Gaussian 09 GINC-KIMIK2101 CBGUSER 000145690 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 218.14729999999992 0 1 AuxInfo=1/0/N:17,16,15,14,13,11,10,12,9,8,7,6,4,3,5,1,2/E:(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,16.1,17.1/rA:24O1O1N2N2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s1s2;s3;s4s6;s3;s4s8;s6;s7;s5s10;s11s12;s8;s9;s14;s15s16;s10;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8171.inp" -scrdir="/scratch/" chk=000145690.chk nprocshared=8 mem=21GB #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 000145690 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 3 4 4 5 6 6 7 8 8 9 10 10 11 11 12 13 14 14 15 15 16 16 17 5 5 6 8 7 9 12 7 10 11 9 14 15 12 18 13 19 13 20 16 21 17 22 17 23 24 1.2551 1.2551 1.3424 1.3422 1.3425 1.3424 1.4195 1.3987 1.3933 1.3934 1.3987 1.3935 1.3934 1.3937 1.089 1.3936 1.0882 1.3868 1.0866 1.3936 1.0882 1.3937 1.0882 1.3869 1.0856 1.0856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 1 1 2 3 3 7 4 4 6 3 3 9 4 4 8 6 6 12 7 7 13 5 5 10 11 11 12 8 8 16 9 9 17 14 14 17 15 15 16 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 8 9 2 12 12 7 10 10 6 11 11 9 14 14 8 15 15 12 18 18 13 19 19 10 13 13 12 20 20 16 21 21 17 22 22 17 23 23 16 24 24 119.3579 119.351 121.9857 119.0056 119.0087 120.3199 120.4701 119.21 120.3231 120.4727 119.2042 120.3263 120.467 119.2067 120.3218 120.4747 119.2035 121.3089 117.825 120.8661 121.3129 119.8391 118.848 120.2411 120.2796 119.4792 119.4847 118.1997 122.3156 121.3156 119.8672 118.8172 121.3137 119.87 118.8163 119.479 120.1938 120.3272 119.4816 120.1914 120.327 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 6 6 9 9 7 7 1 1 2 2 3 3 10 10 3 3 7 7 4 4 6 6 3 3 14 14 3 3 9 9 4 4 8 8 6 6 18 18 7 7 19 19 5 5 10 10 8 8 21 21 9 9 22 22 14 14 23 23 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 6 6 8 8 7 7 9 9 12 12 12 12 7 7 7 7 10 10 10 10 11 11 11 11 9 9 9 9 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 17 7 10 9 14 6 11 8 15 10 13 10 13 4 11 4 11 12 18 12 18 13 19 13 19 4 15 4 15 16 21 16 21 17 22 17 22 5 13 5 13 12 20 12 20 11 20 11 20 17 23 17 23 16 24 16 24 15 24 15 24 0.0044 179.9995 0.0098 -179.9957 0.0093 -179.9951 0.0049 -179.9999 -179.9263 0.0074 0.0409 179.9746 -0.0144 179.99 179.9905 -0.0051 -179.9996 -0.0088 -0.0045 179.9863 -179.9856 0.0085 0.01 -179.9959 -0.0148 179.9899 179.9906 -0.0047 -179.9946 0.0053 0.0 179.9999 -179.9905 0.0048 0.0048 -179.9999 179.9436 0.0094 -0.0469 -179.9811 -0.0051 -179.988 -179.9993 0.0178 -179.9387 0.0435 -0.0045 179.9777 0.0048 -179.9972 -179.9951 0.0029 -0.0001 -179.9954 -179.9954 0.0093 -0.0047 179.9906 179.9973 -0.0074 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 137 144 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 24 24 24 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= 6786 NPrTT= 35889 LenC2= 6013 LenP2D= 20717. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 3.34D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 137 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01434 0.01989 0.02171 0.02174 0.02174 0.02174 0.02174 0.02175 0.02175 0.02180 0.02198 0.02200 0.02209 0.02212 0.02213 0.02230 0.02231 0.02239 0.02289 0.02454 0.09668 0.11190 0.15847 0.16000 0.16000 0.16001 0.16003 0.16045 0.21820 0.22002 0.22588 0.22833 0.24039 0.24483 0.24784 0.24939 0.25000 0.25000 0.25173 0.27095 0.33438 0.34930 0.35020 0.35022 0.35059 0.35229 0.35330 0.35643 0.38067 0.38912 0.42614 0.42703 0.45283 0.45533 0.45985 0.46705 0.46725 0.46761 0.47105 0.47670 0.52738 0.54858 0.56005 0.56722 0.76978 0.81391 RFO step: Lambda=-8.24767687D-07. 1 2 0.00025001 0.00000011 0.00000106 0.00000105 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 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 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 2.44159 2.43773 2.59270 2.58830 2.58860 2.59246 2.80912 2.76786 2.70734 2.71780 2.77462 2.71577 2.71302 2.62711 2.06469 2.62214 2.06677 2.71556 2.06444 2.62894 2.06751 2.63039 2.06747 2.72342 2.06939 2.06961 2.03504 2.03684 2.16659 2.05201 2.06459 2.12646 2.07213 2.08459 2.12225 2.08213 2.07880 2.12259 2.08008 2.08051 2.12318 2.08121 2.07879 2.07177 2.09017 2.12125 2.10658 2.05241 2.12420 2.07336 2.06391 2.14592 2.07872 2.13269 2.07178 2.09433 2.05476 2.13409 2.09469 2.05534 2.13316 2.10807 2.09517 2.07994 2.10997 2.09400 2.07922 0.00000 3.14159 0.00000 3.14159 0.00000 -3.14158 0.00000 -3.14159 -3.14086 0.00069 -0.00046 3.14109 0.00000 3.14158 -3.14159 -0.00001 3.14159 0.00002 -0.00001 -3.14157 3.14159 -0.00001 0.00001 -3.14159 0.00000 3.14159 -3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 3.14158 0.00003 -0.00004 -3.14159 0.00001 -3.14158 -3.14157 0.00002 -3.14158 0.00001 -0.00003 3.14156 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 -0.00015 -0.00018 0.00006 0.00009 0.00018 0.00009 0.00027 -0.00005 0.00013 0.00014 -0.00003 0.00014 0.00015 -0.00007 0.00003 0.00000 0.00000 0.00004 0.00004 0.00000 0.00000 0.00000 0.00000 0.00018 0.00004 0.00003 -0.00001 -0.00003 0.00027 -0.00012 -0.00015 0.00002 -0.00002 -0.00001 -0.00001 -0.00003 0.00004 0.00001 -0.00004 0.00002 0.00001 -0.00003 0.00002 -0.00006 0.00004 0.00002 -0.00004 0.00000 0.00004 -0.00007 -0.00003 0.00010 -0.00003 0.00001 0.00002 -0.00003 0.00002 0.00001 -0.00003 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00006 0.00006 0.00006 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 0.00008 0.00019 0.00011 0.00008 0.00010 0.00047 -0.00006 0.00013 0.00019 -0.00008 0.00017 0.00016 -0.00023 -0.00005 -0.00021 0.00001 0.00010 -0.00003 -0.00020 -0.00001 -0.00021 -0.00001 0.00012 -0.00003 -0.00003 -0.00012 -0.00008 0.00030 -0.00005 -0.00026 0.00003 0.00005 -0.00008 0.00006 -0.00017 0.00011 0.00007 0.00000 -0.00007 0.00004 -0.00001 -0.00003 -0.00022 0.00006 0.00016 0.00006 -0.00051 0.00045 -0.00016 -0.00031 0.00047 -0.00033 0.00081 -0.00048 0.00007 -0.00048 0.00041 0.00006 -0.00045 0.00039 -0.00001 0.00031 -0.00030 -0.00002 0.00030 -0.00028 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00062 -0.00063 0.00062 0.00062 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00002 0.00002 0.00000 0.00002 -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 -0.00033 -0.00034 -0.00003 0.00005 0.00026 0.00006 0.00055 -0.00020 0.00019 0.00019 -0.00017 0.00020 0.00022 -0.00003 0.00012 0.00011 0.00000 0.00003 0.00012 0.00009 0.00002 0.00009 0.00002 0.00034 0.00012 0.00012 -0.00005 -0.00008 0.00066 -0.00036 -0.00030 0.00008 -0.00012 0.00003 -0.00003 -0.00012 0.00015 0.00004 -0.00019 0.00015 0.00003 -0.00014 0.00010 -0.00014 0.00015 -0.00001 -0.00020 0.00016 0.00004 -0.00016 0.00003 0.00013 0.00003 -0.00036 0.00033 -0.00019 0.00034 -0.00016 -0.00016 0.00029 -0.00013 0.00005 -0.00015 0.00010 0.00004 -0.00013 0.00008 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00007 -0.00002 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 0.00004 0.00000 0.00000 -0.00002 0.00000 -0.00003 -0.00003 -0.00001 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00020 -0.00026 0.00016 0.00016 0.00034 0.00016 0.00102 -0.00026 0.00032 0.00037 -0.00024 0.00038 0.00038 -0.00026 0.00007 -0.00010 0.00001 0.00013 0.00009 -0.00011 0.00001 -0.00011 0.00001 0.00046 0.00009 0.00009 -0.00016 -0.00016 0.00097 -0.00041 -0.00056 0.00011 -0.00006 -0.00005 0.00003 -0.00029 0.00026 0.00010 -0.00019 0.00008 0.00008 -0.00015 0.00007 -0.00036 0.00021 0.00015 -0.00014 -0.00035 0.00049 -0.00032 -0.00028 0.00059 -0.00030 0.00045 -0.00014 -0.00012 -0.00014 0.00026 -0.00010 -0.00016 0.00027 0.00004 0.00016 -0.00020 0.00003 0.00018 -0.00020 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00069 -0.00065 0.00059 0.00063 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00003 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.44139 2.43747 2.59287 2.58846 2.58894 2.59262 2.81015 2.76759 2.70766 2.71818 2.77438 2.71615 2.71340 2.62685 2.06476 2.62204 2.06678 2.71569 2.06453 2.62883 2.06752 2.63028 2.06748 2.72388 2.06948 2.06969 2.03487 2.03668 2.16756 2.05160 2.06403 2.12658 2.07207 2.08454 2.12228 2.08184 2.07907 2.12270 2.07989 2.08060 2.12326 2.08106 2.07886 2.07140 2.09038 2.12140 2.10644 2.05206 2.12469 2.07304 2.06363 2.14651 2.07841 2.13314 2.07164 2.09422 2.05462 2.13435 2.09458 2.05518 2.13343 2.10811 2.09533 2.07975 2.11000 2.09418 2.07901 0.00000 -3.14159 0.00000 -3.14159 0.00000 -3.14159 0.00000 3.14159 -3.14155 0.00004 0.00013 -3.14147 0.00000 3.14159 3.14159 0.00000 -3.14159 0.00001 0.00000 -3.14158 3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 -0.00001 3.14159 0.00001 -3.14158 -3.14159 0.00001 -3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000268 0.000060 0.001028 0.000250 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.016271e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 3 4 4 5 6 6 7 8 8 9 10 10 11 11 12 13 14 14 15 15 16 16 17 5 5 6 8 7 9 12 7 10 11 9 14 15 12 18 13 19 13 20 16 21 17 22 17 23 24 1.292 1.29 1.372 1.3697 1.3698 1.3719 1.4865 1.4647 1.4327 1.4382 1.4683 1.4371 1.4357 1.3902 1.0926 1.3876 1.0937 1.437 1.0925 1.3912 1.0941 1.3919 1.0941 1.4412 1.0951 1.0952 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0003|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 6 7 1 1 2 3 3 7 4 4 6 3 3 9 4 4 8 6 6 12 7 7 13 5 5 10 11 11 12 8 8 16 9 9 17 14 14 17 15 15 16 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 8 9 2 12 12 7 10 10 6 11 11 9 14 14 8 15 15 12 18 18 13 19 19 10 13 13 12 20 20 16 21 21 17 22 22 17 23 23 16 24 24 116.599 116.7024 124.1363 117.5713 118.2923 121.8374 118.7245 119.4381 121.5961 119.2972 119.1067 121.6157 119.1797 119.2047 121.6495 119.2445 119.106 118.7034 119.7579 121.5387 120.6982 117.5943 121.7074 118.7947 118.2534 122.952 119.1016 122.1942 118.7042 119.9965 117.729 122.2745 120.0168 117.7621 122.221 120.7836 120.0444 119.172 120.8923 119.9774 119.1303 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-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 = -0.0001|-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 = 0.0|-DE/DX = 0.0|-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 8 8 6 6 9 9 7 7 1 1 2 2 3 3 10 10 3 3 7 7 4 4 6 6 3 3 14 14 3 3 9 9 4 4 8 8 6 6 18 18 7 7 19 19 5 5 10 10 8 8 21 21 9 9 22 22 14 14 23 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 6 6 8 8 7 7 9 9 12 12 12 12 7 7 7 7 10 10 10 10 11 11 11 11 9 9 9 9 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 17 17 17 7 10 9 14 6 11 8 15 10 13 10 13 4 11 4 11 12 18 12 18 13 19 13 19 4 15 4 15 16 21 16 21 17 22 17 22 5 13 5 13 12 20 12 20 11 20 11 20 17 23 17 23 16 24 16 24 15 24 15 0.0 -180.0004 0.0001 -180.0002 0.0002 -179.9991 -0.0001 180.0001 -179.9581 0.0395 -0.0266 -180.029 -0.0002 179.9991 180.0002 -0.0005 -180.0003 0.0014 -0.0006 -179.999 179.9997 -0.0006 0.0004 180.0001 -0.0001 -180.0003 180.0003 0.0 180.0002 0.0001 -0.0001 179.9998 -180.0001 -0.0003 0.0001 180.0 179.9993 0.0019 -0.0024 180.0002 0.0007 -179.9995 -179.9989 0.0009 -179.9994 0.0008 -0.0019 179.9983 0.0001 180.0 180.0001 0.0001 -0.0001 179.9999 -180.0 0.0 0.0 -180.0 -179.9999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.14729999999992 AuxInfo=1/0/N:17,16,15,14,13,11,10,12,9,8,7,6,4,3,5,1,2/E:(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,16.1,17.1/rA:24O1O1N2N2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s1s2;s3;s4s6;s3;s4s8;s6;s7;s5s10;s11s12;s8;s9;s14;s15s16;s10;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.195292 0.000000 5.924443 4.956224 0.000000 6.271321 6.263999 2.754167 0.000000 1.255090 1.255080 4.814157 5.562188 0.000000 4.734735 4.125247 1.342437 2.377926 3.723503 0.000000 4.956426 4.946672 2.377871 1.342456 4.219751 1.398695 0.000000 7.052005 6.261041 1.342233 2.377896 6.014684 2.317435 2.706844 0.000000 7.202812 6.830349 2.377786 1.342423 6.333983 2.706880 2.317534 1.398710 0.000000 3.570802 2.732109 2.374969 3.638443 2.439265 1.393328 2.408283 3.598400 4.099702 0.000000 4.121508 4.707476 3.638380 2.375040 3.704501 2.408236 1.393357 4.099690 3.598586 2.758508 0.000000 2.306058 2.306085 3.652748 4.142729 1.419473 2.429394 2.800307 4.746825 4.947013 1.393697 2.401556 0.000000 2.729121 3.564595 4.142631 3.652711 2.433739 2.800228 2.429349 4.946879 4.746879 2.401605 1.393563 1.386758 0.000000 8.290522 7.275417 2.374889 3.638529 7.189000 3.598560 4.099816 1.393480 2.408386 4.749856 5.492921 6.002427 6.313036 0.000000 8.542387 8.223779 3.638325 2.375114 7.710893 4.099814 3.598692 2.408317 1.393446 5.492894 4.750152 6.313181 6.002553 2.758554 0.000000 9.481464 8.602988 3.652595 4.142867 8.432564 4.746940 4.947140 2.429509 2.800478 6.002362 6.313218 7.176324 7.309108 1.393586 2.401718 0.000000 9.593224 9.022280 4.142585 3.652883 8.661285 4.947074 4.747069 2.800386 2.429540 6.313065 6.002647 7.309165 7.176407 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0.96433 0.74763 -0.03924 0.17486 0.21664 1.17427 0.81391 0.77172 0.29958 0.82920 0.95302 0.84726 -0.09655 -0.25436 0.22336 1.17433 0.81402 0.75491 0.55610 0.96411 0.92903 0.74577 0.16926 0.08629 0.21589 1.17435 0.81397 0.75707 0.54805 0.92462 0.96096 0.74818 -0.00385 0.19509 0.21470 1.17434 0.81398 0.75654 0.54770 0.92130 0.96291 0.75130 0.01809 0.17426 0.21644 1.17438 0.81408 0.75966 0.52148 0.94654 0.93807 0.74094 0.07947 0.01239 0.23344 1.17439 0.81408 0.76037 0.52193 0.95597 0.93048 0.73689 0.12955 -0.03785 0.23222 0.50505 0.17511 0.51323 0.21280 0.50957 0.19179 0.51427 0.21359 0.51439 0.21508 0.51830 0.23075 0.51837 0.23090 6.3104 1.4326 0.0015 6.4710 -101.5787 -95.7107 -97.1391 -9.9867 -0.0137 0.0005 -3.4358 2.4321 1.0037 -9.9867 -0.0137 0.0005 253.1173 8.8239 0.0001 13.0108 20.2270 0.0572 -16.2451 -2.1851 -0.0036 0.0041 -5481.3999 -829.6216 -98.5472 -127.3862 -0.4063 -68.8941 -0.0064 0.0287 0.0002 -986.8082 -912.2964 -172.6796 0.0162 -0.0076 14.0287 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.14729999999992 AuxInfo=1/0/N:17,16,15,14,13,11,10,12,9,8,7,6,4,3,5,1,2/E:(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,16.1,17.1/rA:24O1O1N2N2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s1s2;s3;s4s6;s3;s4s8;s6;s7;s5s10;s11s12;s8;s9;s14;s15s16;s10;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.281232 0.000000 6.016842 5.027777 0.000000 6.357566 6.409965 2.906122 0.000000 1.292032 1.289992 4.889862 5.676570 0.000000 4.806806 4.200988 1.372000 2.474697 3.789227 0.000000 5.023153 5.061533 2.479477 1.369830 4.307068 1.464686 0.000000 7.139435 6.350281 1.369671 2.480261 6.096253 2.332631 2.757968 0.000000 7.287507 6.951097 2.477953 1.371871 6.431841 2.753767 2.333957 1.468266 0.000000 3.629337 2.768792 2.413346 3.763179 2.476538 1.432661 2.502094 3.647584 4.185446 0.000000 4.154604 4.818666 3.769289 2.423416 3.779810 2.502619 1.438200 4.194750 3.658670 2.868422 0.000000 2.378454 2.385709 3.672159 4.190455 1.486524 2.428643 2.820770 4.761223 4.972997 1.390204 2.435147 0.000000 2.767410 3.672393 4.232230 3.692729 2.509412 2.860370 2.455885 5.010002 4.789842 2.484142 1.387576 1.437013 0.000000 8.423669 7.398385 2.420888 3.770367 7.310650 3.655863 4.193807 1.437124 2.506047 4.834113 5.631278 6.060090 6.422037 0.000000 8.667258 8.386677 3.765786 2.422309 7.851642 4.188144 3.655446 2.503533 1.435670 5.620394 4.845544 6.382957 6.084359 2.867831 0.000000 9.588852 8.712997 3.688586 4.221841 8.535101 4.782050 5.000722 2.449444 2.850085 6.070950 6.414058 7.210564 7.384575 1.391176 2.464625 0.000000 9.696829 9.151339 4.216802 3.690968 8.772748 4.995981 4.783024 2.847258 2.449089 6.401572 6.082441 7.348679 7.238898 2.462636 1.391942 1.441173 0.000000 3.984335 2.454214 2.646611 4.657479 2.703376 2.190911 3.494079 4.008247 4.846391 1.092585 3.960978 2.171503 3.477481 4.960884 6.252774 6.298165 6.851257 0.000000 4.835328 5.799799 4.645305 2.624809 4.678270 3.481258 2.172964 4.830340 3.988924 3.961766 1.093688 3.444032 2.171807 6.237863 4.940442 6.834879 6.278550 5.054351 0.000000 2.403939 3.971015 5.323014 4.595482 2.688424 3.951567 3.461411 6.087390 5.780534 3.449858 2.175798 2.183218 1.092454 7.505827 7.015355 8.439281 8.223964 4.349482 2.544455 0.000000 8.557491 7.260114 2.623846 4.647193 7.364686 3.988021 4.830198 2.173824 3.485999 4.928960 6.237873 6.259941 6.844403 1.094079 3.961647 2.181251 3.469800 4.811044 6.964472 7.936735 0.000000 8.978445 8.958027 4.643707 2.625491 8.290691 4.825214 3.987523 3.484216 2.172874 6.229747 4.942161 6.804382 6.279536 3.961671 1.094057 3.471005 2.181376 6.979101 4.792012 7.104435 5.055304 0.000000 10.558432 9.550057 4.576306 5.316444 9.463566 5.762519 6.075465 3.445570 3.944853 6.987679 7.496269 8.185656 8.434018 2.158712 3.443729 1.095073 2.194240 7.105072 7.929869 9.498098 2.523762 4.364508 0.000000 10.729085 10.239092 5.311548 4.577877 9.834881 6.070509 5.762691 3.942168 3.444638 7.483941 6.999099 8.397074 8.211681 3.441894 2.158782 2.193878 1.095190 7.946338 7.084618 9.163909 4.363739 2.522604 2.508084 0.000000 1.5703532 0.2358977 0.2050893 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= 177 177 177 177 177 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 6786 NPrTT= 35889 LenC2= 5974 LenP2D= 20515. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 4.07D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 176 176 176 176 176 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -774.774273783328 -774.881520706286 -0.107246922958 -775.045298013282 -0.163777306996 -775.032029288530 0.013268724752 -775.023405968506 0.008623320024 -775.082633487147 -0.059227518641 -775.085251803176 -0.002618316028 -775.085349589328 -0.000097786152 -775.085387993106 -0.000038403778 -775.085390700902 -0.000002707796 -775.085478361317 -0.000087660414 -775.085477469233 0.000000892084 -775.085478609646 -0.000001140413 -775.085478601995 0.000000007650 -775.085478659951 -0.000000057956 -775.085478664483 -0.000000004532 -775.085478666829 -0.000000002346 -775.085478666868 -0.000000000039 -775.085478666880 -0.000000000011 -775.085478667 19 7.731126916205e+02 -3.961333330956e+03 1.336296406131e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148137172. IVT= 122742 IEndB= 122742 NGot= 2818572288 MDV= 2673600837 LenX= 2673600837 LenY= 2673566540 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.48270338e+00 5.63620009e-01 5.99103138e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.033314740 0.039411609 -0.000018572 0.000004026 -0.050750567 0.000031905 -0.007043018 -0.041090838 0.000001512 0.005057359 0.040491141 -0.000008954 -0.003870522 -0.006100505 -0.000019524 0.001818030 -0.016160465 0.000010725 0.014397719 0.020634979 0.000005115 -0.011949258 -0.021540341 0.000010603 -0.003364261 0.023824136 -0.000007940 -0.028285027 -0.026190698 0.000025701 -0.031114196 0.022798140 0.000019233 0.035764347 -0.017984227 -0.000031801 0.011312777 0.043646224 -0.000016334 0.029263600 -0.030826164 -0.000009379 0.036143152 0.020152333 -0.000005139 -0.010722940 -0.033511332 0.000001134 -0.000077967 0.034747916 0.000008931 -0.002453275 -0.002899921 0.000000806 0.003930320 0.002985850 -0.000003403 -0.006343717 -0.001443079 0.000007612 -0.004863001 -0.003496101 -0.000000145 -0.003633483 0.004793839 0.000002926 0.003995042 -0.004893054 0.000000491 0.005349033 0.003401126 -0.000005503 0.050750567 0.018098664 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -775.113609729978 -775.114716622764 -0.001106892787 -775.114631675033 0.000084947731 -775.114725952511 -0.000094277478 -775.114735804838 -0.000009852328 -775.114742032933 -0.000006228095 -775.114796216051 -0.000054183117 -775.114796095006 0.000000121045 -775.114796280556 -0.000000185550 -775.114796368293 -0.000000087737 -775.114796396909 -0.000000028616 -775.114796402270 -0.000000005361 -775.114796402416 -0.000000000146 -775.114796402468 -0.000000000052 -775.114796402 14 7.715990765442e+02 -3.915734901482e+03 1.314534496074e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148137172. IVT= 122742 IEndB= 122742 NGot= 2818572288 MDV= 2673600837 LenX= 2673600837 LenY= 2673566540 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= 17020 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.808668 -18.807951 -14.218987 -14.040458 -14.038304 -9.991546 -9.982843 -9.981305 -9.978527 -9.978116 -9.952492 -9.949478 -9.943681 -9.943611 -9.942707 -9.937106 -9.936786 -1.117627 -0.962376 -0.928584 -0.864709 -0.826728 -0.796413 -0.743578 -0.725302 -0.703264 -0.675363 -0.632001 -0.599552 -0.580162 -0.567757 -0.531254 -0.520367 -0.490195 -0.476791 -0.476140 -0.463690 -0.452455 -0.439990 -0.422369 -0.420814 -0.416921 -0.412364 -0.396205 -0.365142 -0.363057 -0.348448 -0.343954 -0.339799 -0.318013 -0.277206 -0.272291 -0.269661 -0.264142 -0.264065 -0.246175 -0.231350 -0.222754 -0.157175 -0.132089 -0.079751 -0.064583 -0.048912 -0.016332 0.048024 0.061975 0.080548 0.100654 0.105095 0.110025 0.119684 0.121279 0.127606 0.132632 0.142281 0.147543 0.162861 0.171305 0.187610 0.198185 0.203731 0.212028 0.226980 0.231310 0.251560 0.254067 0.263937 0.270834 0.285740 0.290468 0.292256 0.298337 0.301085 0.306578 0.310766 0.319094 0.322689 0.331885 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6PX 6PY 6PZ 3 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 1.13277 0.85881 0.99229 0.93008 1.10442 1.14477 1.03443 0.30595 0.32832 0.36958 1.13277 0.85881 0.99251 0.92922 1.36743 0.87911 1.03786 0.44658 0.18446 0.36740 1.15983 0.83015 0.89286 0.79370 0.93530 1.15851 0.80299 -0.11541 0.27126 0.26960 1.15982 0.83016 0.89166 0.79212 0.93305 1.15789 0.80927 -0.11456 0.25984 0.27277 1.15967 0.83046 0.89472 0.64763 0.99692 0.94951 0.96150 0.16389 0.06128 0.31226 1.17435 0.81389 0.76634 0.39064 0.90910 0.89536 0.78466 -0.10657 0.04019 0.22229 1.17438 0.81389 0.76984 0.38976 0.89623 0.91251 0.77223 -0.04845 0.07798 0.21386 1.17438 0.81390 0.77042 0.38556 0.89348 0.91378 0.77280 -0.03820 0.04877 0.21599 1.17439 0.81390 0.77102 0.38561 0.91662 0.89213 0.76891 -0.08949 0.08813 0.21485 1.17438 0.81391 0.75662 0.60929 0.91190 0.97658 0.72580 0.15891 0.16965 0.19029 1.17439 0.81400 0.75564 0.57279 0.91306 0.95431 0.74463 -0.02582 0.16487 0.22187 1.17441 0.81395 0.76994 0.37315 0.79864 0.93482 0.83373 -0.09648 -0.24710 0.23039 1.17438 0.81405 0.75569 0.56579 0.96485 0.90566 0.74437 0.14339 0.07471 0.22071 1.17440 0.81401 0.75766 0.55551 0.91451 0.94988 0.74541 0.00523 0.18001 0.22186 1.17439 0.81402 0.75710 0.55558 0.90649 0.95704 0.74829 0.02994 0.15709 0.22352 1.17443 0.81413 0.75894 0.53925 0.94251 0.91777 0.73697 0.07677 0.01386 0.23853 1.17444 0.81413 0.75960 0.54004 0.95059 0.91120 0.73301 0.12583 -0.03559 0.23737 0.50176 0.18102 0.50974 0.21730 0.50558 0.20126 0.51050 0.21889 0.51064 0.22011 0.51405 0.24359 0.51410 0.24397 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 O O N N N C C C C C C C C C C C C H H H H H H H -0.201422 -0.196143 0.001207 0.007984 0.022173 0.109735 0.027775 0.049126 0.063949 -0.487319 -0.289732 0.414532 -0.363612 -0.318467 -0.323474 -0.213174 -0.210624 0.317224 0.272959 0.293153 0.270607 0.269247 0.242366 0.241928 0.00000 2.46524276e+00 5.39593356e-01 4.15432861e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.2660 1.3715 0.0011 6.4144 -101.5828 -95.1755 -98.4501 -9.6153 -0.0072 -0.0004 -3.1800 3.2273 -0.0473 -9.6153 -0.0072 -0.0004 255.1196 8.1610 0.0067 13.8977 20.0389 0.0258 -16.6151 -2.3328 0.0024 0.0008 -5615.0052 -880.8941 -101.2283 -130.3840 -0.1426 -69.2805 0.0030 0.0563 0.0051 -1014.6994 -944.1028 -183.8332 -0.0086 0.0091 13.9356 0 -775.1147964 8.434E-9 1.328E-4 -2.3642805,2.399417,-0.0351366,-7.1487405,-0.0053417,-0.0002953 C01 [X(C12H7N3O2)] 2.4652428 0.5395934 0.0004154 @ 0.000216663 0.000020939 0.000053653 0.000192245 0.000161575 0.000053878 -0.000039617 -0.000114057 -0.000001041 0.000107977 0.000166582 -0.000000099 -0.000660491 -0.000269513 -0.000151959 0.000102641 0.000184036 -0.000005048 -0.000107922 -0.000247346 -0.000000381 -0.000010571 0.000204622 0.000001437 -0.000081547 -0.000188005 0.000000686 -0.000199806 -0.000072831 0.000009631 -0.000109414 0.000129354 -0.000000880 0.000422663 0.000073244 0.000034951 -0.000023936 0.000016641 0.000007236 0.000089646 -0.000137429 -0.000000020 0.000137802 0.000086944 -0.000000491 -0.000062849 -0.000140788 -0.000000020 -0.000016231 0.000151739 -0.000000004 -0.000017562 -0.000030795 -0.000000282 0.000020492 -0.000002351 -0.000000843 -0.000025656 0.000029480 -0.000000443 0.000001335 -0.000003245 -0.000000043 0.000001513 0.000000663 0.000000056 0.000028529 -0.000024005 -0.000000040 0.000034095 0.000004543 0.000000065 218.14729999999992 AuxInfo=1/0/N:17,16,15,14,13,11,10,12,9,8,7,6,4,3,5,1,2/E:(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,16.1,17.1/rA:24O1O1N2N2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s1s2;s3;s4s6;s3;s4s8;s6;s7;s5s10;s11s12;s8;s9;s14;s15s16;s10;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000145690 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C12H7N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 218.14729999999992 0 1 AuxInfo=1/0/N:17,16,15,14,13,11,10,12,9,8,7,6,4,3,5,1,2/E:(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,16.1,17.1/rA:24O1O1N2N2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s1s2;s3;s4s6;s3;s4s8;s6;s7;s5s10;s11s12;s8;s9;s14;s15s16;s10;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15607.inp" -scrdir="/scratch/" chk=000145690-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 000145690 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000659 0.000132 0.001140 0.000341 0.000450 0.000300 0.001800 0.001200 NO YES YES YES -1.005022e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1054.4864867027 184 436 184 58 58 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 24 24 24 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 0 218.14729999999992 AuxInfo=1/0/N:17,16,15,14,13,11,10,12,9,8,7,6,4,3,5,1,2/E:(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,16.1,17.1/rA:24O1O1N2N2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s1s2;s3;s4s6;s3;s4s8;s6;s7;s5s10;s11s12;s8;s9;s14;s15s16;s10;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.281232 0.000000 6.016842 5.027777 0.000000 6.357565 6.409965 2.906122 0.000000 1.292032 1.289992 4.889862 5.676570 0.000000 4.806806 4.200989 1.371999 2.474697 3.789228 0.000000 5.023153 5.061534 2.479477 1.369830 4.307068 1.464686 0.000000 7.139435 6.350282 1.369671 2.480261 6.096253 2.332631 2.757968 0.000000 7.287507 6.951097 2.477953 1.371871 6.431842 2.753766 2.333957 1.468265 0.000000 3.629338 2.768792 2.413345 3.763179 2.476539 1.432661 2.502094 3.647584 4.185445 0.000000 4.154605 4.818667 3.769289 2.423415 3.779811 2.502619 1.438200 4.194750 3.658670 2.868423 0.000000 2.378454 2.385710 3.672158 4.190455 1.486525 2.428643 2.820769 4.761223 4.972997 1.390205 2.435147 0.000000 2.767410 3.672394 4.232229 3.692729 2.509412 2.860370 2.455885 5.010002 4.789842 2.484142 1.387576 1.437013 0.000000 8.423669 7.398385 2.420889 3.770368 7.310651 3.655863 4.193807 1.437124 2.506048 4.834113 5.631278 6.060091 6.422037 0.000000 8.667258 8.386677 3.765786 2.422309 7.851642 4.188143 3.655446 2.503532 1.435670 5.620394 4.845544 6.382957 6.084359 2.867831 0.000000 9.588852 8.712998 3.688587 4.221842 8.535102 4.782050 5.000722 2.449444 2.850085 6.070950 6.414058 7.210564 7.384575 1.391175 2.464625 0.000000 9.696830 9.151339 4.216803 3.690969 8.772748 4.995982 4.783025 2.847258 2.449089 6.401572 6.082441 7.348680 7.238898 2.462636 1.391942 1.441173 0.000000 3.984335 2.454214 2.646611 4.657479 2.703376 2.190911 3.494079 4.008247 4.846390 1.092585 3.960978 2.171503 3.477482 4.960884 6.252774 6.298165 6.851258 0.000000 4.835328 5.799799 4.645305 2.624810 4.678270 3.481258 2.172964 4.830341 3.988925 3.961767 1.093688 3.444032 2.171806 6.237864 4.940442 6.834880 6.278550 5.054352 0.000000 2.403939 3.971016 5.323014 4.595482 2.688424 3.951568 3.461411 6.087391 5.780534 3.449859 2.175799 2.183218 1.092454 7.505828 7.015355 8.439281 8.223964 4.349482 2.544455 0.000000 8.557492 7.260114 2.623846 4.647193 7.364687 3.988021 4.830199 2.173824 3.485999 4.928960 6.237874 6.259942 6.844403 1.094079 3.961647 2.181252 3.469800 4.811045 6.964473 7.936736 0.000000 8.978445 8.958027 4.643707 2.625491 8.290691 4.825213 3.987523 3.484215 2.172874 6.229746 4.942161 6.804382 6.279535 3.961671 1.094057 3.471005 2.181376 6.979101 4.792012 7.104436 5.055304 0.000000 10.558432 9.550057 4.576306 5.316444 9.463566 5.762519 6.075465 3.445570 3.944853 6.987679 7.496269 8.185655 8.434018 2.158711 3.443728 1.095072 2.194239 7.105072 7.929868 9.498098 2.523761 4.364507 0.000000 10.729085 10.239093 5.311549 4.577877 9.834882 6.070508 5.762692 3.942168 3.444639 7.483941 6.999099 8.397074 8.211681 3.441893 2.158782 2.193878 1.095189 7.946338 7.084619 9.163910 4.363739 2.522604 2.508083 0.000000 C12H7N3O2 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 0 218.14729999999992 AuxInfo=1/0/N:17,16,15,14,13,11,10,12,9,8,7,6,4,3,5,1,2/E:(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,16.1,17.1/rA:24O1O1N2N2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s1s2;s3;s4s6;s3;s4s8;s6;s7;s5s10;s11s12;s8;s9;s14;s15s16;s10;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.5703529 0.2358976 0.2050892 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= 6786 NPrTT= 35889 LenC2= 5974 LenP2D= 20515. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 4.07D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 176 176 176 176 176 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -774.792504072352 -774.900327413217 -0.107823340865 -775.075047500491 -0.174720087274 -775.070575002396 0.004472498096 -775.045419553685 0.025155448710 -775.111496118605 -0.066076564920 -775.114580808018 -0.003084689412 -775.114713145296 -0.000132337279 -775.114742332807 -0.000029187510 -775.114753579942 -0.000011247135 -775.114797851049 -0.000044271107 -775.114797551777 0.000000299271 -775.114798000257 -0.000000448480 -775.114797943851 0.000000056406 -775.114798067319 -0.000000123468 -775.114798076714 -0.000000009396 -775.114798077721 -0.000000001006 -775.114798077767 -0.000000000047 -775.114798077783 -0.000000000015 -775.114798078 19 7.715990578037e+02 -3.915734766184e+03 1.314534423600e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137104. IVT= 122674 IEndB= 122674 NGot= 939524096 MDV= 794552713 LenX= 794552713 LenY= 794518416 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= 17020 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148021763. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 9.74D-15 1.33D-09 XBig12= 1.42D+03 2.56D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 9.74D-15 1.33D-09 XBig12= 5.44D+02 4.40D+00. 72 vectors produced by pass 2 Test12= 9.74D-15 1.33D-09 XBig12= 1.96D+00 1.42D-01. 72 vectors produced by pass 3 Test12= 9.74D-15 1.33D-09 XBig12= 2.19D-03 5.46D-03. 69 vectors produced by pass 4 Test12= 9.74D-15 1.33D-09 XBig12= 5.26D-07 8.33D-05. 21 vectors produced by pass 5 Test12= 9.74D-15 1.33D-09 XBig12= 8.44D-11 1.42D-06. 2 vectors produced by pass 6 Test12= 9.74D-15 1.33D-09 XBig12= 2.00D-14 1.70D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 380 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 338.185 -13.906 159.207 -0.004 -0.003 57.366 754.773 -58.818 450.019 -0.007 -0.018 87.314 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1242.100S 2017-07-21T14:18:27.000+02:00 -18.80867 -18.80795 -14.21899 -14.04046 -14.03830 -9.99155 -9.98284 -9.98131 -9.97853 -9.97812 -9.95249 -9.94948 -9.94368 -9.94361 -9.94271 -9.93711 -9.93679 -1.11763 -0.96238 -0.92858 -0.86471 -0.82673 -0.79641 -0.74358 -0.72530 -0.70326 -0.67536 -0.63200 -0.59955 -0.58016 -0.56776 -0.53125 -0.52037 -0.49019 -0.47679 -0.47614 -0.46369 -0.45246 -0.43999 -0.42237 -0.42082 -0.41692 -0.41236 -0.39621 -0.36514 -0.36306 -0.34845 -0.34395 -0.33980 -0.31801 -0.27721 -0.27229 -0.26966 -0.26414 -0.26406 -0.24618 -0.23135 -0.22275 -0.15718 -0.13209 -0.07975 -0.06458 -0.04891 -0.01633 0.04802 0.06198 0.08055 0.10065 0.10509 0.11002 0.11968 0.12128 0.12761 0.13263 0.14228 0.14754 0.16286 0.17130 0.18761 0.19818 0.20373 0.21203 0.22698 0.23130 0.25155 0.25407 0.26394 0.27083 0.28574 0.29046 0.29225 0.29834 0.30109 0.30658 0.31077 0.31909 0.32269 0.33188 0.34030 0.34203 0.35680 0.35825 0.36509 0.36571 0.37454 0.38538 0.39277 0.39733 0.40945 0.41085 0.42772 0.43165 0.43230 0.44542 0.46098 0.46533 0.47391 0.50482 0.51935 0.53769 0.54069 0.55621 0.57137 0.57796 0.57920 0.58704 0.59964 0.60261 0.61727 0.64546 0.66526 0.66834 0.67565 0.69400 0.69774 0.70935 0.73058 0.75320 0.76379 0.81335 0.85153 0.88609 0.88932 0.90980 0.92095 0.93647 0.94963 0.97054 0.97689 0.98930 1.02869 1.05155 1.05787 1.08119 1.11736 1.16155 1.18178 1.20433 1.26712 1.29548 1.35092 1.41989 1.45309 1.48482 1.49570 1.54732 1.74705 22.22718 22.32420 22.51270 22.52832 22.53720 22.54257 22.60782 22.62140 22.63930 22.67381 22.73218 22.73401 31.33429 31.53173 31.54124 41.44115 41.55041 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 O O N N N C C C C C C C C C C C C H H H H H H H -0.201423 -0.196142 0.001210 0.007987 0.022173 0.109734 0.027768 0.049121 0.063948 -0.487316 -0.289731 0.414537 -0.363614 -0.318466 -0.323470 -0.213174 -0.210626 0.317224 0.272959 0.293154 0.270607 0.269247 0.242367 0.241929 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O N N N C C C C C C C C C C C C -0.201423 -0.196142 0.001210 0.007987 0.022173 0.109734 0.027768 0.049121 0.063948 -0.170093 -0.016772 0.414537 -0.070460 -0.047859 -0.054223 0.029192 0.031303 0.00000 2.46720464e+00 5.30563340e-01 4.16275375e-04 3.38184573e+02 -1.39057341e+01 1.59207117e+02 -3.81151064e-03 -3.04373002e-03 5.73655453e+01 -10.0313 -8.5184 -0.0009 -0.0007 -0.0002 3.4330 51.2961 59.4741 107.4395 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 51.2875 59.4707 107.4395 144.1656 160.7723 258.2885 259.9572 298.7796 308.4896 399.6338 429.9785 456.9767 485.7135 487.0207 512.4127 518.4298 543.6998 586.6799 598.0111 615.4610 678.7531 707.4580 718.1129 758.7862 767.7262 777.8308 805.5274 828.3782 859.4593 883.7271 889.7187 942.7666 944.8065 980.2588 1002.1461 1002.2186 1004.2953 1058.3118 1116.7591 1131.6932 1160.0959 1204.4619 1216.0134 1231.9200 1248.0013 1264.9017 1277.0453 1350.8308 1361.6238 1377.0103 1403.2196 1438.2144 1458.9894 1474.9307 1499.4191 1528.0236 1551.7872 1599.1558 1634.1891 3141.1545 3153.8974 3166.8940 3168.8423 3177.9737 3188.7624 3193.0380 12.1066 7.1148 4.4581 8.5542 6.1770 4.9729 6.7589 9.6917 6.2363 4.1256 6.1394 7.5933 4.2834 2.9997 4.2536 6.8604 7.9371 4.5314 8.7436 7.9731 7.5999 5.7046 6.7589 3.4173 10.1466 1.3069 2.5418 5.2208 1.8287 6.2556 1.7488 5.0839 1.5362 1.3441 2.1894 1.3141 1.3359 2.2796 1.6051 1.4184 1.1508 3.8546 2.1500 3.4246 3.5662 2.4860 2.4950 2.2808 3.4773 6.6918 5.7883 3.6757 3.6652 3.7611 8.5882 7.0780 8.7169 6.1874 7.0909 1.0864 1.0893 1.0897 1.0962 1.1007 1.0929 1.0967 0.0188 0.0148 0.0303 0.1047 0.0941 0.1955 0.2691 0.5097 0.3497 0.3882 0.6688 0.9343 0.5954 0.4192 0.6580 1.0864 1.3824 0.9189 1.8423 1.7794 2.0629 1.6822 2.0536 1.1592 3.5236 0.4659 0.9718 2.1108 0.7959 2.8785 0.8157 2.6623 0.8079 0.7610 1.2955 0.7777 0.7939 1.5043 1.1794 1.0703 0.9125 3.2947 1.8731 3.0622 3.2725 2.3435 2.3974 2.4521 3.7985 7.4760 6.7151 4.4796 4.5968 4.8206 11.3762 9.7369 12.3674 9.3226 11.1572 6.3157 6.3842 6.4390 6.4853 6.5499 6.5473 6.5878 0.0151 0.0428 2.6158 0.3673 5.0827 0.2350 4.9472 1.5986 0.5956 7.4572 0.1856 1.4530 0.7217 0.0296 0.0324 2.8935 5.0138 0.0566 1.0778 3.0985 11.6112 31.0191 0.0267 0.1747 46.0242 111.1286 3.2008 8.3785 32.3037 1.1360 0.2833 1.1249 24.8540 1.8531 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