Gaussian 09 GINC-KIMIK2065 CBGUSER 000192936 EM64L-G09RevD.01 18-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 130.0804 0 1 AuxInfo=1/0/N:9,8,7,6,5,10,4,3,1,2/CRV:6.3,10.1/rA:23OO1NCCCCCCC3HHHHHHHHHHHHH/rB:;;s3;;s4s5;s4;s5s7;s5;s1s2s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27506.inp" -scrdir="/scratch/" chk=000192936.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000192936 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 0 2 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 (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 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 9 9 9 10 23 10 4 21 22 6 7 10 6 8 9 11 12 13 8 14 15 16 17 18 19 20 1.3714 0.996 1.2097 1.4825 1.0149 1.0179 1.5438 1.5571 1.5429 1.5429 1.5479 1.5256 1.1175 1.1044 1.106 1.5359 1.1059 1.1031 1.1039 1.1025 1.0958 1.0961 1.0966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 4 4 21 3 3 3 6 6 7 6 6 6 8 8 9 4 4 4 5 5 12 4 4 4 8 8 14 5 5 5 7 7 16 5 5 5 18 18 19 1 1 2 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 23 21 22 22 6 7 10 7 10 10 8 9 11 9 11 11 5 12 13 12 13 13 8 14 15 14 15 15 7 16 17 16 17 17 18 19 20 19 20 20 2 4 4 112.2384 111.7655 111.8375 108.3175 111.4201 115.3081 103.393 106.0274 112.7834 108.0436 105.5711 112.4614 108.497 112.6987 108.749 108.7175 105.674 110.7981 111.791 111.2082 111.9322 105.5512 107.2292 111.5282 110.739 111.4677 110.6791 105.2547 107.2728 110.9726 110.7873 110.4747 111.407 105.9786 112.1904 111.2692 111.1919 107.3521 107.2856 107.3028 119.5231 112.728 127.7463 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 21 21 21 22 22 22 3 3 3 7 7 7 10 10 10 3 3 3 6 6 6 10 10 10 3 3 6 6 7 7 8 8 8 9 9 9 11 11 11 6 6 6 9 9 9 11 11 11 6 6 6 8 8 8 11 11 11 4 4 4 14 14 14 15 15 15 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 10 10 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 138 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 23 23 23 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= 3741 NPrTT= 18777 LenC2= 3634 LenP2D= 13101. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.92D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 56 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 1 2 0.00038538 0.00000014 0.00000013 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.64739 1.88061 2.36667 2.78440 1.93341 1.93742 2.97615 3.00997 2.88344 2.94119 2.93068 2.90886 2.09668 2.08956 2.08250 2.91823 2.09123 2.08629 2.09854 2.08814 2.09235 2.09038 2.08980 1.89834 1.99006 1.99059 1.99277 1.92642 1.99611 1.85670 1.80743 1.99323 1.88758 1.79814 1.98419 1.89229 2.00353 1.87647 1.90262 1.87746 1.86483 1.95513 1.93038 1.95732 1.87700 1.81056 1.92814 1.92845 1.90015 2.00166 1.89373 1.79451 1.91620 1.97499 1.93348 1.96927 1.87549 1.93267 1.94400 1.94401 1.88227 1.87865 1.87946 2.12027 1.96497 2.19670 -0.00287 3.08808 -1.17505 0.85444 2.93687 2.77590 -1.47780 0.60463 2.12551 0.05230 -1.99899 -0.01850 -2.09171 2.14019 -2.06698 2.14299 0.09171 -1.63028 2.61906 0.52332 0.46691 -1.56694 2.62051 2.58793 0.55408 -1.54166 2.86205 -0.33283 0.73264 -2.46225 -1.26923 1.81907 -0.43307 1.59757 -2.59042 -2.61221 -0.58158 1.51362 1.55210 -2.70045 -0.60525 0.72773 -1.33073 2.85726 2.89420 0.83574 -1.25945 -1.26893 2.95580 0.86061 1.03022 3.12477 -1.05977 -1.03413 1.06042 -3.12412 -3.13987 -1.04532 1.05333 -0.74642 1.29982 -2.87982 1.30699 -2.92995 -0.82641 -2.85125 -0.80501 1.29854 0.00008 0.00003 -0.00012 -0.00011 -0.00001 -0.00009 0.00011 -0.00011 0.00016 -0.00009 -0.00009 -0.00001 0.00014 -0.00003 -0.00006 -0.00021 0.00003 -0.00003 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00006 -0.00001 0.00006 0.00002 -0.00006 -0.00002 0.00012 0.00006 -0.00002 -0.00009 0.00002 -0.00005 0.00006 0.00000 0.00000 -0.00002 -0.00012 0.00004 0.00008 0.00008 -0.00001 -0.00006 -0.00006 0.00005 -0.00003 0.00002 0.00002 0.00000 0.00006 -0.00001 -0.00004 0.00001 -0.00006 0.00004 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00000 -0.00005 -0.00014 0.00019 0.00001 -0.00001 0.00005 0.00007 0.00003 -0.00004 -0.00002 -0.00006 -0.00003 -0.00009 -0.00008 -0.00001 -0.00007 -0.00006 0.00007 0.00001 0.00002 0.00008 0.00006 0.00005 0.00003 0.00001 0.00000 0.00000 -0.00002 -0.00003 0.00000 -0.00003 0.00000 -0.00003 0.00000 -0.00003 0.00000 0.00003 0.00000 0.00002 0.00004 0.00001 0.00004 0.00006 0.00004 0.00008 0.00005 0.00003 0.00003 0.00000 -0.00002 0.00001 -0.00003 -0.00005 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00003 0.00002 0.00003 -0.00005 -0.00002 -0.00001 -0.00001 0.00002 0.00003 0.00002 0.00005 0.00006 -0.00013 0.00003 0.00007 0.00031 0.00013 0.00010 -0.00003 -0.00022 -0.00018 -0.00022 -0.00019 -0.00003 0.00008 0.00017 -0.00006 -0.00033 0.00017 -0.00009 0.00025 -0.00003 -0.00004 -0.00008 -0.00002 0.00002 -0.00059 -0.00032 -0.00008 0.00007 -0.00024 0.00014 0.00013 -0.00010 -0.00001 -0.00010 -0.00025 0.00012 0.00026 0.00016 -0.00015 -0.00013 -0.00015 0.00011 0.00010 0.00028 -0.00021 -0.00024 0.00008 0.00015 -0.00004 0.00016 -0.00011 0.00015 0.00018 0.00016 -0.00015 -0.00008 -0.00024 -0.00014 0.00004 -0.00014 0.00011 0.00006 0.00009 0.00020 -0.00025 0.00004 0.00014 -0.00011 -0.00080 -0.00075 -0.00082 0.00026 0.00031 0.00025 -0.00021 -0.00018 0.00012 -0.00003 0.00000 0.00030 -0.00005 -0.00001 0.00028 0.00008 0.00022 0.00021 0.00011 0.00026 0.00024 0.00006 0.00021 0.00019 0.00048 0.00022 0.00036 0.00009 0.00026 0.00000 -0.00005 -0.00026 -0.00028 -0.00015 -0.00036 -0.00038 0.00012 -0.00009 -0.00010 0.00026 0.00028 0.00035 0.00003 0.00004 0.00011 0.00011 0.00013 0.00020 0.00011 0.00018 0.00022 0.00025 0.00032 0.00036 -0.00002 0.00005 0.00010 -0.00022 0.00001 -0.00046 -0.00027 -0.00005 -0.00052 -0.00033 -0.00011 -0.00058 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 0.00000 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 0.00000 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00013 0.00003 0.00007 0.00031 0.00013 0.00010 -0.00003 -0.00022 -0.00018 -0.00022 -0.00019 -0.00003 0.00008 0.00017 -0.00006 -0.00033 0.00017 -0.00009 0.00025 -0.00003 -0.00004 -0.00008 -0.00002 0.00002 -0.00059 -0.00032 -0.00008 0.00007 -0.00024 0.00014 0.00013 -0.00010 -0.00001 -0.00010 -0.00025 0.00012 0.00026 0.00016 -0.00015 -0.00013 -0.00015 0.00011 0.00010 0.00028 -0.00021 -0.00024 0.00008 0.00015 -0.00004 0.00016 -0.00011 0.00015 0.00018 0.00016 -0.00015 -0.00008 -0.00024 -0.00014 0.00004 -0.00014 0.00011 0.00006 0.00009 0.00020 -0.00025 0.00004 0.00014 -0.00011 -0.00080 -0.00075 -0.00082 0.00026 0.00031 0.00025 -0.00021 -0.00018 0.00012 -0.00003 0.00000 0.00030 -0.00005 -0.00001 0.00028 0.00008 0.00022 0.00021 0.00011 0.00026 0.00024 0.00006 0.00021 0.00019 0.00048 0.00022 0.00036 0.00009 0.00026 0.00000 -0.00005 -0.00026 -0.00028 -0.00015 -0.00036 -0.00038 0.00012 -0.00009 -0.00010 0.00026 0.00028 0.00035 0.00003 0.00004 0.00011 0.00011 0.00013 0.00020 0.00011 0.00018 0.00022 0.00025 0.00032 0.00036 -0.00002 0.00005 0.00010 -0.00022 0.00001 -0.00046 -0.00027 -0.00005 -0.00052 -0.00033 -0.00011 -0.00058 2.64726 1.88064 2.36673 2.78471 1.93354 1.93752 2.97612 3.00975 2.88326 2.94097 2.93049 2.90882 2.09676 2.08973 2.08243 2.91790 2.09140 2.08620 2.09880 2.08811 2.09231 2.09030 2.08977 1.89836 1.98948 1.99027 1.99269 1.92649 1.99586 1.85684 1.80756 1.99313 1.88757 1.79804 1.98394 1.89241 2.00379 1.87663 1.90247 1.87733 1.86467 1.95524 1.93048 1.95760 1.87678 1.81032 1.92821 1.92860 1.90010 2.00182 1.89362 1.79466 1.91639 1.97515 1.93333 1.96919 1.87525 1.93253 1.94405 1.94387 1.88238 1.87871 1.87954 2.12047 1.96471 2.19674 -0.00273 3.08797 -1.17585 0.85369 2.93605 2.77616 -1.47748 0.60488 2.12529 0.05212 -1.99887 -0.01853 -2.09171 2.14049 -2.06703 2.14298 0.09199 -1.63020 2.61928 0.52353 0.46702 -1.56668 2.62075 2.58799 0.55429 -1.54147 2.86253 -0.33262 0.73299 -2.46216 -1.26897 1.81907 -0.43312 1.59731 -2.59070 -2.61236 -0.58193 1.51324 1.55222 -2.70053 -0.60536 0.72799 -1.33045 2.85762 2.89423 0.83578 -1.25934 -1.26881 2.95593 0.86081 1.03032 3.12494 -1.05955 -1.03389 1.06073 -3.12376 -3.13988 -1.04526 1.05343 -0.74663 1.29983 -2.88028 1.30672 -2.93000 -0.82693 -2.85158 -0.80511 1.29796 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000208 0.000057 0.002122 0.000385 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.505196e-06 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 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 9 9 9 10 23 10 4 21 22 6 7 10 6 8 9 11 12 13 8 14 15 16 17 18 19 20 1.4009 0.9952 1.2524 1.4734 1.0231 1.0252 1.5749 1.5928 1.5259 1.5564 1.5508 1.5393 1.1095 1.1057 1.102 1.5443 1.1066 1.104 1.1105 1.105 1.1072 1.1062 1.1059 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-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 10 4 4 21 3 3 3 6 6 7 6 6 6 8 8 9 4 4 4 5 5 12 4 4 4 8 8 14 5 5 5 7 7 16 5 5 5 18 18 19 1 1 2 1 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 23 21 22 22 6 7 10 7 10 10 8 9 11 9 11 11 5 12 13 12 13 13 8 14 15 14 15 15 7 16 17 16 17 17 18 19 20 19 20 20 2 4 4 108.7667 114.0222 114.0525 114.1776 110.3756 114.3685 106.3812 103.5584 114.2037 108.1505 103.026 113.686 108.4203 114.7939 107.514 109.012 107.5705 106.8466 112.0209 110.6029 112.1464 107.5441 103.7374 110.474 110.4921 108.8705 114.6867 108.5025 102.8179 109.7905 113.1583 110.7802 112.8306 107.4576 110.734 111.3832 111.3838 107.8462 107.6386 107.6849 121.4825 112.5843 125.8619 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002 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 23 23 21 21 21 22 22 22 3 3 3 7 7 7 10 10 10 3 3 3 6 6 6 10 10 10 3 3 6 6 7 7 8 8 8 9 9 9 11 11 11 6 6 6 9 9 9 11 11 11 6 6 6 8 8 8 11 11 11 4 4 4 14 14 14 15 15 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 10 10 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 8 8 8 8 8 8 8 8 2 4 6 7 10 6 7 10 5 12 13 5 12 13 5 12 13 8 14 15 8 14 15 8 14 15 1 2 1 2 1 2 4 12 13 4 12 13 4 12 13 7 16 17 7 16 17 7 16 17 18 19 20 18 19 20 18 19 20 5 16 17 5 16 17 5 16 -0.1644 176.9342 -67.3254 48.9557 168.2701 159.0473 -84.6716 34.6428 121.7826 2.9963 -114.5336 -1.0597 -119.846 122.6241 -118.4292 122.7845 5.2546 -93.408 150.0611 29.9839 26.7519 -89.779 150.1439 148.2773 31.7464 -88.3307 163.9833 -19.0699 41.9769 -141.0763 -72.7218 104.225 -24.813 91.5339 -148.4203 -149.6687 -33.3218 86.724 88.929 -154.7242 -34.6784 41.6957 -76.2452 163.7092 165.8254 47.8845 -72.1611 -72.7041 169.3549 49.3093 59.0271 179.0359 -60.7203 -59.2514 60.7574 -178.9988 -179.9011 -59.8923 60.3515 -42.7665 74.4743 -165.0015 74.8851 -167.874 -47.3499 -163.3644 -46.1236 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.0804 AuxInfo=1/0/N:9,8,7,6,5,10,4,3,1,2/CRV:6.3,10.1/rA:23OO1NCCCCCCC3HHHHHHHHHHHHH/rB:;;s3;;s4s5;s4;s5s7;s5;s1s2s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.231416 0.000000 3.267868 3.007405 0.000000 2.428259 2.475683 1.482516 0.000000 3.412335 4.311447 3.741718 2.459893 0.000000 2.689781 3.728400 2.500599 1.543832 1.542918 0.000000 3.558978 2.993202 2.568286 1.557110 2.483274 2.476982 0.000000 4.065665 4.130491 3.717374 2.490023 1.547889 2.461450 1.535873 0.000000 4.724356 5.821004 4.847756 3.791387 1.525575 2.550803 3.767750 2.558479 0.000000 1.371439 1.209686 2.374455 1.542900 3.304847 2.570758 2.508669 3.440610 4.770206 0.000000 3.051433 4.176984 4.333100 2.923393 1.117495 2.173341 3.023693 2.180991 2.161096 3.240554 0.000000 3.642760 4.578800 2.585134 2.194099 2.198478 1.104441 3.024337 2.985122 2.638829 3.461751 3.064620 0.000000 2.219903 3.864775 2.996473 2.207790 2.208748 1.105992 3.404058 3.402147 3.045158 2.657091 2.392211 1.760108 0.000000 3.652898 2.544185 3.180415 2.216195 3.226347 3.337939 1.105929 2.196647 4.602377 2.498495 3.452787 4.038662 4.099535 0.000000 4.479189 3.680254 2.620489 2.204068 3.274092 3.136093 1.103104 2.184565 4.314929 3.330129 3.999448 3.345489 4.146669 1.755530 0.000000 5.060688 5.072556 4.170784 3.212623 2.199488 3.057890 2.182576 1.103906 2.605374 4.391485 3.040626 3.216697 4.087075 2.941558 2.313077 0.000000 4.440877 4.373096 4.609730 3.290648 2.196095 3.353819 2.193296 1.102518 3.105307 3.874376 2.347768 4.013447 4.142805 2.344081 2.891491 1.761880 0.000000 5.348780 6.264012 4.787584 3.990323 2.188791 2.830218 3.906618 2.832099 1.095764 5.221199 3.094880 2.500572 3.497137 4.875869 4.179995 2.489490 3.570296 0.000000 5.426585 6.414978 5.750458 4.586036 2.177630 3.507563 4.273376 2.832736 1.096128 5.459685 2.504971 3.698721 3.996060 4.965427 4.827829 2.775079 3.021536 1.765966 0.000000 4.771933 6.231064 5.248452 4.270757 2.176999 2.817086 4.573115 3.514420 1.096570 5.100453 2.506814 2.850965 2.922225 5.397051 5.181975 3.674909 4.040387 1.765568 1.766056 0.000000 4.070044 3.993608 1.014908 2.084165 3.862500 2.639537 2.918566 3.849913 4.700402 3.289701 4.653381 2.293209 3.260308 3.739643 2.706082 4.047761 4.861929 4.419140 5.643579 5.110077 0.000000 3.794616 2.881528 1.017887 2.087246 4.455908 3.391024 2.731593 4.125631 5.640118 2.665853 5.004573 3.532947 3.928487 3.077885 2.566178 4.553571 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0.75236 0.77841 0.81345 0.84443 0.85017 0.89548 0.93388 0.96437 0.96941 0.99268 1.00007 1.00765 1.02693 1.08716 1.09915 1.10423 1.11716 1.15626 1.18200 1.20963 1.22980 1.30971 1.42829 1.43750 1.50718 1.65130 1.74109 22.40696 22.50898 22.60158 22.63140 22.67301 22.68980 22.70589 31.51295 41.46201 41.55647 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 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 -18.80278 -18.76022 -13.97859 -10.02771 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-0.33293 -0.00437 0.08463 0.07799 -0.11445 0.30086 0.57069 0.19939 -0.38770 0.16616 -0.27722 -0.07973 0.05037 -0.22231 -0.35714 -0.31882 -0.01267 0.36661 0.34379 0.15085 -0.21300 -0.07583 0.23701 0.04198 -0.44041 0.28832 0.47660 0.20209 0.28103 0.23211 0.39398 -0.01321 -0.01101 -0.00179 0.00397 -0.00380 -0.00211 -0.00076 -0.00002 -0.02252 0.01487 0.00033 -0.00009 0.00009 -0.00078 0.00158 -0.00020 0.00015 0.00095 0.00020 -0.00010 0.01048 -0.00610 -0.00895 -0.00469 0.01646 0.02390 -0.04341 -0.06636 -0.07040 -0.02036 -0.02297 0.02407 -0.00311 -0.04357 -0.01265 0.01337 0.01721 -0.00207 0.04100 -0.09533 -0.00313 0.03040 0.03476 0.02769 -0.01597 -0.01088 0.02392 -0.01321 -0.05324 -0.00032 1.26785 0.16864 0.56320 -0.08282 -0.13755 0.35648 0.00972 -0.07996 -0.39269 0.05341 -0.02045 0.29447 -0.03860 0.36789 -0.42826 0.04777 -0.22197 -0.30396 -0.30245 -0.09895 -0.14185 0.35887 -0.08490 -0.33505 0.12873 -0.30091 0.10720 -0.22863 0.05453 -0.10353 0.68146 0.08461 -0.03422 -0.00398 0.00250 -0.02706 -0.34684 -0.20323 0.06168 0.28644 -0.10477 0.15558 -0.04131 -0.06216 0.10669 -0.04163 0.11987 0.07764 -0.14781 0.21710 -0.79116 -1.50353 -0.42350 0.99303 -0.33445 0.50900 -0.20139 -0.32247 -0.11580 0.35042 0.05140 -0.40643 -0.41037 0.01147 -0.24741 -0.02424 0.15035 -0.16879 -0.36168 -0.65617 0.07649 0.02211 0.00912 0.10986 -0.39429 -0.38861 -0.00322 0.04252 0.03246 -0.07429 -0.02752 0.00896 -0.03051 -0.00438 0.00215 -0.00093 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13231 0.85944 0.95101 0.87186 1.18173 1.24803 1.03857 0.41020 0.47661 0.24689 1.13244 0.85922 0.97280 0.82883 1.09453 1.05046 1.26914 0.27736 0.29881 0.43592 1.15935 0.83099 0.83810 0.80500 1.03761 1.04002 0.99298 0.29414 0.31345 0.28859 1.17441 0.81392 0.73725 0.50688 0.86320 0.85396 0.83494 0.01964 -0.04752 0.00529 1.17433 0.81417 0.72587 0.53879 0.86541 0.85451 0.89479 0.02479 0.03685 0.11081 1.17427 0.81412 0.72308 0.66285 0.86670 0.88756 0.91856 0.10838 0.14863 0.22924 1.17428 0.81414 0.72256 0.64300 0.87657 0.89196 0.90155 0.12550 0.17242 0.22190 1.17429 0.81423 0.72451 0.61854 0.88011 0.90658 0.87975 0.14134 0.20140 0.13854 1.17423 0.81429 0.72725 0.69333 0.88294 0.91533 0.92314 0.15711 0.22861 0.24993 1.17464 0.81378 0.81537 0.20722 0.86728 0.77058 0.80991 0.13476 0.15166 0.10365 0.51463 0.24188 0.51432 0.28840 0.50889 0.21428 0.51300 0.23235 0.51472 0.26221 0.51677 0.26354 0.51759 0.25984 0.51509 0.27195 0.51523 0.26427 0.51509 0.26278 0.50772 0.22581 0.50598 0.22012 0.47108 0.15220 1.9450 0.1642 0.2203 1.9643 -65.7013 -64.2283 -52.2455 -0.7931 4.2703 2.4912 -4.9763 -3.5032 8.4796 -0.7931 4.2703 2.4912 -2.0521 -10.2218 -7.9821 9.2161 3.6605 -18.0863 -21.4007 1.4916 -3.1345 0.2688 -1235.0775 -351.5862 -362.9987 -52.9039 74.9702 -12.2261 19.6430 48.6634 34.5520 -284.9212 -219.4976 -121.3441 6.9762 12.9705 -4.5717 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 130.0804 AuxInfo=1/0/N:9,8,7,6,5,10,4,3,1,2/CRV:6.3,10.1/rA:23OO1NCCCCCCC3HHHHHHHHHHHHH/rB:;;s3;;s4s5;s4;s5s7;s5;s1s2s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.315955 0.000000 3.651597 2.733590 0.000000 2.435719 2.477032 1.473441 0.000000 3.625970 4.834318 3.579196 2.526403 0.000000 2.883686 3.715172 2.503452 1.574912 1.556413 0.000000 3.058577 3.416137 2.577739 1.592806 2.419197 2.488686 0.000000 4.058750 4.769291 3.298935 2.467792 1.550849 2.432209 1.544262 0.000000 5.018035 6.220986 4.623834 3.862456 1.539300 2.591670 3.840144 2.603222 0.000000 1.400940 1.252385 2.401538 1.525851 3.638053 2.603653 2.525758 3.739143 5.049062 0.000000 3.298075 4.962010 4.296870 2.996555 1.109516 2.178250 2.720407 2.161435 2.170992 3.716926 0.000000 3.831009 4.236284 2.430761 2.170808 2.203700 1.105746 3.208735 2.950467 2.682082 3.317685 3.069517 0.000000 2.517068 3.745032 3.221643 2.235231 2.220361 1.102010 3.274709 3.367691 3.094135 2.642012 2.403426 1.780936 0.000000 2.647864 3.504369 3.461891 2.234895 2.757366 2.987451 1.106632 2.171364 4.249441 2.578486 2.593483 3.922191 3.486875 0.000000 3.801042 3.562108 2.675861 2.233179 3.423392 3.416922 1.104015 2.242255 4.732840 3.018206 3.793860 3.952696 4.250779 1.794133 0.000000 4.853889 5.181597 3.153981 2.824555 2.191932 2.797393 2.198818 1.110501 2.775456 4.281794 3.081473 2.900995 3.865217 3.093999 2.529302 0.000000 4.717420 5.599125 4.337948 3.464636 2.230255 3.427369 2.220351 1.104997 3.006140 4.577043 2.475724 3.994127 4.253552 2.474241 2.723762 1.786195 0.000000 5.594359 6.435586 4.426411 4.018322 2.191384 2.849656 4.124665 2.868552 1.107223 5.366542 3.098673 2.517788 3.527818 4.770029 4.857312 2.593777 3.402276 0.000000 5.712417 7.029376 5.482905 4.661924 2.198803 3.552773 4.297750 2.889603 1.106181 5.836607 2.527061 3.743809 4.054361 4.588221 5.129678 3.105525 2.874410 1.788933 0.000000 5.148197 6.533869 5.159161 4.360093 2.198577 2.872220 4.602795 3.558739 1.105872 5.352890 2.529879 2.919990 2.993445 4.902167 5.576782 3.805948 3.994967 1.786320 1.786006 0.000000 4.494915 3.721154 1.023117 2.108359 3.595539 2.816820 2.772307 3.105160 4.416130 3.328501 4.484642 2.503300 3.731940 3.819933 2.738101 2.626470 4.107254 4.019416 5.205914 5.081520 0.000000 3.869074 2.325776 1.025236 2.110336 4.474472 3.404355 3.037133 4.049295 5.610846 2.480805 5.084424 3.420820 3.993828 3.797371 2.846404 3.945231 5.006804 5.439246 6.436286 6.148970 1.719621 0.000000 0.995178 2.378475 4.351199 3.293420 4.612960 3.840242 3.894403 5.004186 5.990224 1.962160 4.215880 4.733246 3.375341 3.383530 4.501017 5.801773 5.612526 6.578667 6.670698 6.063573 5.266681 4.382322 0.000000 2.3303374 0.8785077 0.8058353 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= 125 125 125 125 125 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 3741 NPrTT= 18777 LenC2= 3623 LenP2D= 13021. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.78D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 125 125 125 125 125 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -478.827380876724 -478.933172422263 -0.105791545539 -479.044645265663 -0.111472843400 -478.264309528014 0.780335737649 -479.031926548281 -0.767617020268 -479.125142564923 -0.093216016641 -479.125713105153 -0.000570540231 -479.125829152013 -0.000116046860 -479.125840036687 -0.000010884674 -479.125931055915 -0.000091019228 -479.125930898464 0.000000157451 -479.125931229345 -0.000000330881 -479.125931292244 -0.000000062899 -479.125931313385 -0.000000021142 -479.125931313739 -0.000000000354 -479.125931313760 -0.000000000021 -479.125931313761 -0.000000000001 -479.125931314 17 4.772517573539e+02 -2.271912018227e+03 7.392273585442e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103865. IVT= 67736 IEndB= 67736 NGot= 402653184 MDV= 370573448 LenX= 370573448 LenY= 370557131 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.65215912e-01 6.45883773e-02 8.66713378e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005657958 0.015340773 -0.026103271 -0.044697856 -0.042796175 0.028146930 -0.002033906 -0.000096570 -0.001677659 -0.008883802 0.002399323 0.000390718 -0.000956560 0.000260595 -0.004958421 -0.002344066 0.003177456 -0.006388647 -0.001601055 -0.010378092 0.006415334 0.006848247 -0.007631367 -0.000548766 0.003425281 -0.000223742 -0.006669955 0.036511008 0.029694679 -0.014147455 0.000656776 0.002659804 0.004578677 0.001992449 -0.001282870 0.006281419 0.000516211 -0.002019622 0.003561752 -0.001460509 0.001949825 -0.000293471 -0.000980416 0.003824781 0.001608602 0.002093524 0.002467626 0.000138870 0.001309288 -0.001705159 -0.000862366 0.000121664 0.002369579 0.007217091 0.004695479 -0.004682872 -0.001672703 0.000513322 0.004471241 -0.004948287 0.008996578 0.008992017 0.002503667 -0.010293779 -0.005126418 0.002766855 -0.000085836 -0.001664815 0.004661088 0.044697856 0.011474355 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -479.138965135309 -479.138965404224 -0.000000268915 -479.138935454918 0.000029949306 -479.138935615157 -0.000000160240 -479.138935624333 -0.000000009175 -479.138935723544 -0.000000099211 -479.138935745202 -0.000000021658 -479.138935745326 -0.000000000124 -479.138935745373 -0.000000000047 -479.138935745375 -0.000000000002 -479.138935745 10 4.768137865812e+02 -2.259270244154e+03 7.331421632517e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103865. IVT= 67736 IEndB= 67736 NGot= 402653184 MDV= 370573448 LenX= 370573448 LenY= 370557131 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -18.813264 -18.768817 -13.969849 -10.035321 -9.953969 -9.899457 -9.897779 -9.894139 -9.887590 -9.882209 -1.019570 -0.938469 -0.816145 -0.744575 -0.671586 -0.649259 -0.605226 -0.562722 -0.518088 -0.504547 -0.462347 -0.426031 -0.421686 -0.406492 -0.401866 -0.385658 -0.378903 -0.362225 -0.347541 -0.332692 -0.312962 -0.309199 -0.303999 -0.290406 -0.279809 -0.278348 -0.271536 -0.233659 -0.174912 -0.052387 0.033234 0.068930 0.079392 0.088443 0.108909 0.121191 0.130547 0.139200 0.147003 0.148194 0.154366 0.172563 0.173939 0.180182 0.185615 0.189058 0.200493 0.212664 0.218019 0.227474 0.243913 0.250228 0.274482 0.284322 0.295523 0.318039 0.331001 0.343135 0.350460 0.356208 0.374203 0.401863 0.405922 0.421236 0.437591 0.449076 0.464250 0.470241 0.498464 0.504289 0.535658 0.545631 0.554850 0.582800 0.608984 0.643228 0.677961 0.683921 0.697736 0.758098 0.783823 0.816879 0.834169 0.864226 0.873179 0.920790 0.940172 0.957336 0.998832 1.023653 1.034164 1.039482 1.058297 1.089964 1.105319 1.129191 1.146762 1.168383 1.228678 1.251252 1.270275 1.387882 1.478593 1.504750 1.621424 1.716401 22.393720 22.508910 22.613136 22.622911 22.661695 22.671400 22.691613 31.519156 41.458675 41.540600 29.116104 29.117017 22.048341 15.956303 15.959900 15.959263 15.956915 15.957514 15.956435 15.957042 2.505160 2.845502 1.675090 1.477893 1.516478 1.483722 1.501087 1.680398 1.579019 1.266850 1.224888 1.703515 1.216803 1.825747 1.482068 1.470763 1.168715 1.244516 1.844813 1.111119 1.575308 1.264797 1.432428 1.414169 1.490246 1.778974 1.559699 2.389110 1.693181 2.330589 1.536433 1.266219 1.082820 1.196313 1.273780 1.314715 1.248264 1.746721 1.124446 1.179189 1.602757 1.551105 1.384401 1.257276 1.136109 1.361559 1.280622 1.293112 1.278672 1.545637 1.418255 1.501372 1.757199 1.413548 1.712576 1.472345 1.636442 1.557358 1.584349 2.047929 1.796572 1.945229 1.671254 2.045852 2.612691 2.291632 2.713663 2.404236 2.837338 2.126733 1.895228 2.252368 1.977684 2.071842 2.452894 2.117985 2.306715 2.109368 2.017968 2.361475 2.753862 2.584477 2.636823 3.037426 2.907520 2.908239 3.038342 2.907004 3.131653 3.202366 2.848481 2.704435 2.760325 2.684274 2.597059 2.637545 2.693415 2.805628 2.648417 3.073232 2.767426 2.933658 3.328599 3.431693 4.742255 5.191072 57.409009 57.414562 57.413023 57.405418 57.397423 57.371608 57.376001 80.071562 105.853257 105.841259 4.768137865812D+02 PT5003.900S 2017-10-18T13:49:53.000+02:00 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 O O N C C C C C C C H H H H H H H H H H H H H -0.416634 -0.219508 -0.600237 0.238040 -0.040326 -0.533396 -0.543886 -0.479293 -0.766156 0.151149 0.243483 0.197273 0.276831 0.254652 0.223064 0.219688 0.222571 0.212966 0.220500 0.222125 0.266471 0.273898 0.376727 0.00000 -9.89946 -9.89778 -9.89414 -9.88759 -9.88221 -1.01957 -0.93847 -0.81614 -0.74457 -0.67159 -0.64926 -0.60523 -0.56272 -0.51809 -0.50455 -0.46235 -0.42603 -0.42169 -0.40649 -0.40187 -0.38566 -0.37890 -0.36222 -0.34754 -0.33269 -0.31296 -0.30920 -0.30400 -0.29041 -0.27981 -0.27835 -0.27154 -0.23366 -0.17491 -0.05239 0.03323 0.06893 0.07939 0.08844 0.10891 0.12119 0.13055 0.13920 0.14700 0.14819 0.15437 0.17256 0.17394 0.18018 0.18562 0.18906 0.20049 0.21266 0.21802 0.22747 0.24391 0.25023 0.27448 0.28432 0.29552 0.31804 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2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13236 0.85938 0.95344 0.88795 1.14485 1.24283 1.05888 0.36070 0.49008 0.28748 1.13254 0.85915 0.97595 0.85528 1.10262 1.04486 1.22849 0.24530 0.38226 0.41942 1.15927 0.83114 0.82658 0.79791 0.96171 1.17944 0.94766 0.16532 0.52713 0.24094 1.17443 0.81394 0.73714 0.49792 0.87121 0.84984 0.82058 -0.00629 -0.01814 -0.02853 1.17435 0.81418 0.72617 0.53499 0.85966 0.86374 0.88438 -0.01987 0.06775 0.08604 1.17432 0.81413 0.72442 0.67448 0.84745 0.89086 0.91619 0.10432 0.16402 0.21821 1.17435 0.81412 0.72600 0.65292 0.85955 0.85625 0.92617 0.09894 0.10522 0.28527 1.17432 0.81419 0.72560 0.62941 0.86361 0.90610 0.88179 0.11431 0.24300 0.11681 1.17425 0.81432 0.72450 0.70922 0.87976 0.90767 0.91839 0.16192 0.22193 0.24290 1.17470 0.81380 0.81312 0.24777 0.92402 0.71023 0.78251 0.12148 0.19396 0.11062 0.51692 0.25273 0.51055 0.25663 0.51393 0.25148 0.51271 0.26647 0.51309 0.25634 0.51316 0.30356 0.51452 0.25483 0.51032 0.28158 0.51092 0.27413 0.51093 0.26972 0.50239 0.23495 0.49354 0.20881 0.47298 0.14498 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 O O N C C C C C C C H H H H H H H H H H H H H -0.417939 -0.245869 -0.637087 0.287900 0.008600 -0.528401 -0.498795 -0.469149 -0.754867 0.107788 0.230348 0.232823 0.234591 0.220817 0.230574 0.183273 0.230647 0.208098 0.214947 0.219349 0.262659 0.297654 0.382041 0.00000 6.72419561e-01 -5.95168468e-01 -1.29781805e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7091 -1.5128 -0.3299 2.3062 -65.1973 -63.4966 -55.1749 3.6014 5.9247 -0.0465 -3.9077 -2.2070 6.1147 3.6014 5.9247 -0.0465 10.5458 -29.1334 -9.6116 1.7396 -16.8874 -26.6921 -14.0447 -4.0395 -10.6557 0.1447 -1422.7038 -327.1562 -361.9833 17.5209 108.3365 8.2992 -11.3663 50.9442 13.5389 -269.9067 -246.4456 -119.5198 11.7773 19.9877 9.3090 0 -479.1389357 6.838E-9 9.9E-5 -2.9052745,-1.6408787,4.5461533,2.6775616,4.4048479,-0.0345593 C01 [X(C7H13N1O2)] 0.6724196 -0.5951685 -0.1297818 @ 0.000032156 -0.000021668 -0.000036370 0.000064857 -0.000088306 -0.000132721 0.000096324 -0.000251331 0.000094683 0.000068838 0.000036208 0.000250876 -0.000234376 -0.000061452 0.000128088 0.000212261 0.000115724 0.000082839 0.000099470 -0.000091952 -0.000166085 -0.000180283 0.000215864 0.000107387 -0.000015239 0.000013647 0.000014962 -0.000239951 0.000063446 0.000156761 0.000100007 -0.000089950 -0.000131034 -0.000071830 0.000077304 -0.000153603 0.000065759 -0.000061893 0.000019683 0.000022731 -0.000043211 -0.000008600 -0.000032030 0.000085713 -0.000007688 -0.000012209 0.000013491 0.000018156 -0.000043012 -0.000043889 -0.000082342 0.000008275 -0.000021993 0.000013551 -0.000010930 -0.000007155 -0.000009740 0.000006792 0.000014851 0.000018454 0.000027783 0.000068165 -0.000055920 0.000043998 0.000093676 -0.000075799 -0.000009391 -0.000015286 -0.000045536 130.0804 AuxInfo=1/0/N:9,8,7,6,5,10,4,3,1,2/CRV:6.3,10.1/rA:23OO1NCCCCCCC3HHHHHHHHHHHHH/rB:;;s3;;s4s5;s4;s5s7;s5;s1s2s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000192936 EM64L-G09RevD.01 18-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C7H13NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 130.0804 0 1 AuxInfo=1/0/N:9,8,7,6,5,10,4,3,1,2/CRV:6.3,10.1/rA:23OO1NCCCCCCC3HHHHHHHHHHHHH/rB:;;s3;;s4s5;s4;s5s7;s5;s1s2s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29641.inp" -scrdir="/scratch/" chk=000192936-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 000192936 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 0 2 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 (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| 0.000298 0.000099 0.094239 0.035915 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.678748e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 570.1753705952 126 292 126 39 39 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 23 23 23 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 0 130.0804 AuxInfo=1/0/N:9,8,7,6,5,10,4,3,1,2/CRV:6.3,10.1/rA:23OO1NCCCCCCC3HHHHHHHHHHHHH/rB:;;s3;;s4s5;s4;s5s7;s5;s1s2s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.315955 0.000000 3.651597 2.733590 0.000000 2.435719 2.477032 1.473441 0.000000 3.625970 4.834318 3.579196 2.526403 0.000000 2.883686 3.715172 2.503453 1.574912 1.556413 0.000000 3.058576 3.416137 2.577740 1.592806 2.419197 2.488686 0.000000 4.058749 4.769290 3.298935 2.467792 1.550848 2.432209 1.544262 0.000000 5.018034 6.220985 4.623834 3.862456 1.539300 2.591670 3.840144 2.603221 0.000000 1.400939 1.252385 2.401539 1.525851 3.638053 2.603653 2.525757 3.739143 5.049062 0.000000 3.298074 4.962009 4.296870 2.996555 1.109516 2.178251 2.720407 2.161436 2.170993 3.716926 0.000000 3.831008 4.236284 2.430760 2.170807 2.203700 1.105746 3.208735 2.950466 2.682082 3.317685 3.069517 0.000000 2.517068 3.745031 3.221644 2.235231 2.220362 1.102009 3.274708 3.367690 3.094135 2.642012 2.403426 1.780937 0.000000 2.647864 3.504368 3.461891 2.234895 2.757365 2.987451 1.106632 2.171363 4.249441 2.578486 2.593483 3.922190 3.486874 0.000000 3.801042 3.562107 2.675862 2.233180 3.423392 3.416923 1.104016 2.242255 4.732840 3.018207 3.793861 3.952696 4.250779 1.794133 0.000000 4.853889 5.181597 3.153982 2.824555 2.191931 2.797393 2.198819 1.110501 2.775455 4.281794 3.081473 2.900994 3.865216 3.093999 2.529303 0.000000 4.717420 5.599125 4.337948 3.464636 2.230255 3.427369 2.220351 1.104997 3.006140 4.577043 2.475724 3.994127 4.253552 2.474241 2.723762 1.786195 0.000000 5.594358 6.435586 4.426411 4.018322 2.191384 2.849656 4.124665 2.868551 1.107222 5.366541 3.098674 2.517788 3.527818 4.770029 4.857312 2.593776 3.402276 0.000000 5.712416 7.029375 5.482905 4.661924 2.198802 3.552772 4.297750 2.889603 1.106181 5.836607 2.527061 3.743809 4.054360 4.588220 5.129678 3.105524 2.874409 1.788933 0.000000 5.148197 6.533868 5.159161 4.360092 2.198576 2.872220 4.602795 3.558738 1.105872 5.352890 2.529879 2.919990 2.993445 4.902167 5.576781 3.805947 3.994967 1.786320 1.786005 0.000000 4.494915 3.721153 1.023117 2.108359 3.595540 2.816821 2.772307 3.105160 4.416130 3.328501 4.484643 2.503300 3.731940 3.819933 2.738101 2.626470 4.107254 4.019416 5.205914 5.081519 0.000000 3.869073 2.325776 1.025236 2.110336 4.474472 3.404356 3.037133 4.049295 5.610846 2.480806 5.084424 3.420820 3.993828 3.797371 2.846404 3.945232 5.006804 5.439246 6.436286 6.148969 1.719620 0.000000 0.995179 2.378475 4.351200 3.293421 4.612961 3.840243 3.894403 5.004186 5.990225 1.962160 4.215880 4.733246 3.375341 3.383530 4.501018 5.801773 5.612526 6.578668 6.670698 6.063573 5.266681 4.382322 0.000000 C7H13NO2 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 0 130.0804 AuxInfo=1/0/N:9,8,7,6,5,10,4,3,1,2/CRV:6.3,10.1/rA:23OO1NCCCCCCC3HHHHHHHHHHHHH/rB:;;s3;;s4s5;s4;s5s7;s5;s1s2s4;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.3303373 0.8785077 0.8058354 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= 3741 NPrTT= 18777 LenC2= 3623 LenP2D= 13021. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.78D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 125 125 125 125 125 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -478.843372519752 -478.944452014290 -0.101079494538 -479.032833536126 -0.088381521836 -478.171930534508 0.860903001618 -479.040411844454 -0.868481309946 -479.137712877649 -0.097301033195 -479.138888770364 -0.001175892715 -479.139121886509 -0.000233116144 -479.139141458938 -0.000019572429 -479.138932295198 0.000209163740 -479.138931554188 0.000000741009 -479.138932656963 -0.000001102774 -479.138932690718 -0.000000033755 -479.138932722516 -0.000000031797 -479.138932723369 -0.000000000854 -479.138932723412 -0.000000000043 -479.138932723424 -0.000000000012 -479.138932723 17 4.768137738644e+02 -2.259270152360e+03 7.331420751765e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104077. IVT= 67948 IEndB= 67948 NGot= 402653184 MDV= 370573236 LenX= 370573236 LenY= 370556919 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= 8001 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652824 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33094260. 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 4.71D-15 1.39D-09 XBig12= 1.05D+02 3.37D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 4.71D-15 1.39D-09 XBig12= 5.54D+01 2.44D+00. 69 vectors produced by pass 2 Test12= 4.71D-15 1.39D-09 XBig12= 6.18D-02 3.27D-02. 69 vectors produced by pass 3 Test12= 4.71D-15 1.39D-09 XBig12= 1.68D-05 4.45D-04. 31 vectors produced by pass 4 Test12= 4.71D-15 1.39D-09 XBig12= 1.25D-09 3.76D-06. 3 vectors produced by pass 5 Test12= 4.71D-15 1.39D-09 XBig12= 5.66D-14 2.14D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 310 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 85.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 102.831 -1.771 82.203 1.190 -1.578 72.761 159.132 -10.850 142.750 6.517 -8.929 116.409 (Enter /mnt/data/applications/G09/g09/l716.exe) PT671.200S 2017-10-18T13:52:48.000+02:00 -18.81327 -18.76882 -13.96987 -10.03532 -9.95397 -9.89945 -9.89777 -9.89413 -9.88759 -9.88221 -1.01957 -0.93847 -0.81615 -0.74457 -0.67159 -0.64926 -0.60522 -0.56272 -0.51809 -0.50455 -0.46235 -0.42603 -0.42169 -0.40650 -0.40187 -0.38566 -0.37890 -0.36222 -0.34754 -0.33269 -0.31296 -0.30920 -0.30400 -0.29040 -0.27981 -0.27835 -0.27154 -0.23366 -0.17493 -0.05239 0.03323 0.06892 0.07938 0.08845 0.10890 0.12119 0.13055 0.13919 0.14700 0.14819 0.15436 0.17256 0.17394 0.18018 0.18561 0.18906 0.20049 0.21266 0.21801 0.22747 0.24390 0.25020 0.27447 0.28432 0.29552 0.31804 0.33102 0.34313 0.35045 0.35618 0.37419 0.40183 0.40590 0.42124 0.43760 0.44905 0.46423 0.47020 0.49847 0.50428 0.53565 0.54563 0.55483 0.58280 0.60899 0.64322 0.67796 0.68392 0.69774 0.75807 0.78380 0.81687 0.83414 0.86422 0.87317 0.92080 0.94017 0.95735 0.99883 1.02365 1.03416 1.03948 1.05830 1.08997 1.10532 1.12918 1.14677 1.16838 1.22867 1.25123 1.27027 1.38789 1.47860 1.50475 1.62141 1.71639 22.39372 22.50891 22.61314 22.62291 22.66170 22.67140 22.69161 31.51913 41.45867 41.54060 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 O O N C C C C C C C H H H H H H H H H H H H H -0.417917 -0.245842 -0.637006 0.287768 0.008830 -0.528507 -0.498799 -0.469193 -0.754944 0.107766 0.230292 0.232849 0.234619 0.220812 0.230562 0.183255 0.230661 0.208106 0.214952 0.219353 0.262667 0.297671 0.382047 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O N C C C C C C C -0.035870 -0.245842 -0.076668 0.287768 0.239121 -0.061040 -0.047424 -0.055278 -0.112533 0.107766 0.00000 6.81453018e-01 -1.39029153e-01 5.82576961e-01 1.02830754e+02 -1.77060078e+00 8.22032363e+01 1.18976810e+00 -1.57778003e+00 7.27607850e+01 -29.5398 -14.8142 0.0009 0.0009 0.0010 6.9058 13.3639 59.1436 155.1276 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -22.8933 59.0823 155.1185 203.2279 213.7748 232.1679 264.9071 301.0286 364.0371 371.7698 412.8064 449.7488 494.1349 542.2771 564.8157 591.0064 629.0808 695.2257 736.0297 804.5458 855.8993 862.3052 912.2481 931.6806 950.7974 992.8450 1011.9168 1038.7335 1054.1660 1068.5251 1109.2773 1134.9750 1183.8629 1217.4635 1237.1791 1253.1911 1267.8004 1289.2862 1299.3367 1311.1744 1342.1654 1347.3676 1386.5673 1456.4880 1461.9058 1471.6507 1475.0518 1478.2454 1603.9373 1658.2598 2964.9069 2968.0097 2978.3466 2998.1769 3011.8261 3051.1919 3062.2893 3066.1955 3074.6744 3088.5209 3459.3802 3520.4558 3599.9058 3.1397 8.8917 2.5318 1.7133 1.4323 1.8966 1.5940 2.3170 2.5784 4.5708 1.8632 2.5670 3.0343 2.7156 1.5939 1.3137 2.9902 3.1095 4.4096 2.3839 1.9019 2.1471 1.7357 1.8124 1.4969 1.8437 3.2133 1.5430 2.1004 1.4739 2.3727 1.9913 1.7948 1.5464 1.6969 1.6834 1.3751 1.3842 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