Gaussian 09 GINC-KIMIK2131 CBGUSER 000074771 EM64L-G09RevD.01 6-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 172.0972 0 1 AuxInfo=1/0/N:12,9,8,7,6,10,11,13,4,5,1,2,3/E:(6,7)(9,10)(11,12)/CRV:6.3,7.3,8.3,11.1,12.1,13.1/rA:25O1O1O1NNCCCCC3C3CC3HHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s1s4s6;s2s5s6;s9;s3s4s5;s6;s7;s7;s8;s8;s9;s9;s4;s5;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23675.inp" -scrdir="/scratch/" chk=000074771.chk nprocshared=8 mem=31GB #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 000074771 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 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 2 2 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 12 12 12 10 11 13 10 13 21 11 13 22 7 10 11 14 8 15 16 9 17 18 12 19 20 23 24 25 1.2304 1.2305 1.2321 1.3857 1.3894 1.0163 1.3856 1.3895 1.0163 1.5276 1.5159 1.5159 1.0992 1.5287 1.0976 1.0974 1.5279 1.0955 1.0963 1.5203 1.0962 1.0963 1.0946 1.0947 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 13 11 11 13 7 7 7 10 10 11 6 6 6 8 8 15 7 7 7 9 9 17 8 8 8 12 12 19 1 1 4 2 2 5 9 9 9 23 23 24 3 3 4 4 4 4 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 11 11 11 12 12 12 12 12 12 13 13 13 13 21 21 13 22 22 10 11 14 11 14 14 8 15 16 15 16 16 9 17 18 17 18 18 12 19 20 19 20 20 4 6 6 5 6 6 23 24 25 24 25 25 4 5 5 127.0471 116.4906 116.3241 127.0294 116.4989 116.3275 110.7675 110.7527 108.0067 115.9103 105.5203 105.3211 111.7859 109.7769 110.1856 109.1079 109.5906 106.2343 111.4091 110.924 110.2059 108.6028 108.7845 106.7737 111.4993 109.8542 109.8924 109.2276 109.0241 107.2413 122.4347 122.7885 114.6801 122.4377 122.7836 114.6851 111.0259 111.0078 110.2496 108.3119 108.0695 108.0688 122.41 122.3955 115.1601 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 21 21 10 10 21 21 13 13 22 22 11 11 22 22 10 10 10 11 11 11 14 14 14 7 7 11 11 14 14 7 7 10 10 14 14 6 6 6 15 15 15 16 16 16 7 7 7 17 17 17 18 18 18 8 8 8 19 19 19 20 20 20 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 144 150 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 25 25 25 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= 5253 NPrTT= 26874 LenC2= 4894 LenP2D= 16910. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 2.21D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00104 0.00318 0.00387 0.00399 0.00494 0.01262 0.01570 0.01850 0.01858 0.02674 0.03267 0.03510 0.03582 0.03637 0.03896 0.04394 0.04792 0.04890 0.04966 0.05568 0.05605 0.05819 0.06319 0.08206 0.08377 0.08700 0.12078 0.12242 0.12353 0.15746 0.15991 0.15999 0.16007 0.16176 0.17443 0.19281 0.21832 0.22532 0.23223 0.23383 0.23628 0.24997 0.25051 0.25332 0.28514 0.29457 0.29704 0.30383 0.30523 0.33307 0.33608 0.33954 0.34058 0.34100 0.34150 0.34156 0.34270 0.34278 0.34348 0.36975 0.44464 0.44925 0.44937 0.45488 0.47587 0.49903 0.81097 0.89872 0.90887 RFO step: Lambda=-1.95385595D-08. 1 2 0.00065968 0.00000035 0.00000058 0.00000052 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 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 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 2.37563 2.37563 2.37169 2.66132 2.66038 1.93797 2.66144 2.66036 1.93799 2.96413 2.88921 2.88917 2.09330 2.91785 2.08914 2.08907 2.92135 2.09655 2.09663 2.91690 2.09530 2.09525 2.09053 2.09051 2.08834 2.22466 2.04300 2.01533 2.22458 2.04305 2.01530 1.92276 1.92297 1.85567 2.03423 1.85882 1.85880 1.99304 1.87001 1.87041 1.92033 1.92011 1.88622 1.95181 1.92110 1.92069 1.90104 1.90122 1.86581 1.96804 1.90408 1.90429 1.91321 1.91345 1.85745 2.10264 2.14120 2.03927 2.10267 2.14122 2.03920 1.93858 1.93849 1.94283 1.87953 1.88085 1.88085 2.14199 2.14206 1.99909 3.10726 -0.04782 -0.01233 3.11577 3.13981 -0.01139 -0.02349 3.10850 -3.10305 0.05325 0.01287 -3.11402 3.14041 0.00843 0.02415 -3.10784 1.13339 -0.99774 -3.01865 -1.13492 3.01713 0.99622 3.14079 1.00966 -1.01126 1.02547 -2.10231 -3.05050 0.10491 -0.97994 2.17547 -1.02673 2.09981 3.04934 -0.10731 0.97877 -2.17788 -3.13638 -1.02075 1.03124 -1.03307 1.08256 3.13455 1.04314 -3.12442 -1.07243 -3.13889 1.01424 -1.00836 1.01711 -1.11295 -3.13555 -1.01209 3.14104 1.11843 1.04656 -1.04481 -3.14068 -3.11171 1.08010 -1.01577 -1.07879 3.11303 1.01715 0.00004 0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 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 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00006 0.00000 -0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00015 0.00002 0.00003 0.00007 -0.00003 -0.00002 -0.00001 0.00002 0.00003 0.00001 -0.00004 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00003 0.00003 0.00001 -0.00003 0.00002 0.00007 0.00008 0.00006 -0.00002 -0.00012 -0.00009 -0.00024 0.00003 0.00004 -0.00002 0.00010 0.00010 0.00004 -0.00009 0.00005 -0.00002 0.00000 0.00002 -0.00004 0.00000 -0.00001 0.00001 0.00003 0.00002 0.00001 -0.00005 0.00004 -0.00001 -0.00002 0.00003 -0.00002 -0.00004 -0.00002 0.00002 0.00003 0.00004 0.00000 -0.00001 0.00002 -0.00015 -0.00029 0.00036 0.00022 0.00075 0.00072 0.00025 0.00021 -0.00003 -0.00036 -0.00016 -0.00049 -0.00040 -0.00036 -0.00026 -0.00023 -0.00015 0.00001 -0.00014 -0.00025 -0.00009 -0.00024 -0.00022 -0.00006 -0.00021 -0.00078 -0.00064 -0.00062 -0.00048 -0.00083 -0.00068 0.00059 0.00092 0.00043 0.00077 0.00065 0.00099 -0.00048 -0.00054 -0.00055 -0.00062 -0.00068 -0.00068 -0.00045 -0.00051 -0.00051 -0.00021 -0.00019 -0.00021 -0.00012 -0.00009 -0.00011 -0.00012 -0.00010 -0.00012 0.00014 0.00016 0.00016 0.00012 0.00013 0.00013 0.00016 0.00018 0.00018 0.00004 0.00004 -0.00001 -0.00003 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00008 -0.00010 -0.00011 -0.00006 0.00007 0.00000 -0.00002 -0.00003 -0.00003 -0.00002 0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00004 0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00004 -0.00002 0.00001 0.00000 -0.00003 0.00015 -0.00004 -0.00011 0.00002 -0.00003 0.00000 0.00004 -0.00001 -0.00003 0.00005 -0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00004 -0.00002 0.00003 -0.00001 0.00000 0.00002 -0.00002 0.00003 0.00000 0.00003 -0.00002 -0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00091 -0.00105 -0.00001 -0.00015 0.00072 0.00061 -0.00017 -0.00028 0.00021 0.00033 -0.00015 -0.00003 -0.00033 -0.00022 0.00003 0.00014 0.00008 -0.00002 0.00005 0.00004 -0.00006 0.00001 0.00006 -0.00003 0.00004 0.00085 0.00099 0.00090 0.00105 0.00087 0.00102 -0.00058 -0.00070 -0.00061 -0.00073 -0.00059 -0.00071 -0.00040 -0.00032 -0.00037 -0.00033 -0.00025 -0.00029 -0.00034 -0.00025 -0.00030 -0.00034 -0.00038 -0.00033 -0.00039 -0.00042 -0.00038 -0.00038 -0.00042 -0.00037 0.00011 0.00013 0.00013 0.00015 0.00016 0.00016 0.00012 0.00013 0.00013 0.00005 0.00004 0.00004 -0.00003 -0.00004 -0.00001 -0.00001 -0.00002 -0.00001 -0.00006 -0.00008 -0.00008 0.00001 0.00004 -0.00002 -0.00003 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00002 -0.00005 -0.00002 0.00004 -0.00002 -0.00002 0.00002 0.00006 0.00012 0.00005 -0.00001 -0.00011 -0.00011 -0.00009 0.00000 -0.00007 0.00000 0.00007 0.00010 0.00008 -0.00010 0.00001 0.00003 -0.00003 0.00000 -0.00004 0.00001 -0.00002 0.00003 0.00004 -0.00002 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00001 0.00001 -0.00004 0.00001 0.00000 0.00001 0.00002 0.00000 -0.00002 0.00003 -0.00107 -0.00134 0.00035 0.00008 0.00147 0.00133 0.00007 -0.00007 0.00018 -0.00003 -0.00031 -0.00053 -0.00072 -0.00058 -0.00024 -0.00009 -0.00008 -0.00002 -0.00010 -0.00021 -0.00014 -0.00023 -0.00016 -0.00010 -0.00018 0.00007 0.00035 0.00028 0.00057 0.00005 0.00033 0.00001 0.00023 -0.00017 0.00004 0.00006 0.00028 -0.00089 -0.00086 -0.00091 -0.00095 -0.00093 -0.00098 -0.00079 -0.00076 -0.00081 -0.00055 -0.00057 -0.00054 -0.00050 -0.00052 -0.00049 -0.00050 -0.00052 -0.00049 0.00026 0.00029 0.00028 0.00026 0.00029 0.00029 0.00028 0.00031 0.00031 2.37568 2.37567 2.37173 2.66128 2.66034 1.93796 2.66142 2.66034 1.93798 2.96406 2.88913 2.88909 2.09331 2.91788 2.08912 2.08904 2.92133 2.09655 2.09662 2.91689 2.09530 2.09523 2.09053 2.09051 2.08833 2.22461 2.04298 2.01537 2.22456 2.04304 2.01532 1.92282 1.92309 1.85572 2.03422 1.85870 1.85868 1.99295 1.87001 1.87034 1.92032 1.92017 1.88632 1.95189 1.92100 1.92070 1.90107 1.90119 1.86581 1.96800 1.90410 1.90427 1.91323 1.91350 1.85743 2.10262 2.14118 2.03930 2.10266 2.14122 2.03921 1.93859 1.93844 1.94284 1.87953 1.88086 1.88087 2.14199 2.14204 1.99911 3.10620 -0.04916 -0.01197 3.11585 3.14128 -0.01006 -0.02341 3.10843 -3.10287 0.05321 0.01255 -3.11455 3.13969 0.00785 0.02391 -3.10793 1.13331 -0.99776 -3.01875 -1.13513 3.01699 0.99600 3.14063 1.00956 -1.01143 1.02554 -2.10196 -3.05022 0.10547 -0.97989 2.17580 -1.02672 2.10003 3.04917 -0.10726 0.97883 -2.17760 -3.13727 -1.02162 1.03032 -1.03402 1.08163 3.13357 1.04235 -3.12518 -1.07324 -3.13944 1.01367 -1.00890 1.01661 -1.11347 -3.13604 -1.01259 3.14052 1.11794 1.04682 -1.04452 -3.14040 -3.11145 1.08039 -1.01549 -1.07851 3.11334 1.01746 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000007 0.002705 0.000660 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.047135e-08 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 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 12 12 12 10 11 13 10 13 21 11 13 22 7 10 11 14 8 15 16 9 17 18 12 19 20 23 24 25 1.2571 1.2571 1.255 1.4083 1.4078 1.0255 1.4084 1.4078 1.0255 1.5685 1.5289 1.5289 1.1077 1.5441 1.1055 1.1055 1.5459 1.1094 1.1095 1.5436 1.1088 1.1088 1.1063 1.1063 1.1051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 13 11 11 13 7 7 7 10 10 11 6 6 6 8 8 15 7 7 7 9 9 17 8 8 8 12 12 19 1 1 4 2 2 5 9 9 9 23 23 24 3 3 4 4 4 4 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 11 11 11 12 12 12 12 12 12 13 13 13 13 21 21 13 22 22 10 11 14 11 14 14 8 15 16 15 16 16 9 17 18 17 18 18 12 19 20 19 20 20 4 6 6 5 6 6 23 24 25 24 25 25 4 5 5 127.4638 117.0553 115.4701 127.459 117.0582 115.4681 110.166 110.178 106.3223 116.5527 106.5023 106.5012 114.1926 107.1436 107.1666 110.0266 110.0139 108.0723 111.8303 110.0707 110.0472 108.9216 108.9319 106.9028 112.7604 109.096 109.1076 109.6186 109.6329 106.4241 120.4722 122.6815 116.8415 120.474 122.6827 116.8376 111.0725 111.0671 111.3158 107.6891 107.7647 107.7646 122.7272 122.7312 114.5392 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 21 21 10 10 21 21 13 13 22 22 11 11 22 22 10 10 10 11 11 11 14 14 14 7 7 11 11 14 14 7 7 10 10 14 14 6 6 6 15 15 15 16 16 16 7 7 7 17 17 17 18 18 18 8 8 8 19 19 19 20 20 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 13 13 13 13 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 1 6 1 6 3 5 3 5 2 6 2 6 3 4 3 4 8 15 16 8 15 16 8 15 16 1 4 1 4 1 4 2 5 2 5 2 5 9 17 18 9 17 18 9 17 18 12 19 20 12 19 20 12 19 20 23 24 25 23 24 25 23 24 178.0331 -2.7399 -0.7063 178.5207 179.8978 -0.6527 -1.3457 178.1038 -177.7916 3.0507 0.7372 -178.4205 179.9323 0.4829 1.3835 -178.0659 64.9385 -57.1663 -172.956 -65.0262 172.869 57.0793 179.9539 57.849 -57.9407 58.755 -120.4535 -174.7807 6.0108 -56.1464 124.6451 -58.8274 120.31 174.7142 -6.1483 56.0793 -124.7832 -179.7013 -58.4849 59.0855 -59.1905 62.0259 179.5962 59.7675 -179.0161 -61.4458 -179.8449 58.1116 -57.775 58.2761 -63.7674 -179.654 -57.9883 179.9682 64.0816 59.9635 -59.8632 -179.9479 -178.288 61.8852 -58.1995 -61.8099 178.3633 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.0972 AuxInfo=1/0/N:12,9,8,7,6,10,11,13,4,5,1,2,3/E:(6,7)(9,10)(11,12)/CRV:6.3,7.3,8.3,11.1,12.1,13.1/rA:25O1O1O1NNCCCCC3C3CC3HHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s1s4s6;s2s5s6;s9;s3s4s5;s6;s7;s7;s8;s8;s9;s9;s4;s5;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.716319 0.000000 4.590191 4.589979 0.000000 2.294110 4.040298 2.298606 0.000000 4.040874 2.294163 2.298495 2.345743 0.000000 2.414966 2.414945 4.107461 2.443781 2.443807 0.000000 2.826325 2.825334 5.493957 3.711396 3.711500 1.527615 0.000000 3.183159 3.303390 5.717758 4.041442 4.090456 2.530570 1.528662 0.000000 4.343223 4.387191 7.239068 5.533631 5.552118 3.887088 2.525127 1.527864 0.000000 1.230447 3.692301 3.595388 1.385659 2.819424 1.515879 2.504729 3.006944 4.416383 0.000000 3.692573 1.230506 3.595167 2.819052 1.385624 1.515863 2.504492 3.077654 4.440804 2.569805 0.000000 5.245778 5.321320 7.825782 6.292713 6.325850 5.049494 3.877719 2.519577 1.520303 5.356958 5.398381 0.000000 3.591075 3.590896 1.232111 1.389399 1.389453 2.879911 4.265002 4.571416 6.098060 2.484004 2.483830 6.798614 0.000000 2.858305 2.855479 4.449392 2.904657 2.902430 1.099178 2.140076 3.463886 4.661162 2.097088 2.094409 5.953805 3.301093 0.000000 2.623142 3.859312 6.126030 4.103105 4.563225 2.161726 1.097621 2.154086 2.758049 2.744138 3.449317 4.174509 4.908812 2.439035 0.000000 3.882868 2.559644 6.101980 4.558246 4.066933 2.166720 1.097354 2.160070 2.732512 3.457634 2.703997 4.144389 4.886936 2.481822 1.755682 0.000000 2.592434 4.024412 5.460319 3.641144 4.240589 2.795645 2.175565 1.095507 2.145321 2.672831 3.508944 2.738223 4.387951 3.772708 2.508165 3.076193 0.000000 3.833942 2.760276 5.368117 4.091376 3.637357 2.761204 2.167078 1.096261 2.148220 3.357927 2.724699 2.722491 4.299364 3.772436 3.066817 2.530539 1.759289 0.000000 4.232417 5.127842 7.746674 5.821900 6.170550 4.196610 2.771050 2.161865 1.096198 4.575625 5.050711 2.147239 6.581871 4.827054 2.550196 3.071741 2.490142 3.058730 0.000000 5.087788 4.199849 7.687211 6.116257 5.772316 4.164676 2.748518 2.162426 1.096298 5.005507 4.535218 2.144707 6.526102 4.812271 3.082680 2.497971 3.057043 2.508114 1.765195 0.000000 2.503194 5.048733 2.505053 1.016314 3.255078 3.364405 4.523297 4.744509 6.181636 2.051648 3.831965 6.837504 2.053212 3.758327 4.767787 5.445993 4.154013 4.864469 6.380523 6.869306 0.000000 5.049343 2.503404 2.504898 3.255026 1.016259 3.364383 4.523336 4.816750 6.210172 3.832294 2.051662 6.890185 2.053254 3.755374 5.446165 4.721603 5.046238 4.190810 6.926389 6.330791 4.076545 0.000000 5.696219 5.018368 7.607063 6.358775 6.069966 5.192698 4.190947 2.782513 2.168816 5.592915 5.228252 1.094647 6.650781 6.156893 4.728241 4.359610 3.107813 2.531294 3.066040 2.500412 6.957294 6.493245 0.000000 4.942681 5.821279 7.666176 6.073781 6.451132 5.218822 4.206629 2.781415 2.168656 5.209296 5.683393 1.094733 6.704808 6.169432 4.399140 4.714977 2.547171 3.078997 2.504486 3.064216 6.471382 7.077339 1.774742 0.000000 6.144001 6.185807 8.911066 7.337564 7.356605 5.973727 4.677957 3.470093 2.158933 6.338112 6.361160 1.094470 7.868262 6.805726 4.845283 4.807490 3.738910 3.729185 2.473483 2.471778 7.875299 7.905862 1.771813 1.771875 0.000000 1.2913107 0.4758746 0.4169235 -10.07773 -10.04583 -10.04571 -9.94943 -9.90380 -9.88780 -9.88537 -9.87495 -1.03542 -1.00787 -1.00592 -0.91764 -0.88025 -0.76971 -0.71711 -0.66256 -0.64292 -0.62808 -0.59061 -0.54188 -0.53984 -0.52262 -0.47926 -0.47536 -0.43499 -0.42568 -0.41292 -0.40537 -0.39774 -0.39037 -0.38817 -0.37400 -0.35444 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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 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 -18.78063 -18.77977 -18.77972 -14.07698 -14.07689 -10.07773 -10.04583 -10.04571 -9.94943 -9.90380 -9.88780 -9.88537 -9.87495 -1.03542 -1.00787 -1.00592 -0.91764 -0.88025 -0.76971 -0.71711 -0.66256 -0.64292 -0.62808 -0.59061 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0.00636 -0.07106 0.03612 -0.06400 0.09449 -0.03507 0.00362 0.00018 -0.00335 0.01061 0.00049 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 N 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 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 24 H 1S 2S 25 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 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1.13249 0.85917 0.97571 0.84671 1.18620 1.11347 1.09201 0.36909 0.23893 0.37436 1.13249 0.85920 0.97576 0.83966 1.03899 1.31604 1.03973 0.23870 0.43671 0.33173 1.15913 0.83107 0.83414 0.69906 1.03270 0.99614 1.12208 0.14319 0.17271 0.37651 1.15913 0.83107 0.83422 0.69805 1.03388 0.99494 1.12225 0.14867 0.16595 0.37771 1.17419 0.81397 0.72758 0.60958 0.92263 0.85240 0.91684 0.11339 0.03494 0.18540 1.17424 0.81421 0.72346 0.64696 0.82428 0.95532 0.90417 0.04258 0.17610 0.13084 1.17424 0.81422 0.72460 0.61050 0.87919 0.93417 0.87141 0.06571 0.19030 0.11087 1.17425 0.81426 0.72543 0.59921 0.86594 0.92736 0.88466 0.08257 0.20090 0.09553 1.17449 0.81403 0.79215 0.23413 0.82174 0.91565 0.76721 0.06227 0.09869 0.14266 1.17449 0.81404 0.79216 0.23297 0.82206 0.91292 0.76951 0.06911 0.09577 0.14571 1.17421 0.81433 0.72634 0.67192 0.91735 0.92436 0.88249 0.21525 0.22791 0.14892 1.17439 0.81444 0.79579 0.10501 0.86415 0.86242 0.80995 0.08241 0.20907 0.12424 0.50682 0.18615 0.51380 0.25469 0.51298 0.25137 0.51886 0.25596 0.51929 0.26848 0.51880 0.27654 0.51887 0.27744 0.48413 0.14722 0.48417 0.14686 0.51539 0.27156 0.51536 0.27150 0.51604 0.26365 0.0693 0.0092 -0.7331 0.7365 -83.5025 -85.4477 -75.9890 0.1010 4.2832 0.1095 -1.8561 -3.8013 5.6574 0.1010 4.2832 0.1095 19.5149 2.3430 -15.6450 -36.6615 -1.8029 -26.3473 -9.2907 -0.8714 14.8888 0.8979 -2787.5589 -772.0464 -402.3322 5.7901 46.9690 -3.2468 1.2373 -25.5137 -1.6728 -481.0497 -533.4062 -179.6489 -3.5228 -24.5265 0.7726 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.0972 AuxInfo=1/0/N:12,9,8,7,6,10,11,13,4,5,1,2,3/E:(6,7)(9,10)(11,12)/CRV:6.3,7.3,8.3,11.1,12.1,13.1/rA:25O1O1O1NNCCCCC3C3CC3HHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s1s4s6;s2s5s6;s9;s3s4s5;s6;s7;s7;s8;s8;s9;s9;s4;s5;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.863811 0.000000 4.652311 4.652365 0.000000 2.315026 4.108421 2.338277 0.000000 4.108569 2.315100 2.338312 2.368560 0.000000 2.448181 2.448176 4.220631 2.503056 2.503040 0.000000 3.037323 3.038122 5.305580 3.597540 3.596592 1.568547 0.000000 3.676342 3.679002 5.112501 3.753095 3.751843 2.613330 1.544058 0.000000 4.823580 4.833580 6.582961 5.239626 5.241477 3.979957 2.559139 1.545910 0.000000 1.257130 3.772362 3.658644 1.408307 2.853791 1.528903 2.539956 3.126514 4.524587 0.000000 3.772393 1.257128 3.658696 2.853708 1.408371 1.528883 2.540124 3.127631 4.529727 2.600935 0.000000 5.854145 5.860551 6.942119 5.948656 5.948580 5.185644 3.942607 2.572693 1.543559 5.524858 5.527869 0.000000 3.642120 3.642092 1.255043 1.407810 1.407801 2.965832 4.103953 4.096801 5.621136 2.525306 2.525302 6.192934 0.000000 2.712543 2.712122 4.969077 3.220573 3.221381 1.107728 2.159636 3.524451 4.717896 2.127618 2.127586 6.057128 3.735969 0.000000 2.726405 4.017324 5.986969 3.988667 4.487786 2.169061 1.105526 2.185279 2.801591 2.719427 3.471161 4.241779 4.786826 2.432313 0.000000 4.017293 2.726906 5.986512 4.488405 3.987373 2.169342 1.105490 2.185091 2.805994 3.471302 2.719286 4.243029 4.786449 2.433281 1.789569 0.000000 3.194750 4.344166 4.679353 3.226324 3.822250 2.857774 2.188779 1.109446 2.175554 2.783815 3.518509 2.796542 3.768805 3.841669 2.540659 3.103853 0.000000 4.348131 3.198674 4.688561 3.832538 3.231801 2.862097 2.188508 1.109487 2.175719 3.524628 2.789377 2.794442 3.777815 3.844800 3.103865 2.536315 1.782585 0.000000 4.634753 5.500444 7.148253 5.518758 5.890862 4.251230 2.780282 2.177330 1.108783 4.628834 5.110084 2.182030 6.141064 4.847181 2.564804 3.130006 2.524451 3.089503 0.000000 5.489759 4.651470 7.155767 5.892799 5.527930 4.252695 2.777762 2.177461 1.108756 5.106455 4.639479 2.182194 6.147504 4.847356 3.118812 2.567011 3.089448 2.526932 1.775933 0.000000 2.518073 5.131868 2.530800 1.025529 3.284711 3.430139 4.415622 4.457757 5.858269 2.085397 3.878349 6.443100 2.067699 4.069870 4.647751 5.381037 3.732851 4.618191 6.039332 6.621844 0.000000 5.132061 2.518223 2.530839 3.284703 1.025542 3.430144 4.414483 4.456306 5.861562 3.878453 2.085496 6.443485 2.067679 4.070874 5.380221 4.646103 4.607429 3.736976 6.621749 6.051511 4.111180 0.000000 6.333257 5.608541 6.677011 6.040122 5.677181 5.354210 4.271488 2.841319 2.198707 5.798715 5.384252 1.106263 6.028920 6.285408 4.810301 4.465008 3.164323 2.609596 3.108770 2.547855 6.594531 6.009403 0.000000 5.602890 6.333656 6.667613 5.672377 6.032038 5.352157 4.272502 2.840446 2.198629 5.379295 5.796068 1.106252 6.021068 6.284493 4.468477 4.812305 2.610915 3.159560 2.548055 3.108833 6.004527 6.585417 1.786427 0.000000 6.732563 6.742965 8.046852 7.008362 7.010126 6.116852 4.754999 3.534945 2.200902 6.502608 6.507756 1.105103 7.290554 6.909728 4.924029 4.927343 3.810737 3.809725 2.527555 2.528261 7.485772 7.489145 1.786361 1.786350 0.000000 0.9766361 0.4920785 0.4690102 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= 151 151 151 151 151 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 5253 NPrTT= 26874 LenC2= 4906 LenP2D= 16896. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 3.02D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 151 151 151 151 151 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -646.035963823916 -645.659596831107 0.376366992809 -646.321949151442 -0.662352320335 -646.460915531739 -0.138966380297 -646.472559408004 -0.011643876265 -646.474796580109 -0.002237172105 -646.474927389357 -0.000130809248 -646.474941321052 -0.000013931695 -646.474945902990 -0.000004581939 -646.474919201292 0.000026701699 -646.474919448495 -0.000000247204 -646.474919421668 0.000000026828 -646.474919496888 -0.000000075220 -646.474919512341 -0.000000015453 -646.474919512529 -0.000000000188 -646.474919512585 -0.000000000055 -646.474919512591 -0.000000000006 -646.474919513 17 6.443236765010e+02 -3.150948001016e+03 1.039971281116e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181844. IVT= 91904 IEndB= 91904 NGot= 4160749568 MDV= 4089429585 LenX= 4089429585 LenY= 4089405428 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.72673196e-02 3.63588213e-03 -2.88441959e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.013559720 0.034679831 -0.002223113 0.012906318 -0.034875246 -0.000813653 -0.031393876 0.000760089 0.016888357 -0.002109484 0.009893486 0.002225625 -0.002419687 -0.009694981 0.002495723 0.008324429 -0.000878235 -0.002868134 0.006445020 0.002600538 -0.001452253 0.004624221 -0.001648354 -0.002971454 -0.001585856 -0.000424186 0.002442416 -0.005456154 -0.025363980 -0.006102322 -0.004186498 0.025250355 -0.005882030 0.005744190 0.000283381 0.001696241 0.010209035 -0.000357411 -0.005519457 -0.004366868 0.000022645 -0.008233094 -0.000839353 0.005220542 -0.002261640 -0.001634734 -0.005545886 -0.000977743 -0.002348307 0.007003151 0.001887418 -0.002196311 -0.006943931 0.003988386 0.001812494 0.005312780 -0.005741516 0.001303931 -0.006036777 -0.005136030 -0.005300285 0.005520599 0.003483505 -0.005491461 -0.005264601 0.003652915 -0.001838420 -0.005113454 0.004918664 -0.001358238 0.005738599 0.004399235 0.007596172 -0.000138955 0.002103953 0.034875246 0.009467949 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -646.484321710765 -646.484400799696 -0.000079088931 -646.484401069725 -0.000000270029 -646.484446047307 -0.000044977583 -646.484443924064 0.000002123243 -646.484446405199 -0.000002481135 -646.484446423357 -0.000000018158 -646.484446443504 -0.000000020147 -646.484446446004 -0.000000002501 -646.484446446071 -0.000000000067 -646.484446446080 -0.000000000008 -646.484446446 11 6.435128949366e+02 -3.129107042569e+03 1.029491536356e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181844. IVT= 91904 IEndB= 91904 NGot= 4160749568 MDV= 4089429585 LenX= 4089429585 LenY= 4089405428 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= 11935 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 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 -18.783322 -18.780223 -18.780213 -14.079980 -14.079976 -10.079861 -10.049665 -10.049657 -9.958745 -9.922762 -9.906599 -9.900928 -9.887945 -1.020664 -0.992556 -0.990846 -0.905767 -0.869757 -0.767110 -0.717719 -0.659434 -0.640443 -0.620393 -0.592081 -0.547514 -0.534531 -0.526897 -0.472287 -0.466403 -0.429980 -0.424708 -0.413515 -0.398522 -0.397457 -0.394171 -0.387338 -0.377130 -0.364343 -0.344373 -0.334713 -0.318259 -0.301495 -0.293614 -0.290495 -0.276661 -0.273395 -0.271899 -0.258699 -0.231378 -0.103622 -0.068492 -0.013918 0.035501 0.060507 0.072648 0.075002 0.094084 0.103672 0.116185 0.120476 0.120876 0.123485 0.139835 0.150383 0.151768 0.153255 0.164325 0.173427 0.179571 0.195360 0.201353 0.217725 0.220998 0.222622 0.238843 0.240405 0.261214 0.268403 0.279352 0.289650 0.294387 0.303096 0.313462 0.331364 0.331747 0.338659 0.355239 0.391818 0.407555 0.407777 0.414475 0.420257 0.422702 0.443424 0.456704 0.459453 0.466596 0.477833 0.488252 0.497209 0.542339 0.556277 0.561380 0.602420 0.623835 0.685858 0.687261 0.697067 0.751702 0.758794 0.769479 0.782799 0.801429 0.810384 0.814429 0.839140 0.850905 0.857040 0.878894 0.936472 0.949631 0.959925 0.979290 0.993348 1.024729 1.025531 1.077568 1.098430 1.106505 1.130337 1.151028 1.179935 1.208253 1.256671 1.286123 1.356860 1.399834 1.434874 1.609484 1.656395 1.704020 22.293673 22.393687 22.446711 22.526357 22.592092 22.617819 22.643014 22.661385 31.418761 31.438563 41.495657 41.513130 41.539144 29.117441 29.116951 29.116961 22.043121 22.043424 15.959404 15.956574 15.957326 15.955089 15.957638 15.957899 15.958779 15.957643 2.298017 2.551190 2.594960 2.350863 2.214723 1.491899 1.422899 1.633129 1.742217 1.879615 1.410527 1.447294 1.501976 1.269970 1.638171 1.219230 1.054815 1.369501 2.469874 1.567908 1.436940 2.293272 2.102268 1.118855 1.303025 1.574935 1.352247 1.118504 1.249849 1.392920 1.045108 2.071263 2.248948 2.399308 2.335815 2.486162 2.191266 2.259987 2.312356 1.431857 1.457137 1.108307 1.348208 1.205575 1.110829 1.392717 2.269176 1.558232 1.949240 1.792291 1.237550 1.409289 1.690024 1.345788 0.927360 1.234015 1.494485 1.433494 1.489827 1.349516 1.205104 1.488017 1.991445 1.807566 1.227176 1.777861 1.464501 1.165578 2.256666 1.882508 1.600426 1.372738 1.631122 1.496404 2.032802 2.704765 2.165540 2.089956 3.006007 1.661634 3.292047 2.271794 1.996107 2.479398 2.610569 3.001367 2.463324 1.946940 2.253408 2.078155 2.372965 2.295345 2.415601 2.386788 2.234856 2.607861 2.664341 2.896503 2.650514 2.660698 2.816737 2.690424 2.648882 2.631987 2.771326 2.857850 3.147636 2.815552 2.823836 3.061365 3.061432 2.479779 2.831957 2.568290 2.651545 2.960327 2.610440 2.627688 2.535380 2.966976 2.780072 2.819534 3.606795 3.674884 2.787778 5.105048 5.142623 5.241677 57.400194 57.408078 57.397397 57.413697 57.408136 57.392023 57.383402 57.373045 80.074270 80.076755 105.846570 105.843747 105.841958 6.435128949366D+02 PT1390.900S Tue Jun 6 10:53:40 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 O O O N N C C C C C C C C H H H H H H H H H H H H -0.189228 -0.188144 -0.208996 -0.366725 -0.365874 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0.49721 0.54234 0.55628 0.56138 0.60242 0.62384 0.68586 0.68726 0.69707 0.75170 0.75879 0.76948 0.78280 0.80143 0.81038 0.81443 0.83914 0.85091 0.85704 0.87889 0.93647 0.94963 0.95992 0.97929 0.99335 1.02473 1.02553 1.07757 1.09843 1.10651 1.13034 1.15103 1.17994 1.20825 1.25667 1.28612 1.35686 1.39983 1.43487 1.60948 1.65640 1.70402 22.29367 22.39369 22.44671 22.52636 22.59209 22.61782 22.64301 22.66138 31.41876 31.43856 41.49566 41.51313 41.53914 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 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 -18.78332 -18.78022 -18.78021 -14.07998 -14.07998 -10.07986 -10.04966 -10.04966 -9.95875 -9.92276 -9.90660 -9.90093 -9.88795 -1.02066 -0.99256 -0.99085 -0.90577 -0.86976 -0.76711 -0.71772 -0.65943 -0.64044 -0.62039 -0.59208 -0.54751 -0.53453 -0.52690 -0.47229 -0.46640 -0.42998 -0.42471 -0.41351 -0.39852 -0.39746 -0.39417 -0.38734 -0.37713 -0.36434 -0.34437 -0.33471 -0.31826 -0.30150 -0.29361 -0.29049 -0.27666 -0.27340 -0.27190 -0.25870 -0.23138 -0.10362 -0.06849 -0.01392 0.03550 0.06051 0.07265 0.07500 0.09408 0.10367 0.11619 0.12048 0.12088 0.12348 0.13983 0.15038 0.15177 0.15326 0.16432 0.17343 0.17957 0.19536 0.20135 0.21772 0.22100 0.22262 0.23884 0.24040 0.26121 0.26840 0.27935 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 24 H 1S 2S 25 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 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 N 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 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|24 H 1S|2S|25 H 1S|2S 1.13254 0.85913 0.97764 0.85819 1.11580 1.10410 1.15052 0.38500 0.24765 0.37688 1.13254 0.85913 0.97764 0.85819 1.11785 1.08924 1.16333 0.38665 0.23557 0.38732 1.13255 0.85915 0.97888 0.84931 1.03319 1.31050 1.02949 0.31029 0.43797 0.27561 1.15919 0.83106 0.83394 0.71249 1.08551 0.98877 1.04930 0.31130 0.17912 0.22148 1.15919 0.83106 0.83395 0.71251 1.08607 0.98598 1.05149 0.31359 0.16702 0.23125 1.17426 0.81402 0.72601 0.63157 0.89141 0.83686 0.93361 0.09604 -0.00512 0.19118 1.17432 0.81418 0.72553 0.65691 0.79712 0.95361 0.89797 0.04640 0.22992 0.11675 1.17429 0.81424 0.72349 0.62354 0.87473 0.92113 0.86363 0.07817 0.17954 0.09567 1.17430 0.81429 0.72384 0.61571 0.85352 0.92212 0.87650 0.08493 0.19125 0.09303 1.17457 0.81400 0.79365 0.26786 0.77061 0.91040 0.78682 0.12149 0.08757 0.11188 1.17457 0.81400 0.79365 0.26779 0.77127 0.90715 0.78940 0.12278 0.08073 0.11746 1.17426 0.81437 0.72447 0.68769 0.91383 0.91853 0.86921 0.21948 0.22780 0.14513 1.17447 0.81447 0.79776 0.12496 0.81529 0.84978 0.83572 0.11255 0.20319 0.09196 0.50280 0.20526 0.51024 0.24786 0.51027 0.24769 0.51404 0.27984 0.51399 0.27983 0.51335 0.28644 0.51336 0.28656 0.47985 0.15210 0.47985 0.15211 0.51058 0.27758 0.51058 0.27759 0.51104 0.26805 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 O O O N N C C C C C C C C H H H H H H H H H H H H -0.207449 -0.207460 -0.216922 -0.372166 -0.372114 -0.289833 -0.412714 -0.348435 -0.349485 0.161154 0.161207 -0.694772 0.179843 0.291938 0.241894 0.242041 0.206117 0.206182 0.200214 0.200080 0.368046 0.368042 0.211847 0.211831 0.220914 0.00000 4.45432479e-01 -2.20443187e-03 3.12698571e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1322 -0.0056 0.0795 1.1350 -77.5263 -87.1350 -82.7587 0.0992 4.9749 0.1125 4.9470 -4.6617 -0.2853 0.0992 4.9749 0.1125 -12.2572 3.6684 -13.0125 -25.4602 -1.3949 -22.2491 2.5108 -3.5300 36.7558 1.5461 -2242.7887 -818.7710 -689.9289 7.6354 36.9888 -1.7611 2.7376 0.5541 2.5767 -443.7136 -536.3804 -256.3179 -4.4888 -40.0494 4.8577 0 -646.4844464 8.255E-9 1.639E-5 3.6779839,-3.4658346,-0.2121492,0.0737781,3.6986985,0.0836459 C01 [X(C8H12N2O3)] 0.4454325 -0.0022044 0.0312699 @ 0.000009200 0.000034800 -0.000013709 0.000007018 -0.000032294 -0.000008382 -0.000028737 -0.000000805 -0.000003274 0.000035654 0.000006323 0.000031927 0.000001636 -0.000002211 0.000013217 0.000024469 -0.000009206 0.000031631 -0.000001950 0.000003236 -0.000019149 0.000016681 -0.000000126 0.000017132 -0.000002775 -0.000003395 0.000008922 -0.000045675 -0.000064290 -0.000021555 -0.000008702 0.000052432 -0.000006321 0.000001749 0.000001137 0.000001094 0.000024740 0.000002260 -0.000026535 -0.000007155 -0.000000981 0.000002266 -0.000005604 0.000000967 0.000005119 -0.000006004 0.000002127 0.000004374 -0.000002272 -0.000000698 -0.000004704 0.000000269 0.000003629 -0.000003843 0.000002324 -0.000003428 -0.000003771 -0.000003385 0.000003275 0.000003935 -0.000001258 -0.000002032 -0.000009020 -0.000001332 0.000003166 -0.000006699 0.000000156 0.000003558 0.000002514 -0.000004182 -0.000000018 0.000000355 -0.000004864 0.000002573 0.000004477 172.0972 AuxInfo=1/0/N:12,9,8,7,6,10,11,13,4,5,1,2,3/E:(6,7)(9,10)(11,12)/CRV:6.3,7.3,8.3,11.1,12.1,13.1/rA:25O1O1O1NNCCCCC3C3CC3HHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s1s4s6;s2s5s6;s9;s3s4s5;s6;s7;s7;s8;s8;s9;s9;s4;s5;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000074771 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C8H12N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 172.0972 0 1 AuxInfo=1/0/N:12,9,8,7,6,10,11,13,4,5,1,2,3/E:(6,7)(9,10)(11,12)/CRV:6.3,7.3,8.3,11.1,12.1,13.1/rA:25O1O1O1NNCCCCC3C3CC3HHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s1s4s6;s2s5s6;s9;s3s4s5;s6;s7;s7;s8;s8;s9;s9;s4;s5;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5147.inp" -scrdir="/scratch/" chk=000074771-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 000074771 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 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 0 0 2 2 0 0 0 0 0 0 0 0 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 (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| 0.000152 0.000040 0.082014 0.020951 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.520298e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 809.6181849320 154 360 154 49 49 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 25 25 25 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 0 172.0972 AuxInfo=1/0/N:12,9,8,7,6,10,11,13,4,5,1,2,3/E:(6,7)(9,10)(11,12)/CRV:6.3,7.3,8.3,11.1,12.1,13.1/rA:25O1O1O1NNCCCCC3C3CC3HHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s1s4s6;s2s5s6;s9;s3s4s5;s6;s7;s7;s8;s8;s9;s9;s4;s5;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.863812 0.000000 4.652311 4.652365 0.000000 2.315026 4.108421 2.338277 0.000000 4.108569 2.315100 2.338312 2.368559 0.000000 2.448182 2.448176 4.220631 2.503056 2.503039 0.000000 3.037324 3.038122 5.305580 3.597541 3.596592 1.568547 0.000000 3.676342 3.679001 5.112500 3.753095 3.751843 2.613330 1.544058 0.000000 4.823580 4.833580 6.582960 5.239625 5.241476 3.979957 2.559138 1.545910 0.000000 1.257130 3.772362 3.658644 1.408307 2.853790 1.528903 2.539955 3.126513 4.524586 0.000000 3.772393 1.257128 3.658696 2.853708 1.408372 1.528882 2.540123 3.127630 4.529727 2.600935 0.000000 5.854145 5.860551 6.942119 5.948657 5.948581 5.185644 3.942607 2.572693 1.543559 5.524857 5.527868 0.000000 3.642120 3.642091 1.255044 1.407810 1.407800 2.965831 4.103953 4.096801 5.621135 2.525306 2.525302 6.192933 0.000000 2.712544 2.712122 4.969077 3.220573 3.221381 1.107728 2.159637 3.524451 4.717896 2.127618 2.127585 6.057129 3.735968 0.000000 2.726406 4.017325 5.986969 3.988667 4.487787 2.169061 1.105526 2.185279 2.801591 2.719427 3.471161 4.241779 4.786826 2.432314 0.000000 4.017293 2.726906 5.986512 4.488405 3.987373 2.169341 1.105490 2.185091 2.805994 3.471302 2.719285 4.243029 4.786449 2.433281 1.789569 0.000000 3.194750 4.344166 4.679353 3.226324 3.822249 2.857774 2.188779 1.109446 2.175553 2.783815 3.518509 2.796542 3.768805 3.841669 2.540659 3.103853 0.000000 4.348131 3.198675 4.688561 3.832538 3.231801 2.862098 2.188509 1.109487 2.175718 3.524628 2.789377 2.794442 3.777815 3.844801 3.103865 2.536316 1.782584 0.000000 4.634752 5.500444 7.148253 5.518758 5.890862 4.251230 2.780282 2.177330 1.108783 4.628833 5.110084 2.182030 6.141063 4.847181 2.564804 3.130007 2.524451 3.089503 0.000000 5.489760 4.651470 7.155767 5.892800 5.527931 4.252696 2.777763 2.177461 1.108757 5.106455 4.639479 2.182194 6.147504 4.847356 3.118812 2.567012 3.089448 2.526932 1.775933 0.000000 2.518073 5.131868 2.530800 1.025529 3.284711 3.430140 4.415622 4.457756 5.858268 2.085397 3.878349 6.443100 2.067699 4.069871 4.647751 5.381037 3.732851 4.618190 6.039331 6.621845 0.000000 5.132060 2.518223 2.530839 3.284703 1.025542 3.430144 4.414483 4.456306 5.861561 3.878453 2.085497 6.443485 2.067678 4.070874 5.380221 4.646103 4.607428 3.736977 6.621749 6.051511 4.111180 0.000000 6.333256 5.608541 6.677010 6.040122 5.677180 5.354209 4.271487 2.841319 2.198707 5.798714 5.384251 1.106263 6.028920 6.285408 4.810301 4.465008 3.164322 2.609595 3.108770 2.547855 6.594530 6.009402 0.000000 5.602889 6.333656 6.667612 5.672377 6.032037 5.352157 4.272502 2.840446 2.198629 5.379294 5.796067 1.106251 6.021068 6.284493 4.468477 4.812305 2.610915 3.159559 2.548055 3.108833 6.004526 6.585416 1.786426 0.000000 6.732563 6.742965 8.046852 7.008362 7.010126 6.116852 4.754999 3.534945 2.200902 6.502608 6.507756 1.105103 7.290554 6.909728 4.924029 4.927344 3.810737 3.809724 2.527556 2.528261 7.485771 7.489145 1.786361 1.786350 0.000000 C8H12N2O3 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 0 172.0972 AuxInfo=1/0/N:12,9,8,7,6,10,11,13,4,5,1,2,3/E:(6,7)(9,10)(11,12)/CRV:6.3,7.3,8.3,11.1,12.1,13.1/rA:25O1O1O1NNCCCCC3C3CC3HHHHHHHHHHHH/rB:;;;;;s6;s7;s8;s1s4s6;s2s5s6;s9;s3s4s5;s6;s7;s7;s8;s8;s9;s9;s4;s5;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.9766361 0.4920785 0.4690103 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= 5253 NPrTT= 26874 LenC2= 4906 LenP2D= 16896. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 3.02D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 151 151 151 151 151 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -646.050229659228 -645.559311991747 0.490917667481 -646.171372685847 -0.612060694101 -646.480396504605 -0.309023818758 -646.482756582980 -0.002360078375 -646.484293608238 -0.001537025259 -646.484381121806 -0.000087513568 -646.484451583632 -0.000070461826 -646.484460451538 -0.000008867906 -646.484430590844 0.000029860694 -646.484430733419 -0.000000142575 -646.484430778827 -0.000000045408 -646.484430849999 -0.000000071173 -646.484430879895 -0.000000029896 -646.484430880157 -0.000000000262 -646.484430880193 -0.000000000036 -646.484430880208 -0.000000000015 -646.484430880 17 6.435129333517e+02 -3.129107254178e+03 1.029491705014e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181792. IVT= 91852 IEndB= 91852 NGot= 939524096 MDV= 868204165 LenX= 868204165 LenY= 868180008 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= 11935 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523688 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73097385. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 6.60D-15 1.28D-09 XBig12= 1.61D+02 7.30D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 6.60D-15 1.28D-09 XBig12= 8.25D+01 2.51D+00. 75 vectors produced by pass 2 Test12= 6.60D-15 1.28D-09 XBig12= 3.26D-01 1.06D-01. 75 vectors produced by pass 3 Test12= 6.60D-15 1.28D-09 XBig12= 1.81D-04 2.78D-03. 46 vectors produced by pass 4 Test12= 6.60D-15 1.28D-09 XBig12= 5.06D-08 3.29D-05. 7 vectors produced by pass 5 Test12= 6.60D-15 1.28D-09 XBig12= 4.14D-12 2.55D-07. 2 vectors produced by pass 6 Test12= 6.60D-15 1.28D-09 XBig12= 9.36D-16 3.24D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 355 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 106.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 110.684 -0.072 106.485 19.137 -0.017 102.585 168.614 -0.237 210.400 63.583 -0.052 197.565 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1010.800S Tue Jun 6 13:12:15 2017 -18.78332 -18.78022 -18.78021 -14.07997 -14.07997 -10.07985 -10.04966 -10.04965 -9.95875 -9.92276 -9.90660 -9.90093 -9.88795 -1.02066 -0.99255 -0.99084 -0.90576 -0.86975 -0.76711 -0.71772 -0.65943 -0.64044 -0.62039 -0.59208 -0.54751 -0.53453 -0.52690 -0.47228 -0.46640 -0.42998 -0.42471 -0.41351 -0.39852 -0.39746 -0.39417 -0.38734 -0.37713 -0.36434 -0.34437 -0.33471 -0.31826 -0.30150 -0.29361 -0.29050 -0.27666 -0.27339 -0.27189 -0.25870 -0.23138 -0.10362 -0.06849 -0.01391 0.03551 0.06051 0.07265 0.07501 0.09408 0.10368 0.11619 0.12048 0.12088 0.12349 0.13984 0.15040 0.15177 0.15326 0.16434 0.17343 0.17957 0.19537 0.20136 0.21772 0.22100 0.22267 0.23888 0.24042 0.26125 0.26840 0.27936 0.28967 0.29440 0.30311 0.31346 0.33138 0.33176 0.33867 0.35524 0.39182 0.40756 0.40779 0.41448 0.42026 0.42272 0.44343 0.45670 0.45945 0.46659 0.47783 0.48825 0.49721 0.54233 0.55628 0.56139 0.60243 0.62384 0.68586 0.68726 0.69706 0.75171 0.75880 0.76949 0.78280 0.80144 0.81039 0.81444 0.83914 0.85091 0.85704 0.87889 0.93648 0.94965 0.95993 0.97929 0.99335 1.02473 1.02554 1.07757 1.09843 1.10651 1.13034 1.15103 1.17994 1.20825 1.25667 1.28613 1.35686 1.39986 1.43488 1.60949 1.65642 1.70403 22.29368 22.39369 22.44671 22.52635 22.59209 22.61782 22.64301 22.66138 31.41877 31.43857 41.49566 41.51313 41.53915 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 O O O N N C C C C C C C C H H H H H H H H H H H H -0.207481 -0.207489 -0.216939 -0.372210 -0.372191 -0.289985 -0.412567 -0.348502 -0.349583 0.161261 0.161345 -0.694686 0.179896 0.291968 0.241866 0.242019 0.206127 0.206185 0.200236 0.200103 0.368044 0.368030 0.211831 0.211815 0.220905 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O N N C C C C C C C C -0.207481 -0.207489 -0.216939 -0.004166 -0.004161 0.001983 0.071318 0.063810 0.050756 0.161261 0.161345 -0.050135 0.179896 0.00000 -4.46137486e-01 3.43132167e-04 1.91082849e-02 1.10684064e+02 -7.15012258e-02 1.06484944e+02 1.91366539e+01 -1.73868958e-02 1.02585499e+02 -9.4073 -0.0008 -0.0007 -0.0005 4.3191 6.2814 23.5692 48.2892 65.8791 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.1595 48.2871 65.8513 104.7705 118.6926 135.6820 158.2575 207.8501 223.1332 262.1076 355.5553 355.6986 384.2515 423.3684 465.5297 474.8815 578.7765 596.3350 643.2937 688.1398 730.4634 742.5547 753.1139 780.3664 789.7592 833.9190 881.4208 906.0084 961.3770 971.2545 993.3432 1057.6186 1083.7047 1101.2580 1121.6417 1183.8519 1206.7009 1240.8996 1268.3559 1279.4837 1296.5788 1308.5091 1311.6612 1339.8837 1360.4459 1364.1440 1376.9228 1376.9882 1389.3618 1453.4033 1467.0011 1475.8927 1476.9792 1486.8914 1628.7626 1657.9345 1677.4532 2959.3864 2972.9146 2975.0824 3002.5283 3005.2981 3017.2381 3030.2055 3070.7140 3076.0946 3076.8661 3519.5417 3521.4112 8.0799 4.1970 1.5954 4.5939 2.4943 6.0397 9.3467 3.9043 1.1295 2.2909 6.5935 11.5133 3.9805 4.7468 5.8209 9.6496 3.9736 10.8225 2.8049 2.8530 1.0886 4.8210 1.4800 1.3084 1.7268 3.7734 1.7504 1.9062 1.4676 4.0711 3.1392 3.1352 3.1970 1.9346 1.5818 1.4364 1.9707 2.1637 1.3466 1.2869 1.1617 1.2481 3.1531 1.4917 1.5611 8.6060 1.4755 2.2390 1.2149 1.0855 1.0749 1.0637 1.0424 1.0825 6.8853 8.7730 5.5180 1.0584 1.0590 1.0365 1.0996 1.0639 1.0769 1.1037 1.1016 1.0993 1.1042 1.0757 1.0782 0.0023 0.0058 0.0041 0.0297 0.0207 0.0655 0.1379 0.0994 0.0331 0.0927 0.4911 0.8582 0.3463 0.5013 0.7433 1.2821 0.7843 2.2676 0.6839 0.7960 0.3422 1.5662 0.4946 0.4694 0.6346 1.5461 0.8012 0.9219 0.7992 2.2627 1.8250 2.0662 2.2122 1.3824 1.1725 1.1861 1.6907 1.9630 1.2764 1.2413 1.1506 1.2591 3.1962 1.5779 1.7023 9.4356 1.6482 2.5013 1.3817 1.3510 1.3629 1.3652 1.3397 1.4100 10.7618 14.2080 9.1482 5.4613 5.5147 5.4052 5.8406 5.6617 5.7760 5.9708 6.1199 6.1288 6.1589 7.8511 7.8774 1.1902 0.0007 0.0037 4.2089 0.0656 0.0009 9.1530 0.5726 0.1326 1.3412 15.3129 27.1001 1.6565 5.0033 27.7574 15.4878 6.0690 0.1040 0.9840 24.8486 8.5855 13.2984 0.0337 0.5124 230.2437 8.7967 0.4514 9.4619 0.7610 0.9373 2.6079 3.6543 2.9968 2.9978 1.9056 46.5896 17.1287 64.5293 0.0028 3.6516 18.8795 20.2314 264.5300 33.8534 4.2930 220.0789 11.6014 7.8930 9.0051 18.1478 0.2480 4.6990 13.3725 15.9818 347.4386 102.5606 573.9846 7.9557 51.1880 29.3410 1.0276 23.0967 5.5573 22.0772 35.6792 48.0871 48.5713 88.0266 40.3519 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.15 -0.01 0.20 -0.15 0.01 0.20 0.36 0.00 -0.19 0.12 0.00 -0.01 0.12 0.00 -0.01 -0.01 0.00 0.09 -0.01 0.00 -0.01 -0.10 0.00 -0.05 -0.10 0.00 -0.15 -0.03 0.00 0.11 -0.03 0.00 0.11 -0.20 0.00 -0.20 0.21 0.00 -0.08 0.05 0.00 0.11 0.02 0.00 -0.03 0.02 0.00 -0.03 -0.14 0.00 -0.03 -0.14 0.00 -0.03 -0.07 0.00 -0.18 -0.06 0.00 -0.18 0.15 0.00 -0.03 0.15 0.00 -0.03 -0.24 0.00 -0.18 -0.24 0.00 -0.17 -0.20 0.00 -0.27 0.18 -0.03 -0.12 -0.18 -0.03 0.12 0.00 -0.01 0.00 0.09 -0.02 -0.06 -0.09 -0.02 0.06 0.00 -0.04 0.00 0.00 -0.13 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.09 -0.03 -0.06 -0.09 -0.03 0.06 0.00 0.31 0.00 0.00 -0.02 0.00 0.00 0.02 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