Gaussian 09 GINC-KIMIK2068 CBGUSER 000126981 EM64L-G09RevD.01 7-Jul-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 368.25070639999973 0 1 AuxInfo=1/0/N:23,26,24,25,16,17,18,20,11,12,19,22,14,15,13,21,2,3,10,8,9,6,7,4,5,1/E:(17,18)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,21.2,22.1,26.3/rA:39S3FFOOO1ONN2N2C3C3C3C3C3C3C3CC3C3CC3CC3C3CHHHHHHHHHHHHH/rB:;;;;s1;;;;;s8;s9s11;s1s8s9;s4;s5s14;s11s14;s12s15;s1;s10s18;s19;s2s3s4s5;s7s20;s20;s22;s10s24;s7;s8;s16;s18;s18;s17;s23;s23;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1147.inp" -scrdir="/scratch/" chk=000126981.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 000126981 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 32 19 19 16 16 16 16 14 14 14 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 31.9720718 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 0 0 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 3 4 4 5 5 7 7 8 8 8 9 9 10 10 11 11 12 14 14 15 16 17 18 18 18 19 20 20 22 23 23 23 24 24 25 26 26 26 6 13 18 21 21 14 21 15 21 22 26 11 13 27 12 13 19 25 12 16 17 15 16 17 28 31 19 29 30 20 22 23 24 32 33 34 25 35 36 37 38 39 1.516 1.7882 1.8164 1.3565 1.3564 1.3648 1.4339 1.3642 1.4338 1.3617 1.4266 1.3723 1.3668 1.0113 1.3767 1.3138 1.3487 1.3519 1.3989 1.3986 1.4084 1.379 1.3848 1.3863 1.0823 1.0836 1.5012 1.0969 1.0938 1.3819 1.3903 1.4915 1.3905 1.0948 1.0942 1.095 1.3856 1.0845 1.0851 1.0946 1.0945 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 13 14 15 22 11 11 13 12 19 8 8 12 9 9 11 1 1 8 4 4 15 5 5 14 11 11 14 12 12 15 1 1 1 19 19 29 10 10 18 19 19 22 2 2 2 3 3 4 7 7 20 20 20 20 32 32 33 22 22 25 10 10 24 7 7 7 37 37 38 1 1 1 4 5 7 8 8 8 9 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 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 13 18 18 21 21 26 13 27 27 13 25 12 16 16 11 17 17 8 9 9 15 16 16 14 17 17 14 28 28 15 31 31 19 29 30 29 30 30 18 20 20 22 23 23 3 4 5 4 5 5 20 24 24 32 33 34 33 34 34 25 35 35 24 36 36 37 38 39 38 39 39 108.7873 107.055 100.2463 100.446 100.4235 117.0494 107.9129 125.9034 126.1837 105.1523 116.0842 104.2218 131.8776 123.9007 110.6879 129.4608 119.8513 124.1847 123.7901 112.0251 112.2217 124.865 122.9133 112.3136 124.9748 122.7116 114.4723 122.5204 123.0074 116.1509 121.8609 121.9882 111.6838 107.4275 109.7328 109.2457 112.0266 106.4847 115.3684 124.5882 120.0433 117.6451 121.6682 120.6867 107.528 108.6247 108.6218 108.626 108.6253 114.5952 120.9214 119.343 119.7356 112.649 111.4764 110.2825 105.493 107.3971 109.3388 117.9052 121.4054 120.6894 124.0417 115.1682 120.7901 110.3272 110.9415 108.2345 110.009 108.6298 108.6325 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 18 18 6 6 6 13 13 13 21 21 14 14 14 21 21 15 15 15 26 26 22 22 22 13 13 27 27 11 11 27 27 13 13 12 12 25 25 19 19 8 8 16 16 8 8 12 12 9 9 11 11 4 4 16 16 4 4 15 15 5 5 14 14 1 1 29 29 30 30 10 10 18 18 19 19 23 23 19 19 19 22 22 22 7 7 20 20 22 22 35 35 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 5 5 5 5 5 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 20 22 22 22 22 24 24 24 24 13 13 13 13 18 18 18 18 18 18 14 14 21 21 21 15 15 21 21 21 22 22 26 26 26 11 11 11 11 13 13 13 13 12 12 13 13 19 19 25 25 12 12 12 12 16 16 16 16 17 17 17 17 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 23 23 24 24 24 24 25 25 25 25 8 9 8 9 19 29 30 19 29 30 15 16 2 3 5 14 17 2 3 4 20 24 37 38 39 12 16 12 16 1 9 1 9 11 17 1 8 18 20 24 36 9 17 9 17 14 28 14 28 15 31 15 31 5 17 5 17 11 28 11 28 12 31 12 31 10 20 10 20 10 20 22 23 22 23 7 24 7 24 32 33 34 32 33 34 25 35 25 35 10 36 10 36 -37.8686 142.1036 -149.9738 29.9985 66.5598 -53.2156 -168.5921 179.9996 60.2241 -55.1524 -0.0297 179.9908 121.7039 -121.6184 0.0455 0.0217 -179.9985 -121.7025 121.6218 -0.0425 89.9988 -89.9748 64.2638 -57.9086 -177.0035 0.005 179.9593 179.9957 -0.0499 179.9849 0.0098 -0.0058 -179.9809 0.0234 -179.9525 -179.9954 -0.0202 179.9511 -0.0054 -0.0061 -179.9812 -0.0175 179.961 -179.9766 0.002 -179.9495 0.0337 -0.0028 179.9804 179.9764 -0.0144 0.0024 -179.9884 0.0055 -179.9748 179.9855 0.0052 179.9768 -0.0064 -0.0006 -179.9838 -179.9836 0.0072 -0.0059 179.985 -89.9532 90.0053 28.7456 -151.2958 146.4862 -33.5553 0.0141 -179.9779 -179.9404 0.0676 -179.9849 -0.0115 0.0071 179.9806 -167.6373 -49.2646 72.3892 12.371 130.7436 -107.6026 179.9752 -0.0631 0.0013 179.963 0.008 179.9817 -179.954 0.0197 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 234 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 39 39 39 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= 89837 LenC2= 12839 LenP2D= 39782. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 2.55D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00091 0.00242 0.00709 0.01037 0.01144 0.01396 0.01617 0.01740 0.01821 0.01911 0.02042 0.02057 0.02098 0.02123 0.02152 0.02155 0.02187 0.02207 0.02227 0.02276 0.02283 0.02290 0.02330 0.02390 0.02484 0.02723 0.03732 0.05487 0.06657 0.07274 0.07332 0.08990 0.09680 0.10159 0.10333 0.10696 0.11377 0.12634 0.14441 0.14755 0.15407 0.15835 0.15988 0.16002 0.16008 0.16047 0.16075 0.16150 0.16177 0.16626 0.17974 0.18809 0.19185 0.22026 0.22534 0.22848 0.23242 0.23948 0.24245 0.24471 0.24740 0.24997 0.25007 0.25058 0.25458 0.25603 0.26044 0.26873 0.27927 0.32207 0.33122 0.33497 0.34070 0.34251 0.34289 0.34321 0.34429 0.34515 0.34726 0.34786 0.35397 0.35584 0.35749 0.35790 0.36912 0.38695 0.39411 0.39512 0.41704 0.42254 0.44172 0.44630 0.45318 0.45548 0.45811 0.46967 0.47239 0.47732 0.48296 0.48969 0.49242 0.50415 0.50972 0.52585 0.52752 0.53613 0.53946 0.54656 0.55404 0.61138 0.62505 RFO step: Lambda=-6.31597617D-08. 1 2 0.00121488 0.00000069 0.00000050 0.00000006 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 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 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 3.18584 3.54139 3.83992 2.66670 2.66804 2.70128 2.71319 2.70974 2.70360 2.63669 2.77495 2.63962 2.61334 1.94757 2.67511 2.52095 2.60623 2.56205 2.74315 2.67736 2.68490 2.68095 2.62905 2.62479 2.06212 2.06146 2.81888 2.07871 2.07348 2.69125 2.70182 2.86366 2.67471 2.07848 2.08966 2.09224 2.67035 2.06513 2.07103 2.09101 2.09104 2.07729 1.70723 1.83517 1.69780 1.85119 1.85323 2.06033 1.86108 2.32352 2.09835 1.80946 2.05061 1.82740 2.30071 2.15507 1.92039 2.24488 2.11792 2.00915 2.26695 2.00644 1.90355 2.21485 2.16479 1.89831 2.22208 2.16280 1.97385 2.16839 2.14094 1.99194 2.13551 2.15573 1.91651 1.72331 1.82641 1.96987 2.01973 1.97672 1.98769 2.16631 2.12914 2.03009 2.14525 2.10782 1.83676 1.92483 1.92945 1.92421 1.92884 1.91849 2.02318 2.16130 2.09870 1.92673 1.94991 1.93749 1.89287 1.87937 1.87504 2.06346 2.13187 2.08786 2.15709 2.02875 2.09734 1.93984 1.93937 1.83127 1.91806 1.91671 1.91689 -0.09632 3.08642 -1.95448 1.22826 2.46154 0.39781 -1.64322 -2.07330 2.14615 0.10512 -0.00182 3.13953 2.13491 -2.12741 0.00316 0.00207 -3.13899 -2.13225 2.12457 -0.00325 -3.13628 0.00400 1.06482 -1.07707 3.13548 0.00061 -3.14061 3.11784 -0.02338 -3.10968 -0.00291 0.05249 -3.12392 -0.00322 3.13942 3.10430 0.00380 3.13897 0.00782 0.00476 -3.14007 0.00163 -3.14092 -3.14030 0.00034 3.14075 -0.00202 -0.00041 3.14000 3.14020 0.00046 -0.00024 -3.13998 -0.00015 3.14093 -3.14151 -0.00042 -3.14086 0.00189 0.00045 -3.13999 3.14127 -0.00220 0.00028 3.13999 -1.36034 1.77106 0.54373 -2.60805 2.86070 -0.29109 -0.01639 3.13147 3.13646 0.00114 -3.13003 0.01282 0.00544 -3.13489 -3.08100 -0.97314 1.11946 0.06713 2.17499 -2.01560 3.14113 -0.00189 -0.00183 3.13833 -0.00760 3.13735 3.13539 -0.00285 -0.00004 0.00003 -0.00005 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00003 0.00002 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00004 0.00000 0.00000 0.00003 0.00000 0.00003 -0.00004 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00005 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 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 -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 -0.00001 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00015 -0.00007 0.00006 0.00004 0.00003 -0.00001 -0.00002 0.00001 -0.00002 0.00008 0.00005 -0.00007 0.00007 0.00006 0.00003 0.00001 0.00002 -0.00002 0.00002 0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00006 -0.00001 0.00008 0.00002 0.00000 -0.00006 0.00002 0.00000 -0.00001 0.00000 -0.00004 0.00000 0.00000 -0.00009 -0.00025 -0.00002 0.00001 0.00001 0.00014 0.00000 0.00019 -0.00019 -0.00004 0.00003 0.00000 0.00001 -0.00002 0.00002 -0.00002 0.00000 -0.00014 0.00014 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 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0.00035 0.00041 0.00045 0.00088 0.00095 0.00105 0.00078 0.00085 0.00095 -0.00017 -0.00026 -0.00022 -0.00031 -0.00002 -0.00002 0.00007 0.00007 -0.00005 0.00010 -0.00024 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00003 -0.00002 0.00000 -0.00003 0.00001 0.00004 -0.00001 -0.00001 0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00005 0.00001 -0.00001 -0.00004 0.00003 -0.00003 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00003 -0.00001 0.00000 0.00003 0.00001 -0.00003 -0.00001 -0.00002 -0.00005 0.00001 0.00019 -0.00020 0.00003 0.00000 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00011 0.00014 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00001 0.00016 0.00002 0.00007 -0.00005 -0.00010 -0.00005 0.00001 -0.00001 0.00000 0.00001 -0.00005 0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00003 0.00002 -0.00001 -0.00001 0.00003 0.00006 -0.00001 -0.00005 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00001 0.00003 0.00001 -0.00003 0.00002 0.00020 -0.00001 0.00018 -0.00002 0.00006 0.00005 0.00007 0.00009 0.00008 0.00010 -0.00006 -0.00005 0.00007 0.00005 0.00006 0.00000 0.00004 -0.00006 -0.00003 -0.00004 -0.00012 -0.00016 0.00042 0.00042 0.00038 0.00010 0.00000 -0.00009 -0.00019 -0.00016 0.00002 -0.00001 0.00017 0.00019 0.00009 0.00007 -0.00013 -0.00007 -0.00006 0.00023 -0.00012 -0.00018 -0.00009 -0.00009 0.00000 0.00014 0.00006 0.00002 -0.00005 0.00009 0.00009 -0.00002 -0.00002 0.00004 0.00000 0.00003 0.00000 -0.00003 0.00005 -0.00002 0.00006 -0.00002 -0.00002 0.00002 0.00002 0.00019 0.00019 0.00029 0.00028 0.00006 0.00006 -0.00008 0.00002 -0.00007 0.00002 0.00002 0.00006 -0.00007 -0.00003 0.00082 0.00082 0.00083 0.00092 0.00092 0.00093 0.00013 0.00003 0.00009 -0.00001 -0.00025 0.00012 -0.00015 0.00022 -0.00019 0.00003 -0.00018 0.00004 0.00005 -0.00002 -0.00005 0.00001 -0.00004 0.00006 0.00005 -0.00010 0.00008 0.00010 0.00002 0.00000 0.00005 -0.00002 0.00002 0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00004 0.00001 0.00001 -0.00010 0.00002 0.00005 0.00000 0.00000 -0.00005 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00006 -0.00023 -0.00005 0.00000 -0.00001 0.00008 0.00002 0.00037 -0.00039 -0.00001 0.00003 0.00001 0.00002 -0.00004 0.00000 -0.00002 0.00002 -0.00025 0.00028 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00008 -0.00016 0.00009 -0.00002 0.00013 -0.00015 -0.00014 -0.00001 0.00015 -0.00002 0.00001 0.00001 -0.00004 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00010 0.00006 0.00004 -0.00004 -0.00005 -0.00005 0.00010 -0.00010 0.00014 -0.00003 0.00001 0.00001 -0.00002 0.00001 0.00002 0.00006 -0.00004 -0.00005 0.00002 -0.00002 0.00003 0.00023 -0.00026 0.00049 0.00000 0.00055 0.00062 0.00081 0.00043 0.00051 0.00070 -0.00006 -0.00008 0.00008 0.00004 0.00006 0.00001 0.00006 -0.00006 -0.00002 -0.00005 -0.00022 -0.00031 0.00068 0.00064 0.00066 0.00003 -0.00004 -0.00018 -0.00024 -0.00033 0.00009 -0.00017 0.00025 0.00018 0.00008 0.00032 -0.00017 -0.00007 -0.00001 0.00034 -0.00002 -0.00013 -0.00004 -0.00008 0.00002 0.00006 0.00004 -0.00002 -0.00004 0.00011 0.00008 0.00000 -0.00004 0.00003 -0.00002 0.00005 0.00000 0.00004 0.00006 0.00001 0.00003 -0.00007 -0.00003 0.00000 0.00003 0.00125 0.00119 0.00109 0.00103 0.00098 0.00093 -0.00035 -0.00036 -0.00029 -0.00030 0.00033 0.00041 0.00034 0.00042 0.00170 0.00178 0.00189 0.00170 0.00177 0.00188 -0.00004 -0.00023 -0.00013 -0.00032 -0.00027 0.00010 -0.00008 0.00029 3.18565 3.54142 3.83974 2.66674 2.66809 2.70126 2.71314 2.70974 2.70356 2.63674 2.77500 2.63952 2.61343 1.94767 2.67513 2.52095 2.60628 2.56203 2.74317 2.67738 2.68489 2.68097 2.62903 2.62478 2.06212 2.06146 2.81892 2.07871 2.07348 2.69115 2.70184 2.86371 2.67471 2.07849 2.08961 2.09225 2.67035 2.06512 2.07103 2.09100 2.09103 2.07729 1.70717 1.83494 1.69775 1.85119 1.85322 2.06042 1.86109 2.32389 2.09796 1.80945 2.05064 1.82742 2.30073 2.15504 1.92040 2.24486 2.11793 2.00891 2.26723 2.00642 1.90355 2.21485 2.16478 1.89830 2.22209 2.16279 1.97388 2.16836 2.14095 1.99195 2.13551 2.15572 1.91659 1.72315 1.82651 1.96985 2.01987 1.97657 1.98754 2.16630 2.12929 2.03008 2.14526 2.10783 1.83672 1.92482 1.92946 1.92422 1.92884 1.91851 2.02309 2.16136 2.09874 1.92669 1.94986 1.93744 1.89297 1.87926 1.87519 2.06343 2.13188 2.08787 2.15706 2.02876 2.09736 1.93991 1.93933 1.83122 1.91808 1.91669 1.91692 -0.09608 3.08616 -1.95399 1.22826 2.46209 0.39843 -1.64241 -2.07287 2.14665 0.10582 -0.00188 3.13945 2.13500 -2.12737 0.00322 0.00208 -3.13893 -2.13232 2.12455 -0.00330 -3.13650 0.00370 1.06550 -1.07642 3.13615 0.00064 -3.14064 3.11767 -0.02362 -3.11001 -0.00281 0.05232 -3.12367 -0.00304 3.13950 3.10462 0.00363 3.13890 0.00781 0.00509 -3.14009 0.00149 -3.14097 -3.14037 0.00035 3.14081 -0.00198 -0.00043 3.13996 3.14031 0.00054 -0.00024 -3.14001 -0.00012 3.14091 -3.14146 -0.00042 -3.14082 0.00194 0.00046 -3.13995 3.14120 -0.00224 0.00028 3.14002 -1.35909 1.77225 0.54482 -2.60702 2.86168 -0.29016 -0.01674 3.13111 3.13617 0.00084 -3.12970 0.01324 0.00578 -3.13447 -3.07930 -0.97136 1.12134 0.06883 2.17676 -2.01372 3.14109 -0.00213 -0.00196 3.13801 -0.00787 3.13745 3.13531 -0.00256 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000012 0.005602 0.001215 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.213982e-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 1 1 1 2 3 4 4 5 5 7 7 8 8 8 9 9 10 10 11 11 12 14 14 15 16 17 18 18 18 19 20 20 22 23 23 23 24 24 25 26 26 26 6 13 18 21 21 14 21 15 21 22 26 11 13 27 12 13 19 25 12 16 17 15 16 17 28 31 19 29 30 20 22 23 24 32 33 34 25 35 36 37 38 39 1.6859 1.874 2.032 1.4112 1.4119 1.4295 1.4358 1.4339 1.4307 1.3953 1.4684 1.3968 1.3829 1.0306 1.4156 1.334 1.3792 1.3558 1.4516 1.4168 1.4208 1.4187 1.3912 1.389 1.0912 1.0909 1.4917 1.1 1.0972 1.4241 1.4297 1.5154 1.4154 1.0999 1.1058 1.1072 1.4131 1.0928 1.0959 1.1065 1.1065 1.0993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 6 13 14 15 22 11 11 13 12 19 8 8 12 9 9 11 1 1 8 4 4 15 5 5 14 11 11 14 12 12 15 1 1 1 19 19 29 10 10 18 19 19 22 2 2 2 3 3 4 7 7 20 20 20 20 32 32 33 22 22 25 10 10 24 7 7 7 37 37 38 1 1 1 4 5 7 8 8 8 9 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 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 13 18 18 21 21 26 13 27 27 13 25 12 16 16 11 17 17 8 9 9 15 16 16 14 17 17 14 28 28 15 31 31 19 29 30 29 30 30 18 20 20 22 23 23 3 4 5 4 5 5 20 24 24 32 33 34 33 34 34 25 35 35 24 36 36 37 38 39 38 39 39 97.8169 105.1472 97.2767 106.0653 106.1823 118.0483 106.6318 133.1278 120.2267 103.6744 117.4912 104.7025 131.821 123.4766 110.0305 128.6219 121.3476 115.1159 129.8865 114.9604 109.0655 126.9013 124.0331 108.7653 127.3155 123.9192 113.0936 124.2397 122.6667 114.13 122.3558 123.5141 109.8079 98.7386 104.6458 112.8654 115.7221 113.2578 113.886 124.1202 121.991 116.3157 122.914 120.7694 105.2385 110.2845 110.5496 110.2492 110.5143 109.9212 115.9198 123.8333 120.2468 110.3934 111.7215 111.0101 108.4534 107.6797 107.432 118.2275 122.147 119.6254 123.5919 116.2389 120.1689 111.1448 111.1179 104.9241 109.8969 109.8195 109.8298 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 18 18 6 6 6 13 13 13 21 21 14 14 14 21 21 15 15 15 26 26 22 22 22 13 13 27 27 11 11 27 27 13 13 12 12 25 25 19 19 8 8 16 16 8 8 12 12 9 9 11 11 4 4 16 16 4 4 15 15 5 5 14 14 1 1 29 29 30 30 10 10 18 18 19 19 23 23 19 19 19 22 22 22 7 7 20 20 22 22 35 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 5 5 5 5 5 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 20 22 22 22 22 24 24 24 13 13 13 13 18 18 18 18 18 18 14 14 21 21 21 15 15 21 21 21 22 22 26 26 26 11 11 11 11 13 13 13 13 12 12 13 13 19 19 25 25 12 12 12 12 16 16 16 16 17 17 17 17 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 23 23 24 24 24 24 25 25 25 8 9 8 9 19 29 30 19 29 30 15 16 2 3 5 14 17 2 3 4 20 24 37 38 39 12 16 12 16 1 9 1 9 11 17 1 8 18 20 24 36 9 17 9 17 14 28 14 28 15 31 15 31 5 17 5 17 11 28 11 28 12 31 12 31 10 20 10 20 10 20 22 23 22 23 7 24 7 24 32 33 34 32 33 34 25 35 25 35 10 36 10 -5.5186 176.8386 -111.9832 70.374 141.0361 22.7927 -94.1496 -118.7914 122.9652 6.0229 -0.1044 179.8816 122.3214 -121.8917 0.1811 0.1186 -179.851 -122.1691 121.7288 -0.1863 -179.6955 0.2294 61.0095 -61.7113 179.6499 0.0351 -179.9437 178.6392 -1.3395 -178.1716 -0.1665 3.0074 -178.9875 -0.1846 179.8754 177.8634 0.2176 179.8498 0.4482 0.2726 -179.9128 0.0931 -179.9617 -179.9259 0.0193 179.9517 -0.1157 -0.0237 179.9089 179.9203 0.0266 -0.0137 -179.9074 -0.0087 179.9621 -179.9951 -0.0243 -179.9581 0.1081 0.0259 -179.9079 179.9814 -0.1263 0.0161 179.9084 -77.9417 101.4742 31.1536 -149.4305 163.9061 -16.678 -0.9391 179.42 179.706 0.0651 -179.3374 0.7348 0.3118 -179.616 -176.5283 -55.7568 64.1402 3.8463 124.6178 -115.4852 179.9736 -0.1086 -0.1046 179.8132 -0.4356 179.7567 179.6443 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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0.89172 0.98192 1.15174 1.30348 0.13711 0.32296 0.43510 1.13265 0.85908 0.95958 1.05629 1.19851 0.89326 1.26308 0.49863 0.28790 0.51148 1.13214 0.85961 0.92967 0.88502 1.24006 1.07217 1.18089 0.36274 0.21196 0.39815 1.15907 0.83110 0.83144 0.71600 0.97920 1.04259 1.13308 0.05025 0.21425 0.40249 1.15967 0.83035 0.87898 0.74038 0.97529 1.06262 0.92112 -0.00776 0.14673 0.25539 1.15976 0.83025 0.89312 0.74808 1.02752 0.97505 0.92889 0.00625 0.16812 0.21847 1.17422 0.81394 0.76059 0.25475 0.88769 0.89889 0.85853 -0.12680 -0.01522 0.16305 1.17423 0.81390 0.76084 0.36409 0.87272 0.91375 0.86154 -0.04679 0.08069 0.19290 1.17425 0.81400 0.77380 0.47103 0.89459 0.86522 0.86108 -0.02955 0.19201 0.21492 1.17421 0.81388 0.77282 0.27148 0.77628 0.95172 0.90314 -0.08393 0.02332 0.16866 1.17420 0.81390 0.77133 0.26425 0.88221 0.86799 0.88657 -0.08157 0.03417 0.17904 1.17419 0.81418 0.73691 0.54876 0.89923 0.93222 0.84930 0.07672 0.20064 0.22843 1.17426 0.81409 0.74437 0.56038 0.89939 0.93779 0.81974 0.07946 0.20421 0.21709 1.17419 0.81394 0.71872 0.84089 0.89822 0.93911 0.88705 0.11515 0.23578 0.21763 1.17431 0.81386 0.75818 0.37322 0.90255 0.86047 0.83947 -0.09436 0.12798 0.16936 1.17428 0.81375 0.75491 0.37238 0.92668 0.87171 0.83723 -0.06318 0.04975 0.08259 1.17465 0.81387 0.81263 0.27582 0.79729 0.79238 0.76511 0.09949 0.15080 0.10756 1.17437 0.81386 0.77406 0.26254 0.90698 0.85634 0.80983 -0.01431 0.04331 0.11160 1.17412 0.81427 0.72124 0.73316 0.94114 0.90418 0.91921 0.24419 0.19467 0.20192 1.17431 0.81398 0.75217 0.52274 0.95511 0.87145 0.82950 0.18154 0.04769 0.14653 1.17437 0.81408 0.77081 0.47474 0.87829 0.89195 0.83909 0.13670 0.19298 0.19956 1.17431 0.81432 0.74838 0.67434 0.95095 0.78725 0.92208 0.17804 0.09985 0.18393 0.48687 0.17188 0.51229 0.21283 0.50284 0.15405 0.50570 0.19742 0.51062 0.20909 0.51029 0.22120 0.51278 0.24435 0.51224 0.24629 0.51431 0.23069 0.52123 0.22721 0.51834 0.25818 0.51941 0.25890 0.51636 0.24209 -3.3350 -2.8559 -0.9793 4.4986 -156.8097 -154.1746 -157.8111 29.2723 -11.6444 -4.5802 -0.5445 2.0906 -1.5460 29.2723 -11.6444 -4.5802 -342.0570 -46.2689 13.4078 22.8648 -58.8619 56.4502 41.3835 2.8701 -2.1778 -14.2647 -19630.6319 -1573.9494 -648.7325 603.9997 -634.3477 179.6363 -8.6392 -14.8473 5.9931 -3273.1440 -3536.3191 -353.2243 24.3964 -37.3666 -22.2911 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 368.25070639999973 AuxInfo=1/0/N:23,26,24,25,16,17,18,20,11,12,19,22,14,15,13,21,2,3,10,8,9,6,7,4,5,1/E:(17,18)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,21.2,22.1,26.3/rA:39S3FFOOO1ONN2N2C3C3C3C3C3C3C3CC3C3CC3CC3C3CHHHHHHHHHHHHH/rB:;;;;s1;;;;;s8;s9s11;s1s8s9;s4;s5s14;s11s14;s12s15;s1;s10s18;s19;s2s3s4s5;s7s20;s20;s22;s10s24;s7;s8;s16;s18;s18;s17;s23;s23;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.381858 0.000000 9.386693 2.243226 0.000000 7.703522 2.336146 2.336224 0.000000 7.750623 2.335718 2.335800 2.346925 0.000000 1.685876 9.602447 9.576682 7.693980 8.234903 0.000000 6.035369 12.241944 11.870465 11.207912 10.013213 7.572832 0.000000 2.761246 6.905679 6.898944 5.041971 5.530001 2.726142 7.791052 0.000000 2.915125 6.929839 6.923734 5.577354 5.050974 4.000744 6.008173 2.291099 0.000000 3.426128 12.295210 12.009097 10.675166 10.356123 4.398593 4.228895 5.976594 5.411902 0.000000 3.982105 5.541627 5.535762 3.722111 4.155103 4.122592 8.252247 1.396827 2.349216 7.056390 0.000000 4.018975 5.560155 5.554210 4.171548 3.741595 4.708317 7.226087 2.255558 1.415605 6.736909 1.451614 0.000000 1.874025 7.544066 7.536602 5.909123 5.880334 2.685803 6.462247 1.382922 1.334030 4.904983 2.229211 2.162510 0.000000 6.308068 3.311818 3.308528 1.429456 2.318991 6.412665 9.879394 3.709494 4.159093 9.267700 2.342887 2.764053 4.492651 0.000000 6.338629 3.314934 3.311554 2.319681 1.433931 6.802717 9.067137 4.104456 3.726058 9.042084 2.743926 2.358266 4.465445 1.418700 0.000000 5.304225 4.582942 4.578422 2.523306 3.656720 5.173965 9.581873 2.568597 3.700854 8.409104 1.416800 2.526535 3.627942 1.391235 2.481440 0.000000 5.379348 4.586330 4.581435 3.653447 2.529857 6.128831 7.717538 3.613159 2.556044 7.877240 2.504335 1.420787 3.555687 2.478142 1.388980 2.972417 0.000000 2.031998 10.163872 9.746313 8.410037 8.260943 2.959977 4.944035 3.861330 3.556117 2.406917 4.868517 4.689782 2.933536 7.033650 6.921891 6.162378 5.890535 0.000000 2.899729 11.114734 10.749546 9.537671 9.102510 4.127679 3.679986 5.103972 4.275210 1.379157 6.027590 5.577606 3.954491 8.136814 7.825609 7.385713 6.643244 1.491685 0.000000 3.826921 10.964573 10.563567 9.598890 8.821486 5.264216 2.394770 5.669097 4.279594 2.476642 6.330029 5.570187 4.401361 8.217419 7.668729 7.687824 6.389942 2.550344 1.424149 0.000000 8.460253 1.411156 1.411865 1.435759 1.430685 8.685101 11.259716 5.966983 5.992894 11.258008 4.576611 4.594506 6.599536 2.289247 2.290525 3.646652 3.646587 9.054859 10.043151 9.903962 0.000000 4.961424 12.145108 11.800461 10.903308 9.979549 6.419410 1.395274 7.005760 5.512351 2.835108 7.667949 6.829633 5.694491 9.523732 8.886647 9.040619 7.559809 3.820764 2.424394 1.429741 11.131696 0.000000 4.187333 9.809310 9.301382 8.557323 7.583610 5.623377 2.815281 5.287697 3.577917 3.867082 5.632340 4.676970 4.080345 7.232118 6.538692 6.907848 5.263245 3.037857 2.582624 1.515382 8.721477 2.560731 0.000000 5.290394 13.262809 12.988076 11.938653 11.162532 6.602153 2.479771 7.681906 6.451292 2.440268 8.521677 7.826527 6.405658 10.532217 10.000532 9.917868 8.688180 4.263240 2.774630 2.467030 12.267601 1.415397 3.858614 0.000000 4.595984 13.275973 13.025802 11.778727 11.276594 5.673549 3.736639 7.181997 6.354690 1.355778 8.198878 7.731182 6.017774 10.361377 10.013899 9.581334 8.772790 3.659840 2.338051 2.803966 12.268376 2.427371 4.319257 1.413086 0.000000 7.281515 13.544776 13.224472 12.604776 11.324868 8.814074 1.468438 9.181986 7.385045 5.127301 9.664578 8.615220 7.832827 11.281820 10.425634 11.003683 9.062742 6.252001 4.879940 3.743539 12.607499 2.455590 4.282293 2.876338 4.287937 0.000000 2.815878 7.565317 7.553233 5.583224 6.373036 2.153209 8.360643 1.030609 3.237913 6.030412 2.231940 3.278527 2.099913 4.366054 4.973356 3.061279 4.609370 4.002161 5.338718 6.122444 6.655123 7.446283 5.936496 7.971903 7.300084 9.729475 0.000000 5.704531 5.020295 5.016921 2.847389 4.498041 5.245229 10.412448 2.965449 4.570716 8.873198 2.222134 3.532949 4.237545 2.182924 3.475993 1.091226 4.063413 6.626032 7.946342 8.399694 4.190176 9.775008 7.728850 10.565417 10.106188 11.840358 3.099109 0.000000 2.453201 10.766786 10.286925 8.868164 8.962274 2.745118 5.773099 4.214078 4.421621 2.562848 5.347967 5.426528 3.574021 7.537594 7.600543 6.537929 6.688217 1.100003 2.170323 3.426748 9.635326 4.560621 4.038722 4.758441 3.896341 7.004769 4.091347 6.838858 0.000000 2.541735 9.388400 8.822005 7.633835 7.417309 3.404012 5.055245 3.519154 3.063662 3.368256 4.289204 4.030967 2.672769 6.287816 6.125136 5.528921 5.131109 1.097238 2.202217 2.749538 8.217196 4.156078 2.659384 4.884028 4.516493 6.462748 3.836791 6.066446 1.834972 0.000000 5.808796 5.040934 5.037096 4.505990 2.869858 6.784872 7.229066 4.460455 2.894073 7.964093 3.505313 2.206261 4.115159 3.478447 2.189177 4.063274 1.090877 6.165894 6.696679 6.217242 4.204681 7.257524 4.986232 8.464642 8.722575 8.508169 5.484762 5.154212 7.070585 5.411169 0.000000 5.164737 10.091919 9.594731 9.052167 7.818388 6.664747 2.311996 6.184933 4.256982 4.636242 6.383008 5.267581 4.965069 7.776801 6.917322 7.615071 5.614169 4.116894 3.477797 2.160494 9.051969 2.638574 1.099885 4.050176 4.821572 3.693888 6.905259 8.506794 5.110913 3.751915 5.129189 0.000000 3.622357 8.847543 8.490692 7.626025 6.672380 5.095225 3.628617 4.410087 2.516229 4.212361 4.669831 3.642858 3.182129 6.275656 5.576574 5.965504 4.268242 2.976721 2.895563 2.181633 7.809006 3.324611 1.105801 4.529253 4.832069 5.064411 5.154267 6.826184 4.054821 2.506551 4.042012 1.789556 0.000000 4.539138 9.763608 9.014321 8.385318 7.518049 5.751541 3.527617 5.332894 3.894851 4.243771 5.623161 4.793039 4.309639 7.117893 6.502378 6.797042 5.350140 3.078366 2.938584 2.173770 8.576980 3.264901 1.107166 4.485375 4.827557 4.957181 5.937596 7.570073 3.924295 2.434345 5.165144 1.781915 1.783859 0.000000 6.313373 14.193929 13.949359 12.944558 12.080895 7.620540 2.783567 8.734837 7.435966 3.410569 9.558066 8.813868 7.440927 11.540559 10.956020 10.959348 9.620259 5.353245 3.866362 3.471268 13.225834 2.200829 4.758166 1.092817 2.172047 2.582783 9.030416 11.624435 5.813584 5.969869 9.327881 4.765957 5.460442 5.400226 0.000000 5.261745 14.213477 14.009653 12.680286 12.265216 6.153397 4.648501 7.944026 7.285706 2.086398 9.042273 8.661863 6.841862 11.261294 10.975768 10.413545 9.753648 4.493310 3.317172 3.899536 13.225073 3.427879 5.414652 2.180472 1.095940 4.961109 7.959050 10.875069 4.536973 5.433051 9.738203 5.902945 5.902112 5.900387 2.504065 0.000000 7.281334 13.797095 13.646872 12.901604 11.646861 8.834065 2.133762 9.326933 7.552389 5.171563 9.867203 8.834783 7.952353 11.554437 10.714961 11.236077 9.331376 6.509365 5.098943 4.109008 12.931962 2.778210 4.805533 2.861650 4.213150 1.106516 9.848132 12.061035 7.259915 6.847626 8.789254 4.303938 5.431891 5.622806 2.375606 4.754597 0.000000 7.733880 14.363666 13.934599 13.312781 12.119799 9.166423 2.133440 9.741705 8.086995 5.175826 10.301296 9.331776 8.423429 11.983465 11.188608 11.642041 9.845777 6.510617 5.100994 4.114762 13.368083 2.782721 4.812544 2.867956 4.220404 1.106530 10.216521 12.432380 7.129951 6.774639 9.345464 4.340102 5.713794 5.320964 2.382065 4.763515 1.811678 0.000000 8.007587 13.531612 13.186264 12.742811 11.293214 9.581472 2.048441 9.689737 7.747180 6.107152 10.032811 8.882140 8.350883 11.472335 10.511230 11.324281 9.163148 6.992408 5.707996 4.442671 12.622176 3.325219 4.652652 3.946481 5.350693 1.099256 10.318357 12.217855 7.809252 7.065908 8.500268 3.845123 5.402850 5.284218 3.676691 6.055717 1.804873 1.804998 0.000000 0.3970134 0.0691213 0.0605435 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= 261 261 261 261 261 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 89837 LenC2= 13108 LenP2D= 40425. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 3.16D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 271 271 271 271 271 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1678.02386954375 -1677.37394043887 0.649929104879 -1678.19889038837 -0.824949949507 -1678.57039086003 -0.371500471654 -1678.59056307460 -0.020172214573 -1678.61248802021 -0.021924945608 -1678.61422841417 -0.001740393961 -1678.61461181239 -0.000383398219 -1678.61469835379 -0.000086541403 -1678.61472341743 -0.000025063638 -1678.61473101938 -0.000007601951 -1678.61469881533 0.000032204056 -1678.61470635023 -0.000007534903 -1678.61470317688 0.000003173351 -1678.61470684558 -0.000003668702 -1678.61470695732 -0.000000111746 -1678.61470696001 -0.000000002683 -1678.61470696013 -0.000000000124 -1678.61470696018 -0.000000000051 -1678.61470696 19 1.674638213951e+03 -8.698489034876e+03 2.968563812787e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281464 IEndB= 281464 NGot= 402653184 MDV= 402475091 LenX= 402475091 LenY= 402388214 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. -1.31210898e+00 -1.12359075e+00 -3.85269659e-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 16 9 9 8 8 8 8 7 7 7 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 -0.008038886 -0.092705087 -0.076279833 0.026879745 -0.018018125 -0.026437590 0.023683197 0.007169936 0.033711202 0.024791552 -0.007375243 0.004468193 0.028637041 -0.003788540 0.003117986 -0.013928118 0.127248372 0.025806722 -0.014442401 -0.002355328 -0.034948930 -0.006982720 0.031264463 -0.015840923 -0.014978499 -0.029620346 0.010156349 -0.000691071 0.008702077 0.009611911 0.014610723 0.015480269 -0.005570520 0.016571812 -0.030134535 0.011713059 0.008718338 -0.003754190 0.013620182 -0.043907947 0.038993925 -0.018707334 -0.066579227 -0.014321662 0.002484274 0.000392473 0.006635845 -0.003050378 -0.000778257 -0.006685031 0.002600312 -0.007332277 -0.026512203 0.043869466 0.030915255 0.011964479 0.005073397 -0.001806176 -0.018723378 -0.018690927 0.021893126 -0.006476882 0.003983002 -0.003972228 0.006707652 0.011034846 0.000890644 -0.006450643 -0.008494457 -0.012473704 0.003939256 0.002246314 0.003192941 0.016813773 0.012038976 -0.006713755 -0.012935754 0.005449893 -0.003747478 0.008364994 -0.000894979 0.004411316 0.005423553 -0.001954409 0.001074674 0.005650987 0.001903354 0.004234943 -0.001961037 -0.006325383 -0.001486415 -0.005125921 0.002066108 -0.006531982 -0.000704522 -0.000555034 0.007669245 0.000772086 -0.001348866 0.006243755 -0.005961690 0.002114622 -0.006359921 0.000026548 -0.000904817 -0.003529623 0.005461378 0.004038357 -0.004168188 -0.000161165 0.008919923 0.006104865 -0.006140741 0.004863930 -0.002466775 -0.000707566 -0.004888001 0.127248372 0.022312699 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1678.69803671959 -1678.69805071252 -0.000013992931 -1678.69804477644 0.000005936088 -1678.69805097723 -0.000006200798 -1678.69805123662 -0.000000259384 -1678.69805124157 -0.000000004949 -1678.69805124255 -0.000000000981 -1678.69805124258 -0.000000000031 -1678.69805124258 -0.000000000003 -1678.69805124 9 1.672034029722e+03 -8.647189419156e+03 2.944722893284e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281464 IEndB= 281464 NGot= 402653184 MDV= 402475091 LenX= 402475091 LenY= 402388214 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 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 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 -88.212714 -24.309822 -24.309657 -18.859803 -18.858147 -18.819122 -18.750271 -14.081452 -14.028627 -14.005689 -10.187799 -10.009085 -10.007300 -10.005761 -9.994095 -9.986180 -9.971850 -9.969575 -9.961776 -9.955910 -9.949106 -9.948958 -9.947793 -9.941578 -9.930118 -9.896413 -7.808875 -5.829507 -5.827511 -5.821590 -1.189791 -1.118231 -1.074879 -1.002980 -0.996069 -0.976855 -0.898096 -0.877837 -0.842705 -0.820103 -0.756174 -0.745796 -0.729607 -0.725256 -0.695657 -0.671267 -0.661175 -0.637291 -0.621787 -0.618978 -0.606716 -0.570514 -0.563700 -0.555072 -0.549232 -0.537141 -0.532670 -0.506247 -0.495482 -0.483548 -0.475079 -0.447878 -0.439898 -0.437443 -0.436664 -0.428946 -0.425721 -0.418971 -0.415988 -0.410406 -0.405584 -0.397459 -0.389855 -0.387875 -0.384460 -0.378596 -0.377249 -0.370630 -0.361252 -0.359688 -0.357499 -0.357118 -0.351339 -0.344482 -0.342343 -0.330338 -0.316748 -0.306863 -0.303103 -0.301812 -0.263357 -0.252990 -0.236263 -0.227996 -0.226984 -0.225349 -0.216811 -0.204214 -0.102095 -0.077892 -0.062813 -0.052737 -0.046017 -0.037758 -0.022412 -0.007221 -0.002876 0.020082 0.040949 0.053658 0.057333 0.065787 0.072692 0.073893 0.077771 0.079502 0.085041 0.099399 0.109817 0.114563 0.116504 0.123068 0.129190 0.138107 0.141203 0.147748 0.149294 0.153734 0.157515 0.167195 0.173926 0.181244 0.185624 0.186697 0.195026 0.202860 0.212553 0.222350 0.226988 0.228511 0.241292 0.247498 0.248563 0.256674 0.262888 0.270395 0.271154 0.277955 0.278808 0.281834 0.290056 0.294450 0.297696 0.304606 0.306634 0.310583 0.314646 0.320358 0.330805 0.334173 0.343915 0.351247 0.355634 0.357611 0.359057 0.366809 0.370736 0.374193 0.379060 0.383255 0.392509 0.397853 0.400606 0.403850 0.412112 0.417673 0.425732 0.435292 0.444888 0.446535 0.463006 0.466844 0.473667 0.488915 0.499088 0.513401 0.523777 0.549308 0.552803 0.564334 0.575271 0.583859 0.591261 0.598425 0.607937 0.615573 0.621037 0.640726 0.653341 0.663194 0.668858 0.678448 0.690188 0.699845 0.713178 0.716629 0.723678 0.729403 0.732568 0.741132 0.765494 0.774507 0.783180 0.788586 0.809881 0.824583 0.834251 0.847257 0.880740 0.885238 0.896222 0.899056 0.911182 0.921603 0.925608 0.933861 0.939207 0.953014 0.970718 0.995937 1.000705 1.007894 1.016111 1.027200 1.030301 1.032374 1.044919 1.062211 1.074573 1.090047 1.106982 1.111071 1.136102 1.138139 1.156986 1.162553 1.191398 1.209148 1.231918 1.255311 1.270474 1.285086 1.323408 1.349729 1.356012 1.418333 1.466136 1.492071 1.506820 1.712366 1.728819 1.752223 1.788819 2.137751 5.066590 5.092649 5.143206 7.478114 22.249522 22.298087 22.311678 22.451619 22.491754 22.496324 22.508650 22.529382 22.555131 22.598093 22.633126 22.649450 22.652158 22.661136 22.733267 22.742753 31.459389 31.535567 31.541521 41.427591 41.502596 41.508124 41.530403 52.901069 53.015912 191.740231 121.096406 37.166564 37.166613 29.114584 29.114618 29.116332 29.121231 22.043826 22.046466 22.045789 15.966148 15.953992 15.952890 15.953949 15.956187 15.954551 15.958229 15.953843 15.955127 15.954641 15.955094 15.954185 15.954175 15.954325 15.953609 15.954965 18.399825 17.463895 17.466483 17.475153 3.157139 3.876461 2.679042 2.820716 2.538954 1.808240 2.535036 1.840645 2.120800 1.689251 1.730692 1.762870 1.841238 1.917455 2.077660 1.695426 1.839269 1.978654 1.817666 2.076081 1.708963 1.808811 1.598080 1.867802 1.780963 2.315448 2.575863 1.742058 1.456891 1.414976 1.779870 1.575643 1.236046 1.567436 1.196237 1.480533 1.439263 1.991057 1.661763 1.431182 1.583338 1.536469 2.775600 2.769957 1.368154 2.315983 2.012656 1.644712 1.515328 1.874527 2.667078 3.058922 1.220208 2.514802 1.842537 1.645682 1.632270 1.756103 2.077210 1.758544 1.897068 1.466333 1.640746 1.806727 1.937076 2.033364 1.926274 2.183470 1.895564 1.724348 1.809729 2.282402 1.894336 2.169734 2.552277 2.357475 3.113711 1.951274 3.019051 3.432785 2.997508 2.012082 1.344204 2.395201 1.944893 1.969544 1.405709 1.399441 1.443495 1.438407 1.955373 1.492746 1.386135 1.320898 1.226130 1.374767 1.204878 1.610126 1.593449 2.159487 1.569796 1.772456 1.430484 2.118194 2.026831 1.787650 1.479079 1.336977 1.384187 1.378514 1.361551 1.440001 1.546665 1.647892 1.446828 1.834846 1.493625 1.572885 1.728157 1.568471 1.727756 1.573583 1.796314 1.912536 1.585279 1.624663 1.638989 2.056292 2.066768 1.845207 2.076011 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6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74124 1.22702 0.98204 1.00215 1.14406 0.82310 1.79545 1.79181 1.80154 0.21018 0.21035 0.20986 0.67254 0.62794 0.74320 0.41843 0.24557 0.63845 1.13104 0.86121 1.03413 0.90475 1.26875 1.41044 1.22705 0.40218 0.48844 0.40311 1.13104 0.86121 1.03405 0.90486 1.35258 1.35287 1.20073 0.44943 0.45652 0.38888 1.13242 0.85917 0.95939 0.90136 1.06350 1.04215 1.30848 0.26864 0.22797 0.46028 1.13242 0.85918 0.95923 0.90089 0.95314 1.15432 1.30734 0.14627 0.35260 0.45694 1.13285 0.85901 0.97296 1.02803 1.15726 0.88860 1.20839 0.48673 0.36144 0.52668 1.13233 0.85936 0.94544 0.89904 1.11183 1.03816 1.28100 0.30357 0.24693 0.45488 1.15913 0.83108 0.83114 0.73536 0.96693 1.03777 1.11896 0.04296 0.21879 0.41973 1.15978 0.83027 0.88236 0.78632 0.98884 1.01471 0.91117 0.08740 0.04709 0.29455 1.15977 0.83029 0.88748 0.76025 0.92434 1.14583 0.85250 -0.08944 0.27935 0.26218 1.17430 0.81403 0.75807 0.29005 0.89446 0.85421 0.85107 -0.12815 -0.04867 0.19021 1.17433 0.81397 0.75799 0.41616 0.83837 0.91545 0.84194 -0.01647 0.02319 0.22034 1.17438 0.81402 0.76663 0.51702 0.83493 0.87130 0.84596 0.05224 0.15732 0.22594 1.17435 0.81395 0.76987 0.33470 0.72791 0.96167 0.87697 -0.04200 -0.05626 0.19874 1.17435 0.81396 0.76870 0.32922 0.88651 0.79552 0.88787 -0.07384 -0.01218 0.20040 1.17424 0.81419 0.73991 0.55879 0.89677 0.93217 0.82874 0.09643 0.17043 0.22880 1.17429 0.81411 0.74517 0.57232 0.89487 0.94742 0.80244 0.09833 0.19470 0.21587 1.17442 0.81390 0.72689 0.84543 0.89306 0.94477 0.77755 0.13854 0.24326 0.19209 1.17439 0.81397 0.75932 0.38954 0.86699 0.89742 0.80465 -0.07697 0.07020 0.20639 1.17438 0.81384 0.75208 0.43448 0.89294 0.91045 0.77861 -0.06008 -0.08814 0.20208 1.17476 0.81400 0.80974 0.27061 0.78094 0.77555 0.74558 0.08933 0.14305 0.10307 1.17447 0.81392 0.77698 0.31142 0.95385 0.76718 0.80610 -0.05869 -0.00809 0.17953 1.17414 0.81426 0.71684 0.76656 0.90140 0.92093 0.92639 0.18856 0.22395 0.21852 1.17430 0.81409 0.74651 0.52814 0.92032 0.91386 0.80970 0.13569 -0.01744 0.27387 1.17442 0.81412 0.76784 0.50782 0.89433 0.93045 0.76042 0.13929 0.17428 0.21068 1.17435 0.81430 0.74916 0.69051 0.75373 0.93212 0.94804 0.08920 0.20746 0.17538 0.46170 0.16410 0.50616 0.21534 0.50105 0.16639 0.50941 0.20301 0.50533 0.21063 0.50716 0.22064 0.50203 0.20936 0.50682 0.26420 0.51314 0.24640 0.51597 0.24099 0.51099 0.26038 0.51107 0.26093 0.51231 0.23597 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 S F F O O O O N N N 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 0.715071 -0.131104 -0.132178 -0.223338 -0.222319 -0.621945 -0.272538 -0.361859 -0.002484 -0.012536 0.350414 0.014722 -0.259740 0.240091 0.229489 -0.440470 -0.459517 -0.749920 0.094107 0.189362 0.293367 0.283321 -0.851564 -0.299045 -0.373642 -0.534255 0.374203 0.278501 0.332554 0.287580 0.284040 0.272198 0.288610 0.228978 0.240467 0.243037 0.228631 0.227993 0.251720 0.00000 -2.57349499e+00 -1.00623311e+00 1.21345364e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.5412 -2.5576 0.3084 7.0302 -144.6078 -167.4493 -158.3714 36.3912 6.4861 1.7355 12.2017 -10.6398 -1.5619 36.3912 6.4861 1.7355 -434.6888 -102.1140 62.4133 34.7345 -48.0524 -17.2487 40.0766 -0.9191 12.6250 -6.2547 -15623.6000 -3240.1025 -475.0444 1728.3490 721.9884 868.9491 -17.8542 327.5189 -50.4019 -3130.8750 -2987.8179 -576.5920 29.8948 162.5705 166.7617 0 -1678.6980512 4.577E-9 1.953E-5 9.0716921,-7.9104567,-1.1612353,27.0559705,4.8222825,1.290324 C01 [X(C16H13F2N3O4S1)] -2.573495 -1.0062331 0.1213454 @ -0.000019483 0.000047947 0.000055943 0.000005644 -0.000000418 0.000001134 0.000009444 -0.000006862 0.000016012 0.000006935 -0.000010109 -0.000001384 0.000015714 0.000000145 0.000003030 -0.000017432 -0.000041750 -0.000005678 0.000016564 -0.000010477 -0.000005293 0.000086720 -0.000025224 -0.000000401 0.000019846 0.000003297 0.000015540 -0.000006335 0.000010358 -0.000005138 -0.000035559 0.000020215 0.000007206 -0.000000637 -0.000001485 -0.000006016 -0.000021991 -0.000045043 -0.000033931 -0.000000263 0.000013696 0.000002871 -0.000010403 -0.000001529 -0.000002309 0.000010145 -0.000013999 0.000000852 0.000005297 0.000003698 0.000001837 0.000036026 0.000038849 -0.000070825 -0.000004616 -0.000062201 0.000014301 0.000001382 0.000013330 0.000004873 -0.000031732 0.000019683 -0.000005178 -0.000022887 0.000030612 0.000006536 -0.000001723 0.000004624 -0.000026789 0.000000021 -0.000002202 0.000010375 0.000003603 0.000001514 -0.000024613 -0.000018011 -0.000008811 0.000004860 -0.000040970 0.000025771 0.000009360 -0.000001862 0.000002951 -0.000000070 0.000001944 -0.000002025 0.000004870 0.000002399 0.000005017 0.000009792 -0.000000660 -0.000000202 0.000001369 0.000000923 0.000000815 0.000000186 -0.000001676 -0.000002456 0.000022544 0.000001167 -0.000000893 0.000002574 0.000004044 0.000002105 -0.000005617 -0.000001696 -0.000000479 0.000006163 0.000000908 -0.000012218 -0.000000945 0.000005397 0.000003651 -0.000004595 0.000003813 0.000000104 -0.000003443 368.25070639999973 AuxInfo=1/0/N:23,26,24,25,16,17,18,20,11,12,19,22,14,15,13,21,2,3,10,8,9,6,7,4,5,1/E:(17,18)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,21.2,22.1,26.3/rA:39S3FFOOO1ONN2N2C3C3C3C3C3C3C3CC3C3CC3CC3C3CHHHHHHHHHHHHH/rB:;;;;s1;;;;;s8;s9s11;s1s8s9;s4;s5s14;s11s14;s12s15;s1;s10s18;s19;s2s3s4s5;s7s20;s20;s22;s10s24;s7;s8;s16;s18;s18;s17;s23;s23;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000126981 EM64L-G09RevD.01 7-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C16H13F2N3O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 368.25070639999973 0 1 AuxInfo=1/0/N:23,26,24,25,16,17,18,20,11,12,19,22,14,15,13,21,2,3,10,8,9,6,7,4,5,1/E:(17,18)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,21.2,22.1,26.3/rA:39S3FFOOO1ONN2N2C3C3C3C3C3C3C3CC3C3CC3CC3C3CHHHHHHHHHHHHH/rB:;;;;s1;;;;;s8;s9s11;s1s8s9;s4;s5s14;s11s14;s12s15;s1;s10s18;s19;s2s3s4s5;s7s20;s20;s22;s10s24;s7;s8;s16;s18;s18;s17;s23;s23;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2442.inp" -scrdir="/scratch/" chk=000126981-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 000126981 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 32 19 19 16 16 16 16 14 14 14 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 31.9720718 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 0 0 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000179 0.000043 0.074859 0.027309 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.747874e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2351.7344108904 294 688 294 98 98 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 39 39 39 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 0 368.25070639999973 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6.664746 2.311995 6.184933 4.256982 4.636242 6.383009 5.267581 4.965069 7.776801 6.917322 7.615071 5.614169 4.116894 3.477797 2.160494 9.051970 2.638574 1.099885 4.050176 4.821572 3.693888 6.905258 8.506794 5.110914 3.751914 5.129189 0.000000 3.622358 8.847542 8.490692 7.626024 6.672380 5.095225 3.628617 4.410087 2.516228 4.212362 4.669831 3.642857 3.182129 6.275656 5.576573 5.965504 4.268241 2.976721 2.895564 2.181634 7.809006 3.324611 1.105801 4.529254 4.832069 5.064411 5.154267 6.826184 4.054821 2.506551 4.042012 1.789556 0.000000 4.539138 9.763608 9.014321 8.385318 7.518049 5.751541 3.527617 5.332894 3.894851 4.243771 5.623161 4.793039 4.309639 7.117894 6.502378 6.797042 5.350140 3.078365 2.938584 2.173770 8.576980 3.264901 1.107166 4.485375 4.827557 4.957180 5.937596 7.570073 3.924295 2.434344 5.165144 1.781915 1.783859 0.000000 6.313373 14.193929 13.949359 12.944558 12.080896 7.620540 2.783567 8.734838 7.435966 3.410569 9.558067 8.813868 7.440927 11.540559 10.956020 10.959348 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9.845777 6.510617 5.100995 4.114761 13.368083 2.782721 4.812543 2.867956 4.220405 1.106529 10.216521 12.432380 7.129952 6.774639 9.345464 4.340101 5.713794 5.320964 2.382064 4.763516 1.811678 0.000000 8.007587 13.531612 13.186263 12.742811 11.293214 9.581471 2.048441 9.689737 7.747180 6.107152 10.032812 8.882140 8.350883 11.472335 10.511229 11.324281 9.163147 6.992408 5.707996 4.442671 12.622176 3.325219 4.652652 3.946481 5.350693 1.099256 10.318357 12.217855 7.809252 7.065908 8.500268 3.845123 5.402850 5.284218 3.676691 6.055717 1.804872 1.804998 0.000000 C16H13F2N3O4S 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 0 368.25070639999973 AuxInfo=1/0/N:23,26,24,25,16,17,18,20,11,12,19,22,14,15,13,21,2,3,10,8,9,6,7,4,5,1/E:(17,18)/CRV:3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,21.2,22.1,26.3/rA:39S3FFOOO1ONN2N2C3C3C3C3C3C3C3CC3C3CC3CC3C3CHHHHHHHHHHHHH/rB:;;;;s1;;;;;s8;s9s11;s1s8s9;s4;s5s14;s11s14;s12s15;s1;s10s18;s19;s2s3s4s5;s7s20;s20;s22;s10s24;s7;s8;s16;s18;s18;s17;s23;s23;s23;s24;s25;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3970133 0.0691213 0.0605435 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= 89837 LenC2= 13108 LenP2D= 40425. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 3.16D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 271 271 271 271 271 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1678.09909537339 -1677.06064696327 1.038448410115 -1677.99772639515 -0.937079431876 -1678.63864232591 -0.640915930760 -1678.64048753710 -0.001845211192 -1678.69388972610 -0.053402189004 -1678.69714671994 -0.003256993834 -1678.69770019651 -0.000553476574 -1678.69785173264 -0.000151536129 -1678.69791270837 -0.000060975728 -1678.69798034656 -0.000067638191 -1678.69800089248 -0.000020545919 -1678.69801959443 -0.000018701956 -1678.69802277631 -0.000003181873 -1678.69802000129 0.000002775018 -1678.69802348722 -0.000003485928 -1678.69802385367 -0.000000366452 -1678.69802386174 -0.000000008075 -1678.69802386232 -0.000000000577 -1678.69802386235 -0.000000000025 -1678.69802386235 -0.000000000001 -1678.69802386 21 1.672034174175e+03 -8.647189585876e+03 2.944722976948e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 281944 IEndB= 281944 NGot= 402653184 MDV= 402474611 LenX= 402474611 LenY= 402387734 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652496 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= 640000000 NMat= 120 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= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.92D-14 1.00D-09 XBig12= 7.93D+02 1.29D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.92D-14 1.00D-09 XBig12= 3.19D+02 2.43D+00. 117 vectors produced by pass 2 Test12= 1.92D-14 1.00D-09 XBig12= 2.10D+00 2.29D-01. 117 vectors produced by pass 3 Test12= 1.92D-14 1.00D-09 XBig12= 2.54D-03 5.00D-03. 99 vectors produced by pass 4 Test12= 1.92D-14 1.00D-09 XBig12= 7.70D-07 6.87D-05. 29 vectors produced by pass 5 Test12= 1.92D-14 1.00D-09 XBig12= 1.16D-10 9.27D-07. 3 vectors produced by pass 6 Test12= 1.92D-14 1.00D-09 XBig12= 1.50D-14 1.71D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 599 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 254.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 390.919 2.456 251.777 11.741 7.566 120.833 626.936 9.395 590.168 33.024 22.945 216.380 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5414.200S Fri Jul 7 04:18:26 2017 -88.21272 -24.30982 -24.30966 -18.85980 -18.85815 -18.81912 -18.75027 -14.08145 -14.02862 -14.00568 -10.18780 -10.00909 -10.00730 -10.00576 -9.99409 -9.98618 -9.97185 -9.96958 -9.96177 -9.95591 -9.94910 -9.94896 -9.94779 -9.94157 -9.93012 -9.89641 -7.80888 -5.82952 -5.82752 -5.82160 -1.18979 -1.11823 -1.07488 -1.00298 -0.99607 -0.97685 -0.89810 -0.87783 -0.84270 -0.82011 -0.75617 -0.74580 -0.72961 -0.72526 -0.69566 -0.67127 -0.66117 -0.63729 -0.62179 -0.61898 -0.60671 -0.57051 -0.56370 -0.55507 -0.54923 -0.53714 -0.53267 -0.50624 -0.49548 -0.48354 -0.47508 -0.44788 -0.43990 -0.43744 -0.43666 -0.42894 -0.42572 -0.41897 -0.41599 -0.41040 -0.40558 -0.39746 -0.38986 -0.38788 -0.38446 -0.37860 -0.37725 -0.37063 -0.36125 -0.35969 -0.35750 -0.35712 -0.35134 -0.34448 -0.34235 -0.33034 -0.31675 -0.30686 -0.30310 -0.30181 -0.26335 -0.25299 -0.23626 -0.22800 -0.22698 -0.22535 -0.21681 -0.20421 -0.10209 -0.07789 -0.06281 -0.05274 -0.04602 -0.03776 -0.02242 -0.00722 -0.00288 0.02009 0.04095 0.05366 0.05733 0.06579 0.07269 0.07389 0.07777 0.07950 0.08505 0.09940 0.10982 0.11457 0.11651 0.12308 0.12920 0.13811 0.14120 0.14775 0.14930 0.15373 0.15751 0.16720 0.17393 0.18125 0.18562 0.18670 0.19503 0.20286 0.21256 0.22236 0.22698 0.22849 0.24130 0.24750 0.24857 0.25667 0.26289 0.27040 0.27117 0.27794 0.27881 0.28185 0.29007 0.29446 0.29770 0.30460 0.30663 0.31057 0.31464 0.32037 0.33081 0.33417 0.34389 0.35126 0.35564 0.35761 0.35905 0.36682 0.37074 0.37422 0.37907 0.38323 0.39251 0.39785 0.40060 0.40387 0.41212 0.41768 0.42576 0.43529 0.44490 0.44653 0.46301 0.46684 0.47366 0.48893 0.49910 0.51341 0.52377 0.54931 0.55282 0.56434 0.57527 0.58385 0.59126 0.59843 0.60794 0.61559 0.62104 0.64074 0.65334 0.66319 0.66885 0.67842 0.69019 0.69983 0.71317 0.71663 0.72368 0.72940 0.73258 0.74114 0.76550 0.77451 0.78317 0.78859 0.80988 0.82459 0.83425 0.84725 0.88074 0.88524 0.89622 0.89906 0.91117 0.92159 0.92560 0.93386 0.93921 0.95301 0.97072 0.99595 1.00071 1.00789 1.01611 1.02721 1.03029 1.03237 1.04493 1.06220 1.07455 1.09004 1.10698 1.11108 1.13611 1.13814 1.15699 1.16255 1.19142 1.20915 1.23192 1.25529 1.27047 1.28508 1.32342 1.34973 1.35603 1.41835 1.46616 1.49209 1.50683 1.71239 1.72883 1.75223 1.78882 2.13776 5.06658 5.09264 5.14321 7.47810 22.24952 22.29809 22.31168 22.45162 22.49175 22.49633 22.50866 22.52938 22.55514 22.59809 22.63313 22.64945 22.65216 22.66114 22.73327 22.74276 31.45939 31.53557 31.54153 41.42759 41.50260 41.50812 41.53041 52.90107 53.01591 191.74022 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 S F F O O O O N N N 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 0.715015 -0.131102 -0.132171 -0.223323 -0.222329 -0.621925 -0.272536 -0.361789 -0.002433 -0.012634 0.350365 0.014581 -0.259709 0.240000 0.229561 -0.440442 -0.459481 -0.749868 0.094308 0.189344 0.293371 0.283285 -0.851613 -0.299026 -0.373624 -0.534234 0.374181 0.278513 0.332536 0.287569 0.284037 0.272190 0.288601 0.228980 0.240439 0.243041 0.228628 0.227986 0.251709 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 S F F O O O O N N N C C C C C C C C C C C C C C C C 0.715015 -0.131102 -0.132171 -0.223323 -0.222329 -0.621925 -0.272536 0.012392 -0.002433 -0.012634 0.350365 0.014581 -0.259709 0.240000 0.229561 -0.161929 -0.175444 -0.129762 0.094308 0.189344 0.293371 0.283285 -0.061843 -0.058587 -0.130583 0.174089 0.00000 -2.49396926e+00 -1.19458306e+00 5.13637618e-02 3.90918679e+02 2.45599469e+00 2.51776940e+02 1.17411977e+01 7.56551188e+00 1.20833395e+02 -3.2647 -0.0008 -0.0004 0.0007 2.9385 3.5556 7.4516 23.7050 32.1666 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.1772 23.7017 32.1572 44.2818 52.7239 66.2570 96.7146 100.6701 123.5548 143.1650 151.4641 154.8638 190.9892 196.8115 215.4241 224.3118 233.8248 259.7634 272.8635 298.7706 306.0321 322.6895 334.8354 347.9951 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