Gaussian 09 GINC-KIMIK2019 CBGUSER 000067538 EM64L-G09RevD.01 1-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 254.17609999999985 0 1 AuxInfo=1/0/N:20,11,12,19,18,5,6,17,16,15,14,8,10,9,13,7,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,5.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,18.1/rA:43OOO1NCCC3CC3C3CCC3C3C3C3CC3CC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s4;s1s7;s1;;s5;s6;s2s9;s10s13;s9;s10s15;s10;s17;s2;s18;s5;s5;s6;s6;s8;s8;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s17;s18;s19;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26880.inp" -scrdir="/scratch/" chk=000067538.chk nprocshared=4 mem=7GB #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 000067538 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 16 16 16 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 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 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 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 14 15 15 16 17 17 17 18 18 19 19 19 20 20 8 9 13 19 7 5 6 7 11 21 22 12 23 24 8 25 26 13 15 14 16 17 27 28 29 30 31 32 14 33 16 34 35 18 36 37 20 38 39 40 41 42 43 1.4116 1.375 1.3622 1.4263 1.2349 1.4608 1.4578 1.3952 1.5147 1.0934 1.0958 1.5146 1.096 1.0954 1.5141 1.0965 1.0935 1.3884 1.3886 1.3949 1.3948 1.4913 1.0949 1.094 1.0945 1.0948 1.0952 1.0943 1.395 1.0874 1.3949 1.0863 1.0869 1.5068 1.0982 1.0979 1.3378 1.0875 1.0944 1.0946 1.0934 1.0843 1.0844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 8 13 5 5 6 4 4 4 11 11 21 4 4 4 12 12 23 3 3 4 1 1 1 7 7 25 1 1 13 14 14 16 5 5 5 27 27 28 6 6 6 30 30 31 2 2 9 10 10 13 9 9 16 10 10 15 10 10 10 18 18 36 17 17 20 2 2 2 39 39 40 18 18 42 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 9 19 6 7 7 11 21 22 21 22 22 12 23 24 23 24 24 4 8 8 7 25 26 25 26 26 13 15 15 16 17 17 27 28 29 28 29 29 30 31 32 31 32 32 9 14 14 13 33 33 16 34 34 15 35 35 18 36 37 36 37 37 20 38 38 39 40 41 40 41 41 42 43 43 117.1705 117.0318 115.1216 125.434 119.4407 111.492 109.676 109.2878 109.0826 110.4842 106.6987 111.4882 109.0707 109.6211 108.8616 110.6716 107.0071 123.8547 118.6978 117.4464 109.6716 110.4416 109.0412 108.1521 109.3448 110.1725 120.0986 118.9879 120.9135 120.0007 120.0057 119.9936 111.1982 111.7283 110.2874 107.452 107.9428 108.0806 111.3036 111.1722 110.3791 107.6312 108.095 108.1284 121.0034 119.4576 119.539 120.0035 120.3305 119.666 119.5459 121.1855 119.2666 119.9973 120.7457 119.257 113.0488 109.547 109.7982 110.7323 108.3882 105.008 124.2055 117.3383 118.4488 110.7229 110.4683 108.2461 110.0724 108.615 108.6506 121.4994 120.4398 118.0607 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 8 8 19 19 13 13 13 6 6 6 7 7 7 5 5 5 7 7 7 5 5 6 6 4 4 4 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 3 3 3 4 4 4 1 1 15 15 1 1 13 13 16 16 17 17 14 14 17 17 14 14 14 16 16 16 2 2 9 9 9 9 34 34 10 10 36 36 37 37 17 17 38 38 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 15 15 15 15 17 17 17 17 17 17 18 18 18 18 8 8 8 9 9 13 13 19 19 19 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 17 17 14 14 14 14 16 16 16 16 18 18 18 18 18 18 20 20 20 20 7 25 26 13 15 9 14 39 40 41 11 21 22 11 21 22 12 23 24 12 23 24 3 8 3 8 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 1 25 26 1 25 26 2 14 2 14 16 34 16 34 13 33 13 33 15 35 15 35 18 36 37 18 36 37 10 33 10 33 10 35 10 35 20 38 20 38 20 38 42 43 42 43 152.7768 33.6772 -87.5186 -120.0148 59.9973 89.9958 -89.9975 -60.3447 61.8562 -179.2969 89.2978 -149.7752 -33.1316 -89.9954 30.9316 147.5752 90.6575 -149.0972 -32.2382 -90.0038 30.2415 147.1005 179.2755 -0.3308 0.0103 -179.5959 -61.4252 58.6302 178.8623 177.3018 -62.6428 57.5894 60.3138 -179.6308 -59.3986 -60.7179 59.2605 179.2494 178.9139 -61.1077 58.8812 61.575 -178.4466 -58.4577 -1.8463 118.6532 -121.365 177.7809 -61.7196 58.2622 0.014 -179.9927 -179.9983 -0.0051 179.9785 0.4992 -0.0093 -179.4886 -0.0089 179.9736 179.981 -0.0365 -0.0056 179.971 -179.9955 -0.019 89.9999 -34.0078 -148.8338 -90.0102 145.9821 31.1562 -179.9925 0.025 0.0142 -179.9684 0.0146 -179.9623 179.504 -0.4729 -117.564 63.4403 5.7914 -173.2043 120.4752 -58.5205 0.5859 -179.5136 179.5712 -0.5283 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 217 258 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 43 43 43 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= 13861 NPrTT= 69867 LenC2= 11743 LenP2D= 36453. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 4.57D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00101 0.00160 0.00392 0.00561 0.00573 0.00611 0.00692 0.00895 0.00955 0.01108 0.01623 0.01655 0.01844 0.01988 0.02102 0.02145 0.02168 0.02188 0.02202 0.02209 0.02256 0.02536 0.02920 0.02945 0.03120 0.03778 0.04348 0.04400 0.04885 0.05525 0.05576 0.05655 0.05664 0.05719 0.05833 0.06541 0.06796 0.07494 0.09566 0.09663 0.10236 0.10372 0.10754 0.11210 0.12850 0.12942 0.13517 0.13645 0.15508 0.15771 0.15915 0.15999 0.16001 0.16002 0.16005 0.16010 0.16011 0.16016 0.16029 0.16058 0.16122 0.16235 0.16876 0.21789 0.22012 0.22239 0.22325 0.22502 0.23246 0.23577 0.24002 0.24365 0.24520 0.24789 0.25124 0.26132 0.26542 0.29312 0.30816 0.31061 0.31340 0.31729 0.32228 0.33418 0.33791 0.33892 0.33970 0.34053 0.34162 0.34194 0.34215 0.34241 0.34278 0.34291 0.34304 0.34310 0.34349 0.34439 0.34480 0.34598 0.34897 0.35111 0.35163 0.35198 0.35445 0.35468 0.35954 0.36245 0.37274 0.38056 0.41563 0.42431 0.43244 0.45691 0.46707 0.46917 0.48451 0.49049 0.50733 0.51926 0.58039 0.65507 0.89890 RFO step: Lambda=-4.88203798D-08. 1 2 3 0.00156108 0.00000149 0.00000000 0.00000071 0.00000008 0.00000008 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 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 2.73923 2.65989 2.64597 2.80563 2.39485 2.79826 2.80661 2.62449 2.92089 2.08670 2.09133 2.91611 2.08422 2.09041 2.92279 2.10227 2.09654 2.70486 2.66992 2.67790 2.67091 2.89124 2.08698 2.08720 2.08905 2.08977 2.08440 2.08897 2.66593 2.06965 2.67261 2.06882 2.07171 2.86989 2.09457 2.09601 2.56395 2.08022 2.08058 2.09283 2.08039 2.07413 2.07074 2.06198 2.08538 2.04987 2.17532 2.05790 1.97834 1.91643 1.87742 1.92387 1.91409 1.84864 1.96363 1.87742 1.88415 1.91304 1.93304 1.89029 2.13440 2.12567 2.02296 1.85864 1.93296 1.92508 1.91157 1.94431 1.89161 2.02210 2.17446 2.08631 2.06583 2.10317 2.11411 1.93582 1.94163 1.92793 1.88082 1.88560 1.89012 1.94888 1.92078 1.92414 1.89584 1.88395 1.88877 2.17383 2.03138 2.07557 2.12833 2.10572 2.04911 2.10216 2.10153 2.07925 2.10778 2.09204 2.08334 1.98533 1.91920 1.89336 1.89764 1.90495 1.85916 2.18148 2.01695 2.08475 1.95057 1.91864 1.81733 1.91964 1.94037 1.91498 2.12085 2.12370 2.03863 2.98989 0.91284 -1.18119 -3.06134 0.10753 0.79813 -2.41890 -1.12516 1.01158 3.06190 1.49252 -2.63059 -0.62658 -1.66370 0.49638 2.50039 1.56655 -2.60805 -0.57171 -1.56143 0.54716 2.58349 -3.11997 0.00247 0.00694 3.12938 -1.01121 1.08203 -3.10145 3.11597 -1.07397 1.02574 1.08718 -3.10276 -1.00305 -1.02670 1.08018 -3.12087 -3.11472 -1.00784 1.07430 1.08377 -3.09254 -1.01039 -0.24501 1.84596 -2.34476 2.91563 -1.27659 0.81588 -0.02454 -3.08893 3.09123 0.02685 3.09104 -0.02628 -0.02234 -3.13966 -0.01363 3.12027 3.11429 -0.03499 0.01846 -3.13033 -3.10937 0.02503 0.87338 -1.25957 2.99675 -2.28226 1.86797 -0.15889 -3.07954 0.06950 -0.00893 3.14012 -0.00061 -3.13504 3.11701 -0.01742 -2.17252 0.96664 -0.02771 3.11145 1.99375 -1.15028 0.01113 -3.13236 -3.12794 0.01175 -0.00002 -0.00004 -0.00002 0.00006 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00003 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 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 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.00004 -0.00004 -0.00012 -0.00003 -0.00004 0.00001 0.00000 0.00003 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00007 0.00001 -0.00001 -0.00001 -0.00005 0.00001 0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00006 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00002 0.00000 -0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00031 -0.00006 0.00003 0.00003 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0.00051 0.00051 0.00065 0.00025 0.00027 -0.00001 0.00000 -0.00026 -0.00007 0.00003 0.00022 0.00006 0.00011 0.00014 0.00019 -0.00003 -0.00008 -0.00011 -0.00016 0.00075 0.00073 0.00068 0.00083 0.00081 0.00076 -0.00005 -0.00010 -0.00005 -0.00010 -0.00001 0.00003 -0.00020 -0.00015 0.00002 -0.00004 0.00003 -0.00002 0.00009 0.00003 -0.00007 -0.00011 -0.00001 -0.00005 -0.00006 -0.00005 -0.00002 0.00013 0.00000 -0.00001 0.00000 0.00003 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00002 0.00001 0.00005 -0.00002 0.00002 -0.00003 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00005 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00003 0.00003 0.00000 0.00001 -0.00003 -0.00002 0.00002 0.00001 0.00000 0.00005 0.00015 0.00003 -0.00009 0.00007 0.00008 -0.00010 0.00006 -0.00006 0.00001 0.00001 0.00001 0.00000 0.00002 0.00002 -0.00004 -0.00001 0.00016 0.00000 -0.00015 -0.00007 0.00010 0.00010 0.00001 -0.00012 -0.00003 0.00006 -0.00005 -0.00002 0.00000 0.00003 -0.00003 0.00001 0.00006 -0.00003 0.00001 -0.00002 -0.00003 -0.00001 0.00002 0.00003 -0.00005 -0.00001 0.00001 0.00012 -0.00008 -0.00004 0.00004 0.00001 -0.00005 0.00004 -0.00004 0.00000 -0.00003 0.00001 0.00002 0.00015 -0.00008 -0.00001 -0.00002 0.00002 -0.00008 -0.00001 0.00002 -0.00002 -0.00003 -0.00008 -0.00005 0.00011 0.00000 0.00004 -0.00002 0.00001 0.00002 -0.00028 -0.00031 -0.00041 0.00027 0.00032 -0.00090 -0.00079 0.00060 0.00067 0.00064 -0.00006 -0.00016 -0.00017 0.00059 0.00049 0.00049 0.00002 0.00005 0.00004 -0.00059 -0.00056 -0.00057 -0.00069 -0.00054 -0.00003 0.00012 -0.00002 0.00004 0.00002 0.00011 0.00016 0.00014 0.00012 0.00017 0.00015 0.00033 0.00029 0.00033 0.00032 0.00027 0.00031 0.00034 0.00029 0.00034 0.00058 0.00067 0.00057 0.00044 0.00052 0.00042 0.00027 0.00016 0.00022 0.00011 -0.00011 -0.00017 -0.00006 -0.00012 -0.00004 -0.00011 -0.00020 -0.00027 0.00010 0.00014 0.00026 0.00030 -0.00123 -0.00125 -0.00110 -0.00139 -0.00142 -0.00127 -0.00017 -0.00010 -0.00006 0.00001 -0.00005 -0.00009 0.00001 -0.00003 0.00011 0.00028 0.00010 0.00027 0.00001 0.00018 0.00012 0.00025 -0.00006 0.00007 0.00004 -0.00001 -0.00006 0.00001 -0.00003 -0.00005 0.00001 0.00003 0.00004 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00005 0.00003 0.00000 0.00003 -0.00008 0.00004 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00011 -0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00006 0.00046 -0.00003 -0.00006 0.00010 0.00004 -0.00008 0.00009 -0.00017 0.00009 0.00003 0.00001 -0.00008 0.00006 0.00000 -0.00001 0.00001 0.00013 0.00004 -0.00016 -0.00003 0.00002 0.00001 0.00015 -0.00022 0.00007 0.00017 -0.00014 -0.00003 -0.00001 0.00008 -0.00007 0.00010 -0.00005 -0.00004 0.00002 -0.00003 0.00000 0.00006 0.00005 0.00002 -0.00006 -0.00004 -0.00002 0.00042 -0.00035 -0.00007 0.00008 0.00003 -0.00010 0.00009 -0.00003 -0.00006 -0.00006 0.00006 0.00000 0.00009 -0.00006 -0.00002 0.00002 0.00000 -0.00005 0.00000 -0.00003 0.00003 0.00016 -0.00014 -0.00005 0.00009 -0.00001 -0.00006 -0.00001 0.00001 0.00000 -0.00139 -0.00156 -0.00167 0.00189 0.00222 -0.00193 -0.00183 0.00250 0.00262 0.00245 -0.00061 -0.00086 -0.00081 0.00034 0.00009 0.00013 -0.00058 -0.00062 -0.00061 -0.00146 -0.00150 -0.00149 -0.00060 -0.00047 0.00035 0.00047 -0.00026 -0.00021 -0.00026 -0.00006 -0.00001 -0.00007 -0.00006 0.00000 -0.00006 0.00007 0.00006 0.00007 0.00016 0.00015 0.00016 0.00015 0.00014 0.00015 0.00107 0.00116 0.00120 0.00095 0.00103 0.00108 0.00052 0.00043 0.00021 0.00011 -0.00037 -0.00024 -0.00003 0.00010 0.00002 0.00000 -0.00006 -0.00008 0.00007 0.00007 0.00015 0.00014 -0.00048 -0.00053 -0.00043 -0.00056 -0.00061 -0.00051 -0.00023 -0.00021 -0.00011 -0.00009 -0.00006 -0.00006 -0.00019 -0.00019 0.00013 0.00025 0.00014 0.00025 0.00009 0.00021 0.00005 0.00014 -0.00007 0.00002 2.73927 2.65988 2.64591 2.80564 2.39482 2.79820 2.80662 2.62452 2.92093 2.08669 2.09132 2.91609 2.08421 2.09041 2.92278 2.10221 2.09657 2.70486 2.66995 2.67782 2.67095 2.89124 2.08697 2.08721 2.08905 2.08977 2.08441 2.08898 2.66604 2.06965 2.67259 2.06883 2.07170 2.86988 2.09457 2.09602 2.56395 2.08022 2.08055 2.09284 2.08039 2.07413 2.07074 2.06204 2.08584 2.04984 2.17527 2.05800 1.97839 1.91635 1.87751 1.92370 1.91418 1.84867 1.96364 1.87734 1.88421 1.91304 1.93303 1.89030 2.13452 2.12571 2.02280 1.85861 1.93298 1.92509 1.91172 1.94409 1.89168 2.02227 2.17431 2.08628 2.06582 2.10324 2.11404 1.93592 1.94158 1.92790 1.88084 1.88557 1.89012 1.94894 1.92083 1.92415 1.89578 1.88391 1.88874 2.17425 2.03103 2.07551 2.12841 2.10575 2.04900 2.10225 2.10150 2.07918 2.10772 2.09211 2.08334 1.98542 1.91914 1.89334 1.89766 1.90495 1.85911 2.18148 2.01692 2.08478 1.95073 1.91850 1.81729 1.91973 1.94036 1.91491 2.12084 2.12371 2.03863 2.98850 0.91128 -1.18286 -3.05946 0.10975 0.79620 -2.42073 -1.12266 1.01420 3.06436 1.49191 -2.63145 -0.62739 -1.66336 0.49647 2.50053 1.56597 -2.60867 -0.57233 -1.56288 0.54565 2.58200 -3.12057 0.00199 0.00729 3.12985 -1.01148 1.08183 -3.10171 3.11591 -1.07397 1.02567 1.08712 -3.10276 -1.00311 -1.02663 1.08024 -3.12079 -3.11456 -1.00769 1.07447 1.08392 -3.09239 -1.01024 -0.24394 1.84711 -2.34356 2.91657 -1.27556 0.81696 -0.02402 -3.08850 3.09144 0.02696 3.09066 -0.02652 -0.02237 -3.13956 -0.01362 3.12027 3.11422 -0.03508 0.01853 -3.13026 -3.10922 0.02517 0.87291 -1.26010 2.99633 -2.28282 1.86736 -0.15940 -3.07977 0.06929 -0.00903 3.14003 -0.00067 -3.13510 3.11682 -0.01760 -2.17239 0.96688 -0.02757 3.11170 1.99384 -1.15007 0.01118 -3.13222 -3.12801 0.01178 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000010 0.007655 0.001561 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.668523e-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 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 11 12 12 12 13 14 15 15 16 17 17 17 18 18 19 19 19 20 20 8 9 13 19 7 5 6 7 11 21 22 12 23 24 8 25 26 13 15 14 16 17 27 28 29 30 31 32 14 33 16 34 35 18 36 37 20 38 39 40 41 42 43 1.4495 1.4076 1.4002 1.4847 1.2673 1.4808 1.4852 1.3888 1.5457 1.1042 1.1067 1.5431 1.1029 1.1062 1.5467 1.1125 1.1094 1.4314 1.4129 1.4171 1.4134 1.53 1.1044 1.1045 1.1055 1.1059 1.103 1.1054 1.4107 1.0952 1.4143 1.0948 1.0963 1.5187 1.1084 1.1092 1.3568 1.1008 1.101 1.1075 1.1009 1.0976 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 8 13 5 5 6 4 4 4 11 11 21 4 4 4 12 12 23 3 3 4 1 1 1 7 7 25 1 1 13 14 14 16 5 5 5 27 27 28 6 6 6 30 30 31 2 2 9 10 10 13 9 9 16 10 10 15 10 10 10 18 18 36 17 17 20 2 2 2 39 39 40 18 18 42 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 9 19 6 7 7 11 21 22 21 22 22 12 23 24 23 24 24 4 8 8 7 25 26 25 26 26 13 15 15 16 17 17 27 28 29 28 29 29 30 31 32 31 32 32 9 14 14 13 33 33 16 34 34 15 35 35 18 36 37 36 37 37 20 38 38 39 40 41 40 41 41 42 43 43 118.1427 119.4833 117.449 124.6368 117.9092 113.3508 109.8032 107.5685 110.2297 109.669 105.9192 112.5076 107.5682 107.954 109.6091 110.7552 108.3056 122.2919 121.7917 115.907 106.4925 110.7502 110.2989 109.5249 111.4005 108.3815 115.8578 124.5873 119.5367 118.3631 120.5025 121.1297 110.9142 111.2474 110.4624 107.763 108.0372 108.296 111.6628 110.0525 110.2451 108.6236 107.9426 108.2183 124.5515 116.3894 118.9216 121.9444 120.649 117.4052 120.4449 120.4087 119.132 120.7667 119.8653 119.3667 113.7511 109.9622 108.4813 108.7267 109.1457 106.5222 124.9896 115.5627 119.4476 111.7592 109.93 104.1254 109.9875 111.1747 109.7201 121.5159 121.6791 116.8049 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 8 8 19 19 13 13 13 6 6 6 7 7 7 5 5 5 7 7 7 5 5 6 6 4 4 4 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 3 3 3 4 4 4 1 1 15 15 1 1 13 13 16 16 17 17 14 14 17 17 14 14 14 16 16 16 2 2 9 9 9 9 34 34 10 10 36 36 37 37 17 17 38 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 15 15 15 15 17 17 17 17 17 17 18 18 18 8 8 8 9 9 13 13 19 19 19 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 17 17 14 14 14 14 16 16 16 16 18 18 18 18 18 18 20 20 20 7 25 26 13 15 9 14 39 40 41 11 21 22 11 21 22 12 23 24 12 23 24 3 8 3 8 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 1 25 26 1 25 26 2 14 2 14 16 34 16 34 13 33 13 33 15 35 15 35 18 36 37 18 36 37 10 33 10 33 10 35 10 35 20 38 20 38 20 38 42 43 42 171.3083 52.3019 -67.6773 -175.4021 6.161 45.7296 -138.5926 -64.4666 57.9593 175.4342 85.515 -150.7219 -35.9004 -95.3228 28.4404 143.2619 89.7568 -149.4303 -32.7567 -89.4632 31.3497 148.0233 -178.7614 0.1414 0.3974 179.3001 -57.9383 61.996 -177.6998 178.532 -61.5338 58.7705 62.2909 -177.7748 -57.4706 -58.8259 61.8896 -178.8124 -178.4605 -57.7451 61.5529 62.0953 -177.1892 -57.8912 -14.0382 105.7655 -134.3448 167.0531 -73.1432 46.7465 -1.4063 -176.9826 177.1146 1.5383 177.1033 -1.506 -1.2799 -179.8892 -0.7811 178.7784 178.4355 -2.0049 1.0578 -179.3546 -178.1537 1.4338 50.0412 -72.1681 171.7013 -130.7641 107.0266 -9.104 -176.4448 3.9821 -0.5114 179.9155 -0.0352 -179.6248 178.5917 -0.9979 -124.4764 55.3842 -1.5875 178.2731 114.2333 -65.9061 0.6378 -179.4709 -179.2179 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13217 0.85953 0.93293 0.89879 0.97920 1.29192 1.21373 0.13927 0.39542 0.39231 1.13215 0.85959 0.93137 0.88866 1.30511 1.08650 1.09707 0.40030 0.26701 0.29301 1.13248 0.85920 0.97304 0.84881 1.29035 1.04918 1.05648 0.42745 0.23956 0.34233 1.15916 0.83110 0.81899 0.67833 0.97441 1.00550 1.11493 0.09017 0.13123 0.30787 1.17426 0.81428 0.73570 0.62210 0.96382 0.80156 0.89689 0.19091 0.05248 0.13240 1.17425 0.81428 0.73589 0.60663 0.80470 0.91383 0.94473 0.09214 0.12637 0.14978 1.17446 0.81410 0.78823 0.20791 0.88020 0.85316 0.78397 0.09755 0.07631 0.13884 1.17426 0.81408 0.74332 0.62332 0.85572 0.90294 0.89370 0.09550 0.13717 0.14264 1.17432 0.81388 0.76891 0.29801 0.78316 0.96122 0.84464 -0.00338 -0.02317 0.18076 1.17434 0.81396 0.75877 0.34651 0.90513 0.92079 0.78621 -0.17084 -0.29139 0.16490 1.17421 0.81435 0.72874 0.65897 0.92818 0.89438 0.90824 0.22042 0.14972 0.17784 1.17421 0.81435 0.72856 0.66202 0.93477 0.90773 0.88710 0.23689 0.17893 0.14431 1.17432 0.81386 0.76946 0.28685 0.93888 0.80230 0.84478 -0.00529 -0.02037 0.16888 1.17432 0.81394 0.75021 0.54842 0.91766 0.93671 0.79436 0.17810 0.18224 0.25217 1.17430 0.81401 0.75076 0.51984 0.93141 0.92563 0.79555 0.06752 0.11212 0.25197 1.17433 0.81402 0.74846 0.55107 0.91770 0.93243 0.79051 0.11179 0.16830 0.23983 1.17418 0.81414 0.72425 0.72122 0.89188 0.94175 0.88768 0.12676 0.24521 0.12600 1.17449 0.81412 0.76515 0.42523 0.80523 0.88770 0.88532 0.18140 0.11880 -0.02309 1.17431 0.81430 0.74923 0.67090 0.93697 0.96467 0.75612 0.15766 0.21291 0.08887 1.17443 0.81427 0.75614 0.56450 0.81359 0.88951 0.92656 0.23350 0.20965 0.20761 0.52297 0.25298 0.51899 0.24976 0.51290 0.22436 0.52095 0.26929 0.51625 0.27647 0.52110 0.25509 0.51394 0.26170 0.51506 0.25939 0.51349 0.26561 0.51580 0.28060 0.51226 0.23471 0.51364 0.26563 0.51583 0.22285 0.51841 0.24432 0.52081 0.23978 0.51552 0.27008 0.51477 0.26720 0.52090 0.24812 0.52008 0.26109 0.51976 0.27133 0.51666 0.24325 0.51830 0.25916 0.51806 0.26266 -1.4819 4.5771 -4.6515 6.6920 -103.3674 -116.1700 -124.6764 -9.8792 7.6592 8.4383 11.3705 -1.4320 -9.9385 -9.8792 7.6592 8.4383 -64.8973 0.2691 13.0212 14.2724 12.4110 -14.8339 11.2778 6.7291 -8.1398 0.7529 -8837.2604 -1503.2362 -844.5289 -161.8004 120.9205 34.0146 18.1006 -49.7105 -41.0181 -1748.2323 -1668.1933 -401.6126 14.8649 10.5962 3.1727 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.17609999999985 AuxInfo=1/0/N:20,11,12,19,18,5,6,17,16,15,14,8,10,9,13,7,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,5.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,18.1/rA:43OOO1NCCC3CC3C3CCC3C3C3C3CC3CC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s4;s1s7;s1;;s5;s6;s2s9;s10s13;s9;s10s15;s10;s17;s2;s18;s5;s5;s6;s6;s8;s8;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s17;s18;s19;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.841773 0.000000 2.661251 4.589409 0.000000 3.668235 6.313700 2.327108 0.000000 4.316188 7.130837 3.700715 1.480774 0.000000 4.853457 7.251357 2.771556 1.485194 2.534956 0.000000 2.401313 4.948559 1.267301 1.388822 2.541508 2.462840 0.000000 1.449540 4.289539 2.462426 2.489588 2.911353 3.863411 1.546674 0.000000 1.407554 2.506512 4.041320 4.903804 5.297661 6.182935 3.727504 2.450933 0.000000 4.257517 3.711362 6.871746 7.644929 7.785473 8.989647 6.551141 5.156046 2.853207 0.000000 4.909488 7.616041 4.557397 2.529061 1.545669 3.343021 3.454094 3.655191 5.808778 8.152767 0.000000 5.622440 7.930384 3.429009 2.518282 3.369343 1.543138 3.307078 4.645019 6.893880 9.646158 4.510651 0.000000 2.405692 1.400189 4.777099 6.072530 6.629083 7.225607 4.783413 3.734826 1.431351 2.472614 7.107782 7.909780 0.000000 3.700278 2.388864 6.167614 7.329038 7.732792 8.550760 6.092226 4.897467 2.447871 1.417084 8.150230 9.215859 1.410748 0.000000 2.497034 3.769683 5.025488 5.340354 5.351704 6.755184 4.410693 2.898533 1.412862 2.458239 5.797143 7.434458 2.457409 2.810322 0.000000 3.771967 4.231433 6.368229 6.750237 6.691462 8.169199 5.816596 4.312244 2.453851 1.413386 7.059173 8.822140 2.835377 2.430794 1.414284 0.000000 5.785983 4.942887 8.396852 9.144600 9.209143 10.506376 8.075129 6.659356 4.382780 1.529976 9.520411 11.149796 3.869093 2.559278 3.865946 2.564051 0.000000 6.556866 5.258773 9.029751 10.018899 10.214829 11.314946 8.863773 7.542123 5.196402 2.553215 10.674627 11.826662 4.424762 3.070485 4.899994 3.720555 1.518683 0.000000 2.846857 1.484673 3.727648 5.771300 6.811750 6.495577 4.389397 4.142492 3.097161 4.883103 7.498462 6.994333 2.492198 3.650142 4.462185 5.191832 6.179854 6.373682 0.000000 7.558462 5.859101 9.982973 11.123234 11.392590 12.378866 9.917388 8.652836 6.238527 3.666612 11.802093 12.924980 5.269660 3.898433 6.092313 4.946846 2.551545 1.356784 7.017146 0.000000 3.949872 6.786814 3.942612 2.126019 1.104236 3.413836 2.699879 2.505946 4.708402 7.006561 2.188329 4.035713 6.104515 7.094183 4.549001 5.834422 8.385277 9.390282 6.586202 10.613464 0.000000 5.277677 8.083137 4.370143 2.099222 1.106682 2.616221 3.336610 3.863057 6.257927 8.712368 2.182966 3.047079 7.592410 8.691642 6.264056 7.579892 10.119686 11.086564 7.656068 12.296381 1.764780 0.000000 4.764075 6.858099 2.393593 2.100260 3.386017 1.102920 2.549424 4.062583 6.158926 9.008728 3.987642 2.177169 7.034593 8.411670 6.932130 8.334946 10.536541 11.295502 6.026543 12.276753 4.210916 3.659649 0.000000 5.635300 8.101757 3.754280 2.107687 2.608099 1.106198 3.307045 4.557802 6.928579 9.689664 3.002254 2.194265 8.026769 9.323433 7.395263 8.799512 11.188622 12.089819 7.444554 13.164380 3.664268 2.508209 1.790672 0.000000 2.116934 4.767401 3.092161 2.877035 3.037054 4.247958 2.186302 1.112471 2.707683 5.120687 4.054116 4.715970 4.037087 5.047821 2.798587 4.146191 6.570194 7.385683 4.585552 8.584313 2.319125 3.795058 4.638923 4.969991 0.000000 2.108991 4.822873 3.262307 2.721026 2.696599 4.157421 2.208010 1.109443 2.807800 5.247693 3.004843 5.151060 4.143194 5.167663 2.924711 4.277047 6.689108 7.751516 4.929165 8.862874 2.281772 3.759323 4.428375 4.612077 1.801905 0.000000 5.567821 8.173877 4.774637 2.794337 2.197148 3.113943 3.861097 4.398951 6.596590 9.049378 1.104383 4.377930 7.820129 8.936441 6.735584 8.024556 10.442659 11.580120 7.955263 12.668167 3.108903 2.549045 3.665828 2.467242 4.904642 3.852612 0.000000 4.329492 6.894526 4.402159 2.830028 2.201447 3.830348 3.338248 3.271854 5.143432 7.408326 1.104498 5.137144 6.380581 7.383503 5.166118 6.386080 8.757318 9.956233 6.937626 11.030503 2.556355 3.108814 4.238995 3.657512 3.875829 2.421874 1.784333 0.000000 5.683323 8.410099 5.573688 3.475691 2.192230 4.274683 4.409051 4.391937 6.415764 8.526600 1.105478 5.275066 7.765964 8.693385 6.174320 7.332388 9.810658 11.026785 8.387900 12.191251 2.527434 2.511821 5.018109 3.839056 4.611605 3.640209 1.788237 1.791258 0.000000 6.004618 8.481088 4.158100 2.798004 3.172450 2.205464 3.759386 4.860227 7.167650 9.808239 4.417955 1.105856 8.294166 9.527287 7.511295 8.867736 11.276209 11.985317 7.630335 13.148821 3.729479 2.543683 3.108033 2.573435 4.724285 5.284595 4.401749 5.197131 4.985521 0.000000 5.211268 7.312695 2.989220 2.795708 3.847672 2.182926 3.123669 4.419430 6.448557 9.163340 5.128188 1.103018 7.356777 8.659035 7.084176 8.437135 10.658036 11.216858 6.267226 12.289536 4.293680 3.701005 2.500978 3.104230 4.414506 5.135186 5.145333 5.607774 5.936376 1.794057 0.000000 6.576406 8.749492 4.193861 3.467666 4.299657 2.187197 4.255504 5.671135 7.888037 10.671131 5.266684 1.105436 8.840659 10.176838 8.492953 9.885665 12.183035 12.836150 7.733071 13.904882 5.062284 3.887003 2.529668 2.525228 5.802850 6.154632 4.935482 5.929180 6.019263 1.788322 1.789148 0.000000 4.551784 2.553968 6.854014 8.217897 8.718111 9.366631 6.929251 5.845661 3.427544 2.188601 9.128409 10.017062 2.147564 1.095213 3.905169 3.432714 2.777821 2.857601 3.846177 3.331706 8.123761 9.681324 9.136789 10.168649 6.040276 6.159605 9.867249 8.337168 9.712367 10.394000 9.406643 10.936288 0.000000 2.774460 4.678163 4.974904 4.810907 4.571536 6.278900 4.124023 2.589123 2.181865 3.441175 5.016794 6.947720 3.454975 3.904907 1.094771 2.169387 4.731984 5.821679 5.187307 7.059615 3.676860 5.433041 6.612312 6.827700 2.309730 2.411022 6.025138 4.490541 5.277035 6.897847 6.715295 8.029903 4.999860 0.000000 4.663761 5.327548 7.184876 7.287441 7.019392 8.746976 6.501899 4.962206 3.441105 2.177778 7.331461 9.373657 3.931633 3.429241 2.173195 1.096300 2.773731 4.000233 6.265947 5.253804 6.081139 7.844178 9.020418 9.306166 4.664617 4.792184 8.355752 6.709619 7.443891 9.303956 9.051346 10.459829 4.348783 2.484923 0.000000 6.216811 5.201238 8.844581 9.602965 9.667159 10.955293 8.537197 7.141065 4.856427 2.174232 9.822197 11.717987 4.254536 2.949861 4.428295 3.201868 1.108400 2.148444 6.569065 2.653445 8.904366 10.631711 10.927814 11.586258 7.195461 7.060689 10.703516 8.973499 10.113162 11.893627 11.274692 12.732339 2.986972 5.291503 3.406076 0.000000 6.253385 5.825675 8.870976 9.372502 9.271119 10.786763 8.412464 6.926882 4.856970 2.155675 9.570036 11.398222 4.625954 3.450177 4.034500 2.623150 1.109159 2.154424 6.993609 3.219887 8.371354 10.129920 10.924334 11.421453 6.714549 6.873351 10.550879 8.858881 9.740197 11.419678 10.954901 12.462937 3.832151 4.704217 2.372150 1.777084 0.000000 6.504183 5.365129 8.856860 9.850567 10.063237 11.122063 8.705529 7.421922 5.194076 2.859865 10.671343 11.496237 4.519705 3.333432 4.889602 3.817792 2.227308 1.100803 6.277391 2.126305 9.203103 10.864916 11.148343 11.944928 7.129613 7.747575 11.594615 10.044023 11.026102 11.611746 10.830884 12.506711 3.242065 5.755939 4.083251 3.113243 2.606160 0.000000 2.212324 2.151368 2.646676 4.727284 5.836036 5.411313 3.360170 3.335404 2.950984 5.280200 6.526492 5.977533 2.850135 4.199250 4.329420 5.313102 6.697388 7.077363 1.100998 7.830892 5.713875 6.671232 4.934580 6.350481 3.904590 4.154927 6.927952 6.019499 7.459541 6.644543 5.316115 6.716290 4.606122 4.859638 6.345799 7.089473 7.415094 6.977761 0.000000 3.242583 2.133477 4.082579 6.060151 7.062429 6.793979 4.702814 4.406482 3.337129 4.893774 7.927788 7.071829 2.780708 3.760024 4.550019 5.199313 6.133206 6.146296 1.107480 6.842994 6.735885 7.819039 6.430668 7.807647 4.588114 5.311976 8.449877 7.465207 8.770068 7.625300 6.234244 7.835678 3.950866 5.264091 6.226961 6.681401 6.893556 5.867103 1.808944 0.000000 3.821099 2.052802 4.318922 6.504862 7.644302 7.062973 5.156894 5.095681 4.111703 5.687013 8.269071 7.566881 3.344453 4.351302 5.488089 6.143797 6.876213 6.959767 1.100896 7.428582 7.518617 8.478970 6.450806 7.999153 5.617479 5.844329 8.624225 7.689657 9.209505 8.303686 6.829312 8.195462 4.309561 6.239261 7.232661 7.165547 7.772898 6.921243 1.816538 1.805900 0.000000 7.876848 6.099900 10.344029 11.467774 11.722185 12.728246 10.269863 9.000232 6.568116 3.988646 11.998895 13.386077 5.568341 4.191281 6.441019 5.288798 2.818344 2.145330 7.379109 1.097581 10.984181 12.675201 12.585723 13.465144 9.041663 9.111219 12.836711 11.157229 12.382852 13.645322 12.801711 14.357108 3.566962 7.413013 5.587640 2.459485 3.516780 3.114073 8.172625 7.358440 7.722888 0.000000 8.254059 6.406529 10.564308 11.817335 12.151489 13.028536 10.579866 9.376186 6.981065 4.560351 12.648776 13.486433 5.951007 4.654552 6.913321 5.824539 3.548993 2.145502 7.434394 1.095788 11.371059 13.024410 12.905490 13.863556 9.262181 9.677790 13.507260 11.911176 13.066773 13.722106 12.785881 14.446554 3.989044 7.885198 6.145163 3.746672 4.144594 2.473596 8.325129 7.149962 7.770312 1.868201 0.000000 0.7608410 0.1244468 0.1116888 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= 235 235 235 235 235 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 13861 NPrTT= 69867 LenC2= 11430 LenP2D= 35380. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 4.77D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 233 233 233 233 233 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -902.227946240497 -902.216204633014 0.011741607483 -902.494100947381 -0.277896314367 -902.307138846460 0.186962100921 -902.628859336473 -0.321720490013 -902.657891805375 -0.029032468902 -902.660176809597 -0.002285004222 -902.660477046963 -0.000300237366 -902.660521053230 -0.000044006267 -902.660528747835 -0.000007694605 -902.660703427269 -0.000174679435 -902.660703415681 0.000000011588 -902.660703701087 -0.000000285406 -902.660703804000 -0.000000102913 -902.660703838540 -0.000000034540 -902.660703840486 -0.000000001946 -902.660703840496 -0.000000000010 -902.660703840521 -0.000000000025 -902.660703841 18 8.996158612727e+02 -5.196300882446e+03 1.848436244392e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255395. IVT= 203136 IEndB= 203136 NGot= 939524096 MDV= 477803190 LenX= 477803190 LenY= 477742233 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.83037929e-01 1.80078541e+00 -1.83003125e+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 43 8 8 8 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 1 1 1 1 1 1 1 1 1 1 -0.009895423 -0.028861397 0.017727403 -0.004032466 -0.029116062 0.021356278 -0.015464071 -0.039450779 0.015200772 0.005745744 -0.001251252 0.001706256 0.010838524 -0.000520732 0.002149167 -0.003007483 -0.008895081 0.009352207 -0.004015838 0.019616110 -0.008986274 -0.004777318 0.016942584 -0.010951178 -0.010524772 0.017023582 0.001684160 0.007661862 0.001612138 0.000877776 -0.005243694 0.010657304 0.002706813 -0.001799604 -0.006148971 -0.008435918 0.012861765 -0.001587074 -0.005926957 0.003666211 -0.001722727 0.000052840 0.008824530 0.014571338 0.000831954 -0.004402716 0.010076006 0.001714583 0.014771046 0.002008099 0.001953467 -0.002060055 0.003045616 0.008279900 -0.006787526 -0.004640028 -0.010559942 0.005905742 -0.005191206 -0.009562307 0.007067588 0.001082464 -0.004684752 -0.003332315 -0.001431919 -0.005201301 0.001068559 -0.002226419 0.005563403 -0.003916604 0.006230275 -0.000214221 0.004610135 0.006130765 -0.008594109 -0.002447877 0.012990334 -0.001337999 -0.006183760 -0.000365135 0.002163089 0.004244978 0.000141015 0.004895764 -0.000355129 0.007581867 -0.002467464 0.000033277 0.003485838 -0.007062596 0.003539175 -0.003631168 0.002113685 -0.006340462 -0.003908811 -0.001485195 0.001771750 -0.005189509 -0.001164178 -0.005857320 0.002811677 0.002400285 0.004422093 0.004991711 0.000652625 0.003971565 -0.004823862 -0.002778492 0.001222160 0.006563304 0.003896641 -0.005837462 0.007267868 -0.000709587 -0.007233396 0.004781672 -0.004499489 0.005932397 0.001024524 -0.009120047 -0.001584255 -0.004146696 0.003299700 0.004260036 -0.007295806 0.001217615 0.002680407 -0.000231459 -0.008054377 0.039450779 0.008518394 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -902.694563959852 -902.694585530198 -0.000021570346 -902.694585384095 0.000000146103 -902.694585625111 -0.000000241016 -902.694585653513 -0.000000028402 -902.694585664620 -0.000000011107 -902.694585665147 -0.000000000528 -902.694585665188 -0.000000000040 -902.694585665181 0.000000000007 -902.694585665 9 8.981831776210e+02 -5.119979907990e+03 1.811249250988e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255395. IVT= 203136 IEndB= 203136 NGot= 939524096 MDV= 477803190 LenX= 477803190 LenY= 477742233 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 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 -18.793284 -18.765101 -18.734275 -14.038459 -10.004328 -9.972074 -9.959606 -9.956932 -9.951521 -9.937974 -9.913651 -9.908281 -9.904790 -9.904114 -9.901673 -9.898425 -9.896721 -9.893370 -9.889750 -9.886726 -0.979468 -0.946592 -0.934929 -0.861747 -0.771599 -0.721291 -0.713209 -0.699866 -0.676884 -0.672666 -0.653001 -0.605901 -0.603737 -0.595961 -0.580053 -0.545039 -0.518606 -0.494567 -0.490642 -0.481303 -0.466269 -0.451748 -0.435710 -0.432354 -0.426208 -0.410594 -0.406396 -0.393838 -0.389662 -0.386216 -0.381694 -0.377744 -0.374489 -0.365767 -0.360984 -0.353238 -0.347493 -0.336166 -0.332939 -0.330325 -0.328845 -0.322175 -0.318185 -0.308238 -0.304852 -0.296433 -0.287176 -0.276002 -0.262720 -0.232136 -0.222842 -0.211071 -0.205104 -0.197749 -0.173735 -0.031868 -0.026023 -0.022527 -0.009700 0.035697 0.056594 0.069827 0.076187 0.082021 0.089503 0.096347 0.099634 0.105499 0.106434 0.116969 0.119145 0.124393 0.132372 0.136285 0.140637 0.143382 0.151027 0.153273 0.158175 0.160565 0.164943 0.168008 0.170673 0.171541 0.180549 0.183876 0.189135 0.196665 0.198463 0.205778 0.208413 0.212296 0.222881 0.227919 0.233354 0.235114 0.246275 0.246631 0.249378 0.260785 0.261753 0.268994 0.281813 0.283319 0.287277 0.292410 0.301101 0.302953 0.310020 0.319068 0.324067 0.325757 0.328103 0.336363 0.339048 0.349213 0.353594 0.357714 0.371384 0.375457 0.382793 0.390515 0.391076 0.395410 0.403764 0.404737 0.410578 0.422754 0.430049 0.438508 0.443275 0.444976 0.449190 0.469160 0.472997 0.484461 0.499848 0.505883 0.512466 0.520720 0.537767 0.550617 0.569273 0.588351 0.603452 0.610736 0.620168 0.648227 0.659523 0.672528 0.695089 0.702746 0.724350 0.732377 0.762258 0.764326 0.784107 0.821513 0.835787 0.841543 0.852503 0.866761 0.881040 0.885901 0.900865 0.908189 0.930709 0.937658 0.944696 0.959478 0.967479 0.976925 0.991075 1.006806 1.020637 1.030465 1.034549 1.044070 1.048926 1.067476 1.080360 1.084366 1.088264 1.096520 1.106292 1.132391 1.146416 1.156638 1.168671 1.183150 1.189322 1.198069 1.206695 1.215333 1.274433 1.299735 1.331235 1.355343 1.369982 1.387577 1.427891 1.446512 1.476130 1.698551 1.763703 1.820855 22.291777 22.432152 22.439834 22.492497 22.521296 22.546504 22.556029 22.588850 22.596166 22.608008 22.634748 22.648656 22.669967 22.695971 22.731584 22.797257 31.500067 41.561557 41.569612 41.576641 29.115570 29.117265 29.117556 22.046447 15.957235 15.957086 15.955948 15.959166 15.955852 15.959017 15.958302 15.957231 15.955885 15.954481 15.957212 15.956428 15.954655 15.957267 15.953257 15.957047 2.463188 2.454908 2.581244 2.070267 1.549743 1.527258 1.439239 1.604684 1.623719 1.662843 1.623449 1.579166 1.645312 1.445694 1.539420 1.485912 1.633853 1.397958 1.304067 1.487990 1.324725 1.152192 1.486568 1.268670 1.348802 1.231093 1.199451 1.258270 1.222188 1.370900 1.198913 1.302943 1.130249 1.341991 1.195164 1.606101 1.303179 1.212014 1.461376 1.247576 1.407741 1.317047 1.364584 1.249372 1.321178 1.373688 2.144152 1.826429 1.522810 1.927722 1.154616 2.038747 2.288081 1.601072 1.869161 1.663285 1.820982 1.560185 1.562237 2.060717 1.160152 1.809910 1.212017 1.453614 1.463804 1.123607 1.405210 1.418220 1.539230 1.136180 1.155321 1.280669 1.093815 1.337737 1.298890 1.180659 1.190156 1.309853 1.455416 1.209792 1.370962 1.344965 1.512145 1.071205 1.215514 1.419102 1.512198 1.352194 1.602320 1.441790 1.387955 1.280244 1.401523 1.088805 1.174831 1.306215 1.760927 1.200068 1.375195 1.453182 1.360165 1.512770 1.537584 1.397727 1.430388 1.601301 1.781101 1.450299 1.278408 1.575932 1.698850 1.733453 1.933652 1.637420 1.854819 1.655611 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105.842495 105.841449 8.981831776210D+02 PT7466.200S Thu Jun 1 21:28:09 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 43 O O O 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 H H H H H H H H H H -0.235266 -0.260779 -0.218877 -0.111714 -0.384402 -0.362598 0.185275 -0.382654 0.201650 0.591626 -0.655046 -0.668869 0.226339 -0.548126 -0.343124 -0.448451 -0.653058 -0.034355 -0.525956 -0.589760 0.224051 0.231245 0.262745 0.209763 0.207278 0.223814 0.224364 0.225551 0.220904 0.203600 0.253031 0.220727 0.261325 0.237270 0.239412 0.214403 0.218033 0.230979 0.218824 0.208918 0.240093 0.222534 0.219282 0.00000 -9.97207 -9.95961 -9.95693 -9.95152 -9.93797 -9.91365 -9.90828 -9.90479 -9.90411 -9.90167 -9.89843 -9.89672 -9.89337 -9.88975 -9.88673 -0.97947 -0.94659 -0.93493 -0.86175 -0.77160 -0.72129 -0.71321 -0.69987 -0.67688 -0.67267 -0.65300 -0.60590 -0.60374 -0.59596 -0.58005 -0.54504 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13231 0.85934 0.94328 0.90972 0.96063 1.17069 1.30594 0.16770 0.35444 0.45773 1.13232 0.85942 0.94146 0.90457 1.21024 1.01378 1.20592 0.36688 0.23027 0.42766 1.13252 0.85919 0.97236 0.86580 1.31293 1.02776 1.03525 0.44857 0.21400 0.39076 1.15922 0.83107 0.82155 0.69216 0.95383 0.94203 1.17638 0.06089 0.04300 0.44127 1.17432 0.81430 0.73328 0.64509 0.96112 0.76385 0.90820 0.19345 0.06361 0.12883 1.17432 0.81428 0.73543 0.62287 0.79464 0.92826 0.90807 0.08407 0.16676 0.11225 1.17453 0.81407 0.78586 0.24900 0.87538 0.86214 0.74646 0.07875 0.04141 0.17561 1.17433 0.81410 0.73950 0.65843 0.79955 0.85695 0.95656 0.09802 0.12980 0.16808 1.17440 0.81397 0.76940 0.31327 0.75966 0.93533 0.85279 -0.05353 -0.00998 0.20772 1.17440 0.81403 0.75471 0.38842 0.89479 0.90840 0.77827 -0.14341 -0.31790 0.19810 1.17425 0.81439 0.72709 0.67335 0.92654 0.91497 0.86480 0.22674 0.19787 0.12004 1.17425 0.81439 0.72689 0.67641 0.92300 0.92046 0.86332 0.22061 0.21311 0.12715 1.17441 0.81392 0.76606 0.34621 0.94374 0.77466 0.82465 -0.03706 0.00872 0.20055 1.17434 0.81397 0.74746 0.57865 0.91432 0.93216 0.78439 0.16246 0.14479 0.24660 1.17431 0.81411 0.74557 0.52606 0.93279 0.89855 0.80886 0.06346 0.06082 0.28630 1.17436 0.81403 0.74494 0.58001 0.90683 0.92541 0.78767 0.13257 0.18876 0.25727 1.17424 0.81415 0.72378 0.70769 0.87067 0.90877 0.90983 0.12496 0.21105 0.18265 1.17452 0.81413 0.76333 0.44352 0.85887 0.79376 0.90678 0.05318 0.12750 0.08808 1.17438 0.81429 0.74823 0.70520 0.86354 0.88280 0.87919 0.14929 0.16138 0.15794 1.17446 0.81431 0.75502 0.58686 0.87065 0.81717 0.92089 0.17235 0.24704 0.22888 0.51847 0.25022 0.51432 0.25740 0.50880 0.22961 0.51634 0.27915 0.50863 0.26586 0.51274 0.25503 0.50978 0.26694 0.51002 0.26547 0.50848 0.27056 0.51084 0.28614 0.50865 0.23821 0.50883 0.27126 0.50990 0.22253 0.51766 0.24634 0.51664 0.25542 0.50965 0.27017 0.51045 0.27896 0.51474 0.25527 0.50416 0.18711 0.51336 0.28377 0.51479 0.26312 0.51274 0.26976 0.51286 0.27301 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O O 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 H H H H H H H H H H -0.261793 -0.292515 -0.259139 -0.121406 -0.386058 -0.340950 0.196801 -0.395326 0.236965 0.550186 -0.640053 -0.659602 0.184150 -0.499119 -0.310819 -0.511843 -0.627791 -0.023665 -0.536237 -0.587645 0.231306 0.228281 0.261588 0.204505 0.225511 0.232232 0.223281 0.224516 0.220952 0.203014 0.253148 0.219909 0.267575 0.236000 0.227943 0.220186 0.210596 0.229988 0.308737 0.202867 0.222088 0.217507 0.214130 0.00000 -1.60899446e+00 1.98031964e+00 -5.25368405e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.0897 5.0335 -1.3354 6.6215 -100.6279 -117.3236 -121.4059 -10.6121 0.5683 1.4224 12.4912 -4.2044 -8.2868 -10.6121 0.5683 1.4224 -119.0256 3.0938 102.3530 -5.2688 27.4163 37.8078 2.0478 -3.7218 25.9116 8.8501 -10236.0124 -1532.4219 -503.7676 -103.6946 34.4360 123.0360 -67.2573 -92.4281 -62.7630 -2081.8307 -1866.5430 -363.2039 8.0731 -45.2386 36.1711 0 -902.6945857 4.693E-9 1.927E-5 9.2869298,-3.1258961,-6.1610336,-7.8898336,0.4225507,1.0575543 C01 [X(C16H23N1O3)] -1.6089945 1.9803196 -0.5253684 @ 0.000016674 0.000046583 0.000020253 0.000077252 0.000035000 -0.000023269 0.000007310 0.000018829 0.000008721 0.000003571 0.000023685 -0.000064051 -0.000012882 -0.000012658 0.000016070 -0.000002050 0.000008974 0.000003281 -0.000002763 -0.000041694 0.000017738 0.000024063 -0.000012301 -0.000024348 -0.000035507 -0.000059002 -0.000013513 0.000019663 -0.000042396 0.000016879 0.000006215 -0.000003562 -0.000004112 -0.000001351 -0.000002489 0.000022362 -0.000056105 -0.000009574 0.000031714 0.000024298 0.000031054 0.000000854 0.000020220 0.000015836 -0.000000403 -0.000012787 0.000022687 0.000002939 -0.000016974 -0.000030875 -0.000024924 0.000000827 0.000006978 0.000009805 -0.000083247 -0.000023530 -0.000036790 0.000003360 -0.000006628 0.000005261 0.000007081 -0.000002063 0.000001855 0.000001643 0.000004473 -0.000003339 0.000002601 0.000001449 -0.000000436 -0.000005949 -0.000004250 0.000000923 -0.000005886 0.000008380 0.000005850 -0.000008031 0.000001248 0.000010512 0.000001696 0.000006746 0.000001144 0.000002613 0.000004935 0.000000848 -0.000000124 0.000004354 -0.000004612 0.000006592 0.000003419 -0.000007403 -0.000001564 0.000002161 -0.000008564 -0.000002165 0.000005616 -0.000004862 -0.000004619 -0.000003420 0.000006518 -0.000000258 0.000001480 -0.000002595 -0.000000563 -0.000001456 -0.000005614 -0.000002671 0.000004703 0.000005997 0.000006921 0.000007809 0.000003693 0.000000982 -0.000001002 -0.000000701 0.000010486 -0.000001536 0.000012342 0.000017597 -0.000005699 0.000013459 -0.000004868 0.000000320 0.000008179 -0.000002800 -0.000001722 0.000002179 0.000001498 -0.000000863 0.000000157 254.17609999999985 AuxInfo=1/0/N:20,11,12,19,18,5,6,17,16,15,14,8,10,9,13,7,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,5.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,18.1/rA:43OOO1NCCC3CC3C3CCC3C3C3C3CC3CC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s4;s1s7;s1;;s5;s6;s2s9;s10s13;s9;s10s15;s10;s17;s2;s18;s5;s5;s6;s6;s8;s8;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s17;s18;s19;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000067538 EM64L-G09RevD.01 1-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C16H23NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.17609999999985 0 1 AuxInfo=1/0/N:20,11,12,19,18,5,6,17,16,15,14,8,10,9,13,7,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,5.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,18.1/rA:43OOO1NCCC3CC3C3CCC3C3C3C3CC3CC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s4;s1s7;s1;;s5;s6;s2s9;s10s13;s9;s10s15;s10;s17;s2;s18;s5;s5;s6;s6;s8;s8;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s17;s18;s19;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15993.inp" -scrdir="/scratch/" chk=000067538-Freq.chk nprocshared=4 mem=7GB #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 000067538 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 16 16 16 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 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 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 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000148 0.000047 0.076800 0.026469 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.151519e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1507.8528685043 246 572 246 75 75 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 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.17609999999985 AuxInfo=1/0/N:20,11,12,19,18,5,6,17,16,15,14,8,10,9,13,7,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,5.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,18.1/rA:43OOO1NCCC3CC3C3CCC3C3C3C3CC3CC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s4;s1s7;s1;;s5;s6;s2s9;s10s13;s9;s10s15;s10;s17;s2;s18;s5;s5;s6;s6;s8;s8;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s17;s18;s19;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.841773 0.000000 2.661252 4.589409 0.000000 3.668235 6.313701 2.327108 0.000000 4.316188 7.130838 3.700715 1.480774 0.000000 4.853457 7.251357 2.771556 1.485194 2.534957 0.000000 2.401314 4.948560 1.267301 1.388821 2.541508 2.462840 0.000000 1.449541 4.289540 2.462426 2.489587 2.911353 3.863411 1.546673 0.000000 1.407553 2.506513 4.041320 4.903804 5.297661 6.182935 3.727504 2.450933 0.000000 4.257516 3.711361 6.871746 7.644929 7.785473 8.989647 6.551140 5.156046 2.853206 0.000000 4.909488 7.616041 4.557397 2.529060 1.545669 3.343021 3.454094 3.655190 5.808777 8.152766 0.000000 5.622441 7.930384 3.429009 2.518283 3.369343 1.543138 3.307078 4.645019 6.893880 9.646158 4.510651 0.000000 2.405692 1.400188 4.777099 6.072530 6.629083 7.225607 4.783413 3.734827 1.431352 2.472614 7.107782 7.909780 0.000000 3.700277 2.388863 6.167614 7.329037 7.732792 8.550760 6.092226 4.897467 2.447871 1.417084 8.150230 9.215859 1.410748 0.000000 2.497034 3.769683 5.025489 5.340353 5.351704 6.755184 4.410693 2.898533 1.412863 2.458239 5.797143 7.434458 2.457410 2.810322 0.000000 3.771967 4.231434 6.368229 6.750237 6.691462 8.169199 5.816596 4.312245 2.453851 1.413386 7.059173 8.822140 2.835377 2.430794 1.414284 0.000000 5.785983 4.942887 8.396852 9.144600 9.209142 10.506376 8.075129 6.659356 4.382781 1.529976 9.520410 11.149796 3.869093 2.559279 3.865946 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4.062583 6.158925 9.008727 3.987642 2.177169 7.034593 8.411669 6.932130 8.334946 10.536540 11.295502 6.026542 12.276753 4.210916 3.659650 0.000000 5.635300 8.101758 3.754279 2.107687 2.608099 1.106198 3.307045 4.557802 6.928579 9.689664 3.002253 2.194265 8.026769 9.323433 7.395263 8.799512 11.188622 12.089819 7.444553 13.164380 3.664268 2.508210 1.790673 0.000000 2.116934 4.767400 3.092160 2.877035 3.037055 4.247958 2.186302 1.112470 2.707682 5.120686 4.054116 4.715970 4.037087 5.047821 2.798586 4.146191 6.570194 7.385682 4.585552 8.584313 2.319126 3.795058 4.638923 4.969991 0.000000 2.108991 4.822873 3.262307 2.721026 2.696600 4.157422 2.208010 1.109443 2.807800 5.247692 3.004844 5.151060 4.143194 5.167663 2.924711 4.277047 6.689108 7.751516 4.929164 8.862874 2.281773 3.759324 4.428375 4.612077 1.801905 0.000000 5.567822 8.173878 4.774637 2.794337 2.197148 3.113943 3.861097 4.398951 6.596590 9.049379 1.104384 4.377930 7.820129 8.936441 6.735584 8.024557 10.442659 11.580120 7.955263 12.668168 3.108903 2.549046 3.665828 2.467242 4.904643 3.852613 0.000000 4.329493 6.894527 4.402159 2.830028 2.201446 3.830348 3.338248 3.271855 5.143432 7.408327 1.104498 5.137144 6.380582 7.383503 5.166118 6.386080 8.757318 9.956233 6.937627 11.030503 2.556355 3.108815 4.238995 3.657511 3.875829 2.421875 1.784333 0.000000 5.683324 8.410100 5.573688 3.475691 2.192230 4.274684 4.409050 4.391937 6.415764 8.526600 1.105478 5.275066 7.765964 8.693385 6.174320 7.332389 9.810658 11.026785 8.387900 12.191251 2.527434 2.511821 5.018110 3.839055 4.611605 3.640209 1.788237 1.791257 0.000000 6.004618 8.481088 4.158100 2.798004 3.172450 2.205464 3.759386 4.860226 7.167649 9.808238 4.417954 1.105856 8.294166 9.527287 7.511294 8.867736 11.276208 11.985316 7.630334 13.148821 3.729478 2.543682 3.108033 2.573435 4.724285 5.284594 4.401749 5.197130 4.985520 0.000000 5.211268 7.312695 2.989220 2.795709 3.847672 2.182926 3.123669 4.419430 6.448557 9.163340 5.128188 1.103018 7.356777 8.659035 7.084176 8.437135 10.658036 11.216857 6.267226 12.289537 4.293680 3.701006 2.500977 3.104230 4.414506 5.135186 5.145333 5.607775 5.936376 1.794057 0.000000 6.576406 8.749492 4.193861 3.467666 4.299657 2.187197 4.255504 5.671135 7.888037 10.671130 5.266683 1.105437 8.840660 10.176838 8.492953 9.885666 12.183036 12.836151 7.733071 13.904882 5.062284 3.887003 2.529669 2.525228 5.802851 6.154633 4.935482 5.929180 6.019262 1.788323 1.789148 0.000000 4.551784 2.553968 6.854014 8.217897 8.718111 9.366631 6.929252 5.845661 3.427544 2.188601 9.128409 10.017062 2.147564 1.095213 3.905170 3.432714 2.777821 2.857601 3.846178 3.331706 8.123762 9.681325 9.136789 10.168649 6.040275 6.159604 9.867250 8.337168 9.712367 10.394000 9.406644 10.936289 0.000000 2.774460 4.678163 4.974904 4.810906 4.571536 6.278900 4.124022 2.589122 2.181865 3.441175 5.016794 6.947720 3.454975 3.904907 1.094770 2.169387 4.731984 5.821679 5.187306 7.059615 3.676860 5.433042 6.612311 6.827700 2.309730 2.411021 6.025138 4.490541 5.277036 6.897847 6.715295 8.029903 4.999859 0.000000 4.663762 5.327548 7.184877 7.287441 7.019392 8.746977 6.501899 4.962206 3.441105 2.177779 7.331461 9.373657 3.931634 3.429242 2.173195 1.096300 2.773731 4.000233 6.265948 5.253804 6.081139 7.844178 9.020418 9.306166 4.664616 4.792184 8.355752 6.709620 7.443892 9.303956 9.051346 10.459830 4.348783 2.484923 0.000000 6.216810 5.201237 8.844581 9.602964 9.667158 10.955293 8.537197 7.141065 4.856427 2.174232 9.822196 11.717987 4.254536 2.949861 4.428295 3.201868 1.108400 2.148445 6.569065 2.653445 8.904366 10.631712 10.927814 11.586257 7.195461 7.060689 10.703516 8.973500 10.113162 11.893627 11.274692 12.732339 2.986971 5.291503 3.406076 0.000000 6.253385 5.825675 8.870976 9.372502 9.271119 10.786763 8.412464 6.926882 4.856971 2.155676 9.570036 11.398222 4.625954 3.450178 4.034500 2.623150 1.109158 2.154423 6.993609 3.219886 8.371355 10.129921 10.924333 11.421453 6.714549 6.873351 10.550880 8.858881 9.740198 11.419677 10.954902 12.462938 3.832150 4.704217 2.372151 1.777084 0.000000 6.504182 5.365129 8.856860 9.850567 10.063236 11.122063 8.705529 7.421921 5.194076 2.859865 10.671342 11.496236 4.519705 3.333432 4.889602 3.817792 2.227308 1.100803 6.277391 2.126305 9.203103 10.864916 11.148342 11.944928 7.129613 7.747574 11.594615 10.044023 11.026101 11.611745 10.830884 12.506711 3.242065 5.755939 4.083251 3.113243 2.606159 0.000000 2.212324 2.151368 2.646677 4.727283 5.836036 5.411313 3.360171 3.335404 2.950984 5.280199 6.526491 5.977533 2.850135 4.199250 4.329420 5.313102 6.697388 7.077363 1.100997 7.830893 5.713875 6.671232 4.934579 6.350481 3.904589 4.154927 6.927953 6.019500 7.459541 6.644542 5.316115 6.716291 4.606122 4.859637 6.345799 7.089472 7.415094 6.977761 0.000000 3.242582 2.133476 4.082579 6.060150 7.062429 6.793979 4.702814 4.406482 3.337130 4.893773 7.927788 7.071829 2.780708 3.760024 4.550019 5.199313 6.133206 6.146296 1.107480 6.842994 6.735886 7.819039 6.430668 7.807647 4.588114 5.311975 8.449877 7.465207 8.770068 7.625300 6.234244 7.835678 3.950867 5.264091 6.226962 6.681401 6.893556 5.867102 1.808944 0.000000 3.821098 2.052802 4.318922 6.504862 7.644301 7.062972 5.156894 5.095681 4.111703 5.687013 8.269071 7.566881 3.344453 4.351301 5.488090 6.143798 6.876213 6.959767 1.100895 7.428582 7.518617 8.478971 6.450805 7.999153 5.617479 5.844329 8.624225 7.689658 9.209505 8.303686 6.829311 8.195463 4.309561 6.239261 7.232661 7.165547 7.772898 6.921243 1.816538 1.805900 0.000000 7.876847 6.099899 10.344029 11.467773 11.722184 12.728246 10.269862 9.000232 6.568116 3.988646 11.998894 13.386076 5.568341 4.191281 6.441019 5.288797 2.818344 2.145330 7.379109 1.097581 10.984181 12.675201 12.585722 13.465144 9.041663 9.111218 12.836711 11.157228 12.382851 13.645322 12.801711 14.357108 3.566961 7.413012 5.587640 2.459484 3.516779 3.114073 8.172625 7.358440 7.722888 0.000000 8.254058 6.406529 10.564308 11.817335 12.151489 13.028536 10.579866 9.376186 6.981066 4.560352 12.648776 13.486433 5.951007 4.654552 6.913321 5.824539 3.548994 2.145502 7.434394 1.095789 11.371059 13.024411 12.905489 13.863555 9.262180 9.677790 13.507260 11.911177 13.066773 13.722106 12.785880 14.446554 3.989044 7.885197 6.145163 3.746673 4.144594 2.473596 8.325129 7.149962 7.770312 1.868202 0.000000 C16H23NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.17609999999985 AuxInfo=1/0/N:20,11,12,19,18,5,6,17,16,15,14,8,10,9,13,7,4,3,2,1/E:(2,3)(6,7)/CRV:1.3,5.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,18.1/rA:43OOO1NCCC3CC3C3CCC3C3C3C3CC3CC3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s3s4;s1s7;s1;;s5;s6;s2s9;s10s13;s9;s10s15;s10;s17;s2;s18;s5;s5;s6;s6;s8;s8;s11;s11;s11;s12;s12;s12;s14;s15;s16;s17;s17;s18;s19;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7608409 0.1244468 0.1116888 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= 13861 NPrTT= 69867 LenC2= 11430 LenP2D= 35380. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 4.77D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 233 233 233 233 233 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -902.289107638530 -902.227567299434 0.061540339096 -902.515160011816 -0.287592712382 -902.498360006597 0.016800005219 -902.656050417073 -0.157690410476 -902.692395191747 -0.036344774674 -902.693936191796 -0.001541000049 -902.694586952432 -0.000650760636 -902.694625124287 -0.000038171856 -902.694629163355 -0.000004039068 -902.694549864807 0.000079298547 -902.694550052860 -0.000000188052 -902.694550113412 -0.000000060553 -902.694550226213 -0.000000112801 -902.694550255092 -0.000000028879 -902.694550256349 -0.000000001257 -902.694550256437 -0.000000000087 -902.694550256473 -0.000000000036 -902.694550256 18 8.981833762924e+02 -5.119980115799e+03 1.811249320746e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469255807. IVT= 203548 IEndB= 203548 NGot= 939524096 MDV= 477802778 LenX= 477802778 LenY= 477741821 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523416 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469064944. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.28D-14 1.00D-09 XBig12= 3.83D+02 8.00D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.28D-14 1.00D-09 XBig12= 1.52D+02 2.21D+00. 129 vectors produced by pass 2 Test12= 1.28D-14 1.00D-09 XBig12= 4.70D-01 4.71D-02. 129 vectors produced by pass 3 Test12= 1.28D-14 1.00D-09 XBig12= 1.62D-04 7.54D-04. 70 vectors produced by pass 4 Test12= 1.28D-14 1.00D-09 XBig12= 1.57D-08 8.06D-06. 4 vectors produced by pass 5 Test12= 1.28D-14 1.00D-09 XBig12= 1.25D-12 1.25D-07. 2 vectors produced by pass 6 Test12= 1.28D-14 1.00D-09 XBig12= 6.48D-16 2.13D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 592 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 199.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 278.634 4.243 196.434 -5.370 -7.140 123.769 409.169 19.824 385.667 -15.443 -41.516 204.532 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3347.800S Thu Jun 1 21:42:27 2017 -18.79328 -18.76510 -18.73426 -14.03845 -10.00432 -9.97207 -9.95961 -9.95693 -9.95153 -9.93798 -9.91365 -9.90828 -9.90479 -9.90411 -9.90167 -9.89842 -9.89672 -9.89337 -9.88976 -9.88672 -0.97947 -0.94659 -0.93493 -0.86174 -0.77160 -0.72129 -0.71321 -0.69986 -0.67688 -0.67267 -0.65300 -0.60590 -0.60374 -0.59596 -0.58005 -0.54504 -0.51861 -0.49457 -0.49064 -0.48130 -0.46627 -0.45175 -0.43571 -0.43235 -0.42621 -0.41059 -0.40640 -0.39384 -0.38966 -0.38621 -0.38169 -0.37774 -0.37449 -0.36577 -0.36098 -0.35324 -0.34749 -0.33617 -0.33294 -0.33033 -0.32885 -0.32217 -0.31819 -0.30824 -0.30485 -0.29643 -0.28718 -0.27600 -0.26272 -0.23214 -0.22284 -0.21106 -0.20509 -0.19775 -0.17374 -0.03187 -0.02602 -0.02253 -0.00970 0.03570 0.05659 0.06982 0.07617 0.08202 0.08950 0.09632 0.09963 0.10551 0.10643 0.11697 0.11915 0.12440 0.13237 0.13630 0.14064 0.14339 0.15103 0.15327 0.15818 0.16056 0.16495 0.16801 0.17067 0.17154 0.18057 0.18388 0.18913 0.19667 0.19847 0.20577 0.20842 0.21230 0.22288 0.22791 0.23335 0.23510 0.24628 0.24662 0.24933 0.26078 0.26174 0.26901 0.28181 0.28331 0.28725 0.29242 0.30110 0.30297 0.31004 0.31907 0.32407 0.32575 0.32812 0.33637 0.33904 0.34922 0.35359 0.35771 0.37138 0.37546 0.38277 0.39050 0.39108 0.39542 0.40374 0.40473 0.41059 0.42270 0.42999 0.43850 0.44326 0.44494 0.44917 0.46916 0.47300 0.48442 0.49984 0.50588 0.51245 0.52073 0.53776 0.55061 0.56928 0.58835 0.60349 0.61073 0.62017 0.64824 0.65957 0.67252 0.69510 0.70273 0.72434 0.73237 0.76229 0.76434 0.78410 0.82150 0.83578 0.84156 0.85250 0.86676 0.88103 0.88590 0.90086 0.90819 0.93071 0.93765 0.94470 0.95947 0.96746 0.97692 0.99108 1.00680 1.02063 1.03046 1.03454 1.04407 1.04893 1.06747 1.08036 1.08436 1.08826 1.09652 1.10630 1.13239 1.14641 1.15664 1.16867 1.18315 1.18931 1.19807 1.20668 1.21532 1.27442 1.29972 1.33122 1.35532 1.36997 1.38755 1.42789 1.44650 1.47612 1.69854 1.76371 1.82086 22.29178 22.43216 22.43984 22.49250 22.52130 22.54650 22.55603 22.58885 22.59617 22.60801 22.63475 22.64865 22.66997 22.69597 22.73158 22.79726 31.50007 41.56157 41.56961 41.57664 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O O 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 H H H H H H H H H H -0.261815 -0.292515 -0.259116 -0.121391 -0.386126 -0.341003 0.196758 -0.395261 0.237206 0.550033 -0.639875 -0.659605 0.184133 -0.499025 -0.310887 -0.511925 -0.627723 -0.023655 -0.536232 -0.587677 0.231309 0.228285 0.261627 0.204513 0.225486 0.232204 0.223235 0.224471 0.220915 0.203016 0.253155 0.219904 0.267579 0.235976 0.227970 0.220195 0.210561 0.229988 0.308711 0.202873 0.222092 0.217506 0.214130 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 O O O N C C C C C C C C C C C C C C C C -0.261815 -0.292515 -0.259116 -0.121391 0.073468 0.125137 0.196758 0.062430 0.237206 0.550033 0.028746 0.016470 0.184133 -0.231446 -0.074911 -0.283956 -0.196967 0.206334 0.197444 -0.156041 0.00000 -1.68137355e+00 -1.85822250e+00 7.11770739e-01 2.78633646e+02 4.24301994e+00 1.96433642e+02 -5.37022486e+00 -7.13965367e+00 1.23768548e+02 -7.1073 -3.6966 -0.0011 -0.0010 -0.0009 3.8047 15.9351 24.2487 32.5140 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.6130 23.9432 32.5105 44.1919 58.8065 67.8970 69.8851 82.7731 94.2773 113.3564 129.6255 135.5944 170.6472 173.9330 180.8172 189.0887 208.1381 226.1752 234.5481 299.4284 314.8379 320.5379 339.7760 369.6163 383.1693 395.5152 436.7259 460.6613 467.4752 482.1170 517.9560 570.6473 596.1367 598.8388 616.8312 644.3670 708.7714 721.9420 748.6313 776.3760 777.5860 793.4221 816.2730 871.4926 893.7995 898.9768 917.9967 921.4126 933.7164 941.4937 945.1984 995.1010 999.5749 1009.3087 1012.4845 1033.2978 1071.5444 1080.6730 1097.0502 1104.5383 1112.3298 1118.4865 1140.8203 1155.7325 1161.0400 1203.5257 1209.4833 1212.3950 1217.2792 1249.3759 1261.4979 1264.3231 1285.4147 1299.1760 1303.7215 1335.0921 1344.4659 1358.9405 1382.4981 1384.7624 1388.6776 1404.5915 1417.0346 1424.2344 1444.0680 1453.9633 1457.2317 1457.5934 1462.6542 1467.5445 1469.1931 1477.7506 1482.7244 1489.7741 1491.9755 1498.2182 1578.7367 1604.3824 1612.6711 1654.4522 2931.0185 2965.6078 2974.1504 2983.9402 2986.7821 2993.1714 2998.7803 3007.4335 3017.2117 3052.3312 3068.0602 3082.2311 3085.1380 3085.6664 3088.1002 3092.8521 3095.8680 3102.6696 3125.7242 3131.3081 3150.3552 3154.3144 3194.9503 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