Gaussian 09 GINC-KIMIK2066 CBGUSER 000127055 EM64L-G09RevD.01 7-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 340.19909999999976 0 1 AuxInfo=1/0/N:26,25,22,21,20,16,19,14,23,24,9,10,15,18,8,11,12,17,13,6,7,5,4,1,2,3/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1,21.1,22.1/rA:42OOOOO1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s5s10s11;s1s8;s10;s2s11;s9;s3s13;s4s14s17;s15;s16s19;s1;s4;s2s6;s3s7;s24;s23;s14;s16;s19;s20;s21;s21;s21;s22;s22;s22;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14103.inp" -scrdir="/scratch/" chk=000127055.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000127055 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 16 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 5 6 7 8 8 8 9 9 10 10 11 11 13 14 14 15 16 16 17 19 19 20 21 21 21 22 22 22 23 24 25 25 25 26 26 26 13 21 15 23 17 24 18 22 12 23 24 9 10 13 11 16 12 14 12 15 17 18 27 19 20 28 18 20 29 30 31 32 33 34 35 36 26 25 37 38 39 40 41 42 1.3589 1.4279 1.3543 1.4074 1.3663 1.4024 1.3644 1.4253 1.2114 1.2239 1.2238 1.447 1.4057 1.3836 1.4056 1.3836 1.4783 1.38 1.4782 1.3801 1.4007 1.3949 1.084 1.3948 1.4005 1.0839 1.4082 1.4084 1.0874 1.0872 1.094 1.0957 1.0934 1.0946 1.0935 1.0946 1.4999 1.5 1.0928 1.0937 1.0927 1.0927 1.0937 1.0927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 15 17 18 9 9 10 8 8 11 8 8 12 9 9 12 5 5 10 1 1 8 10 10 18 2 2 11 9 9 20 3 3 13 4 4 14 15 15 20 16 16 19 1 1 1 31 31 32 4 4 4 34 34 35 2 2 6 3 3 7 24 24 24 37 37 38 23 23 23 40 40 41 1 2 3 4 8 8 8 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 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 21 23 24 22 10 13 13 11 16 16 12 14 14 12 15 15 10 11 11 8 17 17 18 27 27 11 19 19 20 28 28 13 18 18 14 17 17 20 29 29 19 30 30 31 32 33 32 33 33 34 35 36 35 36 36 6 26 26 7 25 25 37 38 39 38 39 39 40 41 42 41 42 42 117.1483 114.3732 113.9183 116.9551 109.1476 131.2557 119.5967 109.1463 131.2541 119.5996 107.5921 123.3016 129.1063 107.6014 123.302 129.0966 126.4145 127.0729 106.5125 121.8495 119.898 118.2525 116.8881 121.6356 121.4763 122.295 120.8162 116.8887 118.254 122.2418 119.5042 119.5542 119.3232 121.1226 119.1006 120.0608 120.8385 120.8311 120.1096 119.0593 121.1246 119.5371 119.3383 107.8535 112.2888 109.992 108.1409 107.9994 110.4209 110.5157 108.2652 110.6599 108.6378 110.075 108.6222 125.4963 110.2881 124.2155 125.9601 109.8276 124.2121 109.7218 109.3736 109.7393 108.613 110.6681 108.6955 109.6854 109.3939 109.7143 108.6525 110.6716 108.6949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 13 13 13 23 23 15 15 24 24 17 17 22 22 18 18 18 10 10 13 13 9 9 13 13 9 9 10 10 8 8 16 16 8 8 11 11 8 8 14 14 8 8 12 12 9 9 15 15 9 9 12 12 1 1 8 8 10 10 27 27 2 2 11 11 9 9 28 28 3 3 13 13 15 15 29 29 2 2 2 6 6 6 3 3 3 7 7 7 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 23 23 23 23 23 23 24 24 24 24 24 24 13 13 21 21 21 15 15 23 23 17 17 24 24 18 18 22 22 22 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 16 16 16 16 12 12 12 12 14 14 14 14 12 12 12 12 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 20 20 20 20 26 26 26 26 26 26 25 25 25 25 25 25 8 17 31 32 33 11 19 6 26 13 18 7 25 14 17 34 35 36 11 16 11 16 12 14 12 14 1 17 1 17 12 15 12 15 20 28 20 28 5 11 5 11 18 27 18 27 5 10 5 10 2 19 2 19 3 18 3 18 4 17 4 17 20 29 20 29 19 30 19 30 4 14 4 14 16 30 16 30 40 41 42 40 41 42 37 38 39 37 38 39 -120.0071 59.9714 143.929 24.8807 -98.5134 -90.0368 89.9986 -0.1083 -179.999 90.0344 -89.9961 -0.1139 179.9974 89.9786 -89.9975 -61.703 179.4264 60.4906 0.0026 179.9899 179.9993 -0.0133 -0.01 179.9949 179.9928 -0.0023 -0.0221 179.999 179.9744 -0.0045 0.006 179.9865 -179.983 -0.0026 -179.9842 -0.0032 0.002 179.9831 -179.8963 0.0134 0.0984 -179.9919 0.0056 179.97 -179.9883 -0.0239 179.897 -0.0119 -0.0819 -179.9909 -179.962 0.0039 0.014 179.9799 -0.0026 -179.9715 179.9767 0.0078 -179.9781 -0.0022 0.0575 -179.9666 179.9616 0.0121 -0.0048 -179.9543 -0.0031 179.9931 -179.9847 0.0116 0.0022 -179.9735 179.9711 -0.0045 0.0046 -179.9916 179.9546 -0.0416 -60.6155 -179.6974 61.1515 119.4921 0.4102 -118.7408 -60.0396 -179.0829 61.7625 120.0693 1.026 -118.1286 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 217 252 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 42 42 42 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= 17766 NPrTT= 92400 LenC2= 14721 LenP2D= 45808. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 1.40D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 65 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00056 0.00080 0.00261 0.00603 0.00986 0.01208 0.01304 0.01483 0.01677 0.01768 0.01875 0.01893 0.01943 0.01989 0.02026 0.02056 0.02064 0.02106 0.02115 0.02202 0.02216 0.02252 0.02282 0.02359 0.02478 0.02942 0.03266 0.03628 0.04319 0.04595 0.05691 0.07173 0.07305 0.07431 0.07687 0.10136 0.10332 0.10780 0.10817 0.13262 0.15633 0.15851 0.15942 0.15981 0.16000 0.16004 0.16021 0.16052 0.16078 0.16140 0.16158 0.16295 0.16473 0.16666 0.17950 0.19842 0.21656 0.22158 0.22965 0.23343 0.23543 0.23949 0.24317 0.24579 0.24756 0.24965 0.24996 0.25057 0.25117 0.25350 0.25438 0.26090 0.26767 0.29255 0.31233 0.31765 0.32350 0.32852 0.33522 0.33687 0.34264 0.34364 0.34411 0.34426 0.34442 0.34454 0.34486 0.34498 0.34583 0.34666 0.35121 0.35143 0.35149 0.35534 0.35695 0.36373 0.38055 0.38460 0.40199 0.40481 0.41409 0.41739 0.42868 0.43309 0.43937 0.44600 0.45751 0.45942 0.47484 0.47946 0.48410 0.48888 0.49912 0.51455 0.52112 0.54753 0.76315 0.90650 0.93144 0.94401 RFO step: Lambda=-7.16571413D-08. 1 2 3 0.00092720 0.00000136 0.00000000 0.00000084 0.00000005 0.00000005 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 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 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 2.63586 2.79313 2.67854 2.71878 2.68897 2.70706 2.63879 2.77469 2.38898 2.34216 2.34509 2.80371 2.68005 2.67276 2.70602 2.65574 2.84497 2.64678 2.83106 2.65157 2.69218 2.67428 2.06482 2.67549 2.68853 2.06346 2.69753 2.66742 2.06706 2.07033 2.08012 2.08219 2.08828 2.08986 2.07738 2.09059 2.84417 2.84816 2.08795 2.07766 2.08339 2.08869 2.07849 2.08125 2.10216 2.08207 2.06796 2.04518 1.90097 2.29201 2.09011 1.88408 2.29622 2.10286 1.90070 2.15174 2.23065 1.90394 2.09919 2.27959 2.20689 2.24133 1.83474 2.03528 2.19444 2.05297 2.04771 2.09298 2.14243 2.12294 2.06592 2.09251 2.06527 2.10259 2.11532 2.10403 2.05155 2.12270 2.18148 2.00113 2.10038 2.08309 2.08092 2.11915 2.12331 2.08364 2.07621 1.82234 1.93417 1.93456 1.92465 1.91879 1.92695 1.93561 1.83377 1.93715 1.91808 1.91946 1.91817 2.14038 1.90451 2.23825 2.14261 1.90545 2.23505 1.89756 1.92164 1.93473 1.90743 1.87153 1.92985 1.87879 1.92158 1.93932 1.90317 1.88554 1.93391 2.67006 -0.50620 -2.82195 1.38922 -0.75667 -1.05270 2.15363 -0.28013 2.87025 2.03736 -1.20867 -0.29014 2.86376 -0.05247 3.11052 -1.05536 -3.12693 1.08377 -0.01116 3.12178 -3.13706 -0.00412 -0.00482 -3.13326 3.12320 -0.00524 -0.01442 -3.12425 -3.13891 0.03444 0.02270 3.13497 -3.11138 0.00089 -3.12048 0.02061 0.01156 -3.13054 -3.10192 0.01805 0.02575 -3.13746 -0.02078 3.13285 3.13656 0.00701 3.09436 -0.02504 -0.01388 -3.13328 -3.08895 -0.01306 0.01615 3.09203 -0.11245 3.13790 2.99416 -0.03868 -3.10246 0.01660 0.02672 -3.13740 3.09039 -0.05857 0.01237 -3.13659 -0.01228 3.13715 3.12982 -0.00393 0.09845 -3.02283 3.13443 0.01315 0.00038 3.13417 -3.13368 0.00011 -1.42458 2.78601 0.63673 1.72644 -0.34616 -2.49543 -1.30811 2.88595 0.74495 1.84662 -0.24250 -2.38351 0.00008 -0.00004 0.00001 -0.00003 0.00000 0.00005 -0.00002 -0.00006 -0.00002 0.00002 -0.00004 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00001 -0.00004 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00020 0.00017 -0.00022 -0.00019 0.00030 -0.00021 -0.00017 0.00002 0.00005 -0.00007 -0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00006 -0.00001 -0.00001 -0.00005 -0.00002 0.00000 0.00001 -0.00004 0.00001 -0.00001 0.00009 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00000 0.00004 0.00000 -0.00005 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00009 -0.00009 0.00002 0.00011 0.00001 0.00000 0.00000 -0.00001 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0.00040 0.00037 -0.00015 0.00072 0.00021 0.00015 -0.00016 0.00003 -0.00027 -0.00006 -0.00007 0.00006 0.00005 0.00010 -0.00002 0.00012 0.00000 -0.00083 -0.00055 -0.00034 -0.00006 -0.00013 -0.00001 -0.00012 0.00000 0.00000 0.00004 -0.00001 0.00004 0.00008 0.00002 0.00018 0.00012 0.00020 0.00034 0.00028 0.00037 0.00010 -0.00001 0.00000 0.00000 0.00006 0.00002 0.00006 -0.00005 0.00000 0.00001 -0.00002 0.00002 0.00002 -0.00004 -0.00001 -0.00001 -0.00002 -0.00003 -0.00003 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00007 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00001 -0.00008 -0.00001 -0.00002 -0.00001 0.00003 -0.00001 0.00001 0.00000 0.00001 -0.00005 0.00004 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00001 0.00001 0.00001 0.00007 -0.00008 -0.00005 0.00005 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00005 -0.00004 -0.00008 0.00004 0.00004 0.00000 -0.00002 0.00002 0.00000 -0.00003 0.00003 0.00004 0.00005 -0.00001 -0.00002 -0.00005 -0.00001 0.00011 0.00000 -0.00006 -0.00001 -0.00002 -0.00002 -0.00008 0.00006 0.00002 0.00003 -0.00005 0.00002 0.00005 -0.00001 0.00002 0.00003 -0.00007 -0.00002 -0.00005 0.00007 -0.00003 0.00007 -0.00005 0.00000 0.00005 -0.00048 0.00006 0.00003 0.00001 -0.00012 -0.00020 0.00014 0.00018 0.00021 0.00007 0.00012 0.00008 -0.00137 -0.00144 0.00087 0.00082 0.00087 0.00006 0.00012 -0.00007 -0.00001 -0.00007 -0.00012 0.00005 0.00000 -0.00023 0.00025 -0.00038 0.00011 -0.00003 0.00006 -0.00008 0.00001 -0.00009 -0.00006 -0.00003 0.00001 0.00009 0.00005 0.00013 0.00010 -0.00019 0.00005 -0.00025 -0.00001 -0.00005 -0.00001 -0.00015 -0.00011 0.00001 0.00009 0.00012 0.00020 0.00037 0.00051 -0.00016 -0.00002 0.00019 0.00027 -0.00006 0.00003 -0.00009 -0.00007 -0.00016 -0.00014 -0.00005 0.00014 -0.00008 0.00010 0.00004 -0.00003 -0.00010 -0.00017 0.00014 -0.00004 0.00012 -0.00006 0.00072 0.00063 0.00062 0.00076 0.00067 0.00065 0.00087 0.00081 0.00082 0.00082 0.00076 0.00077 0.00018 -0.00021 0.00017 -0.00022 -0.00012 0.00032 -0.00015 -0.00023 0.00002 0.00006 -0.00009 0.00001 0.00000 -0.00003 0.00001 -0.00002 -0.00008 -0.00004 -0.00004 -0.00004 -0.00002 0.00003 0.00000 -0.00005 0.00000 -0.00001 0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00005 0.00002 -0.00006 -0.00001 -0.00001 0.00002 0.00002 -0.00003 0.00001 0.00008 -0.00008 -0.00006 0.00010 -0.00001 -0.00002 0.00003 -0.00002 0.00002 0.00000 0.00001 -0.00006 0.00005 0.00000 -0.00004 0.00005 0.00002 -0.00005 0.00002 -0.00016 0.00010 0.00005 0.00003 0.00006 -0.00010 -0.00016 0.00008 0.00007 0.00000 0.00001 -0.00001 -0.00008 0.00019 -0.00008 -0.00014 0.00012 0.00002 -0.00004 0.00001 0.00003 0.00000 -0.00003 0.00003 0.00008 0.00021 0.00000 -0.00007 -0.00003 -0.00017 0.00016 0.00007 -0.00008 0.00002 -0.00008 -0.00008 0.00002 0.00005 -0.00007 0.00001 -0.00016 0.00015 0.00010 0.00001 -0.00003 0.00004 -0.00005 -0.00006 -0.00008 0.00006 0.00000 0.00005 -0.00007 0.00002 0.00046 0.00029 -0.00081 -0.00087 -0.00080 -0.00085 -0.00082 0.00022 0.00029 0.00080 0.00115 -0.00018 -0.00007 -0.00232 -0.00211 0.00304 0.00290 0.00300 0.00021 0.00044 0.00002 0.00025 -0.00010 -0.00026 0.00007 -0.00010 0.00003 0.00019 -0.00018 -0.00002 -0.00024 0.00014 -0.00044 -0.00006 -0.00028 -0.00027 -0.00003 -0.00002 0.00003 -0.00005 0.00021 0.00013 0.00005 0.00040 -0.00014 0.00021 0.00010 0.00018 -0.00034 -0.00025 0.00016 0.00012 0.00063 0.00060 0.00074 0.00037 0.00056 0.00019 0.00034 0.00011 -0.00002 -0.00025 -0.00015 -0.00014 -0.00010 -0.00009 0.00005 0.00012 0.00004 0.00010 -0.00079 -0.00059 -0.00044 -0.00024 0.00002 -0.00005 0.00001 -0.00006 0.00073 0.00068 0.00060 0.00080 0.00075 0.00067 0.00104 0.00093 0.00103 0.00116 0.00104 0.00114 2.63604 2.79291 2.67872 2.71856 2.68884 2.70738 2.63864 2.77447 2.38900 2.34222 2.34500 2.80372 2.68005 2.67273 2.70602 2.65572 2.84489 2.64674 2.83102 2.65152 2.69216 2.67431 2.06482 2.67543 2.68852 2.06345 2.69755 2.66742 2.06705 2.07033 2.08012 2.08218 2.08831 2.08985 2.07737 2.09064 2.84419 2.84810 2.08794 2.07765 2.08340 2.08871 2.07846 2.08125 2.10224 2.08199 2.06791 2.04527 1.90096 2.29199 2.09014 1.88407 2.29623 2.10286 1.90071 2.15168 2.23071 1.90394 2.09915 2.27964 2.20691 2.24128 1.83476 2.03512 2.19454 2.05303 2.04774 2.09304 2.14234 2.12279 2.06600 2.09258 2.06528 2.10260 2.11531 2.10395 2.05175 2.12263 2.18133 2.00125 2.10041 2.08306 2.08093 2.11918 2.12331 2.08361 2.07623 1.82242 1.93438 1.93456 1.92458 1.91876 1.92678 1.93578 1.83383 1.93708 1.91810 1.91938 1.91809 2.14040 1.90456 2.23818 2.14263 1.90529 2.23519 1.89766 1.92165 1.93470 1.90747 1.87148 1.92978 1.87871 1.92164 1.93932 1.90322 1.88547 1.93394 2.67052 -0.50591 -2.82276 1.38835 -0.75746 -1.05355 2.15281 -0.27991 2.87055 2.03816 -1.20752 -0.29032 2.86368 -0.05479 3.10841 -1.05232 -3.12403 1.08677 -0.01094 3.12222 -3.13704 -0.00387 -0.00492 -3.13352 3.12326 -0.00534 -0.01439 -3.12406 -3.13909 0.03442 0.02246 3.13511 -3.11182 0.00084 -3.12076 0.02034 0.01153 -3.13056 -3.10189 0.01801 0.02596 -3.13733 -0.02073 3.13326 3.13642 0.00722 3.09446 -0.02486 -0.01421 -3.13353 -3.08879 -0.01293 0.01678 3.09263 -0.11170 3.13827 2.99472 -0.03849 -3.10212 0.01671 0.02670 -3.13765 3.09024 -0.05870 0.01227 -3.13668 -0.01223 3.13726 3.12986 -0.00383 0.09766 -3.02342 3.13398 0.01291 0.00040 3.13412 -3.13367 0.00005 -1.42386 2.78668 0.63733 1.72724 -0.34541 -2.49476 -1.30707 2.88688 0.74597 1.84778 -0.24146 -2.38237 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000013 0.004730 0.000927 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.625108e-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 1 1 2 2 3 3 4 4 5 6 7 8 8 8 9 9 10 10 11 11 13 14 14 15 16 16 17 19 19 20 21 21 21 22 22 22 23 24 25 25 25 26 26 26 13 21 15 23 17 24 18 22 12 23 24 9 10 13 11 16 12 14 12 15 17 18 27 19 20 28 18 20 29 30 31 32 33 34 35 36 26 25 37 38 39 40 41 42 1.3948 1.4781 1.4174 1.4387 1.4229 1.4325 1.3964 1.4683 1.2642 1.2394 1.241 1.4837 1.4182 1.4144 1.432 1.4054 1.5055 1.4006 1.4981 1.4031 1.4246 1.4152 1.0927 1.4158 1.4227 1.0919 1.4275 1.4115 1.0938 1.0956 1.1008 1.1018 1.1051 1.1059 1.0993 1.1063 1.5051 1.5072 1.1049 1.0994 1.1025 1.1053 1.0999 1.1013 -DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 15 17 18 9 9 10 8 8 11 8 8 12 9 9 12 5 5 10 1 1 8 10 10 18 2 2 11 9 9 20 3 3 13 4 4 14 15 15 20 16 16 19 1 1 1 31 31 32 4 4 4 34 34 35 2 2 6 3 3 7 24 24 24 37 37 38 23 23 23 40 40 41 1 2 3 4 8 8 8 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 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 21 23 24 22 10 13 13 11 16 16 12 14 14 12 15 15 10 11 11 8 17 17 18 27 27 11 19 19 20 28 28 13 18 18 14 17 17 20 29 29 19 30 30 31 32 33 32 33 33 34 35 36 35 36 36 6 26 26 7 25 25 37 38 39 38 39 39 40 41 42 41 42 42 120.4447 119.2938 118.4856 117.1799 108.9174 131.3225 119.7543 107.9499 131.5635 120.4848 108.9023 123.2856 127.8071 109.0877 120.275 130.6109 126.4452 128.4186 105.1229 116.6128 125.7322 117.6268 117.3249 119.9189 122.7524 121.6356 118.3686 119.8921 118.3313 120.4697 121.199 120.5523 117.5454 121.622 124.9894 114.6563 120.343 119.3525 119.2278 121.4183 121.6567 119.3839 118.9579 104.4124 110.8198 110.842 110.2745 109.9385 110.406 110.9026 105.0671 110.9906 109.898 109.9768 109.9033 122.6347 109.1206 128.2425 122.7626 109.1743 128.0587 108.7223 110.1018 110.8518 109.2877 107.2307 110.5721 107.6469 110.0984 111.1149 109.0435 108.0332 110.8052 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 13 13 13 23 23 15 15 24 24 17 17 22 22 18 18 18 10 10 13 13 9 9 13 13 9 9 10 10 8 8 16 16 8 8 11 11 8 8 14 14 8 8 12 12 9 9 15 15 9 9 12 12 1 1 8 8 10 10 27 27 2 2 11 11 9 9 28 28 3 3 13 13 15 15 29 29 2 2 2 6 6 6 3 3 3 7 7 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 4 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 23 23 23 23 23 23 24 24 24 24 24 13 13 21 21 21 15 15 23 23 17 17 24 24 18 18 22 22 22 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 16 16 16 16 12 12 12 12 14 14 14 14 12 12 12 12 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 18 18 18 18 20 20 20 20 26 26 26 26 26 26 25 25 25 25 25 8 17 31 32 33 11 19 6 26 13 18 7 25 14 17 34 35 36 11 16 11 16 12 14 12 14 1 17 1 17 12 15 12 15 20 28 20 28 5 11 5 11 18 27 18 27 5 10 5 10 2 19 2 19 3 18 3 18 4 17 4 17 20 29 20 29 19 30 19 30 4 14 4 14 16 30 16 30 40 41 42 40 41 42 37 38 39 37 38 152.9831 -29.0033 -161.6857 79.5967 -43.3537 -60.3154 123.3938 -16.0503 164.4535 116.7319 -69.2516 -16.6238 164.0811 -3.0065 178.2195 -60.4677 -179.1601 62.0957 -0.6392 178.865 -179.7402 -0.236 -0.2764 -179.5226 178.946 -0.3003 -0.826 -179.0061 -179.8464 1.9735 1.3006 179.6207 -178.2689 0.0512 -178.7903 1.1806 0.6624 -179.3667 -177.727 1.0345 1.4754 -179.7631 -1.1907 179.4991 179.7119 0.4018 177.2938 -1.4346 -0.7951 -179.5235 -176.9835 -0.7482 0.9252 177.1605 -6.4428 179.7884 171.5528 -2.2161 -177.7579 0.9511 1.5312 -179.7599 177.0663 -3.3557 0.7089 -179.7131 -0.7039 179.7453 179.3255 -0.2253 5.6409 -173.1953 179.5895 0.7532 0.0218 179.5745 -179.5466 0.0061 -81.6226 159.6263 36.4821 98.9176 -19.8335 -142.9778 -74.9492 165.3528 42.6823 105.8036 -13.8943 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 340.19909999999976 AuxInfo=1/0/N:26,25,22,21,20,16,19,14,23,24,9,10,15,18,8,11,12,17,13,6,7,5,4,1,2,3/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1,21.1,22.1/rA:42OOOOO1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s5s10s11;s1s8;s10;s2s11;s9;s3s13;s4s14s17;s15;s16s19;s1;s4;s2s6;s3s7;s24;s23;s14;s16;s19;s20;s21;s21;s21;s22;s22;s22;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.747600 0.000000 2.751958 8.313965 0.000000 4.790695 7.987241 2.760787 0.000000 5.894657 2.988567 6.474917 5.395590 0.000000 7.113909 2.340686 8.613944 8.308264 3.795065 0.000000 3.595282 8.594594 2.340989 3.603698 6.842387 9.481747 0.000000 2.396891 4.708477 3.639437 4.147878 3.497855 5.234976 4.291062 0.000000 3.055578 3.694404 4.960222 5.569532 3.500667 4.347915 5.448089 1.447020 0.000000 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1.091937 4.604299 5.550999 3.465346 2.196790 3.584085 7.972379 6.231257 6.379459 7.518676 7.602702 6.394786 0.000000 6.563778 2.640432 9.002988 9.457494 5.329337 4.153275 9.878591 5.381944 3.924539 5.792696 3.425159 4.793875 6.535590 7.177417 2.171031 3.470304 7.793618 8.073962 1.093843 2.190583 7.821805 10.057698 3.746907 9.996317 11.315277 4.785280 7.657097 4.376749 0.000000 5.020669 4.596387 7.854027 8.993710 6.353415 5.727260 8.824654 4.794083 3.421325 5.768967 3.902590 5.380818 5.496649 7.128295 3.428703 2.180350 6.907957 7.614736 2.165684 1.095572 6.062384 9.918517 5.661791 8.831411 10.024429 6.932213 7.906382 2.525981 2.512304 0.000000 2.050909 8.411430 3.947614 6.330302 7.900745 8.963609 4.709213 4.350157 4.730889 5.654352 6.143258 6.669296 3.326038 6.157096 7.036098 4.350456 4.086547 5.476583 6.791194 5.556446 1.100754 7.738343 9.197978 4.456730 5.213787 10.506459 7.240777 3.397478 7.723789 5.710934 0.000000 2.134578 8.904419 2.494076 5.118466 7.820405 9.068840 3.765898 4.297736 5.143970 5.381540 6.478440 6.657366 2.949170 5.520193 7.594442 5.176224 3.125789 4.534334 7.626111 6.536488 1.101846 6.582437 9.457039 3.110310 3.638001 10.753242 6.573110 4.390413 8.645960 6.889160 1.807286 0.000000 2.137312 8.336117 2.816619 4.968044 7.253077 8.909407 2.962449 3.896048 4.712872 4.919310 5.974313 6.128036 2.711584 5.108530 7.078324 4.822609 2.994286 4.270420 7.157654 6.148203 1.105068 6.339635 9.064462 2.960054 3.983417 10.238833 6.132491 4.161901 8.172402 6.561212 1.806225 1.812273 0.000000 6.456774 8.169915 4.669948 2.130171 5.196049 7.955229 4.371592 5.192811 6.486526 4.217766 6.481213 5.179633 5.147670 2.871768 7.770541 7.779567 4.074556 2.756599 8.887899 8.877892 6.928845 1.105906 8.090522 4.639046 5.572966 8.586520 2.420765 8.056305 9.873503 9.877201 7.972352 7.008972 6.482977 0.000000 6.935376 9.563451 4.525163 2.050257 6.616543 9.070101 4.489043 6.113176 7.526217 5.342928 7.710473 6.485828 5.745923 3.954899 9.058076 8.744151 4.426701 3.320848 10.105309 9.953808 7.214120 1.099300 9.394557 4.396377 4.859964 9.994629 3.706147 8.867291 11.131749 10.906640 8.310395 7.015224 6.855709 1.805277 0.000000 6.489897 8.136104 4.652024 2.131560 5.159533 7.413201 5.195258 5.192415 6.478372 4.198259 6.451410 5.145490 5.174004 2.856833 7.737969 7.783160 4.101476 2.769693 8.871522 8.877155 7.127424 1.106292 7.809164 5.029526 5.756256 8.406266 2.381671 8.070664 9.854763 9.883573 8.186832 7.035799 6.949058 1.811870 1.805652 0.000000 5.643454 11.059248 2.762277 3.474014 8.790988 10.774514 3.083348 6.403314 7.818629 6.565917 8.692274 8.063759 5.220295 5.685840 10.072044 8.527560 3.978992 4.283363 10.645718 9.943101 5.128086 4.501951 11.226111 2.135751 1.104894 12.238656 6.248498 8.125540 11.738894 10.604292 6.104144 4.441510 4.893100 5.211189 4.189308 5.192191 0.000000 5.761306 11.597810 3.338937 4.544992 9.533600 11.649746 2.661760 6.881075 8.205185 7.235209 9.199724 8.722099 5.603163 6.512571 10.535918 8.748099 4.572890 5.131870 10.975791 10.157035 4.860950 5.629925 11.968930 2.149283 1.099450 12.987088 7.167061 8.225841 12.055146 10.719462 5.688232 4.289717 4.378144 6.076420 5.379858 6.490597 1.797801 0.000000 4.809278 11.004337 2.541669 4.476503 9.149277 10.857158 3.252461 6.197700 7.456404 6.737048 8.553520 8.225868 4.835521 6.190425 9.859950 7.889185 3.962135 4.805221 10.204422 9.306013 3.980782 5.771881 11.319455 2.161015 1.102480 12.471180 6.980070 7.290362 11.278882 9.815387 4.797323 3.116018 3.918457 6.415677 5.697263 6.400477 1.777053 1.810000 0.000000 8.630872 2.807591 9.600357 8.493790 3.002721 3.028693 10.148106 6.314557 5.803648 5.416436 4.378070 3.979547 7.690683 6.101555 4.011557 6.709531 8.189870 7.505875 5.227998 6.444640 9.972676 8.254836 2.120256 10.415368 11.770988 1.105286 5.728339 7.771744 5.392205 7.378748 10.449113 10.612095 9.993978 7.816756 9.298365 7.765278 11.784206 12.518959 12.137457 0.000000 9.439612 3.330150 10.545965 9.562899 4.201567 2.673288 11.398728 7.215722 6.564231 6.440939 5.174716 5.014653 8.594326 7.191563 4.575982 7.310798 9.169493 8.559427 5.586547 6.870361 10.864353 9.360112 2.147720 11.515585 12.800392 1.099891 6.867585 8.376706 5.550625 7.702530 11.286807 11.437613 11.044354 9.079137 10.391360 8.724197 12.770441 13.634350 13.059698 1.795758 0.000000 9.199394 2.507794 10.623579 9.859703 4.304586 3.274709 11.245052 7.062640 6.201335 6.458865 4.811106 4.953539 8.476679 7.388370 3.924851 6.776110 9.211467 8.742239 4.764768 6.142433 10.567211 9.787567 2.161589 11.504374 12.886800 1.101349 7.196842 7.867945 4.563485 6.897485 10.876914 11.285539 10.670710 9.378421 10.858849 9.330755 13.000186 13.641659 13.158025 1.785583 1.811977 0.000000 0.4035681 0.1171542 0.0946112 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= 281 281 281 281 281 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 17766 NPrTT= 92400 LenC2= 14598 LenP2D= 45261. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 1.57D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 281 281 281 281 281 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1258.08910857068 -1258.22455806776 -0.135449497086 -1258.33328423287 -0.108726165104 -1257.74527567273 0.588008560133 -1258.53714106260 -0.791865389867 -1258.57574369512 -0.038602632521 -1258.58097595618 -0.005232261065 -1258.58134577928 -0.000369823100 -1258.58139590821 -0.000050128926 -1258.58140867359 -0.000012765383 -1258.58145456414 -0.000045890544 -1258.58146643585 -0.000011871714 -1258.58145926754 0.000007168310 -1258.58146725299 -0.000007985449 -1258.58146754893 -0.000000295935 -1258.58146755019 -0.000000001265 -1258.58146755025 -0.000000000065 -1258.58146755031 -0.000000000055 -1258.58146755036 -0.000000000055 -1258.58146755 19 1.254868246710e+03 -7.594362737425e+03 2.755666318896e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 277930 IEndB= 277930 NGot= 402653184 MDV= 402477451 LenX= 402477451 LenY= 402391746 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.00113063e+00 -8.51936237e-01 1.51176286e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 8 8 8 8 8 8 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 -0.012029723 -0.025713980 -0.015758033 -0.027886777 0.020979220 -0.006615991 0.022713806 -0.005809135 0.009872812 0.024215011 0.008960541 -0.027048025 -0.037923828 0.069712053 -0.013819593 0.015423953 -0.013461416 0.024068141 -0.019735513 0.004321791 -0.019622553 0.005623306 0.002089415 -0.000927738 -0.006206015 -0.010859083 -0.000094286 -0.001637288 -0.003233220 -0.002610434 0.007725109 0.012574690 -0.001162030 0.019194079 -0.038331679 0.008345666 0.000712529 0.010584486 -0.000162450 -0.006596257 0.004300061 -0.000831602 0.031235130 -0.032396029 0.002066709 0.006748864 -0.015835083 0.003623882 -0.027390644 0.022046876 -0.000338260 -0.006789401 -0.004871356 0.005146551 -0.008547912 -0.019288622 0.000287421 -0.010236338 -0.000459260 -0.001972272 0.011348333 -0.012142897 0.017178591 0.005519291 0.007653629 0.015053892 -0.024884821 0.024490874 -0.011839274 0.034822632 -0.009663504 0.001949209 0.001797292 0.000018656 -0.003577769 -0.000585299 0.000856666 0.002802269 -0.000336135 0.006378202 -0.001237074 0.006400081 -0.002111040 0.000489626 -0.005926027 -0.000217817 -0.000634803 -0.002107248 -0.005020558 0.000374899 -0.003626301 -0.006019926 0.000203396 0.000261099 0.005372003 0.004036306 0.007836340 0.001749625 0.002674008 -0.006892184 0.004157478 0.005576535 0.003573510 0.002608799 -0.003398870 0.001608310 -0.005132004 0.007877266 0.003614202 0.002410411 0.007082003 0.001160388 -0.000885104 -0.003722966 0.002306924 -0.003541797 0.007578658 0.000691986 0.003322858 -0.007353285 -0.001082699 0.000834098 0.004016798 -0.004111767 -0.000428924 -0.007577329 0.069712053 0.013749300 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1258.62515367420 -1258.62516647479 -0.000012800589 -1258.62516553239 0.000000942406 -1258.62516659128 -0.000001058890 -1258.62516660242 -0.000000011142 -1258.62516660709 -0.000000004672 -1258.62516660722 -0.000000000132 -1258.62516660725 -0.000000000025 -1258.62516660725 -0.000000000004 -1258.62516661 9 1.252889324262e+03 -7.517695439440e+03 2.718887876864e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 277930 IEndB= 277930 NGot= 402653184 MDV= 402477451 LenX= 402477451 LenY= 402391746 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 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 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 V V V V V V V V V V V V V V -18.823998 -18.811565 -18.808919 -18.806109 -18.779365 -18.763631 -18.763017 -10.048563 -10.034247 -9.994542 -9.988940 -9.987447 -9.983637 -9.980379 -9.962674 -9.956526 -9.932105 -9.927193 -9.924203 -9.923435 -9.923066 -9.920819 -9.919703 -9.917295 -9.913222 -9.902639 -1.028113 -1.010675 -0.987515 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2.215234 2.272942 1.646775 2.195249 2.076859 1.712685 1.597804 2.129023 2.139513 1.555401 2.272762 2.204853 2.074316 1.840524 2.088295 2.558748 2.863293 2.134285 2.439795 2.003567 2.301392 2.120816 2.167351 2.008578 2.339942 2.767578 2.462316 2.446657 2.546754 2.538396 2.743644 2.605126 2.676634 2.396789 2.652204 2.554514 2.504304 2.355849 2.664136 2.590725 2.475610 2.691167 2.663588 2.685577 2.483580 2.692399 2.745736 2.861779 2.748636 2.833914 2.653491 2.735548 2.761982 2.676441 2.686058 2.795599 2.780334 2.832933 2.724742 2.710480 2.755895 2.798885 2.819982 2.782044 2.690108 2.638025 2.771133 2.684237 2.739081 2.653028 2.700007 2.669387 2.658780 2.755751 2.708229 2.781188 2.938250 2.905605 2.807749 2.921903 2.951279 2.960118 2.988979 3.119136 3.156976 3.014042 3.061832 2.933838 2.972026 2.970431 2.965596 2.925878 5.176888 5.192119 5.199774 5.367191 5.417039 5.392239 5.460726 57.411231 57.405046 57.405379 57.407341 57.390752 57.390808 57.410021 57.412026 57.407950 57.388798 57.393980 57.399101 57.407001 57.403147 57.389430 57.396874 57.405385 57.389341 57.386160 105.841986 105.842361 105.842650 105.846085 105.844971 105.840051 105.839795 1.252889324262D+03 PT43452.100S Fri Jul 7 04:08:36 2017 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 O O O O O O O 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 -0.268825 -0.240760 -0.260545 -0.258626 -0.127999 -0.192374 -0.178713 0.213458 0.338281 0.302799 -0.020803 -0.290971 0.169895 -0.670242 0.271181 -0.438290 0.025372 0.310286 -0.379969 -0.193656 -0.521895 -0.532392 0.248130 0.256502 -0.763787 -0.761620 0.305670 0.284828 0.250117 0.235634 0.238159 0.222407 0.234284 0.222859 0.238706 0.225055 0.251792 0.255690 0.240184 0.269022 0.247148 0.244008 0.00000 -18.76363 -18.76302 -10.04856 -10.03425 -9.99454 -9.98894 -9.98745 -9.98364 -9.98038 -9.96267 -9.95653 -9.93211 -9.92719 -9.92420 -9.92344 -9.92307 -9.92082 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0.000004761 -0.000004992 0.000001405 -0.000001121 -0.000000336 0.000007551 0.000004391 0.000001520 0.000002156 0.000005553 0.000009833 -0.000001640 0.000004822 0.000000456 -0.000011794 -0.000018745 0.000003797 0.000006240 -0.000003519 -0.000010216 0.000002994 0.000010671 0.000000743 -0.000000456 -0.000006155 0.000006753 0.000006415 0.000012431 0.000005692 -0.000003624 0.000001697 -0.000001709 -0.000002196 0.000003322 0.000002370 0.000000165 0.000002581 0.000012622 -0.000004447 -0.000006905 0.000006072 0.000000198 -0.000011393 0.000004564 0.000004826 -0.000005455 340.19909999999976 AuxInfo=1/0/N:26,25,22,21,20,16,19,14,23,24,9,10,15,18,8,11,12,17,13,6,7,5,4,1,2,3/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1,21.1,22.1/rA:42OOOOO1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s5s10s11;s1s8;s10;s2s11;s9;s3s13;s4s14s17;s15;s16s19;s1;s4;s2s6;s3s7;s24;s23;s14;s16;s19;s20;s21;s21;s21;s22;s22;s22;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000127055 EM64L-G09RevD.01 7-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C19H16O7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 340.19909999999976 0 1 AuxInfo=1/0/N:26,25,22,21,20,16,19,14,23,24,9,10,15,18,8,11,12,17,13,6,7,5,4,1,2,3/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1,21.1,22.1/rA:42OOOOO1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s5s10s11;s1s8;s10;s2s11;s9;s3s13;s4s14s17;s15;s16s19;s1;s4;s2s6;s3s7;s24;s23;s14;s16;s19;s20;s21;s21;s21;s22;s22;s22;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16884.inp" -scrdir="/scratch/" chk=000127055-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000127055 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 16 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000095 0.000030 0.026165 0.006783 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.136110e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2287.2930494994 292 688 292 93 93 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 42 42 42 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 0 340.19909999999976 AuxInfo=1/0/N:26,25,22,21,20,16,19,14,23,24,9,10,15,18,8,11,12,17,13,6,7,5,4,1,2,3/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1,21.1,22.1/rA:42OOOOO1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s5s10s11;s1s8;s10;s2s11;s9;s3s13;s4s14s17;s15;s16s19;s1;s4;s2s6;s3s7;s24;s23;s14;s16;s19;s20;s21;s21;s21;s22;s22;s22;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.788585 0.000000 2.966954 8.511578 0.000000 4.886226 8.210087 2.670961 0.000000 5.986446 3.110397 6.618254 5.561776 0.000000 7.100512 2.351452 8.402151 7.879376 3.117899 0.000000 4.248875 9.262231 2.348646 3.132012 7.230282 9.592229 0.000000 2.390286 4.812887 3.737779 4.220203 3.596884 5.058912 4.795550 0.000000 3.021819 3.767605 5.097061 5.684067 3.614333 4.362240 6.102317 1.483660 0.000000 3.696784 4.537739 4.195489 3.724894 2.475066 4.566972 5.040822 1.418222 2.361558 0.000000 4.389664 2.462577 6.081337 6.095631 2.489252 3.179655 6.959685 2.358234 1.431962 2.384901 0.000000 4.758006 3.122601 5.685232 5.090465 1.264194 3.316538 6.444043 2.379336 2.387045 1.505494 1.498133 0.000000 1.394835 6.209961 2.472911 3.709722 4.872006 6.377407 3.752318 1.414366 2.640617 2.450052 3.748481 3.719479 0.000000 4.281611 5.732607 3.739749 2.493776 3.116487 5.532071 4.424104 2.480601 3.707417 1.400615 3.755877 2.610253 2.889392 0.000000 5.465010 1.417424 7.426216 7.490275 3.197945 2.825101 8.278102 3.691013 2.458713 3.769182 1.403147 2.636250 5.030903 5.112427 0.000000 3.112186 4.268493 5.765550 6.815696 4.890461 5.075998 6.798747 2.634948 1.405356 3.741255 2.463205 3.720359 3.349964 5.042365 2.852311 0.000000 2.509209 7.131905 1.422942 2.377114 5.215080 7.089116 2.809908 2.428733 3.870131 2.779328 4.728565 4.269284 1.424640 2.466048 6.100078 4.745252 0.000000 3.799767 6.938365 2.437436 1.396387 4.509846 6.738217 3.255314 2.829590 4.288535 2.405025 4.739405 3.850423 2.489937 1.415170 6.140548 5.441202 1.427470 0.000000 5.522613 2.433232 7.911990 8.393443 4.591072 3.833489 8.812574 4.291129 2.830724 4.762760 2.439965 3.885756 5.445126 6.158167 1.415806 2.474766 6.700087 7.004985 0.000000 4.515108 3.724133 7.180880 8.089786 5.263903 4.837508 8.149414 3.869585 2.428341 4.735668 2.807074 4.286615 4.746687 6.114373 2.440526 1.422707 6.118875 6.698003 1.411539 0.000000 1.478059 8.160075 2.858969 5.240545 7.267932 8.567711 3.752231 3.715835 4.415175 4.904483 5.776418 6.074410 2.493898 5.235487 6.835472 4.370421 3.039516 4.442512 6.813753 5.711613 0.000000 6.207405 8.464310 4.138373 1.468305 5.528110 8.013839 4.277427 5.139841 6.514939 4.280348 6.633552 5.389440 4.932143 2.883044 7.971155 7.774171 3.723698 2.445185 9.041149 8.941874 6.659690 0.000000 7.407287 1.438716 8.809849 8.224024 2.932917 1.239419 9.732968 5.283175 4.473063 4.750274 3.111477 3.303269 6.679132 5.766279 2.464665 5.163521 7.432808 7.052887 3.557228 4.770103 8.837865 8.312106 0.000000 3.946771 9.453451 1.432512 2.909620 7.430061 9.528441 1.240970 4.754036 6.114181 5.096091 7.060441 6.580993 3.534255 4.466735 8.408428 6.773110 2.453816 3.116165 8.909967 8.178605 3.429143 4.244546 9.823908 0.000000 5.019803 10.832061 2.396235 3.798272 8.770259 10.746329 2.473388 6.078676 7.428223 6.435387 8.417233 7.937929 4.793425 5.728447 9.765917 8.010182 3.715812 4.320638 10.228211 9.430796 4.292566 5.004155 11.135814 1.507181 0.000000 8.715886 2.398687 9.937157 9.054092 3.532736 2.471990 10.664457 6.493401 5.782707 5.769804 4.363836 4.286161 7.896718 6.613458 3.718776 6.520866 8.534344 7.983979 4.775339 6.075429 10.111488 8.933405 1.505068 10.854976 12.194786 0.000000 5.372484 5.879517 4.639227 2.816172 2.916945 5.545831 5.120656 3.459443 4.519775 2.163853 4.263918 2.878715 3.981407 1.092657 5.512117 5.904914 3.473486 2.206745 6.703182 6.852207 6.311577 2.613062 5.731010 5.233871 6.425060 6.365583 0.000000 2.503432 5.360390 5.399870 6.860496 5.784992 6.069254 6.483531 2.948313 2.173395 4.268977 3.455876 4.559253 3.183798 5.427809 3.944208 1.091936 4.604299 5.551000 3.465346 2.196790 3.584086 7.972379 6.231257 6.379459 7.518677 7.602702 6.394786 0.000000 6.563778 2.640431 9.002988 9.457493 5.329337 4.153276 9.878590 5.381943 3.924539 5.792696 3.425158 4.793875 6.535590 7.177417 2.171032 3.470304 7.793618 8.073962 1.093843 2.190583 7.821805 10.057698 3.746908 9.996317 11.315277 4.785280 7.657096 4.376748 0.000000 5.020668 4.596387 7.854027 8.993710 6.353415 5.727260 8.824654 4.794083 3.421324 5.768966 3.902589 5.380818 5.496649 7.128294 3.428704 2.180350 6.907957 7.614736 2.165684 1.095571 6.062384 9.918517 5.661791 8.831411 10.024429 6.932213 7.906381 2.525980 2.512304 0.000000 2.050908 8.411430 3.947614 6.330302 7.900745 8.963609 4.709213 4.350157 4.730888 5.654352 6.143258 6.669295 3.326037 6.157095 7.036097 4.350455 4.086547 5.476583 6.791194 5.556446 1.100754 7.738343 9.197978 4.456730 5.213788 10.506458 7.240776 3.397478 7.723788 5.710934 0.000000 2.134578 8.904418 2.494076 5.118466 7.820404 9.068840 3.765898 4.297736 5.143970 5.381540 6.478440 6.657366 2.949169 5.520193 7.594441 5.176224 3.125788 4.534334 7.626111 6.536488 1.101847 6.582437 9.457039 3.110309 3.638001 10.753242 6.573109 4.390414 8.645959 6.889160 1.807286 0.000000 2.137312 8.336116 2.816619 4.968044 7.253077 8.909407 2.962449 3.896047 4.712872 4.919310 5.974313 6.128036 2.711584 5.108529 7.078323 4.822608 2.994286 4.270419 7.157654 6.148204 1.105068 6.339635 9.064462 2.960054 3.983418 10.238832 6.132490 4.161901 8.172401 6.561212 1.806225 1.812273 0.000000 6.456774 8.169915 4.669948 2.130171 5.196048 7.955229 4.371592 5.192811 6.486526 4.217765 6.481213 5.179632 5.147670 2.871768 7.770540 7.779566 4.074556 2.756598 8.887899 8.877892 6.928845 1.105906 8.090521 4.639046 5.572966 8.586519 2.420764 8.056305 9.873503 9.877201 7.972351 7.008971 6.482976 0.000000 6.935376 9.563451 4.525163 2.050257 6.616542 9.070101 4.489043 6.113176 7.526217 5.342928 7.710473 6.485827 5.745923 3.954899 9.058075 8.744150 4.426701 3.320848 10.105308 9.953808 7.214120 1.099300 9.394556 4.396377 4.859964 9.994628 3.706146 8.867291 11.131749 10.906640 8.310395 7.015224 6.855709 1.805276 0.000000 6.489897 8.136104 4.652024 2.131559 5.159533 7.413202 5.195257 5.192415 6.478372 4.198259 6.451410 5.145489 5.174004 2.856834 7.737969 7.783160 4.101476 2.769692 8.871522 8.877156 7.127423 1.106291 7.809164 5.029525 5.756255 8.406267 2.381671 8.070664 9.854763 9.883573 8.186831 7.035798 6.949057 1.811870 1.805651 0.000000 5.643455 11.059248 2.762277 3.474014 8.790987 10.774514 3.083348 6.403314 7.818628 6.565917 8.692274 8.063759 5.220295 5.685841 10.072043 8.527560 3.978993 4.283363 10.645719 9.943101 5.128087 4.501952 11.226112 2.135750 1.104893 12.238656 6.248498 8.125541 11.738894 10.604292 6.104144 4.441510 4.893100 5.211189 4.189308 5.192191 0.000000 5.761306 11.597810 3.338937 4.544992 9.533600 11.649746 2.661760 6.881075 8.205185 7.235210 9.199724 8.722099 5.603163 6.512571 10.535917 8.748099 4.572890 5.131870 10.975791 10.157035 4.860950 5.629925 11.968930 2.149283 1.099450 12.987088 7.167061 8.225842 12.055145 10.719462 5.688232 4.289717 4.378144 6.076420 5.379858 6.490597 1.797801 0.000000 4.809279 11.004337 2.541669 4.476504 9.149277 10.857159 3.252461 6.197701 7.456404 6.737049 8.553521 8.225868 4.835521 6.190425 9.859950 7.889185 3.962136 4.805221 10.204423 9.306013 3.980782 5.771881 11.319456 2.161015 1.102480 12.471180 6.980070 7.290363 11.278882 9.815387 4.797324 3.116018 3.918457 6.415677 5.697264 6.400477 1.777053 1.810000 0.000000 8.630871 2.807591 9.600357 8.493789 3.002720 3.028693 10.148106 6.314557 5.803649 5.416435 4.378070 3.979546 7.690683 6.101555 4.011557 6.709531 8.189869 7.505875 5.227997 6.444640 9.972676 8.254835 2.120256 10.415368 11.770987 1.105286 5.728339 7.771743 5.392205 7.378747 10.449112 10.612094 9.993977 7.816756 9.298364 7.765278 11.784205 12.518959 12.137457 0.000000 9.439612 3.330150 10.545966 9.562899 4.201568 2.673288 11.398727 7.215722 6.564231 6.440939 5.174716 5.014653 8.594326 7.191563 4.575982 7.310798 9.169493 8.559427 5.586546 6.870361 10.864353 9.360112 2.147720 11.515585 12.800392 1.099892 6.867585 8.376706 5.550625 7.702530 11.286806 11.437613 11.044353 9.079136 10.391360 8.724198 12.770441 13.634350 13.059698 1.795758 0.000000 9.199394 2.507795 10.623580 9.859703 4.304586 3.274709 11.245052 7.062641 6.201336 6.458865 4.811106 4.953540 8.476680 7.388370 3.924851 6.776110 9.211467 8.742240 4.764768 6.142434 10.567212 9.787568 2.161589 11.504374 12.886801 1.101348 7.196842 7.867945 4.563485 6.897485 10.876914 11.285540 10.670710 9.378421 10.858849 9.330756 13.000187 13.641660 13.158026 1.785583 1.811977 0.000000 C19H16O7 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 0 340.19909999999976 AuxInfo=1/0/N:26,25,22,21,20,16,19,14,23,24,9,10,15,18,8,11,12,17,13,6,7,5,4,1,2,3/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1,21.1,22.1/rA:42OOOOO1O1O1C3C3C3C3C3C3C3C3C3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s9;s5s10s11;s1s8;s10;s2s11;s9;s3s13;s4s14s17;s15;s16s19;s1;s4;s2s6;s3s7;s24;s23;s14;s16;s19;s20;s21;s21;s21;s22;s22;s22;s25;s25;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4035681 0.1171542 0.0946112 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= 17766 NPrTT= 92400 LenC2= 14598 LenP2D= 45261. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 1.57D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 281 281 281 281 281 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1258.15711248700 -1258.27595866683 -0.118846179827 -1258.35179689440 -0.075838227573 -1257.80685362688 0.544943267527 -1258.59081464512 -0.783961018240 -1258.62090428960 -0.030089644482 -1258.62481332670 -0.003909037099 -1258.62502161501 -0.000208288311 -1258.62509176161 -0.000070146601 -1258.62510964681 -0.000017885198 -1258.62511890024 -0.000009253429 -1258.62512444261 -0.000005542377 -1258.62511764866 0.000006793951 -1258.62512601976 -0.000008371100 -1258.62512630412 -0.000000284361 -1258.62512630647 -0.000000002346 -1258.62512630678 -0.000000000306 -1258.62512630683 -0.000000000054 -1258.62512630679 0.000000000044 -1258.62512631 19 1.252889584512e+03 -7.517695785814e+03 2.718888025496e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 278410 IEndB= 278410 NGot= 402653184 MDV= 402476971 LenX= 402476971 LenY= 402391266 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 402652468 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 129 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.85D-14 1.00D-09 XBig12= 9.35D+02 1.52D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.85D-14 1.00D-09 XBig12= 2.94D+02 2.16D+00. 126 vectors produced by pass 2 Test12= 1.85D-14 1.00D-09 XBig12= 1.44D+00 7.92D-02. 126 vectors produced by pass 3 Test12= 1.85D-14 1.00D-09 XBig12= 7.19D-04 1.43D-03. 101 vectors produced by pass 4 Test12= 1.85D-14 1.00D-09 XBig12= 1.30D-07 2.33D-05. 19 vectors produced by pass 5 Test12= 1.85D-14 1.00D-09 XBig12= 1.73D-11 2.57D-07. 3 vectors produced by pass 6 Test12= 1.85D-14 1.00D-09 XBig12= 4.99D-15 6.32D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 627 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 255.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 364.934 17.305 272.542 -11.545 3.842 127.944 635.976 34.465 588.756 -45.971 22.238 255.825 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7313.900S Fri Jul 7 04:39:44 2017 -18.82399 -18.81156 -18.80892 -18.80610 -18.77936 -18.76363 -18.76301 -10.04856 -10.03425 -9.99454 -9.98894 -9.98745 -9.98364 -9.98038 -9.96267 -9.95653 -9.93211 -9.92719 -9.92420 -9.92343 -9.92307 -9.92082 -9.91971 -9.91729 -9.91322 -9.90264 -1.02811 -1.01068 -0.98751 -0.98062 -0.95378 -0.95299 -0.94212 -0.82150 -0.78657 -0.74415 -0.71531 -0.70766 -0.70091 -0.68306 -0.67106 -0.64982 -0.64309 -0.61887 -0.57894 -0.57680 -0.55968 -0.53205 -0.52569 -0.50357 -0.47931 -0.47378 -0.45731 -0.45233 -0.44279 -0.43692 -0.43328 -0.42689 -0.42386 -0.42168 -0.41805 -0.41397 -0.40776 -0.40446 -0.40380 -0.38891 -0.38698 -0.38398 -0.37534 -0.37187 -0.36130 -0.36031 -0.35531 -0.34854 -0.34659 -0.33885 -0.33293 -0.33050 -0.32431 -0.31889 -0.31313 -0.30308 -0.29516 -0.28498 -0.27314 -0.26430 -0.24971 -0.24537 -0.23379 -0.22456 -0.21408 -0.21063 -0.19336 -0.12057 -0.06521 -0.06291 -0.04574 -0.03695 -0.00814 0.00553 0.01145 0.03195 0.06194 0.06767 0.07862 0.09124 0.09648 0.10133 0.10532 0.11276 0.11710 0.12395 0.12838 0.13404 0.13800 0.13954 0.14350 0.15009 0.15469 0.15679 0.16028 0.16233 0.16501 0.16724 0.17351 0.17778 0.18646 0.19140 0.19512 0.20420 0.20702 0.21001 0.21788 0.22113 0.22827 0.23514 0.23683 0.24459 0.24994 0.25439 0.25802 0.26640 0.26946 0.27172 0.27631 0.27745 0.28356 0.28582 0.28987 0.29673 0.29931 0.30146 0.31313 0.31697 0.32300 0.33055 0.34035 0.34134 0.34918 0.35224 0.36040 0.36547 0.37148 0.37655 0.38030 0.38113 0.38298 0.39247 0.39684 0.40241 0.41219 0.41465 0.42216 0.42453 0.43219 0.44096 0.45232 0.46125 0.47174 0.47933 0.48164 0.48569 0.48803 0.51245 0.52038 0.53009 0.53794 0.55433 0.56051 0.56718 0.57277 0.59084 0.60249 0.61021 0.61149 0.62303 0.62837 0.63516 0.64649 0.65500 0.67533 0.68508 0.68804 0.70573 0.72452 0.73966 0.76152 0.77951 0.78612 0.79837 0.80797 0.82295 0.83420 0.84097 0.84891 0.85236 0.85954 0.87628 0.88446 0.89824 0.90271 0.91509 0.92940 0.93877 0.94391 0.96119 0.96843 0.98986 0.99379 1.00565 1.01511 1.03205 1.04408 1.04540 1.05276 1.06252 1.06576 1.07000 1.08309 1.09155 1.10307 1.11023 1.11387 1.12717 1.14238 1.16156 1.17241 1.18404 1.20857 1.21531 1.22320 1.24866 1.25698 1.27911 1.29923 1.30367 1.32655 1.39234 1.44624 1.67126 1.68252 1.70829 1.74457 1.75633 1.78716 1.82138 22.24138 22.36365 22.37815 22.44256 22.50073 22.51053 22.52955 22.56756 22.58526 22.59707 22.61199 22.61854 22.63687 22.67676 22.71003 22.71945 22.74897 22.79569 22.81944 41.52001 41.52978 41.53189 41.53870 41.54228 41.56299 41.57445 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 O O O O O O O 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 -0.280225 -0.291832 -0.291093 -0.260094 -0.178045 -0.195880 -0.195605 0.176328 0.302097 0.285031 -0.015013 -0.215157 0.111659 -0.633578 0.297496 -0.430473 0.110794 0.276547 -0.401012 -0.184356 -0.510020 -0.527478 0.269174 0.262172 -0.748520 -0.751147 0.295527 0.286580 0.255167 0.231217 0.234017 0.240084 0.240671 0.234162 0.244779 0.230596 0.264204 0.246944 0.248396 0.276629 0.242028 0.247229 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O O O O C C C C C C C C C C C C C C C C C C C -0.280225 -0.291832 -0.291093 -0.260094 -0.178045 -0.195880 -0.195605 0.176328 0.302097 0.285031 -0.015013 -0.215157 0.111659 -0.338050 0.297496 -0.143893 0.110794 0.276547 -0.145846 0.046862 0.204751 0.182059 0.269174 0.262172 0.011024 0.014739 0.00000 -1.52611240e+00 3.76995250e-01 -9.24854015e-02 3.64934151e+02 1.73050184e+01 2.72542445e+02 -1.15449949e+01 3.84155792e+00 1.27944058e+02 -6.1809 -5.9089 -0.0010 -0.0007 -0.0002 3.0417 32.2531 39.7974 48.8155 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.2427 39.7949 48.8144 55.6570 56.5070 64.7227 68.5566 80.8119 94.4212 100.5748 121.1816 124.3093 129.8487 149.4445 158.6322 182.2798 191.1094 229.7843 236.5035 242.6082 243.0398 264.3155 273.5944 295.3791 312.2239 324.8979 348.0309 370.8216 388.0769 427.9029 455.7254 462.8778 487.2567 498.3884 529.5299 543.5790 546.2695 567.2315 570.3428 596.7785 617.1729 630.7927 669.5143 684.2003 694.6678 725.2338 737.3480 779.7651 787.0802 804.6899 812.4815 833.8606 871.1563 875.4960 890.4874 918.0902 925.1000 977.6552 984.5169 987.6885 994.3302 1029.0373 1036.4630 1037.0983 1059.3454 1083.9527 1110.4898 1114.7215 1116.9711 1148.0278 1154.4357 1157.6612 1160.6298 1172.3850 1178.2322 1191.8505 1224.1530 1262.3654 1307.1509 1365.3892 1378.5844 1381.2529 1388.1307 1412.6037 1425.2459 1446.1930 1449.9664 1450.6503 1451.9050 1452.7368 1455.0807 1457.5585 1463.6535 1467.8653 1473.3094 1476.9127 1479.7774 1583.1881 1594.4011 1600.8512 1615.3605 1628.7075 1690.8554 1699.3131 2973.8778 2988.9677 3008.3201 3008.7815 3067.7828 3097.6806 3098.9590 3103.7795 3123.8151 3134.4774 3142.2360 3142.5772 3143.9899 3172.5859 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