Gaussian 09 GINC-KIMIK2026 CBGUSER 000196422 EM64L-G09RevD.01 31-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 337.02976999999987 0 1 AuxInfo=1/0/N:11,12,13,14,17,10,8,15,9,16,1,7,5,6,3,4,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,12.1,13.2,14.2,15.1,16.1/rA:25IOO1O1N2N2N1C3C3CC3C3C3C3C3C3CHHHHHHHH/rB:;;;;s5;s6;;s3s8;s2s9;s8;s8;s11;s12;s5s13s14;s2s4;s1s16;s10;s10;s11;s12;s13;s14;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18172.inp" -scrdir="/scratch/" chk=000196422.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000196422 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 127 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 126.9004000 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 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 2 3 4 5 5 6 8 8 8 9 10 10 11 11 12 12 13 13 14 14 16 17 17 17 10 16 9 16 6 15 7 9 11 12 10 18 19 13 20 14 21 15 22 15 23 17 24 25 2.133 1.4438 1.3893 1.2097 1.2043 1.256 1.4241 1.1337 1.4889 1.4061 1.405 1.5274 1.1068 1.1091 1.3901 1.0916 1.3948 1.0968 1.4125 1.0917 1.4063 1.0869 1.4888 1.1083 1.1098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 6 9 9 11 3 3 8 2 2 2 9 9 18 8 8 13 8 8 14 11 11 15 12 12 15 5 5 13 2 2 4 1 1 1 16 16 24 2 5 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 16 15 11 12 12 8 10 10 9 18 19 18 19 19 13 20 20 14 21 21 15 22 22 15 23 23 13 14 14 4 17 17 16 24 25 24 25 25 117.0171 124.7566 123.0466 117.4952 119.4534 122.2796 121.1685 116.5453 108.4789 102.5861 110.329 112.5073 111.8036 110.7274 120.6488 120.5953 118.7542 120.8881 119.0666 120.0451 119.2033 121.0097 119.7868 118.916 119.5004 121.5832 114.4953 124.6182 120.8865 121.8836 107.7662 130.3469 110.4869 108.0066 107.739 110.6971 112.057 107.6987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A39 A40 5 5 6 6 7 7 23 23 -1 -2 191.854 estimate D2E/DX2|estimate D2E/DX2 179.8494 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 16 16 16 10 10 6 6 11 11 12 12 9 9 12 12 9 9 11 11 3 3 3 8 8 8 8 8 20 20 8 8 21 21 11 11 22 22 12 12 23 23 2 2 2 4 4 4 2 2 2 2 2 5 5 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 10 10 10 16 16 15 15 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 9 18 19 4 17 13 14 3 10 3 10 13 20 13 20 14 21 14 21 2 18 19 2 18 19 15 22 15 22 15 23 15 23 5 14 5 14 5 13 5 13 1 24 25 1 24 25 89.2219 -151.5581 -33.5599 6.4514 -172.9507 179.1273 -0.916 -167.3146 13.6067 11.8829 -167.1958 179.7517 0.2431 0.5693 -178.9394 -179.9894 -0.1267 -0.7619 179.1007 -9.9911 -122.7697 111.8934 169.0986 56.3201 -69.0169 -0.0572 -179.8839 179.4603 -0.3663 0.4326 -179.8018 -179.4287 0.3369 179.6815 -0.2769 -0.4897 179.5519 -179.8636 0.0904 0.3759 -179.6701 -97.5632 142.8379 22.5907 83.1029 -36.4959 -156.7432 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 122 150 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= 6903 NPrTT= 35611 LenC2= 5942 LenP2D= 19799. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 187 RedAO= T EigKep= 6.42D-04 NBF= 187 NBsUse= 187 1.00D-06 EigRej= -1.00D+00 NBFU= 187 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00040 0.00195 0.00642 0.00900 0.01371 0.01681 0.01888 0.01978 0.02029 0.02055 0.02084 0.02096 0.02104 0.02134 0.03025 0.03527 0.04637 0.04856 0.06188 0.06303 0.07252 0.07607 0.11301 0.11818 0.12814 0.13717 0.15901 0.15941 0.16011 0.16020 0.16039 0.16167 0.21971 0.22193 0.22942 0.23262 0.24028 0.24610 0.24806 0.25007 0.25095 0.25241 0.25419 0.25796 0.29398 0.30068 0.32491 0.32741 0.33013 0.33317 0.33600 0.33767 0.34044 0.34614 0.34670 0.35229 0.40125 0.40795 0.41622 0.41904 0.44369 0.44869 0.45423 0.47754 0.48228 0.82805 0.89410 1.01867 1.28608 RFO step: Lambda=-5.19288466D-07. 1 2 0.00090362 0.00000045 0.00000028 0.00000022 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 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 4.19105 2.76910 2.64965 2.38423 2.35976 2.39712 2.69660 2.23958 2.82124 2.68974 2.68924 2.91849 2.08297 2.09239 2.65367 2.06884 2.64960 2.06926 2.68074 2.06667 2.69081 2.07118 2.85079 2.07273 2.07348 2.01226 2.11796 2.14574 2.06378 2.07366 2.13232 2.10098 2.04987 1.93302 1.83213 1.92191 1.94102 1.91294 1.92168 2.10730 2.10866 2.06722 2.11330 2.05906 2.11082 2.08913 2.11928 2.07477 2.08288 2.09934 2.10097 2.01777 2.16531 2.10010 2.15734 1.92222 2.20357 1.93041 1.83370 1.84085 1.92911 1.95467 1.96926 3.33311 3.14134 1.38799 -2.79863 -0.73072 0.09991 -3.05277 3.13908 -0.00155 -3.12402 0.01272 0.01379 -3.13266 3.13987 0.00283 0.00208 -3.13496 -3.13986 -0.00060 -0.00189 3.13737 -0.09104 -2.12128 2.03295 3.05531 1.02507 -1.10388 -0.00078 -3.13970 3.13637 -0.00256 0.00039 3.14092 -3.13879 0.00173 -3.14142 -0.00076 -0.00243 3.13824 3.14153 0.00095 0.00101 -3.13957 -1.50915 2.75068 0.53878 1.62099 -0.40236 -2.61427 0.00002 -0.00001 -0.00001 -0.00007 0.00001 0.00000 -0.00002 -0.00012 0.00003 0.00001 0.00000 0.00003 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00004 -0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00001 0.00001 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00004 -0.00001 -0.00002 0.00003 0.00000 -0.00002 0.00000 0.00006 0.00003 0.00004 0.00005 0.00001 0.00001 0.00000 0.00001 0.00003 0.00002 0.00003 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00005 0.00005 0.00003 0.00001 0.00001 -0.00009 0.00000 -0.00004 -0.00008 -0.00002 -0.00002 -0.00003 -0.00012 0.00006 0.00002 -0.00001 0.00009 0.00001 -0.00002 0.00001 0.00001 0.00003 0.00000 0.00003 0.00000 0.00000 0.00001 0.00005 0.00000 0.00002 -0.00008 -0.00001 0.00004 -0.00004 0.00000 0.00001 0.00005 -0.00006 0.00006 -0.00004 0.00007 -0.00013 0.00011 -0.00008 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00003 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00003 0.00002 -0.00001 -0.00001 0.00001 -0.00003 0.00003 0.00000 0.00001 0.00002 0.00006 0.00004 -0.00013 0.00041 0.00000 -0.00073 -0.00087 -0.00096 0.00013 0.00041 0.00007 0.00002 -0.00043 -0.00114 -0.00029 -0.00101 0.00013 0.00009 0.00000 -0.00005 -0.00008 -0.00002 0.00004 0.00010 0.00080 0.00089 0.00100 0.00151 0.00160 0.00171 -0.00003 -0.00008 0.00001 -0.00003 -0.00005 -0.00006 -0.00011 -0.00013 -0.00003 0.00003 0.00002 0.00007 0.00007 0.00002 0.00008 0.00003 0.00009 0.00005 0.00014 0.00038 0.00033 0.00042 -0.00003 -0.00001 -0.00003 -0.00003 0.00001 0.00001 -0.00002 0.00000 0.00005 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00003 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00007 0.00002 0.00000 0.00013 -0.00010 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00003 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00007 -0.00008 0.00008 0.00005 0.00012 -0.00016 0.00000 -0.00007 -0.00056 0.00008 0.00019 0.00032 0.00036 -0.00015 -0.00031 -0.00010 -0.00014 -0.00033 0.00040 -0.00045 0.00028 -0.00015 -0.00011 -0.00003 0.00001 0.00015 0.00010 0.00004 -0.00002 0.00003 -0.00003 -0.00008 -0.00069 -0.00074 -0.00080 -0.00002 0.00004 -0.00006 0.00000 0.00000 -0.00003 0.00006 0.00003 0.00003 0.00007 -0.00003 0.00001 -0.00002 -0.00006 0.00001 -0.00003 0.00034 0.00033 0.00055 0.00017 0.00016 0.00038 -0.00012 -0.00001 -0.00006 -0.00011 -0.00001 -0.00001 -0.00006 -0.00012 0.00011 0.00002 -0.00002 0.00012 0.00000 -0.00001 0.00001 0.00001 0.00005 0.00000 0.00003 0.00000 -0.00001 0.00001 0.00006 -0.00001 0.00005 -0.00007 0.00000 0.00004 -0.00005 0.00000 0.00001 0.00007 -0.00008 -0.00001 -0.00002 0.00007 0.00000 0.00001 -0.00005 0.00000 -0.00001 0.00001 0.00000 0.00006 -0.00006 0.00001 0.00000 -0.00001 0.00001 -0.00004 0.00004 0.00001 0.00000 -0.00001 0.00002 0.00004 -0.00006 0.00009 0.00006 0.00014 -0.00011 0.00004 -0.00020 -0.00016 0.00008 -0.00054 -0.00056 -0.00059 -0.00001 0.00010 -0.00003 -0.00012 -0.00076 -0.00074 -0.00074 -0.00073 -0.00001 -0.00002 -0.00003 -0.00004 0.00007 0.00007 0.00008 0.00009 0.00083 0.00086 0.00092 0.00082 0.00085 0.00091 -0.00006 -0.00005 -0.00005 -0.00004 -0.00005 -0.00009 -0.00005 -0.00010 0.00001 0.00009 -0.00001 0.00008 0.00005 -0.00004 0.00010 0.00000 0.00044 0.00038 0.00069 0.00055 0.00049 0.00080 4.19093 2.76909 2.64959 2.38412 2.35975 2.39712 2.69654 2.23946 2.82135 2.68976 2.68922 2.91861 2.08297 2.09238 2.65368 2.06885 2.64965 2.06926 2.68077 2.06667 2.69080 2.07119 2.85084 2.07272 2.07353 2.01219 2.11796 2.14578 2.06373 2.07366 2.13233 2.10106 2.04978 1.93301 1.83211 1.92198 1.94102 1.91296 1.92163 2.10730 2.10865 2.06723 2.11329 2.05912 2.11077 2.08914 2.11928 2.07476 2.08289 2.09929 2.10100 2.01779 2.16531 2.10009 2.15736 1.92226 2.20351 1.93049 1.83376 1.84098 1.92900 1.95471 1.96905 3.33295 3.14142 1.38746 -2.79918 -0.73131 0.09990 -3.05268 3.13905 -0.00167 -3.12478 0.01197 0.01305 -3.13338 3.13985 0.00280 0.00205 -3.13500 -3.13979 -0.00053 -0.00180 3.13745 -0.09021 -2.12042 2.03387 3.05613 1.02593 -1.10297 -0.00083 -3.13975 3.13632 -0.00259 0.00034 3.14082 -3.13885 0.00164 -3.14142 -0.00067 -0.00243 3.13832 3.14159 0.00091 0.00111 -3.13957 -1.50871 2.75106 0.53947 1.62153 -0.40187 -2.61347 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000124 0.000022 0.003850 0.000904 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.384228e-09 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 2 3 4 5 5 6 8 8 8 9 10 10 11 11 12 12 13 13 14 14 16 17 17 17 10 16 9 16 6 15 7 9 11 12 10 18 19 13 20 14 21 15 22 15 23 17 24 25 2.2178 1.4653 1.4021 1.2617 1.2487 1.2685 1.427 1.1851 1.4929 1.4234 1.4231 1.5444 1.1023 1.1072 1.4043 1.0948 1.4021 1.095 1.4186 1.0936 1.4239 1.096 1.5086 1.0968 1.0972 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 6 9 9 11 3 3 8 2 2 2 9 9 18 8 8 13 8 8 14 11 11 15 12 12 15 5 5 13 2 2 4 1 1 1 16 16 24 2 5 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 16 15 11 12 12 8 10 10 9 18 19 18 19 19 13 20 20 14 21 21 15 22 22 15 23 23 13 14 14 4 17 17 16 24 25 24 25 25 115.2942 121.3502 122.9419 118.2458 118.812 122.1731 120.3775 117.4488 110.7539 104.9731 110.1175 111.2123 109.6036 110.1041 120.7392 120.8171 118.4431 121.0829 117.9756 120.9413 119.6985 121.4258 118.8755 119.3403 120.2832 120.3765 115.6098 124.0632 120.327 123.6063 110.1351 126.2552 110.6041 105.0635 105.4727 110.5297 111.9943 112.83 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A39 5 6 7 23 -1 190.9729 -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 16 16 16 10 10 6 6 11 11 12 12 9 9 12 12 9 9 11 11 3 3 3 8 8 8 8 8 20 20 8 8 21 21 11 11 22 22 12 12 23 23 2 2 2 4 4 2 2 2 2 2 5 5 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 10 10 10 16 16 15 15 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 9 18 19 4 17 13 14 3 10 3 10 13 20 13 20 14 21 14 21 2 18 19 2 18 19 15 22 15 22 15 23 15 23 5 14 5 14 5 13 5 13 1 24 25 1 24 79.5262 -160.3495 -41.8671 5.7244 -174.911 179.8558 -0.0888 -178.9933 0.7287 0.79 -179.488 179.9012 0.162 0.1191 -179.6202 -179.9006 -0.0346 -0.1081 179.7579 -5.216 -121.5402 116.4797 175.0566 58.7325 -63.2476 -0.0445 -179.8917 179.7008 -0.1464 0.0225 179.9612 -179.8395 0.0992 -179.9904 -0.0435 -0.1392 179.8077 179.9966 0.0544 0.0579 -179.8843 -86.468 157.6025 30.8697 92.8757 -23.0537 -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 = 0.0001|-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 0 337.02976999999987 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0.000000 6.046603 2.477149 1.261679 3.240762 5.751742 6.545168 7.537989 1.492935 0.000000 4.939919 1.465346 2.438797 2.736767 6.621996 7.583247 8.659837 2.596086 1.544399 0.000000 7.866486 4.431677 3.708713 5.035302 3.707016 4.783431 5.928414 1.423351 2.562392 2.984077 0.000000 8.523864 4.978258 2.844346 5.348405 3.774966 4.281874 5.158106 1.423084 2.502988 3.894973 2.450198 0.000000 9.254122 5.834771 4.871313 6.323314 2.408032 3.587775 4.767195 2.457873 3.843294 4.388130 1.404264 2.827234 0.000000 9.821470 6.262200 4.246314 6.576425 2.517929 2.886093 3.764142 2.459949 3.804274 5.055939 2.833307 1.402107 2.465725 0.000000 10.147804 6.621849 5.086429 6.996564 1.426979 2.351356 3.487479 2.834615 4.326703 5.252302 2.440948 2.439256 1.418586 1.423915 0.000000 3.090182 1.402136 3.075757 1.248730 8.690358 9.541328 10.542851 4.528712 3.138164 2.422592 5.209913 5.524182 6.585074 6.837345 7.293208 0.000000 2.217806 2.387057 4.050926 2.462358 10.086851 10.895969 11.865728 5.859912 4.395529 3.740249 6.623582 6.755857 8.009930 8.119422 8.673221 1.508571 0.000000 5.344269 2.048619 3.173905 3.758242 6.562352 7.587852 8.694407 2.884827 2.198190 1.102262 2.938216 4.224634 4.270706 5.245412 5.260935 3.286693 4.427012 0.000000 5.012393 2.118804 3.131721 2.457898 6.592937 7.612749 8.716332 2.894879 2.181427 1.107244 2.971974 4.227402 4.307112 5.258170 5.287636 2.589266 4.043026 1.811074 0.000000 7.284825 4.066813 4.068281 4.784180 4.560566 5.717931 6.886795 2.195695 2.813482 2.621841 1.094785 3.451463 2.152896 3.927945 3.424405 4.903864 6.316012 2.394058 2.437001 0.000000 8.449135 5.017880 2.484281 5.308050 4.686940 4.996665 5.718224 2.164757 2.666108 4.200227 3.432386 1.095006 3.921911 2.178012 3.441652 5.430787 6.508142 4.663643 4.652844 4.346085 0.000000 9.768469 6.495957 5.848678 6.995447 2.584552 3.852730 5.024308 3.457121 4.742349 5.034005 2.183911 3.920600 1.093637 3.447855 2.169519 7.274451 8.716088 4.785925 4.829086 2.496086 5.015404 0.000000 10.685259 7.149495 4.900133 7.381986 2.787469 2.644452 3.216346 3.452772 4.674522 6.027144 3.929323 2.171874 3.459626 1.096020 2.192524 7.659079 8.876495 6.256066 6.264318 5.023936 2.517821 4.351597 0.000000 2.717745 3.306573 4.456431 2.662984 10.583020 11.324518 12.245947 6.404623 4.971202 4.528301 7.260271 7.164573 8.610403 8.528351 9.175752 2.153930 1.096844 5.338752 4.722926 7.038145 6.810103 9.359852 9.209504 0.000000 2.724151 2.497861 3.982111 3.299169 10.200870 10.972293 11.917896 5.943714 4.453117 3.920482 6.789609 6.768939 8.172894 8.154696 8.777047 2.172456 1.097240 4.447674 4.485819 6.540789 6.449161 8.919619 8.873087 1.827817 0.000000 1.8312559 0.0718911 0.0704172 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 179 179 179 179 179 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 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= 6903 NPrTT= 35611 LenC2= 5936 LenP2D= 19744. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 187 RedAO= T EigKep= 6.68D-04 NBF= 187 NBsUse= 187 1.00D-06 EigRej= -1.00D+00 NBFU= 187 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 178 178 178 178 178 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -785.838906447483 -783.989269709170 1.849636738312 -785.506655344216 -1.517385635045 -786.083000546000 -0.576345201785 -786.034145874331 0.048854671669 -786.083324941166 -0.049179066835 -786.165214326362 -0.081889385196 -786.166041533569 -0.000827207207 -786.166533125430 -0.000491591860 -786.166645760190 -0.000112634760 -786.166653756291 -0.000007996101 -786.166654275119 -0.000000518828 -786.166654348141 -0.000000073022 -786.166654353821 -0.000000005680 -786.166654355194 -0.000000001374 -786.166654355392 -0.000000000197 -786.166654355431 -0.000000000039 -786.166654355 17 7.755746493375e+02 -3.905648104464e+03 1.306735556812e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=157949824. IVT= 125751 IEndB= 125751 NGot= 939524096 MDV= 784896515 LenX= 784896515 LenY= 784861105 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= 17578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 7.73302068e-01 1.19652040e-01 -6.96161922e-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 53 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.016421745 0.010101705 -0.006579044 -0.006377000 -0.006317392 -0.014543897 -0.026640891 -0.064554422 0.030412140 0.009093015 0.037503371 0.057570973 -0.009836105 0.012618249 -0.003387033 -0.091134195 0.041726327 -0.012664645 0.100168602 -0.052819847 0.015704247 -0.008399975 -0.003522216 0.001625235 0.028985121 0.058186489 -0.025719758 -0.004219286 0.008547332 -0.010364943 -0.006246801 0.008006960 -0.003578880 0.002162001 -0.011346284 0.003514464 0.004251392 0.004908824 -0.001103703 -0.000588350 -0.006267841 0.001911051 0.014638680 0.007762913 -0.002037028 -0.001880219 -0.031897182 -0.043755871 -0.001798822 -0.029042052 0.009862106 0.006246021 0.001965489 0.004198636 0.002023639 -0.000995233 -0.000484403 -0.001355560 0.001665198 -0.000613345 -0.001026948 0.001682995 -0.000503540 0.002127633 0.000243821 0.000117492 0.005410016 -0.003259336 0.000755840 -0.000028642 0.006322167 -0.002896342 0.000848419 0.008779966 0.002560250 0.100168602 0.024437074 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -786.185190212597 -786.185206075908 -0.000015863311 -786.185204950219 0.000001125689 -786.185206301423 -0.000001351204 -786.185206310348 -0.000000008925 -786.185206317239 -0.000000006891 -786.185206317972 -0.000000000733 -786.185206318177 -0.000000000205 -786.185206318231 -0.000000000054 -786.185206318216 0.000000000015 -786.185206318 10 7.746503541705e+02 -3.886409882114e+03 1.297722139631e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=157949824. IVT= 125751 IEndB= 125751 NGot= 939524096 MDV= 784896515 LenX= 784896515 LenY= 784861105 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= 17578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.825370 -18.778734 -18.776486 -14.191575 -14.113790 -14.096631 -10.050494 -10.012097 -9.997679 -9.982126 -9.965253 -9.948509 -9.947176 -9.945807 -9.943048 -9.942085 -1.080289 -1.030088 -0.972852 -0.949793 -0.945048 -0.819591 -0.748386 -0.733821 -0.717679 -0.690264 -0.644620 -0.618017 -0.590213 -0.559643 -0.540951 -0.510868 -0.487116 -0.483854 -0.476523 -0.470222 -0.446018 -0.441521 -0.427998 -0.417213 -0.411676 -0.411109 -0.404744 -0.393941 -0.386225 -0.376889 -0.368551 -0.350044 -0.341859 -0.329909 -0.319677 -0.299908 -0.293388 -0.279175 -0.265792 -0.252837 -0.236436 -0.235589 -0.230953 -0.226717 -0.123371 -0.113878 -0.111556 -0.078570 -0.069601 -0.033097 -0.012499 0.030422 0.036287 0.042825 0.045559 0.054908 0.078632 0.081376 0.090188 0.110976 0.116625 0.128313 0.135336 0.139406 0.145241 0.150749 0.161442 0.163446 0.174202 0.187875 0.193703 0.213630 0.233030 0.240327 0.252191 0.260320 0.271910 0.273869 0.280350 0.286107 0.289114 0.296538 0.300472 0.312788 0.321080 0.330488 0.334096 0.337470 0.353050 0.362109 0.363600 0.366680 0.370785 0.380521 0.390986 0.396979 0.408766 0.415685 0.423332 0.434703 0.447643 0.457261 0.468200 0.480902 0.489110 0.499555 0.527927 0.538558 0.565566 0.578987 0.590594 0.597759 0.607507 0.625761 0.628435 0.641910 0.650775 0.668654 0.679523 0.688857 0.718176 0.732097 0.756587 0.773843 0.791167 0.805598 0.836089 0.854356 0.878790 0.883565 0.905405 0.914596 0.927237 0.946216 0.948748 0.992463 1.001540 1.021687 1.049371 1.068806 1.086875 1.100251 1.144950 1.160677 1.185907 1.240648 1.297346 1.310311 1.338084 1.431774 1.470003 1.626733 1.658772 1.715871 12.144889 22.253298 22.349169 22.471665 22.533473 22.542096 22.558704 22.563599 22.648783 22.688895 22.742852 31.151069 31.471800 31.512608 41.494781 41.508202 41.525219 29.115560 29.116958 29.116993 22.041946 22.048311 22.046248 15.957919 15.955485 15.956487 15.956463 15.956800 15.954247 15.953615 15.954362 15.954142 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3.114471 2.476913 2.012104 2.446177 2.367219 2.454832 2.165181 2.496987 2.564104 2.292020 2.159586 2.465113 1.390851 2.326916 2.017330 2.400735 2.413272 2.693474 2.829248 2.809162 2.781816 2.743600 2.765953 2.820155 2.760327 2.834387 2.993682 3.058866 2.951719 2.643546 2.814071 3.049357 3.155771 2.855608 2.687981 2.869910 2.859123 3.792879 2.819007 2.996143 4.156613 5.159973 5.185770 5.109601 2.771894 57.410208 57.386393 57.414781 57.403894 57.402000 57.386747 57.383380 57.390637 57.399178 57.381322 80.097963 80.058502 80.051709 105.844831 105.846801 105.844096 7.746503541705D+02 PT3030.900S 2017-10-31T15:49:52.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 I O O O N N N C C C C C C C C C C H H H H H H H H 0.121903 -0.230711 -0.167402 -0.181218 -0.084362 -0.003788 -0.013152 0.301338 0.125657 -0.428622 -0.316943 -0.341286 -0.382056 -0.344775 0.287046 0.363621 -0.907526 0.263912 0.258138 0.246567 0.278652 0.262042 0.253592 0.312429 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3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 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 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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|25 H 1S|2S 1.03707 0.95424 0.86714 0.90136 1.05084 0.58512 0.61254 0.82065 0.02742 0.02363 0.03243 1.13241 0.85926 0.95427 0.89297 1.03237 1.24317 1.13963 0.23406 0.43401 0.30631 1.13256 0.85912 0.97850 0.86974 1.31297 1.06968 0.97719 0.41887 0.24513 0.33903 1.13255 0.85913 0.97889 0.86042 1.22672 1.03926 1.10489 0.38664 0.35456 0.27225 1.15972 0.83030 0.88401 0.77010 0.87775 0.98454 1.04968 0.01516 0.19321 0.29898 1.15949 0.83072 0.89219 0.50951 1.02305 0.97659 1.00962 0.07491 0.23821 0.28795 1.16059 0.82946 0.96751 0.84975 0.86653 0.84572 0.92493 0.16946 0.18810 0.23679 1.17434 0.81389 0.75123 0.47501 0.89782 0.90409 0.80982 -0.08186 -0.23522 0.18396 1.17462 0.81379 0.79235 0.34463 0.92439 0.84370 0.69655 0.04968 0.06859 0.16216 1.17434 0.81409 0.74155 0.67275 0.71528 0.91791 0.98208 0.05806 0.13815 0.19974 1.17439 0.81399 0.75239 0.57837 0.93255 0.91361 0.76379 0.07285 0.08784 0.22897 1.17441 0.81399 0.75696 0.56717 0.91732 0.93822 0.74508 0.05443 0.16634 0.19695 1.17435 0.81406 0.74993 0.56164 0.91648 0.92168 0.78593 0.06634 0.16063 0.21952 1.17434 0.81407 0.74802 0.55110 0.93539 0.89412 0.79874 0.10611 0.07065 0.23401 1.17444 0.81404 0.77368 0.36253 0.80597 0.93607 0.82063 -0.06625 -0.08071 0.18141 1.17466 0.81405 0.81137 0.19898 0.85944 0.76971 0.80270 -0.00053 0.14889 0.04315 1.17437 0.81420 0.71985 0.89331 0.79927 0.84804 0.97812 0.11922 0.20922 0.30691 0.50937 0.22962 0.50246 0.23656 0.51727 0.23693 0.50801 0.20884 0.51082 0.22923 0.51162 0.23870 0.50306 0.18157 0.50358 0.17784 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 I O O O N N N C C C C C C C C C C H H H H H H H H 0.087552 -0.228467 -0.202796 -0.215316 -0.063461 -0.002238 -0.038838 0.306913 0.129529 -0.413953 -0.318746 -0.330859 -0.370559 -0.326550 0.278198 0.377574 -0.862518 0.261015 0.260978 0.245806 0.283154 0.259950 0.249680 0.315371 0.318581 0.00000 7.87353049e-01 3.63610539e-01 -7.50848280e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.0013 0.9242 -1.9085 2.9157 -126.4081 -108.1173 -116.8269 2.6791 2.7846 -4.3834 -9.2907 9.0001 0.2905 2.6791 2.7846 -4.3834 242.9830 -0.1568 -6.1804 97.7871 -17.6155 -11.2283 117.8927 -5.6923 -3.0589 10.5341 -13589.4107 -588.0217 -338.8320 364.2966 -96.4642 165.2845 49.0905 -0.8832 58.6883 -2126.8801 -2241.2881 -151.1133 -33.2519 -1.6033 79.9412 0 -786.1852063 3.661E-9 2.946E-5 -6.907375,6.6913703,0.2160047,1.991825,2.0703106,-3.2589833 C01 [X(C10H8I1N3O3)] 0.787353 0.3636105 -0.7508483 @ -0.000000008 0.000020973 -0.000038792 -0.000020706 0.000009176 -0.000010619 0.000026834 0.000057235 -0.000022496 -0.000002195 0.000007422 0.000007761 -0.000022210 -0.000019061 0.000001220 0.000112665 -0.000054330 0.000021434 -0.000108728 0.000049931 -0.000025514 0.000026014 0.000010418 0.000002879 -0.000045918 -0.000102688 0.000036407 -0.000028984 0.000029524 -0.000004152 0.000001218 0.000003866 -0.000006639 -0.000032919 -0.000004187 0.000002054 -0.000001464 0.000009245 -0.000004517 0.000021231 0.000005895 -0.000006447 0.000028076 -0.000000575 0.000010964 0.000032555 -0.000005848 0.000004471 0.000003301 -0.000004653 0.000043667 -0.000002504 0.000004979 0.000004433 0.000009799 0.000007830 -0.000003004 -0.000000687 0.000001383 0.000000492 0.000004605 -0.000004371 -0.000002889 0.000002249 -0.000003447 0.000000215 -0.000001819 -0.000008518 0.000003316 0.000012822 0.000032553 -0.000007130 -0.000013225 -0.000042752 -0.000007114 337.02976999999987 AuxInfo=1/0/N:11,12,13,14,17,10,8,15,9,16,1,7,5,6,3,4,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,12.1,13.2,14.2,15.1,16.1/rA:25IOO1O1N2N2N1C3C3CC3C3C3C3C3C3CHHHHHHHH/rB:;;;;s5;s6;;s3s8;s2s9;s8;s8;s11;s12;s5s13s14;s2s4;s1s16;s10;s10;s11;s12;s13;s14;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000196422 EM64L-G09RevD.01 31-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H8IN3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 337.02976999999987 0 1 AuxInfo=1/0/N:11,12,13,14,17,10,8,15,9,16,1,7,5,6,3,4,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,12.1,13.2,14.2,15.1,16.1/rA:25IOO1O1N2N2N1C3C3CC3C3C3C3C3C3CHHHHHHHH/rB:;;;;s5;s6;;s3s8;s2s9;s8;s8;s11;s12;s5s13s14;s2s4;s1s16;s10;s10;s11;s12;s13;s14;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15971.inp" -scrdir="/scratch/" chk=000196422-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000196422 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 127 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 126.9004000 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 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| 0.000110 0.000036 0.182514 0.034243 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.359076e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1027.8521826317 187 435 187 60 60 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 0 337.02976999999987 AuxInfo=1/0/N:11,12,13,14,17,10,8,15,9,16,1,7,5,6,3,4,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,12.1,13.2,14.2,15.1,16.1/rA:25IOO1O1N2N2N1C3C3CC3C3C3C3C3C3CHHHHHHHH/rB:;;;;s5;s6;;s3s8;s2s9;s8;s8;s11;s12;s5s13s14;s2s4;s1s16;s10;s10;s11;s12;s13;s14;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.658984 0.000000 6.009545 2.718604 0.000000 3.833942 2.337409 3.275899 0.000000 11.516958 8.016724 6.500034 8.347251 0.000000 12.459534 8.920798 7.118658 9.181415 1.268503 0.000000 13.507131 9.958813 7.997084 10.168270 2.442412 1.185137 0.000000 7.419886 3.850033 2.413845 4.413874 4.258962 5.081291 6.110169 0.000000 6.046604 2.477149 1.261679 3.240761 5.751742 6.545168 7.537989 1.492935 0.000000 4.939918 1.465345 2.438797 2.736766 6.621997 7.583247 8.659838 2.596086 1.544399 0.000000 7.866486 4.431677 3.708713 5.035301 3.707017 4.783431 5.928415 1.423351 2.562391 2.984077 0.000000 8.523865 4.978258 2.844346 5.348405 3.774966 4.281874 5.158107 1.423084 2.502988 3.894973 2.450198 0.000000 9.254122 5.834771 4.871313 6.323314 2.408031 3.587774 4.767195 2.457874 3.843294 4.388131 1.404264 2.827234 0.000000 9.821470 6.262200 4.246313 6.576424 2.517929 2.886093 3.764142 2.459948 3.804273 5.055939 2.833307 1.402106 2.465725 0.000000 10.147804 6.621849 5.086429 6.996564 1.426980 2.351355 3.487479 2.834615 4.326703 5.252303 2.440948 2.439256 1.418585 1.423916 0.000000 3.090183 1.402136 3.075758 1.248730 8.690357 9.541327 10.542851 4.528711 3.138163 2.422592 5.209913 5.524182 6.585074 6.837344 7.293207 0.000000 2.217807 2.387057 4.050927 2.462358 10.086852 10.895969 11.865728 5.859912 4.395529 3.740249 6.623582 6.755857 8.009931 8.119422 8.673222 1.508572 0.000000 5.344270 2.048619 3.173905 3.758242 6.562351 7.587851 8.694407 2.884826 2.198190 1.102262 2.938215 4.224634 4.270706 5.245411 5.260935 3.286692 4.427012 0.000000 5.012393 2.118804 3.131722 2.457898 6.592937 7.612749 8.716333 2.894879 2.181427 1.107244 2.971974 4.227402 4.307112 5.258170 5.287636 2.589266 4.043026 1.811073 0.000000 7.284825 4.066813 4.068280 4.784179 4.560566 5.717931 6.886796 2.195695 2.813482 2.621841 1.094784 3.451463 2.152897 3.927945 3.424404 4.903863 6.316012 2.394057 2.437000 0.000000 8.449135 5.017881 2.484281 5.308050 4.686940 4.996665 5.718224 2.164758 2.666109 4.200228 3.432387 1.095006 3.921911 2.178011 3.441652 5.430787 6.508143 4.663644 4.652845 4.346085 0.000000 9.768469 6.495957 5.848678 6.995446 2.584552 3.852730 5.024308 3.457120 4.742349 5.034005 2.183911 3.920599 1.093637 3.447855 2.169518 7.274450 8.716088 4.785924 4.829086 2.496086 5.015403 0.000000 10.685260 7.149494 4.900132 7.381985 2.787468 2.644451 3.216346 3.452772 4.674521 6.027144 3.929324 2.171874 3.459626 1.096019 2.192523 7.659078 8.876495 6.256065 6.264318 5.023936 2.517821 4.351596 0.000000 2.717745 3.306573 4.456432 2.662984 10.583020 11.324518 12.245947 6.404623 4.971202 4.528301 7.260271 7.164573 8.610404 8.528351 9.175752 2.153930 1.096844 5.338753 4.722926 7.038144 6.810103 9.359851 9.209504 0.000000 2.724152 2.497861 3.982112 3.299169 10.200870 10.972292 11.917896 5.943714 4.453117 3.920481 6.789609 6.768939 8.172894 8.154695 8.777047 2.172456 1.097240 4.447674 4.485819 6.540789 6.449162 8.919619 8.873087 1.827818 0.000000 C10H8IN3O3 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 0 337.02976999999987 AuxInfo=1/0/N:11,12,13,14,17,10,8,15,9,16,1,7,5,6,3,4,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,12.1,13.2,14.2,15.1,16.1/rA:25IOO1O1N2N2N1C3C3CC3C3C3C3C3C3CHHHHHHHH/rB:;;;;s5;s6;;s3s8;s2s9;s8;s8;s11;s12;s5s13s14;s2s4;s1s16;s10;s10;s11;s12;s13;s14;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.8312558 0.0718911 0.0704172 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= 6903 NPrTT= 35611 LenC2= 5936 LenP2D= 19744. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 187 RedAO= T EigKep= 6.68D-04 NBF= 187 NBsUse= 187 1.00D-06 EigRej= -1.00D+00 NBFU= 187 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 178 178 178 178 178 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 1 1 -785.845958733470 -783.895703699494 1.950255033976 -785.471929160746 -1.576225461252 -786.050318843203 -0.578389682457 -785.917046181550 0.133272661652 -786.093210762819 -0.176164581268 -786.178119634196 -0.084908871377 -786.181468682063 -0.003349047867 -786.184664083055 -0.003195400993 -786.185148027580 -0.000483944524 -786.185194936277 -0.000046908697 -786.185199668671 -0.000004732394 -786.185200266696 -0.000000598025 -786.185200326795 -0.000000060099 -786.185200341798 -0.000000015003 -786.185200343605 -0.000000001807 -786.185200343829 -0.000000000224 -786.185200343866 -0.000000000037 -786.185200343861 0.000000000005 -786.185200344 19 7.746503004812e+02 -3.886409597863e+03 1.297721914406e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=157950128. IVT= 126055 IEndB= 126055 NGot= 402653184 MDV= 248025299 LenX= 248025299 LenY= 247989889 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= 17578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 402652743 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=157831859. 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= 17578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 9.77D-15 1.28D-09 XBig12= 1.01D+03 2.62D+01. AX will form 78 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 9.77D-15 1.28D-09 XBig12= 9.49D+02 8.02D+00. 75 vectors produced by pass 2 Test12= 9.77D-15 1.28D-09 XBig12= 4.98D+00 4.09D-01. 75 vectors produced by pass 3 Test12= 9.77D-15 1.28D-09 XBig12= 3.24D-03 6.87D-03. 70 vectors produced by pass 4 Test12= 9.77D-15 1.28D-09 XBig12= 1.11D-06 1.35D-04. 14 vectors produced by pass 5 Test12= 9.77D-15 1.28D-09 XBig12= 1.37D-10 9.76D-07. 3 vectors produced by pass 6 Test12= 9.77D-15 1.28D-09 XBig12= 1.72D-14 1.35D-08. InvSVY: IOpt=1 It= 1 EMax= 1.39D-14 Solved reduced A of dimension 390 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 322.970 -16.566 139.270 -11.978 -0.089 77.756 621.405 -66.011 332.612 -40.600 0.982 146.896 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1229.900S 2017-10-31T15:57:24.000+01:00 -18.82538 -18.77874 -18.77649 -14.19158 -14.11379 -14.09663 -10.05050 -10.01210 -9.99769 -9.98213 -9.96525 -9.94851 -9.94717 -9.94581 -9.94305 -9.94209 -1.08029 -1.03009 -0.97285 -0.94980 -0.94505 -0.81959 -0.74839 -0.73382 -0.71768 -0.69027 -0.64462 -0.61802 -0.59021 -0.55964 -0.54095 -0.51087 -0.48712 -0.48386 -0.47653 -0.47022 -0.44602 -0.44152 -0.42800 -0.41721 -0.41168 -0.41111 -0.40475 -0.39394 -0.38623 -0.37689 -0.36855 -0.35005 -0.34186 -0.32991 -0.31968 -0.29991 -0.29339 -0.27918 -0.26579 -0.25284 -0.23645 -0.23558 -0.23095 -0.22672 -0.12338 -0.11388 -0.11156 -0.07857 -0.06960 -0.03310 -0.01250 0.03042 0.03634 0.04280 0.04556 0.05490 0.07863 0.08138 0.09020 0.11097 0.11663 0.12830 0.13533 0.13940 0.14523 0.15075 0.16143 0.16343 0.17419 0.18788 0.19370 0.21361 0.23302 0.24032 0.25219 0.26031 0.27191 0.27387 0.28034 0.28610 0.28909 0.29653 0.30046 0.31279 0.32107 0.33049 0.33409 0.33746 0.35305 0.36210 0.36359 0.36668 0.37077 0.38050 0.39098 0.39699 0.40874 0.41570 0.42332 0.43470 0.44765 0.45726 0.46818 0.48090 0.48909 0.49956 0.52792 0.53856 0.56557 0.57898 0.59059 0.59776 0.60752 0.62576 0.62844 0.64189 0.65078 0.66866 0.67951 0.68885 0.71817 0.73210 0.75666 0.77385 0.79120 0.80560 0.83609 0.85437 0.87878 0.88358 0.90540 0.91460 0.92723 0.94622 0.94875 0.99246 1.00153 1.02170 1.04937 1.06880 1.08687 1.10025 1.14494 1.16066 1.18591 1.24064 1.29733 1.31032 1.33808 1.43177 1.46999 1.62672 1.65877 1.71586 12.14490 22.25329 22.34917 22.47166 22.53347 22.54209 22.55870 22.56360 22.64878 22.68889 22.74285 31.15107 31.47180 31.51260 41.49477 41.50820 41.52521 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 I O O O N N N C C C C C C C C C C H H H H H H H H 0.087539 -0.228464 -0.202793 -0.215325 -0.063430 -0.002232 -0.038824 0.306989 0.129526 -0.414054 -0.318730 -0.330879 -0.370571 -0.326456 0.278057 0.377666 -0.862569 0.261022 0.261011 0.245783 0.283156 0.259950 0.249670 0.315369 0.318589 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 I O O O N N N C C C C C C C C C C 0.087539 -0.228464 -0.202793 -0.215325 -0.063430 -0.002232 -0.038824 0.306989 0.129526 0.107978 -0.072947 -0.047722 -0.110621 -0.076785 0.278057 0.377666 -0.228611 0.00000 -7.58483789e-01 -6.50767174e-01 -5.63344990e-01 3.22970024e+02 -1.65660747e+01 1.39270112e+02 -1.19780418e+01 -8.92277863e-02 7.77560891e+01 -15.0787 -2.2961 -0.0006 -0.0004 -0.0002 3.1198 9.8648 24.8526 32.1631 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 9.4271 24.7625 32.1066 44.1269 56.1257 80.7300 100.6828 119.1781 129.1271 150.6316 266.1211 277.3499 286.0627 315.0640 354.4656 401.9579 406.6783 455.2957 460.7927 461.8559 478.2607 527.7843 560.6694 623.8925 629.1394 657.2803 707.9484 734.4125 756.8047 785.5265 806.6173 832.9051 846.7314 867.4471 954.6239 963.9513 986.8315 1000.0340 1004.6680 1041.6013 1075.9614 1096.8777 1121.4928 1186.8566 1196.4615 1215.6904 1243.3492 1245.8771 1306.2897 1326.2096 1332.1466 1372.2708 1420.2172 1425.3289 1429.3894 1495.2165 1560.2888 1593.4133 1620.3134 1650.1698 2047.2740 3002.2362 3090.5036 3092.1241 3136.7886 3145.8300 3162.9235 3175.5607 3189.0921 8.7712 10.5947 7.4641 5.6704 8.4138 7.6992 10.5687 8.7907 9.7922 7.1443 3.7125 5.7281 4.4141 9.9703 6.6174 4.5595 2.8881 6.3982 9.4750 5.8872 3.5125 7.0947 2.3804 6.9008 6.6699 7.2329 7.3468 3.6455 5.4169 3.9496 6.2818 1.3136 1.4923 1.8456 5.9838 1.4992 1.6455 1.8624 2.6872 3.8698 1.7076 4.6435 1.3571 1.1750 1.1642 2.2727 1.3472 2.1832 1.2960 2.2290 2.7005 5.1712 1.1056 1.1306 4.1436 2.6091 7.3998 7.8300 7.2062 10.2379 13.9629 1.0605 1.0557 1.1005 1.0894 1.0892 1.0958 1.0966 1.1120 0.0005 0.0038 0.0045 0.0065 0.0156 0.0296 0.0631 0.0736 0.0962 0.0955 0.1549 0.2596 0.2128 0.5831 0.4899 0.4340 0.2814 0.7814 1.1853 0.7399 0.4734 1.1644 0.4409 1.5826 1.5555 1.8410 2.1695 1.1585 1.8280 1.4359 2.4081 0.5369 0.6304 0.8182 3.2128 0.8208 0.9441 1.0974 1.5980 2.4736 1.1647 3.2916 1.0057 0.9752 0.9819 1.9789 1.2271 1.9966 1.3030 2.3098 2.8235 5.7375 1.3139 1.3533 4.9880 3.4368 10.6140 11.7130 11.1469 16.4255 34.4809 5.6317 5.9406 6.1997 6.3158 6.3506 6.4588 6.5152 6.6633 0.2434 1.0346 0.3150 0.5608 0.0799 2.3734 2.1924 1.7172 1.7476 3.8595 13.6977 3.5391 4.2238 7.3149 0.5955 15.2479 0.0715 6.4103 1.0467 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