.7851 120.4927 121.7208 120.0116 119.5573 120.4295 121.0972 117.2102 121.6923 120.0837 118.0177 121.8984 110.5777 112.5796 109.6171 108.4294 108.1164 107.372 110.9302 112.3282 109.7806 107.8647 108.3139 107.4762 123.1335 122.1734 114.6928 120.9709 111.9899 127.036 123.1061 116.7879 120.0956 120.7679 120.5273 118.7047 120.5532 120.1427 119.2969 120.5774 119.0894 120.3304 120.3651 119.6141 120.0197 120.3124 119.7037 119.9836 119.4856 120.2031 120.3111 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 17 17 7 7 40 40 8 8 8 9 9 9 5 5 5 9 9 9 5 5 5 8 8 8 4 4 25 25 26 26 5 5 11 11 5 5 7 7 1 1 6 6 4 4 4 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 7 7 16 16 7 7 12 12 2 2 6 6 10 10 31 31 3 3 10 10 1 1 19 19 1 1 18 18 17 17 21 21 17 17 20 20 19 19 41 41 19 19 42 42 20 20 43 43 21 21 44 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 7 7 17 17 11 11 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 6 6 6 6 6 6 7 7 7 7 11 11 11 11 10 10 10 10 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 12 12 12 12 16 16 16 16 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 6 10 18 19 6 13 6 25 26 6 25 26 14 27 28 14 27 28 15 29 30 15 29 30 7 11 7 11 7 11 1 10 1 10 2 13 2 13 12 16 12 16 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 13 31 13 31 3 18 3 18 12 32 12 32 11 32 11 32 17 39 17 39 16 39 16 39 20 21 20 21 22 41 22 41 23 42 23 42 24 43 24 43 24 44 24 44 23 45 23 45 22 45 22 -179.6694 0.6281 -0.5388 -179.9327 11.4556 -168.0851 -76.5661 163.9453 47.2312 156.7548 37.2662 -79.4479 158.5998 -77.1909 38.6475 -75.2143 48.995 164.8334 -76.9658 46.7968 162.6943 157.388 -78.8495 37.0481 151.35 -32.0769 -90.5407 86.0324 27.7038 -155.7231 -2.8798 176.8164 -179.5387 0.1575 4.1709 -176.2925 -179.1018 0.4348 178.9887 -0.6046 -0.6919 179.7148 -57.7606 63.6947 -176.8661 178.8014 -59.7433 59.6959 60.8335 -177.7112 -58.272 -59.0469 61.7599 -178.721 177.7008 -61.4923 58.0267 60.3269 -178.8663 -59.3472 0.6459 -179.5733 -179.7661 0.0146 -179.7537 0.4601 0.6693 -179.1169 179.062 -0.7642 -0.4767 179.6971 -0.0807 179.7386 -179.8516 -0.0323 179.8268 -1.3474 -0.3847 178.4411 0.4367 -178.3517 179.7327 0.9443 -167.0897 13.0233 13.5613 -166.3257 -179.4122 1.5781 0.4768 -178.5329 179.4313 0.0328 -0.458 -179.8565 -0.1943 -179.8158 178.8237 -0.7978 0.1565 -179.6352 179.5475 -0.2442 -0.1153 -179.9508 179.5047 -0.3309 0.1341 179.9694 179.9252 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 302.2188999999998 AuxInfo=1/0/N:14,15,8,9,24,22,23,20,21,12,13,18,5,19,10,6,11,16,17,7,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1/rA:45OOO1NCC3C3CCC3C3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s6;s4;s4;s7;s2s6;s10;s11s12;s8;s9;s3s10;s1;s16s17;s17;s19;s19;s20;s21;s22s23;s5;s5;s8;s8;s9;s9;s12;s13;s14;s14;s14;s15;s15;s15;s18;s2;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.759175 0.000000 4.074246 6.366549 0.000000 4.001227 2.698090 7.088787 0.000000 2.779420 2.837957 6.091616 1.462343 0.000000 2.361237 2.397943 4.773227 2.455753 1.495506 0.000000 1.371878 3.665176 3.592921 3.629695 2.509104 1.395047 0.000000 4.103423 3.333431 6.884158 1.462440 2.402458 2.889033 3.754343 0.000000 4.896649 3.911370 8.373288 1.462583 2.402645 3.746177 4.823543 2.402671 0.000000 2.429065 4.147958 2.363055 4.769970 3.788307 2.415088 1.393943 4.738290 6.075882 0.000000 3.644176 1.362988 5.028257 2.914704 2.500855 1.395034 2.413958 3.313128 4.300796 2.785086 0.000000 3.694618 3.655631 2.844505 5.028501 4.293090 2.797604 2.421566 5.014629 6.439039 1.396812 2.419393 0.000000 4.159920 2.378010 4.236801 4.254369 3.785602 2.418349 2.789077 4.399574 5.672550 2.411981 1.395615 1.395350 0.000000 5.612979 4.043094 8.193337 2.442567 3.746307 4.282324 5.225067 1.516635 2.835015 6.103040 4.399290 6.191483 5.415558 0.000000 5.436944 4.146005 8.915098 2.442681 2.860613 4.217559 5.348140 3.746012 1.516643 6.595201 4.682073 6.907700 6.070462 4.212225 0.000000 2.851096 5.618739 1.223229 6.033701 4.974725 3.751974 2.466709 5.886565 7.259307 1.470881 4.255797 2.493360 3.766589 7.269132 7.805696 0.000000 1.386564 6.002466 3.548649 5.355655 4.164936 3.630111 2.369958 5.302672 6.216827 2.789097 4.783330 4.185594 5.004215 6.779803 6.768527 2.434875 0.000000 2.412657 6.397836 2.358629 6.228250 5.072819 4.191076 2.797543 6.081697 7.257055 2.502703 5.070114 3.798629 4.913035 7.525344 7.817188 1.476851 1.342523 0.000000 2.401354 7.155764 4.819745 6.066098 4.916040 4.759170 3.674199 6.022907 6.648120 4.261299 6.036577 5.656287 6.410701 7.447617 7.174553 3.814915 1.476617 2.463681 0.000000 3.634340 8.359230 5.184459 7.412642 6.197879 5.971614 4.803959 7.414379 7.967900 5.158574 7.193530 6.537304 7.434497 8.844088 8.387456 4.401249 2.491150 2.949394 1.397229 0.000000 2.820974 7.276154 5.972763 5.687096 4.731351 4.962326 4.170819 5.595880 6.013559 5.055159 6.325076 6.402571 6.940296 6.908757 6.630318 4.890356 2.491219 3.670983 1.397180 2.415994 0.000000 4.775316 9.496108 6.549072 8.281152 7.128895 7.111390 6.040583 8.285184 8.642563 6.509968 8.397630 7.897667 8.740805 9.651923 9.036676 5.786380 3.772204 4.323640 2.420055 1.394835 2.789825 0.000000 4.189654 8.558200 7.189269 6.780420 5.898619 6.287839 5.550374 6.707152 6.882601 6.428352 7.666855 7.786541 8.324565 7.916669 7.434656 6.166587 3.772227 4.844671 2.419947 2.789614 1.394907 2.415929 0.000000 4.997589 9.584326 7.435916 8.005715 7.000820 7.246398 6.352382 7.978171 8.163097 7.052348 8.604480 8.445090 9.133164 9.240576 8.609576 6.542887 4.270959 5.106777 2.794342 2.415796 2.416095 1.394703 1.394938 0.000000 3.301529 2.985834 6.527806 2.129720 1.096116 2.065247 3.051037 3.372079 2.683986 4.258003 2.840814 4.690352 4.112784 4.566962 2.509048 5.436374 4.637669 5.539101 5.329704 6.495644 5.211095 7.394116 6.295688 7.307152 0.000000 2.331287 3.909598 6.149803 2.098733 1.096812 2.161706 2.630261 2.685658 2.623928 4.018082 3.416708 4.817702 4.573714 4.072557 3.205138 4.957841 3.632858 4.738206 4.115565 5.423611 3.741030 6.238042 4.846990 5.996033 1.756410 0.000000 3.773869 4.267914 6.843155 2.129510 2.666557 3.250352 3.779443 1.097799 2.715625 4.845832 4.007841 5.389487 5.027995 2.147421 4.121806 5.787884 4.842924 5.733113 5.356698 6.752101 4.770745 7.517116 5.803167 7.109886 3.695186 2.483164 0.000000 3.926971 3.000512 6.093889 2.127497 2.694470 2.564926 3.306923 1.094796 3.369561 4.031857 2.748402 4.157600 3.590756 2.107240 4.562904 5.200591 5.037596 5.599161 5.967367 7.326233 5.766667 8.324963 6.991890 8.179958 3.692676 3.111280 1.763343 0.000000 4.720008 4.780040 8.463553 2.135364 2.712377 4.114222 4.944772 2.684212 1.097149 6.272246 4.933339 6.843757 6.265537 3.216306 2.155358 7.298727 5.932476 7.081765 6.138972 7.442450 5.322908 7.981860 6.054257 7.371769 3.097645 2.463669 2.533996 3.715028 0.000000 5.862034 4.300600 9.178068 2.120338 3.365041 4.566837 5.702346 2.681797 1.094313 6.880035 4.905816 7.115688 6.238640 2.478464 2.089695 8.104280 7.172113 8.172017 7.618284 8.960777 6.930773 9.617423 7.761180 9.081082 3.675986 3.651058 3.114137 3.670799 1.769407 0.000000 4.592894 4.521456 2.589546 6.077887 5.379080 3.883645 3.413185 5.988428 7.502511 2.170080 3.397227 1.086167 2.145564 7.088805 7.968559 2.735077 4.854055 4.192227 6.326445 7.066293 7.193569 8.452620 8.559335 9.116517 5.752496 5.887486 6.360329 5.062907 7.916117 8.145059 0.000000 5.246663 2.618183 4.909105 4.925191 4.657660 3.404523 3.875878 5.063579 6.316569 3.395627 2.158206 2.150233 1.086806 5.861627 6.657242 4.640841 6.067540 5.889642 7.487035 8.486131 8.023197 9.805797 9.408073 10.217730 4.910647 5.532193 5.813520 4.228788 7.019559 6.757971 2.460332 0.000000 6.179336 3.629194 8.552945 2.634272 4.024860 4.486311 5.603630 2.178931 3.050556 6.401080 4.296992 6.275569 5.298092 1.095644 4.167041 7.683641 7.415167 8.096782 8.194291 9.582498 7.746823 10.453655 8.801654 10.104559 4.677732 4.588182 3.071455 2.560419 3.729854 2.529230 7.139446 5.569188 0.000000 6.101863 4.891382 9.022190 2.867613 4.186447 4.999159 5.916688 2.186891 2.691145 6.921257 5.283448 7.135027 6.390850 1.094541 4.092287 8.034224 7.257626 8.131649 7.737624 9.128443 7.016952 9.802776 7.874296 9.243019 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0.97304 0.93505 0.28331 0.15339 0.07597 1.17418 0.81405 0.72317 0.68774 0.87856 0.89024 0.92413 0.17222 0.10539 0.18889 1.17416 0.81382 0.73903 0.36587 0.91817 0.90455 0.84518 -0.07127 -0.08867 0.26655 1.17428 0.81360 0.76700 0.32444 0.84245 0.90446 0.84418 0.04957 0.06354 0.18236 1.17426 0.81419 0.73357 0.59867 0.91566 0.95631 0.79025 0.11992 0.18384 0.02237 1.17426 0.81419 0.73412 0.59052 0.95359 0.80634 0.90357 0.20020 0.07774 0.06866 1.17419 0.81377 0.74753 0.42297 0.93295 0.90836 0.83266 -0.05527 -0.22470 0.23626 1.17436 0.81379 0.77264 0.30982 0.81301 0.95276 0.80668 0.06537 -0.04882 0.17864 1.17435 0.81397 0.75234 0.57571 0.91629 0.96407 0.74820 0.07609 0.17025 0.21087 1.17429 0.81403 0.74656 0.55404 0.94788 0.91268 0.79317 0.12633 0.06906 0.23971 1.17419 0.81431 0.72505 0.68473 0.89591 0.91970 0.91682 0.17291 0.21749 0.22737 1.17419 0.81428 0.72482 0.68830 0.92576 0.92867 0.87747 0.22869 0.25090 0.12948 1.17445 0.81377 0.78305 0.29974 0.93332 0.87960 0.73021 0.04915 0.08606 0.17110 1.17439 0.81371 0.77518 0.30312 0.77437 0.96881 0.81187 -0.10619 -0.02083 0.19944 1.17426 0.81393 0.74426 0.56656 0.94322 0.91412 0.80783 0.22405 0.04445 0.24826 1.17429 0.81379 0.75449 0.43314 0.91229 0.91559 0.80891 -0.14786 -0.14101 0.15906 1.17434 0.81396 0.75292 0.54559 0.91094 0.94270 0.78243 0.05774 0.18821 0.21881 1.17434 0.81396 0.75237 0.54454 0.94307 0.91220 0.77854 0.18093 0.06320 0.22809 1.17437 0.81408 0.75483 0.51825 0.93544 0.91485 0.77603 0.15813 -0.02191 0.22476 1.17438 0.81409 0.75543 0.51400 0.91383 0.93652 0.77564 -0.03022 0.15787 0.22207 1.17439 0.81411 0.75740 0.51743 0.92670 0.92591 0.76919 0.08024 0.07081 0.20284 0.51781 0.22335 0.51819 0.22488 0.51978 0.28566 0.51945 0.23322 0.52008 0.29080 0.52186 0.23330 0.51284 0.20146 0.51462 0.22625 0.51112 0.24942 0.51785 0.25872 0.51395 0.26037 0.51257 0.26614 0.51766 0.24861 0.51390 0.25559 0.51112 0.21260 0.47584 0.14071 0.51942 0.22805 0.51808 0.23139 0.51978 0.24213 0.52022 0.24518 0.51992 0.24163 0.3068 6.7612 0.4691 6.7844 -129.8441 -148.0062 -142.1150 1.5346 2.8552 -3.1422 10.1443 -8.0177 -2.1266 1.5346 2.8552 -3.1422 167.6663 74.8569 2.5344 -26.8270 31.0853 16.9420 -4.4339 -10.8260 7.8699 -13.8352 -7220.4235 -4141.2450 -746.3244 98.0554 98.5672 347.8015 -70.8581 -15.2962 3.0402 -1752.0276 -1442.4675 -805.5276 8.4789 -8.8682 -1.8140 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 302.2188999999998 AuxInfo=1/0/N:14,15,8,9,24,22,23,20,21,12,13,18,5,19,10,6,11,16,17,7,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1/rA:45OOO1NCC3C3CCC3C3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s6;s4;s4;s7;s2s6;s10;s11s12;s8;s9;s3s10;s1;s16s17;s17;s19;s19;s20;s21;s22s23;s5;s5;s8;s8;s9;s9;s12;s13;s14;s14;s14;s15;s15;s15;s18;s2;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.826445 0.000000 4.182070 6.499981 0.000000 4.224150 2.528593 7.360457 0.000000 2.838294 2.889949 6.256945 1.512515 0.000000 2.394411 2.432205 4.910840 2.502175 1.522469 0.000000 1.415672 3.694720 3.697571 3.782588 2.567396 1.410153 0.000000 4.544007 3.265950 7.517582 1.506645 2.485539 3.131711 4.172654 0.000000 5.253958 3.618260 8.691389 1.499963 2.494892 3.800445 5.033813 2.503022 0.000000 2.469593 4.224169 2.427806 4.951220 3.887177 2.487640 1.420077 5.243141 6.281381 0.000000 3.701732 1.376496 5.149252 2.885490 2.561243 1.431628 2.430360 3.495109 4.203252 2.847879 0.000000 3.745213 3.697327 2.930096 5.128484 4.374014 2.852978 2.433889 5.446327 6.501788 1.422587 2.447462 0.000000 4.222104 2.422725 4.326153 4.292158 3.873639 2.481112 2.807130 4.714942 5.627047 2.455859 1.427145 1.397698 0.000000 5.977351 3.571434 8.521232 2.537875 3.837034 4.294902 5.417961 1.538299 3.182600 6.298968 4.199092 6.213496 5.276531 0.000000 5.915323 3.721326 9.114139 2.534104 3.189702 4.304702 5.572338 3.843517 1.539380 6.718690 4.472413 6.794069 5.822518 4.339488 0.000000 2.903343 5.703769 1.278990 6.261103 5.082213 3.831386 2.517674 6.456536 7.550246 1.479710 4.327449 2.535124 3.817125 7.577243 8.028844 0.000000 1.407803 6.097387 3.663073 5.619216 4.243615 3.694112 2.440405 5.823182 6.633134 2.845315 4.869534 4.266396 5.092639 7.238401 7.286510 2.502201 0.000000 2.423022 6.446531 2.407107 6.455829 5.135979 4.222993 2.816131 6.623442 7.610257 2.482568 5.105676 3.814170 4.936226 7.918204 8.188212 1.468882 1.376486 0.000000 2.393782 7.211134 4.962405 6.294154 4.934009 4.780293 3.722298 6.457383 7.084817 4.315696 6.090697 5.732652 6.482294 7.945837 7.802460 3.903652 1.479387 2.556631 0.000000 3.712925 8.529662 5.330372 7.665647 6.335144 6.101417 4.939820 7.717126 8.469540 5.275784 7.354532 6.690423 7.598882 9.175191 9.219090 4.515178 2.523103 3.051082 1.422699 0.000000 2.745254 7.207692 6.166598 5.875989 4.576198 4.866162 4.152142 6.136800 6.394989 5.092176 6.277320 6.444203 6.946257 7.668327 7.110030 5.008841 2.519853 3.809433 1.422426 2.447714 0.000000 4.843041 9.641340 6.723062 8.515723 7.228663 7.217010 6.166308 8.550414 9.149479 6.630537 8.539639 8.051354 8.896938 10.028345 9.921990 5.919936 3.815262 4.454199 2.458918 1.408745 2.822231 0.000000 4.150790 8.497588 7.403998 6.952603 5.753946 6.211125 5.557956 7.160077 7.276049 6.487194 7.634637 7.849835 8.348896 8.674424 8.005024 6.305431 3.814667 5.004852 2.460268 2.823348 1.410233 2.443701 0.000000 5.025914 9.635047 7.649950 8.211102 6.988800 7.271699 6.432333 8.311676 8.626939 7.156026 8.669821 8.567207 9.235275 9.810028 9.386387 6.696253 4.326760 5.271926 2.847402 2.450173 2.449540 1.415288 1.413817 0.000000 3.253383 3.249099 6.663080 2.121294 1.106705 2.159769 3.084595 3.406159 2.541067 4.352124 3.042787 4.823255 4.311260 4.645169 2.729804 5.499542 4.591202 5.507751 5.185090 6.607419 4.687409 7.432583 5.797258 7.093405 0.000000 2.459132 3.915632 6.346429 2.168691 1.108457 2.180783 2.727216 2.651608 2.923845 4.135787 3.450267 4.902265 4.643527 4.167707 3.872812 5.102747 3.775077 4.863696 4.205631 5.581893 3.710071 6.366205 4.814177 6.051844 1.784095 0.000000 4.686450 4.308509 8.026286 2.151574 2.877599 3.789182 4.645129 1.112331 2.674439 5.827295 4.430126 6.240844 5.656512 2.197200 4.186464 6.899899 5.885759 6.839155 6.272712 7.481643 5.789276 8.161022 6.647661 7.798217 3.731845 2.627764 0.000000 3.936577 3.206209 6.572270 2.110086 2.523445 2.657074 3.468647 1.104884 3.412113 4.402233 3.055334 4.638029 4.078808 2.168307 4.633571 5.557403 5.121820 5.788469 5.889078 7.086360 5.798072 8.025673 6.917761 7.959345 3.598803 2.622221 1.785165 0.000000 5.081429 4.504609 8.864383 2.147349 2.643862 4.134237 5.167757 2.915066 1.113388 6.522017 4.847254 6.964657 6.265929 3.850141 2.193696 7.655748 6.383625 7.500191 6.608416 7.958875 5.746945 8.497302 6.476793 7.848253 2.612230 2.666292 2.672724 3.760629 0.000000 6.129494 4.070550 9.469649 2.111469 3.409922 4.601938 5.864178 2.553716 1.103613 7.062194 4.839901 7.188812 6.227487 2.723230 2.167684 8.356847 7.500246 8.458726 7.944038 9.297313 7.256798 9.953008 8.084145 9.414520 3.614409 3.763996 2.658000 3.622298 1.781977 0.000000 4.618904 4.600045 2.595717 6.197492 5.468244 3.947302 3.414128 6.456766 7.575926 2.155657 3.452607 1.094861 2.181782 7.131810 7.826622 2.716212 4.896520 4.160315 6.374838 7.175004 7.233615 8.570447 8.621032 9.220990 5.892277 5.972664 7.262129 5.605856 8.057816 8.239019 0.000000 5.314667 2.630142 5.022406 4.899726 4.727263 3.456345 3.900197 5.301129 6.164692 3.457375 2.167678 2.182828 1.093554 5.585126 6.233858 4.715136 6.169693 5.933878 7.570844 8.668167 8.034648 9.978190 9.435505 10.328731 5.114708 5.579995 6.326076 4.744243 6.929788 6.656859 2.550743 0.000000 6.161026 2.928787 8.256349 2.788969 4.034935 4.186596 5.363104 2.186120 3.603927 6.062921 3.726439 5.736262 4.660018 1.104038 4.459377 7.414956 7.426222 7.953256 8.303586 9.547870 8.151676 10.509547 9.262811 10.388642 4.790509 4.595426 3.113845 2.518697 4.461245 3.260750 6.586096 4.789813 0.000000 6.718666 4.134786 9.496689 2.865273 4.319404 5.030220 6.238242 2.211923 2.959623 7.208787 4.954109 7.131567 6.120702 1.104961 4.036683 8.513102 8.025325 8.797492 8.635027 9.898189 8.203034 10.667350 9.120023 10.321302 4.949989 4.652575 2.573619 3.108601 3.640336 2.162899 8.076312 6.383873 1.791971 0.000000 6.411818 4.446998 8.782160 3.481663 4.622168 4.965274 5.916609 2.174440 4.157253 6.712815 4.914205 6.658717 5.841826 1.104824 5.404844 7.886759 7.563480 8.199559 8.230614 9.361744 8.022764 10.191188 8.979821 10.024814 5.531182 4.776709 2.528581 2.487880 4.674208 3.645634 7.509955 6.143324 1.788325 1.780609 0.000000 6.390995 3.252831 9.189469 2.802002 3.644961 4.458961 5.812139 4.041131 2.191422 6.802384 4.265780 6.645133 5.517472 4.228283 1.103883 8.195596 7.778324 8.543123 8.456940 9.877897 7.900797 10.682003 8.890046 10.245384 3.307696 4.506249 4.612758 4.780354 3.114684 2.520215 7.618646 5.744105 4.094312 3.930876 5.328724 0.000000 5.404766 3.770609 8.565102 2.844129 2.949394 3.976530 5.113133 4.306935 2.209301 6.240400 4.267588 6.396913 5.552154 5.054698 1.104356 7.482257 6.719390 7.602880 7.232354 8.647059 6.558364 9.360021 7.477956 8.848238 2.156566 3.659679 4.656493 4.912773 2.575820 3.105386 7.415960 6.045753 5.120097 4.927083 6.110011 1.784969 0.000000 6.807630 4.794021 10.156068 3.478883 4.147039 5.360879 6.586436 4.642702 2.177564 7.772562 5.577307 7.888733 6.924013 5.030175 1.104925 9.047897 8.150184 9.124075 8.532465 9.932447 7.704139 10.524015 8.457857 9.864225 3.624167 4.677170 4.810717 5.532925 2.515672 2.497034 8.921721 7.313571 5.249620 4.520850 6.052841 1.790513 1.781391 0.000000 3.412600 7.526069 2.644482 7.523013 6.190713 5.314777 3.908199 7.648725 8.650812 3.468653 6.176343 4.705810 5.917113 8.946013 9.231942 2.190149 2.143712 1.092241 2.825166 2.784563 4.210799 4.134366 5.202606 5.179202 6.529657 5.851742 7.806331 6.798077 8.485451 9.501712 4.873015 6.871188 9.000666 9.834473 9.175080 9.612854 8.617888 10.145085 0.000000 4.667542 1.095246 7.020837 1.494145 2.242217 2.389806 3.788162 2.414919 2.548837 4.634049 1.965581 4.405014 3.287015 2.860606 2.879514 6.080635 6.031373 6.600979 6.973257 8.334826 6.779682 9.339299 7.986032 9.193209 2.658968 3.230570 3.392858 2.653342 3.453537 3.005287 5.399186 3.666521 2.495035 3.304164 3.848126 2.591531 3.096521 3.944361 7.693101 0.000000 4.102785 8.800986 4.754672 8.198334 6.875825 6.413994 5.128803 8.192014 9.134524 5.171653 7.545503 6.534552 7.589353 9.591093 9.878990 4.158541 2.748634 2.754265 2.187911 1.094803 3.444848 2.166231 3.917943 3.436456 7.212166 6.214950 8.052672 7.447469 8.719622 9.950547 6.863932 8.618164 9.880251 10.395101 9.728730 10.453869 9.305974 10.661523 2.151925 8.725676 0.000000 2.371911 6.348906 6.280873 4.908281 3.616754 4.114018 3.664980 5.312698 5.348079 4.813331 5.536762 6.059220 6.363606 6.850290 6.022873 5.044705 2.724212 4.084154 2.175163 3.436657 1.093467 3.915673 2.177579 3.441684 3.653043 2.771050 5.001184 5.096743 4.706813 6.244289 6.952499 7.429754 7.327375 7.320309 7.306022 6.831343 5.477095 6.612649 4.712347 5.851549 4.347708 0.000000 5.822272 10.635297 7.226725 9.566161 8.286670 8.207481 7.095378 9.544392 10.227120 7.430339 9.496186 8.837562 9.766494 10.999395 11.014260 6.569578 4.691419 5.115496 3.447803 2.170108 3.917552 1.095344 3.437967 2.180360 8.510970 7.428291 9.147378 8.976856 9.575035 11.014654 9.267299 10.834110 11.477540 11.664283 11.107782 11.765841 10.450433 11.618679 4.594391 10.367216 2.485779 5.010993 0.000000 4.778470 8.731225 8.326292 6.967531 5.885346 6.584472 6.137438 7.232693 7.063952 7.202057 8.010016 8.509311 8.864867 8.719702 7.759206 7.179051 4.690773 5.952222 3.449768 3.918948 2.172628 3.438215 1.095606 2.178864 5.827471 4.933983 6.624770 7.155603 6.156668 7.837211 9.350418 9.932386 9.379095 9.038021 9.065396 8.721858 7.269327 8.077790 6.232132 8.112336 5.013545 2.505324 4.346042 0.000000 6.090680 10.624349 8.710565 9.080551 7.912059 8.292015 7.502388 9.162832 9.385431 8.250093 9.702606 9.659802 10.308356 10.644816 10.144928 7.780952 5.422169 6.347135 3.942815 3.442298 3.442821 2.182385 2.182216 1.095414 7.978914 6.945653 8.567897 8.872158 8.534116 10.138899 10.316068 11.401756 11.280873 11.098273 10.836943 11.053391 9.624232 10.539095 6.195551 10.132015 4.338552 4.348295 2.514359 2.514204 0.000000 0.3113711 0.1521944 0.1114712 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= 275 275 275 275 275 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 17391 NPrTT= 88977 LenC2= 14795 LenP2D= 45962. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 3.38D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 271 272 272 273 273 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1053.29427469468 -1053.33449840422 -0.040223709539 -1053.12963919715 0.204859207069 -1053.48391079237 -0.354271595213 -1053.64417537927 -0.160264586905 -1053.72733336744 -0.083157988164 -1053.74045657087 -0.013123203430 -1053.74390376694 -0.003447196076 -1053.74454208423 -0.000638317285 -1053.74457829266 -0.000036208429 -1053.74458428165 -0.000005988989 -1053.74454644134 0.000037840310 -1053.74454632908 0.000000112258 -1053.74454664445 -0.000000315370 -1053.74454711066 -0.000000466211 -1053.74454719774 -0.000000087078 -1053.74454719958 -0.000000001841 -1053.74454719966 -0.000000000079 -1053.74454719971 -0.000000000058 -1053.74454720 19 1.050244672770e+03 -6.489621028246e+03 2.368425399484e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807739396. IVT= 262288 IEndB= 262288 NGot= 2818572288 MDV= 2022165345 LenX= 2022165345 LenY= 2022085380 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.20697701e-01 2.66004860e+00 1.84576560e-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 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.013500443 0.014346334 -0.001459294 -0.022182374 -0.028957824 0.006096519 0.012252082 -0.075507546 -0.012713753 -0.006427207 0.000250661 0.002619683 0.009394203 -0.003170124 0.010112292 0.010827966 0.018247720 -0.005409900 -0.026171727 -0.008440706 0.001626064 -0.014701863 -0.004839542 -0.010884437 -0.015273435 0.002421702 0.014674301 0.023026501 -0.007810083 -0.003619589 0.002800277 -0.002010964 0.002170708 -0.017022657 -0.000432435 0.001561334 -0.003146706 -0.020891013 -0.004346086 -0.003818788 0.003226259 -0.015896074 0.002646082 0.012859474 0.011291588 0.001849416 0.051144300 0.008285986 0.025454632 0.025046492 0.003359823 -0.021175037 -0.029069715 -0.001676131 -0.020213014 -0.007557507 0.000431247 0.012256731 -0.007423833 0.004744140 -0.007669539 0.012581996 -0.003482959 0.007818364 -0.003785747 0.001926030 -0.002462643 0.008595947 -0.002925164 0.010090572 0.010419367 -0.000105921 -0.004884797 0.008430552 0.006450186 0.011970173 0.000816982 -0.000773372 0.012353668 0.004991736 -0.002449922 0.002978451 -0.006951841 0.005545752 0.011392913 0.006366151 -0.004803823 -0.002087458 -0.002535356 -0.008220763 0.006266203 -0.003997263 -0.001223942 -0.005800180 -0.000193259 0.001028054 -0.003555210 -0.001708731 0.004132716 -0.001643839 0.005955830 0.000249994 -0.000308883 -0.001960676 -0.006401348 -0.003845993 -0.004724211 0.000497903 0.003842225 -0.001692123 0.005082852 -0.002210105 0.005966761 0.002114762 0.004885150 0.001705983 -0.001374085 -0.001036794 0.030194185 -0.007556617 -0.002931880 -0.006024456 0.001466915 -0.005924915 -0.002403358 -0.000436993 0.005438064 -0.001954666 0.002067946 -0.001337565 0.005913032 -0.002035377 0.004788493 0.004561513 0.000258755 0.075507546 0.012461772 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1053.78810261392 -1053.78813398098 -0.000031367060 -1053.78813383009 0.000000150891 -1053.78813411199 -0.000000281904 -1053.78813413405 -0.000000022061 -1053.78813415346 -0.000000019405 -1053.78813415401 -0.000000000553 -1053.78813415403 -0.000000000024 -1053.78813415404 -0.000000000010 -1053.78813415 9 1.048543216383e+03 -6.410119616261e+03 2.329799847323e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=807739396. IVT= 262288 IEndB= 262288 NGot= 2818572288 MDV= 2022165345 LenX= 2022165345 LenY= 2022085380 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= 39903 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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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 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 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 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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 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13227 0.85939 0.94196 0.90654 0.98570 1.20547 1.25743 0.17782 0.39040 0.45878 1.13232 0.85939 0.94396 0.91461 1.08541 1.13196 1.22718 0.33454 0.28223 0.50331 1.13253 0.85917 0.97332 0.86762 1.33049 1.03790 0.99571 0.45997 0.22719 0.37301 1.15944 0.83084 0.81848 0.81273 1.04463 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0.18567 1.17448 0.81370 0.77671 0.34958 0.76344 0.94756 0.80443 -0.08290 -0.04101 0.21253 1.17429 0.81396 0.74361 0.57125 0.94289 0.90586 0.79647 0.19079 0.03208 0.26519 1.17434 0.81385 0.75321 0.45955 0.90445 0.90803 0.79896 -0.15906 -0.15477 0.18373 1.17437 0.81400 0.75198 0.56367 0.90394 0.94000 0.76912 0.06046 0.16959 0.22582 1.17438 0.81398 0.75217 0.55926 0.94407 0.90331 0.76345 0.16438 0.05966 0.23344 1.17441 0.81411 0.75440 0.53292 0.93181 0.90826 0.76569 0.15099 -0.02715 0.23299 1.17441 0.81412 0.75445 0.53110 0.90708 0.93360 0.76521 -0.03717 0.15002 0.23264 1.17443 0.81414 0.75713 0.53479 0.92126 0.91931 0.75708 0.07386 0.06668 0.21972 0.51173 0.24389 0.51118 0.23674 0.51352 0.27269 0.51380 0.23991 0.51371 0.27553 0.51654 0.26636 0.50929 0.21030 0.51106 0.23541 0.50730 0.24539 0.51186 0.28021 0.50821 0.26584 0.50831 0.25393 0.51149 0.26969 0.50853 0.26946 0.50950 0.24147 0.42651 0.16936 0.51658 0.24850 0.51449 0.23099 0.51541 0.25225 0.51584 0.25603 0.51533 0.25096 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 O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.315772 -0.414911 -0.256907 -0.271898 -0.476898 0.154338 0.019934 -0.310168 -0.308307 0.238038 0.122078 -0.389998 -0.373836 -0.680973 -0.671329 0.102233 0.281503 -0.436382 0.317717 -0.372963 -0.368109 -0.238422 -0.225457 -0.238400 0.244375 0.252081 0.213781 0.246285 0.210762 0.217102 0.280409 0.253527 0.247311 0.207936 0.225943 0.237769 0.218816 0.222011 0.249027 0.404129 0.234916 0.254528 0.232344 0.228133 0.233705 0.00000 -5.55665493e-02 3.44699499e+00 -4.30211725e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1412 8.7614 -1.0935 8.8305 -127.4363 -148.4796 -142.5018 -2.5091 1.7175 2.1374 12.0363 -9.0070 -3.0293 -2.5091 1.7175 2.1374 155.5204 110.6110 -18.5931 -48.3093 45.7148 -36.9837 -15.8433 -6.6502 2.9755 5.7644 -7804.4345 -4277.7011 -739.1849 192.5151 -108.1275 474.1598 96.7580 -23.3690 59.1136 -1808.4742 -1580.5178 -789.7179 37.0756 -26.9611 27.5983 0 -1053.7881342 6.444E-9 2.137E-5 8.9486939,-6.6964943,-2.2521996,-1.8654293,1.2769,1.5891365 C01 [X(C20H21N1O3)] -0.0555665 3.446995 -0.4302117 @ 0.000002798 -0.000062214 -0.000009263 -0.000011541 -0.000023376 -0.000018227 -0.000003016 0.000017419 -0.000006567 0.000047983 0.000030966 -0.000003531 -0.000041595 -0.000010890 -0.000019453 -0.000025014 -0.000029131 0.000053372 0.000042582 0.000008778 -0.000005602 0.000012969 -0.000021831 -0.000042580 -0.000056980 0.000015328 -0.000031843 -0.000021108 0.000027536 0.000007072 0.000029213 0.000042656 -0.000047918 0.000015830 -0.000018317 -0.000039861 -0.000007146 -0.000001198 0.000039271 0.000012258 0.000009874 0.000021851 0.000018941 0.000017350 0.000041843 0.000026270 -0.000027656 0.000015399 -0.000049677 0.000019229 -0.000008828 -0.000026868 -0.000033427 0.000002291 0.000015269 0.000024121 -0.000012709 0.000045398 0.000014037 -0.000004913 -0.000009017 0.000018109 0.000021268 -0.000006225 -0.000041760 0.000002644 0.000006749 0.000009532 -0.000016568 -0.000015208 0.000009842 -0.000004250 0.000008506 -0.000017991 -0.000009479 0.000008542 0.000001556 0.000001400 -0.000002300 0.000003256 0.000017401 -0.000003596 -0.000012336 0.000004979 0.000020042 -0.000012661 0.000003000 -0.000007866 -0.000008869 0.000009240 -0.000003604 0.000002452 0.000009596 -0.000000133 -0.000002735 0.000006263 0.000000309 -0.000002169 0.000006509 -0.000015977 -0.000006576 -0.000002870 -0.000001567 0.000005186 0.000006508 -0.000004570 0.000006112 -0.000008042 -0.000020008 0.000012237 0.000015018 -0.000003783 -0.000007976 0.000011616 -0.000049068 -0.000014425 0.000004874 0.000011679 0.000006165 0.000016953 0.000029111 0.000054603 -0.000005777 0.000023320 -0.000008920 -0.000009647 -0.000000729 0.000004878 -0.000004649 0.000005971 -0.000000168 -0.000005274 0.000002855 0.000003405 -0.000000516 302.2188999999998 AuxInfo=1/0/N:14,15,8,9,24,22,23,20,21,12,13,18,5,19,10,6,11,16,17,7,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1/rA:45OOO1NCC3C3CCC3C3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s6;s4;s4;s7;s2s6;s10;s11s12;s8;s9;s3s10;s1;s16s17;s17;s19;s19;s20;s21;s22s23;s5;s5;s8;s8;s9;s9;s12;s13;s14;s14;s14;s15;s15;s15;s18;s2;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2154 CBGUSER 000049744 EM64L-G09RevD.01 25-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C20H21NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 302.2188999999998 0 1 AuxInfo=1/0/N:14,15,8,9,24,22,23,20,21,12,13,18,5,19,10,6,11,16,17,7,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1/rA:45OOO1NCC3C3CCC3C3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s6;s4;s4;s7;s2s6;s10;s11s12;s8;s9;s3s10;s1;s16s17;s17;s19;s19;s20;s21;s22s23;s5;s5;s8;s8;s9;s9;s12;s13;s14;s14;s14;s15;s15;s15;s18;s2;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6862.inp" -scrdir="/scratch/" chk=000049744-Freq.chk nprocshared=12 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000049744 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000256 0.000061 0.078064 0.017153 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.016244e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1977.9884844249 282 660 282 86 86 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 45 45 45 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 0 302.2188999999998 AuxInfo=1/0/N:14,15,8,9,24,22,23,20,21,12,13,18,5,19,10,6,11,16,17,7,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1/rA:45OOO1NCC3C3CCC3C3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s6;s4;s4;s7;s2s6;s10;s11s12;s8;s9;s3s10;s1;s16s17;s17;s19;s19;s20;s21;s22s23;s5;s5;s8;s8;s9;s9;s12;s13;s14;s14;s14;s15;s15;s15;s18;s2;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.826445 0.000000 4.182071 6.499981 0.000000 4.224150 2.528593 7.360456 0.000000 2.838293 2.889949 6.256944 1.512515 0.000000 2.394411 2.432205 4.910840 2.502175 1.522469 0.000000 1.415672 3.694719 3.697571 3.782587 2.567395 1.410152 0.000000 4.544006 3.265950 7.517581 1.506645 2.485538 3.131710 4.172653 0.000000 5.253959 3.618261 8.691389 1.499964 2.494893 3.800445 5.033814 2.503022 0.000000 2.469594 4.224168 2.427806 4.951220 3.887177 2.487640 1.420077 5.243140 6.281381 0.000000 3.701732 1.376496 5.149251 2.885490 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4.633571 5.557403 5.121820 5.788469 5.889078 7.086360 5.798071 8.025673 6.917761 7.959345 3.598803 2.622221 1.785164 0.000000 5.081429 4.504609 8.864383 2.147350 2.643862 4.134238 5.167757 2.915066 1.113389 6.522017 4.847254 6.964657 6.265930 3.850141 2.193696 7.655748 6.383625 7.500191 6.608416 7.958875 5.746945 8.497302 6.476793 7.848254 2.612230 2.666293 2.672725 3.760630 0.000000 6.129494 4.070550 9.469649 2.111469 3.409923 4.601938 5.864178 2.553716 1.103613 7.062194 4.839901 7.188812 6.227487 2.723230 2.167683 8.356847 7.500246 8.458726 7.944038 9.297313 7.256799 9.953008 8.084145 9.414520 3.614409 3.763997 2.658000 3.622299 1.781978 0.000000 4.618904 4.600045 2.595716 6.197492 5.468244 3.947302 3.414128 6.456766 7.575926 2.155656 3.452606 1.094861 2.181782 7.131810 7.826622 2.716212 4.896520 4.160315 6.374837 7.175003 7.233614 8.570447 8.621031 9.220989 5.892277 5.972664 7.262129 5.605856 8.057817 8.239019 0.000000 5.314667 2.630142 5.022406 4.899725 4.727262 3.456345 3.900197 5.301129 6.164692 3.457375 2.167678 2.182828 1.093554 5.585126 6.233857 4.715136 6.169692 5.933878 7.570844 8.668167 8.034648 9.978190 9.435504 10.328731 5.114707 5.579995 6.326076 4.744243 6.929788 6.656859 2.550743 0.000000 6.161026 2.928788 8.256349 2.788969 4.034935 4.186596 5.363104 2.186120 3.603928 6.062921 3.726440 5.736262 4.660019 1.104037 4.459377 7.414956 7.426222 7.953257 8.303586 9.547870 8.151676 10.509547 9.262811 10.388642 4.790509 4.595426 3.113845 2.518697 4.461246 3.260751 6.586096 4.789813 0.000000 6.718666 4.134786 9.496688 2.865273 4.319404 5.030219 6.238241 2.211923 2.959623 7.208787 4.954110 7.131567 6.120703 1.104961 4.036682 8.513102 8.025324 8.797491 8.635026 9.898188 8.203033 10.667350 9.120023 10.321301 4.949989 4.652574 2.573619 3.108600 3.640336 2.162899 8.076312 6.383873 1.791970 0.000000 6.411818 4.446998 8.782160 3.481663 4.622168 4.965274 5.916609 2.174440 4.157253 6.712815 4.914206 6.658717 5.841827 1.104825 5.404843 7.886759 7.563479 8.199559 8.230613 9.361743 8.022764 10.191188 8.979821 10.024814 5.531182 4.776709 2.528580 2.487880 4.674208 3.645634 7.509956 6.143325 1.788325 1.780609 0.000000 6.390995 3.252832 9.189469 2.802002 3.644962 4.458962 5.812139 4.041131 2.191421 6.802384 4.265781 6.645134 5.517473 4.228283 1.103882 8.195596 7.778324 8.543123 8.456940 9.877896 7.900797 10.682003 8.890046 10.245383 3.307696 4.506249 4.612758 4.780355 3.114683 2.520214 7.618647 5.744106 4.094313 3.930876 5.328725 0.000000 5.404766 3.770609 8.565101 2.844128 2.949394 3.976530 5.113133 4.306934 2.209300 6.240400 4.267588 6.396913 5.552154 5.054697 1.104356 7.482256 6.719390 7.602879 7.232354 8.647058 6.558364 9.360021 7.477956 8.848238 2.156566 3.659679 4.656492 4.912773 2.575820 3.105386 7.415960 6.045752 5.120097 4.927082 6.110010 1.784969 0.000000 6.807629 4.794021 10.156067 3.478883 4.147039 5.360879 6.586436 4.642701 2.177563 7.772562 5.577307 7.888733 6.924014 5.030175 1.104926 9.047896 8.150184 9.124074 8.532464 9.932446 7.704139 10.524014 8.457857 9.864224 3.624167 4.677170 4.810717 5.532925 2.515672 2.497034 8.921721 7.313570 5.249620 4.520849 6.052841 1.790513 1.781391 0.000000 3.412601 7.526069 2.644482 7.523013 6.190712 5.314776 3.908199 7.648724 8.650813 3.468653 6.176342 4.705810 5.917113 8.946013 9.231942 2.190148 2.143713 1.092241 2.825167 2.784564 4.210799 4.134367 5.202606 5.179202 6.529657 5.851742 7.806331 6.798077 8.485451 9.501712 4.873014 6.871187 9.000666 9.834473 9.175080 9.612853 8.617888 10.145085 0.000000 4.667542 1.095247 7.020837 1.494145 2.242217 2.389806 3.788162 2.414919 2.548837 4.634049 1.965582 4.405014 3.287016 2.860606 2.879513 6.080635 6.031373 6.600979 6.973256 8.334825 6.779682 9.339299 7.986032 9.193209 2.658967 3.230570 3.392858 2.653342 3.453537 3.005287 5.399186 3.666521 2.495036 3.304164 3.848126 2.591531 3.096519 3.944360 7.693101 0.000000 4.102785 8.800985 4.754672 8.198334 6.875825 6.413994 5.128804 8.192014 9.134524 5.171654 7.545502 6.534553 7.589353 9.591093 9.878990 4.158542 2.748634 2.754265 2.187910 1.094803 3.444847 2.166231 3.917943 3.436455 7.212166 6.214950 8.052673 7.447469 8.719622 9.950547 6.863932 8.618164 9.880251 10.395101 9.728730 10.453869 9.305973 10.661523 2.151926 8.725676 0.000000 2.371911 6.348906 6.280873 4.908281 3.616754 4.114018 3.664981 5.312698 5.348079 4.813332 5.536762 6.059221 6.363607 6.850290 6.022874 5.044705 2.724212 4.084154 2.175163 3.436656 1.093467 3.915673 2.177579 3.441684 3.653044 2.771050 5.001185 5.096743 4.706813 6.244289 6.952499 7.429754 7.327376 7.320309 7.306022 6.831344 5.477096 6.612649 4.712348 5.851549 4.347708 0.000000 5.822271 10.635296 7.226725 9.566160 8.286669 8.207481 7.095377 9.544391 10.227120 7.430339 9.496185 8.837562 9.766494 10.999395 11.014260 6.569578 4.691419 5.115495 3.447803 2.170108 3.917551 1.095344 3.437967 2.180359 8.510970 7.428290 9.147378 8.976856 9.575035 11.014654 9.267298 10.834109 11.477540 11.664282 11.107781 11.765840 10.450433 11.618679 4.594391 10.367215 2.485778 5.010992 0.000000 4.778469 8.731224 8.326291 6.967530 5.885345 6.584471 6.137438 7.232692 7.063951 7.202057 8.010015 8.509311 8.864867 8.719702 7.759206 7.179050 4.690772 5.952222 3.449768 3.918948 2.172628 3.438215 1.095606 2.178864 5.827471 4.933982 6.624770 7.155603 6.156668 7.837211 9.350418 9.932385 9.379095 9.038020 9.065395 8.721858 7.269327 8.077789 6.232132 8.112335 5.013544 2.505324 4.346042 0.000000 6.090679 10.624349 8.710565 9.080551 7.912059 8.292015 7.502388 9.162831 9.385432 8.250094 9.702606 9.659803 10.308356 10.644816 10.144929 7.780952 5.422169 6.347135 3.942815 3.442298 3.442821 2.182385 2.182217 1.095414 7.978914 6.945653 8.567897 8.872158 8.534117 10.138899 10.316068 11.401756 11.280873 11.098273 10.836943 11.053391 9.624232 10.539095 6.195552 10.132015 4.338551 4.348294 2.514358 2.514204 0.000000 C20H21NO3 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 0 302.2188999999998 AuxInfo=1/0/N:14,15,8,9,24,22,23,20,21,12,13,18,5,19,10,6,11,16,17,7,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,23.1/rA:45OOO1NCC3C3CCC3C3C3C3CCC3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s1s6;s4;s4;s7;s2s6;s10;s11s12;s8;s9;s3s10;s1;s16s17;s17;s19;s19;s20;s21;s22s23;s5;s5;s8;s8;s9;s9;s12;s13;s14;s14;s14;s15;s15;s15;s18;s2;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3113711 0.1521944 0.1114712 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= 17391 NPrTT= 88977 LenC2= 14795 LenP2D= 45962. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 282 RedAO= T EigKep= 3.38D-04 NBF= 282 NBsUse= 282 1.00D-06 EigRej= -1.00D+00 NBFU= 282 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= 271 271 272 272 273 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -1053.36092383381 -1053.38010932019 -0.019185486379 -1053.18495786701 0.195151453184 -1053.47268217990 -0.287724312892 -1053.70578181719 -0.233099637289 -1053.76878529282 -0.063003475628 -1053.78358807999 -0.014802787176 -1053.78733661299 -0.003748533001 -1053.78801245707 -0.000675844077 -1053.78809336129 -0.000080904219 -1053.78810218299 -0.000008821700 -1053.78807496853 0.000027214463 -1053.78807290754 0.000002060983 -1053.78807561205 -0.000002704504 -1053.78807556912 0.000000042927 -1053.78807567216 -0.000000103039 -1053.78807567725 -0.000000005092 -1053.78807567772 -0.000000000471 -1053.78807567772 0.000000000004 -1053.78807567773 -0.000000000012 -1053.78807568 20 1.048543418951e+03 -6.410119987271e+03 2.329800008217e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=807739864. IVT= 262756 IEndB= 262756 NGot= 2818572288 MDV= 2022164877 LenX= 2022164877 LenY= 2022084912 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= 39903 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 2818571552 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=807490405. 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= 39903 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.69D-14 1.00D-09 XBig12= 8.70D+02 1.89D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.69D-14 1.00D-09 XBig12= 3.39D+02 2.53D+00. 135 vectors produced by pass 2 Test12= 1.69D-14 1.00D-09 XBig12= 1.19D+00 7.45D-02. 135 vectors produced by pass 3 Test12= 1.69D-14 1.00D-09 XBig12= 7.08D-04 3.58D-03. 92 vectors produced by pass 4 Test12= 1.69D-14 1.00D-09 XBig12= 1.34D-07 3.02D-05. 12 vectors produced by pass 5 Test12= 1.69D-14 1.00D-09 XBig12= 2.27D-11 3.22D-07. 2 vectors produced by pass 6 Test12= 1.69D-14 1.00D-09 XBig12= 3.49D-15 3.49D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 646 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 253.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 330.891 -19.512 297.807 14.664 8.701 131.869 606.819 -3.874 654.760 47.014 31.194 205.971 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4549.300S 2017-06-25T04:23:26.000+02:00 -18.83479 -18.75449 -18.72210 -14.04183 -9.99333 -9.98299 -9.97028 -9.96903 -9.95286 -9.94934 -9.94497 -9.93792 -9.92295 -9.92282 -9.92207 -9.92129 -9.92114 -9.92084 -9.91269 -9.91044 -9.90863 -9.90556 -9.90190 -9.90187 -1.01745 -0.94439 -0.91450 -0.87195 -0.79960 -0.78389 -0.74375 -0.71795 -0.71303 -0.70166 -0.68973 -0.67900 -0.67013 -0.62636 -0.60463 -0.58531 -0.58258 -0.55557 -0.55363 -0.54767 -0.52852 -0.49223 -0.48886 -0.47601 -0.46716 -0.45311 -0.44369 -0.43739 -0.42779 -0.42349 -0.41589 -0.40909 -0.40893 -0.40315 -0.39240 -0.38819 -0.38000 -0.37480 -0.36391 -0.35526 -0.35113 -0.34851 -0.34276 -0.33970 -0.33885 -0.33643 -0.33342 -0.33162 -0.32515 -0.32204 -0.31661 -0.31337 -0.30270 -0.29802 -0.28781 -0.25604 -0.24170 -0.22406 -0.21396 -0.20573 -0.19083 -0.18286 -0.09594 -0.05527 -0.04926 -0.03805 -0.01204 0.03928 0.04066 0.05821 0.06776 0.07035 0.08100 0.08491 0.09344 0.09709 0.09920 0.10408 0.10545 0.11779 0.12265 0.12345 0.12686 0.13140 0.13579 0.13784 0.14625 0.15198 0.15597 0.15962 0.16340 0.16731 0.16885 0.17529 0.18186 0.18461 0.18683 0.19544 0.19810 0.20295 0.20605 0.21352 0.21599 0.22591 0.23041 0.23889 0.24465 0.25107 0.25761 0.26228 0.26892 0.26969 0.27718 0.27933 0.28307 0.28683 0.29103 0.29685 0.30068 0.30345 0.31018 0.31481 0.32046 0.32677 0.33069 0.33731 0.34047 0.34599 0.34863 0.35331 0.35527 0.36032 0.36630 0.36687 0.37217 0.37659 0.38314 0.38418 0.39249 0.39517 0.39642 0.40374 0.40645 0.41415 0.41642 0.42550 0.43477 0.44016 0.44872 0.45136 0.45752 0.46264 0.46768 0.47203 0.47500 0.49198 0.51224 0.52124 0.52370 0.53792 0.55003 0.55455 0.57280 0.58215 0.59561 0.59934 0.60436 0.62132 0.63712 0.64678 0.65277 0.66957 0.69271 0.69891 0.71236 0.72748 0.74052 0.76885 0.77189 0.79811 0.80206 0.82454 0.83439 0.84714 0.86258 0.86873 0.87257 0.88187 0.89090 0.90034 0.90808 0.93401 0.93739 0.94651 0.95696 0.96702 0.97400 0.98430 0.99427 1.00627 1.02625 1.03051 1.03483 1.04448 1.05219 1.06635 1.07417 1.08570 1.08883 1.09784 1.10407 1.12278 1.13199 1.14907 1.18050 1.19220 1.20088 1.21518 1.22283 1.22630 1.26091 1.26748 1.30693 1.31781 1.35499 1.39575 1.40096 1.41524 1.45695 1.48239 1.53510 1.70120 1.75204 1.81637 22.26626 22.40114 22.47864 22.48970 22.52117 22.53478 22.54178 22.57618 22.59663 22.60175 22.61071 22.62817 22.63738 22.66757 22.67673 22.69680 22.73702 22.74365 22.77101 22.80377 31.52220 41.52383 41.58448 41.59689 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 O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.315847 -0.414899 -0.256921 -0.272133 -0.477047 0.154661 0.020450 -0.309975 -0.308171 0.237962 0.121788 -0.390148 -0.373820 -0.681005 -0.671338 0.102214 0.281504 -0.436395 0.317778 -0.373007 -0.368155 -0.238378 -0.225528 -0.238432 0.244355 0.252089 0.213747 0.246234 0.210741 0.217089 0.280412 0.253519 0.247314 0.207924 0.225939 0.237765 0.218814 0.222001 0.249030 0.404195 0.234943 0.254521 0.232340 0.228155 0.233716 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 O O O N C C C C C C C C C C C C C C C C C C C C -0.315847 -0.010704 -0.256921 -0.272133 0.019397 0.154661 0.020450 0.150006 0.119659 0.237962 0.121788 -0.109736 -0.120302 0.000171 0.007242 0.102214 0.281504 -0.187365 0.317778 -0.138064 -0.113634 -0.006038 0.002627 -0.004716 0.00000 -4.90852797e-01 -3.42576409e+00 3.05704313e-01 3.30890872e+02 -1.95118190e+01 2.97807386e+02 1.46637583e+01 8.70059489e+00 1.31869279e+02 -9.1556 -4.2370 0.0004 0.0006 0.0006 5.3384 24.6939 31.3905 39.3861 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.6861 31.3580 39.3668 52.4640 68.3290 85.9838 89.5684 97.0855 128.7830 144.8525 162.4787 174.9833 199.5229 206.5352 238.6396 260.2729 283.1763 285.4221 291.5494 302.8097 313.2251 347.7531 390.4574 400.9015 422.2212 455.8030 458.5373 477.4061 487.9812 490.6087 515.7794 571.1784 607.1083 612.8239 615.9608 636.4339 668.3026 687.7865 697.0356 706.7907 734.4300 751.0979 772.3122 782.4490 794.7669 811.7316 833.2147 846.3903 852.0383 873.2394 896.2218 915.3364 933.3923 963.9171 983.0977 984.6809 987.6946 989.1770 994.3034 1001.1400 1027.0206 1041.4570 1049.7589 1071.2607 1079.0189 1086.5665 1115.5226 1122.3224 1159.3208 1174.9011 1179.7151 1184.9685 1190.8402 1194.6380 1232.3100 1249.2606 1271.1792 1275.0275 1278.7167 1285.5587 1302.2270 1315.8718 1337.4025 1338.8815 1358.5232 1363.2106 1374.7611 1385.2932 1398.9037 1399.9364 1436.3362 1439.7748 1451.9546 1461.6586 1472.6606 1474.9295 1476.3245 1479.1512 1481.1062 1487.2468 1489.8836 1507.9856 1551.8498 1582.2887 1587.6494 1611.8583 1613.6705 1631.8068 2065.2310 2932.1329 2944.1599 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1.0987 1.0982 1.1011 1.1009 1.0851 1.0885 1.0932 1.0890 1.0970 1.0983 1.0967 1.0914 0.0013 0.0022 0.0042 0.0062 0.0106 0.0107 0.0111 0.0317 0.0490 0.0348 0.0496 0.0463 0.0476 0.0652 0.0669 0.1180 0.1396 0.1577 0.1679 0.1895 0.3123 0.3370 0.2975 0.2659 0.5470 0.4979 0.4204 0.5628 0.7612 0.7442 0.5322 1.5137 1.3102 1.3354 1.4350 1.1457 1.1483 0.7299 0.6172 1.3566 1.5970 0.9742 1.0089 0.7490 0.4403 0.5453 1.9308 0.5878 0.5934 0.7329 1.1312 1.8178 0.7467 1.6438 0.8244 1.4217 0.8952 2.1560 1.3729 0.7849 1.5554 1.8957 1.6595 1.4458 1.3467 1.1054 1.4713 1.5945 1.4782 0.8632 1.5364 1.6921 1.9086 0.9994 1.1216 1.8249 1.7739 1.6180 1.6237 1.3482 1.2393 1.7920 2.7488 1.8064 1.4977 1.4869 3.8816 9.1834 1.4174 1.4064 3.8722 3.5690 1.4476 1.9158 1.4747 1.6017 1.3799 1.3757 3.0010 1.5044 1.5337 2.4220 11.9416 6.8267 6.2608 6.6257 9.3060 11.6472 2.7056 5.4213 5.4549 5.5223 5.4555 5.4623 5.9546 5.9746 6.0003 6.1557 6.1677 6.2128 6.2138 6.2639 6.3203 6.4014 6.3771 6.4735 6.5256 6.5191 6.5180 0.0790 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