Gaussian 09 GINC-KIMIK2160 CBGUSER 000151506 EM64L-G09RevD.01 2-Sep-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 212.18419999999992 0 1 AuxInfo=1/0/N:13,11,14,10,12,9,15,8,6,7,5,4,2,3,1/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.1,14.1/rA:25SO1O1NN2C3C3C3C3C3C3C3CC3C3HHHHHHHHHH/rB:s1;s1;s1;;s4;s5s6;s7;s6;s8;s9s10;s8;s1;s12;s5s14;s4;s9;s10;s11;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7117.inp" -scrdir="/scratch/" chk=000151506.chk nprocshared=12 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 000151506 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 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 1 4 4 5 5 6 6 7 8 8 9 9 10 10 11 12 12 13 13 13 14 14 15 2 3 4 13 6 16 7 15 7 9 8 10 12 11 17 11 18 19 14 20 21 22 23 15 24 25 1.4511 1.4494 1.7196 1.7789 1.4332 1.029 1.3465 1.3528 1.3921 1.3971 1.4107 1.4052 1.4014 1.3893 1.087 1.3919 1.0877 1.0858 1.3874 1.0876 1.091 1.0916 1.0925 1.3802 1.0836 1.085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 2 2 2 3 3 4 1 1 6 7 4 4 7 5 5 6 7 7 10 6 6 11 8 8 11 9 9 10 8 8 14 1 1 1 21 21 22 12 12 15 5 5 14 1 1 1 1 1 1 4 4 4 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 13 13 13 14 14 14 15 15 15 3 4 13 4 13 13 6 16 16 15 7 9 9 6 8 8 10 12 12 11 17 17 11 18 18 10 19 19 14 20 20 21 22 23 22 23 23 15 24 24 14 25 25 120.5551 108.2592 106.8601 111.0704 107.872 100.2189 118.0361 115.1219 113.5951 118.2178 120.2456 118.1382 121.6162 120.091 121.8451 118.0639 120.3311 118.0851 121.5837 120.0153 120.9456 119.032 120.3957 120.6138 118.9905 119.5778 120.2436 120.1782 120.2049 120.7166 119.0785 109.3841 109.0775 107.8319 111.2704 109.5417 109.6658 117.5334 121.1753 121.2913 124.1137 115.0491 120.8372 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 13 13 2 2 2 3 3 3 4 4 4 1 1 16 16 15 15 7 7 4 4 9 9 4 4 7 7 5 5 6 6 7 7 12 12 7 7 10 10 6 6 17 17 8 8 18 18 8 8 20 20 12 12 24 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12 12 12 12 14 14 14 14 4 4 4 4 4 4 13 13 13 13 13 13 13 13 13 6 6 6 6 7 7 15 15 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 12 12 12 12 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 6 16 6 16 6 16 21 22 23 21 22 23 21 22 23 7 9 7 9 6 8 14 25 5 8 5 8 11 17 11 17 10 12 10 12 11 18 11 18 14 20 14 20 10 19 10 19 9 19 9 19 15 24 15 24 5 25 5 25 -169.3087 52.052 -34.8183 -173.4576 78.9873 -59.652 -177.9913 -56.0804 62.9524 51.0241 172.935 -68.0322 -65.2048 56.7061 175.7388 -109.302 70.6405 29.9395 -150.1179 179.9947 -0.0001 0.0025 -179.9817 -0.0573 179.9377 -179.9978 -0.0028 -179.9362 1.0393 0.0055 -179.019 179.9965 -0.005 0.0016 -179.9999 -0.0032 179.947 179.9984 -0.0514 0.008 179.9955 -179.9935 -0.006 -0.007 -179.7787 179.0361 -0.7356 0.0059 179.7777 -179.9451 -0.1733 -0.0058 179.992 -179.9935 0.0042 0.0005 179.9838 -179.9973 -0.014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 138 150 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= 6555 NPrTT= 33240 LenC2= 6067 LenP2D= 20420. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 4.90D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00158 0.00567 0.01381 0.01958 0.01970 0.02052 0.02059 0.02124 0.02146 0.02170 0.02195 0.02216 0.02225 0.02247 0.02303 0.02346 0.02355 0.02513 0.06420 0.06679 0.08624 0.08811 0.13177 0.13302 0.15214 0.15855 0.15978 0.15997 0.16000 0.16002 0.16016 0.16143 0.16348 0.18187 0.21603 0.22074 0.22133 0.22802 0.23434 0.23985 0.24888 0.25187 0.25718 0.30375 0.32147 0.34617 0.34680 0.34709 0.35085 0.35107 0.35197 0.35323 0.35447 0.35598 0.39194 0.41489 0.42298 0.42670 0.44013 0.45017 0.45735 0.47070 0.47455 0.48276 0.49032 0.53513 0.55176 0.67319 0.94226 RFO step: Lambda=-8.72653449D-08. 1 2 3 0.00130783 0.00000169 0.00000000 0.00000153 0.00000032 0.00000032 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 A42 A43 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 3.05861 3.06231 3.52762 3.64054 2.66144 1.96318 2.61882 2.54553 2.73864 2.65892 2.72871 2.70525 2.70981 2.69602 2.06709 2.64505 2.07081 2.06989 2.64040 2.07143 2.07620 2.07569 2.07635 2.70542 2.06753 2.07104 2.13809 1.82765 1.89360 1.87569 1.86622 1.84278 2.10388 1.91102 1.96803 2.05879 2.03510 2.16001 2.08711 2.04512 2.14860 2.08940 2.08253 2.03925 2.16139 2.09249 2.08441 2.10622 2.09000 2.08535 2.10781 2.12410 2.06806 2.09081 2.09020 2.08327 2.10971 1.85630 1.85220 1.83763 1.97442 1.96312 1.96722 2.07939 2.11777 2.08602 2.14998 2.03261 2.10059 3.00692 0.68099 -0.97784 2.97941 1.00955 -1.31639 -2.93477 -0.82770 1.26172 1.01048 3.11754 -1.07621 -0.98347 1.12359 -3.07016 -2.30501 0.88401 -0.00305 -3.09721 -3.11740 0.01126 0.00452 -3.13634 0.06171 -3.06741 -3.12522 0.02884 3.09537 -0.03381 0.00255 -3.12663 3.11748 -0.01835 -0.03735 3.11000 0.01446 -3.13442 -3.13332 0.00098 0.00984 -3.13079 -3.12570 0.01685 -0.02625 3.13804 3.10277 -0.01613 0.01747 3.13609 -3.11673 0.00189 0.00442 -3.13998 -3.13815 0.00064 -0.01241 3.12843 3.13194 -0.01042 0.00008 -0.00003 -0.00005 0.00002 -0.00003 0.00000 -0.00001 -0.00001 -0.00005 0.00002 -0.00005 -0.00002 0.00000 -0.00005 0.00000 0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00004 -0.00001 -0.00004 0.00005 -0.00001 -0.00001 0.00001 -0.00005 0.00007 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00002 -0.00002 0.00003 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00003 0.00001 0.00002 0.00000 0.00002 0.00003 0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00027 0.00012 0.00023 0.00022 -0.00027 -0.00004 0.00004 -0.00008 -0.00015 0.00009 -0.00017 -0.00006 -0.00002 -0.00010 -0.00001 0.00002 -0.00001 -0.00002 -0.00007 -0.00001 -0.00001 -0.00003 -0.00004 0.00001 -0.00003 -0.00002 0.00007 -0.00019 0.00001 0.00030 -0.00002 -0.00021 0.00033 0.00012 0.00032 -0.00008 -0.00002 0.00004 -0.00001 -0.00001 0.00001 0.00000 0.00007 0.00006 -0.00013 0.00000 0.00005 -0.00005 -0.00004 0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00001 0.00002 -0.00006 -0.00024 -0.00001 -0.00003 0.00011 0.00019 -0.00004 0.00012 -0.00007 0.00008 -0.00003 -0.00005 0.00083 -0.00015 0.00098 -0.00001 0.00099 0.00001 0.00185 0.00166 0.00176 0.00178 0.00159 0.00169 0.00154 0.00135 0.00145 -0.00092 -0.00122 0.00001 -0.00028 0.00005 0.00001 -0.00006 -0.00006 -0.00014 -0.00010 0.00014 0.00018 0.00003 0.00013 -0.00027 -0.00017 0.00011 0.00005 0.00006 0.00001 -0.00022 0.00004 -0.00016 0.00010 -0.00007 0.00001 -0.00012 -0.00005 0.00011 0.00012 0.00001 0.00002 0.00014 0.00013 -0.00013 -0.00014 0.00002 0.00006 -0.00005 -0.00001 0.00005 0.00005 0.00001 0.00001 -0.00002 -0.00012 -0.00032 -0.00003 0.00002 -0.00005 0.00003 0.00004 0.00002 0.00001 0.00001 -0.00001 0.00004 -0.00002 -0.00001 0.00005 -0.00002 0.00001 0.00004 -0.00001 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00007 -0.00009 0.00005 0.00005 0.00005 -0.00018 0.00024 0.00003 0.00015 0.00009 -0.00010 0.00015 -0.00006 0.00001 -0.00006 0.00006 0.00000 0.00000 0.00001 0.00002 0.00002 -0.00003 -0.00005 0.00007 -0.00002 0.00005 0.00000 -0.00004 0.00003 -0.00003 -0.00001 0.00002 -0.00008 0.00008 0.00008 -0.00008 -0.00002 -0.00001 -0.00001 0.00002 -0.00005 0.00004 0.00001 0.00071 0.00020 0.00077 0.00025 0.00076 0.00025 0.00138 0.00144 0.00142 0.00121 0.00128 0.00125 0.00122 0.00128 0.00126 -0.00037 -0.00015 0.00011 0.00034 -0.00026 -0.00005 0.00013 0.00016 0.00021 0.00002 0.00000 -0.00019 -0.00008 -0.00011 0.00016 0.00012 -0.00020 -0.00009 0.00001 0.00012 0.00020 -0.00015 0.00009 -0.00027 0.00016 -0.00007 0.00028 0.00005 0.00006 -0.00003 0.00010 0.00000 -0.00025 -0.00015 0.00011 0.00021 -0.00010 -0.00018 0.00014 0.00006 -0.00005 -0.00009 0.00002 -0.00001 0.00025 -0.00001 -0.00009 0.00019 -0.00025 -0.00009 0.00007 -0.00004 -0.00013 0.00011 -0.00016 -0.00006 0.00002 -0.00012 -0.00002 0.00006 -0.00003 -0.00001 -0.00003 -0.00002 0.00002 -0.00003 -0.00004 0.00000 -0.00003 0.00000 0.00013 -0.00027 0.00006 0.00035 0.00003 -0.00039 0.00057 0.00015 0.00047 0.00001 -0.00012 0.00019 -0.00007 0.00000 -0.00005 0.00006 0.00007 0.00006 -0.00013 0.00001 0.00007 -0.00008 -0.00009 0.00009 0.00000 0.00002 0.00002 -0.00003 0.00000 -0.00002 0.00002 -0.00004 -0.00032 0.00007 0.00005 0.00003 0.00017 -0.00005 0.00011 -0.00005 0.00003 0.00001 -0.00004 0.00155 0.00004 0.00175 0.00025 0.00176 0.00025 0.00323 0.00310 0.00318 0.00299 0.00286 0.00294 0.00276 0.00263 0.00271 -0.00130 -0.00136 0.00012 0.00006 -0.00021 -0.00005 0.00007 0.00010 0.00008 -0.00008 0.00015 -0.00001 -0.00005 0.00002 -0.00011 -0.00005 -0.00009 -0.00004 0.00007 0.00013 -0.00002 -0.00011 -0.00008 -0.00016 0.00010 -0.00006 0.00015 -0.00001 0.00017 0.00009 0.00011 0.00002 -0.00011 -0.00002 -0.00002 0.00007 -0.00008 -0.00012 0.00009 0.00004 -0.00001 -0.00004 0.00003 0.00000 3.05886 3.06230 3.52752 3.64073 2.66118 1.96309 2.61889 2.54549 2.73852 2.65903 2.72855 2.70519 2.70983 2.69589 2.06707 2.64511 2.07079 2.06988 2.64038 2.07141 2.07621 2.07566 2.07631 2.70542 2.06751 2.07104 2.13823 1.82737 1.89366 1.87604 1.86625 1.84239 2.10446 1.91117 1.96850 2.05880 2.03498 2.16020 2.08705 2.04512 2.14854 2.08946 2.08260 2.03931 2.16126 2.09250 2.08448 2.10614 2.08992 2.08544 2.10780 2.12412 2.06807 2.09077 2.09021 2.08326 2.10972 1.85625 1.85189 1.83770 1.97447 1.96315 1.96739 2.07934 2.11787 2.08597 2.15001 2.03261 2.10056 3.00847 0.68103 -0.97609 2.97966 1.01130 -1.31614 -2.93154 -0.82460 1.26490 1.01347 3.12041 -1.07327 -0.98071 1.12623 -3.06745 -2.30630 0.88265 -0.00293 -3.09716 -3.11761 0.01122 0.00459 -3.13624 0.06179 -3.06749 -3.12507 0.02884 3.09533 -0.03379 0.00244 -3.12668 3.11739 -0.01839 -0.03728 3.11013 0.01445 -3.13453 -3.13339 0.00082 0.00994 -3.13085 -3.12555 0.01684 -0.02607 3.13813 3.10288 -0.01610 0.01737 3.13607 -3.11674 0.00195 0.00434 -3.14010 -3.13806 0.00069 -0.01241 3.12839 3.13197 -0.01042 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000018 0.008464 0.001308 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.968648e-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 1 1 1 4 4 5 5 6 6 7 8 8 9 9 10 10 11 12 12 13 13 13 14 14 15 2 3 4 13 6 16 7 15 7 9 8 10 12 11 17 11 18 19 14 20 21 22 23 15 24 25 1.6185 1.6205 1.8667 1.9265 1.4084 1.0389 1.3858 1.347 1.4492 1.407 1.444 1.4316 1.434 1.4267 1.0939 1.3997 1.0958 1.0953 1.3972 1.0962 1.0987 1.0984 1.0988 1.4316 1.0941 1.0959 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 2 2 2 3 3 4 1 1 6 7 4 4 7 5 5 6 7 7 10 6 6 11 8 8 11 9 9 10 8 8 14 1 1 1 21 21 22 12 12 15 5 5 14 1 1 1 1 1 1 4 4 4 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 13 13 13 14 14 14 15 15 15 3 4 13 4 13 13 6 16 16 15 7 9 9 6 8 8 10 12 12 11 17 17 11 18 18 10 19 19 14 20 20 21 22 23 22 23 23 15 24 24 14 25 25 122.5036 104.7165 108.4955 107.4692 106.9267 105.5835 120.5435 109.4936 112.7597 117.9602 116.6024 123.7597 119.5829 117.1767 123.1054 119.7138 119.3204 116.8402 123.8386 119.8907 119.4281 120.6773 119.7484 119.4817 120.7686 121.7021 118.4908 119.7943 119.7598 119.3628 120.8774 106.358 106.1235 105.2882 113.1258 112.4784 112.7132 119.1403 121.3391 119.5204 123.1851 116.4598 120.3552 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 13 13 2 2 2 3 3 3 4 4 4 1 1 16 16 15 15 7 7 4 4 9 9 4 4 7 7 5 5 6 6 7 7 12 12 7 7 10 10 6 6 17 17 8 8 18 18 8 8 20 20 12 12 24 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12 12 12 12 14 14 14 4 4 4 4 4 4 13 13 13 13 13 13 13 13 13 6 6 6 6 7 7 15 15 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 12 12 12 12 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 6 16 6 16 6 16 21 22 23 21 22 23 21 22 23 7 9 7 9 6 8 14 25 5 8 5 8 11 17 11 17 10 12 10 12 11 18 11 18 14 20 14 20 10 19 10 19 9 19 9 19 15 24 15 24 5 25 5 172.2839 39.0176 -56.0261 170.7077 57.8427 -75.4235 -168.1497 -47.4239 72.2915 57.8963 178.6221 -61.6624 -56.3486 64.3772 -175.9073 -132.0673 50.6503 -0.1748 -177.4572 -178.6139 0.6452 0.2592 -179.6988 3.536 -175.7495 -179.0619 1.6526 177.3518 -1.937 0.146 -179.1428 178.6187 -1.0513 -2.1402 178.1899 0.8287 -179.5893 -179.5258 0.0562 0.5641 -179.381 -179.0895 0.9654 -1.5039 179.7962 177.7759 -0.924 1.0012 179.6845 -178.5753 0.108 0.2531 -179.9074 -179.8027 0.0368 -0.7108 179.2456 179.4467 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 212.18419999999992 AuxInfo=1/0/N:13,11,14,10,12,9,15,8,6,7,5,4,2,3,1/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.1,14.1/rA:25SO1O1NN2C3C3C3C3C3C3C3CC3C3HHHHHHHHHH/rB:s1;s1;s1;;s4;s5s6;s7;s6;s8;s9s10;s8;s1;s12;s5s14;s4;s9;s10;s11;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.451148 0.000000 1.449409 2.518952 0.000000 1.719626 2.574230 2.617257 0.000000 3.936870 4.907207 4.715252 2.790084 0.000000 2.707068 3.877697 3.018920 1.433247 2.372897 0.000000 3.690023 4.867634 4.111511 2.449905 1.346532 1.392072 0.000000 4.869877 6.144007 4.981610 3.725651 2.409895 2.403241 1.410669 0.000000 3.315736 4.489637 3.035442 2.427906 3.658245 1.397098 2.434921 2.788668 0.000000 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7.457663 6.371757 8.207703 1.826871 1.829144 0.000000 7.591706 8.290159 8.552218 6.051469 3.414271 5.321541 3.873422 3.452734 6.169029 4.697061 5.895460 2.177037 7.359564 1.094091 2.188659 5.602737 7.238562 4.906283 6.841823 2.528837 6.924677 6.893050 8.426438 0.000000 6.050664 6.353481 7.325821 4.639900 2.081147 4.500364 3.322448 3.901930 5.756398 5.330086 6.084233 3.434921 5.976337 2.199213 1.095948 3.864072 6.661229 5.994428 7.169209 4.357272 5.905018 5.301816 7.021804 2.524614 0.000000 1.0175593 0.3487187 0.2833862 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= 175 175 175 175 175 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 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= 6555 NPrTT= 33240 LenC2= 5985 LenP2D= 19930. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 4.87D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 173 173 173 173 173 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1043.41933554938 -1043.37714224615 0.042193303227 -1043.75417452593 -0.377032279776 -1043.84381480902 -0.089640283090 -1043.92232785833 -0.078513049312 -1043.93328246437 -0.010954606036 -1043.93483251118 -0.001550046812 -1043.93505688273 -0.000224371549 -1043.93507044759 -0.000013564864 -1043.93507266301 -0.000002215420 -1043.93515844023 -0.000085777215 -1043.93515850151 -0.000000061282 -1043.93515865605 -0.000000154542 -1043.93515875727 -0.000000101219 -1043.93515878313 -0.000000025857 -1043.93515878415 -0.000000001025 -1043.93515878420 -0.000000000052 -1043.93515878427 -0.000000000064 -1043.93515878423 0.000000000041 -1043.93515878 19 1.041888664938e+03 -4.689257478308e+03 1.484727817255e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129890782. IVT= 116856 IEndB= 116856 NGot= 2818572288 MDV= 2691549087 LenX= 2691549087 LenY= 2691516962 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.67474299e+00 5.42154335e-01 5.87503979e-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 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.095048694 0.074461381 -0.004028263 -0.138411596 0.057944120 -0.092805375 -0.008734182 -0.151150011 0.094578798 0.043942181 -0.014206240 -0.028934196 -0.000989983 0.035572591 -0.005358983 -0.047777071 -0.014583050 -0.015499455 0.009768099 -0.000581646 0.001973601 0.014573052 -0.014071832 0.004919691 -0.016808734 0.005416912 -0.005322234 0.000700283 -0.020679897 0.003196876 0.019473750 -0.009551082 0.008429110 0.021305722 0.005533055 0.005343095 0.010154862 0.031968382 0.030090105 0.024018309 -0.013366031 0.008738082 -0.034850837 0.019178789 -0.012818061 -0.003956332 0.002001060 0.003189215 -0.005231131 0.002346415 -0.001924991 0.006250478 -0.000509482 0.001710887 -0.000473624 -0.005788123 0.000571695 0.003244467 -0.005579151 0.001477630 0.005224799 -0.000442208 0.000793649 0.002598089 0.002775156 -0.002534391 -0.004347376 0.001162287 0.004279727 0.005056926 0.004252756 0.000926173 0.000221156 0.007895848 -0.000992387 0.151150011 0.035014277 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1044.01280896556 -1044.01282041806 -0.000011452508 -1044.01281772430 0.000002693760 -1044.01282057179 -0.000002847489 -1044.01282069026 -0.000000118464 -1044.01282069396 -0.000000003703 -1044.01282069558 -0.000000001622 -1044.01282069571 -0.000000000132 -1044.01282069572 -0.000000000005 -1044.01282069570 0.000000000016 -1044.01282070 10 1.039911567096e+03 -4.587971276669e+03 1.435608467959e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129890782. IVT= 116856 IEndB= 116856 NGot= 2818572288 MDV= 2691549087 LenX= 2691549087 LenY= 2691516962 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= 15931 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 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 -88.311707 -18.773106 -18.772486 -14.041257 -14.023168 -9.968824 -9.963020 -9.958355 -9.957431 -9.943935 -9.942611 -9.935101 -9.927684 -9.924399 -9.921334 -7.902424 -5.922155 -5.920836 -5.919617 -0.986433 -0.894797 -0.891323 -0.853986 -0.785881 -0.747605 -0.718904 -0.703222 -0.678924 -0.611923 -0.599955 -0.592365 -0.551560 -0.503828 -0.495292 -0.481322 -0.464771 -0.445036 -0.440110 -0.430452 -0.420514 -0.410566 -0.399033 -0.391807 -0.388689 -0.382732 -0.376357 -0.349730 -0.332768 -0.328685 -0.308174 -0.266932 -0.263864 -0.250841 -0.249047 -0.248320 -0.244758 -0.233303 -0.201642 -0.110731 -0.092312 -0.067587 -0.050640 -0.026643 -0.015808 0.014754 0.024557 0.068792 0.086622 0.097488 0.106613 0.110423 0.112349 0.121315 0.129456 0.135202 0.137945 0.153531 0.172344 0.179759 0.194724 0.202657 0.208156 0.220182 0.225591 0.229940 0.239467 0.248249 0.251147 0.265285 0.283964 0.295416 0.310652 0.314079 0.326135 0.339409 0.345381 0.352853 0.356180 0.368539 0.373362 0.374904 0.382714 0.389091 0.403693 0.413778 0.421373 0.424346 0.436696 0.450558 0.462747 0.480906 0.500991 0.517512 0.523922 0.542117 0.568822 0.571546 0.587134 0.595399 0.604856 0.616701 0.626175 0.654893 0.666510 0.678853 0.684768 0.703750 0.727526 0.729674 0.745020 0.756922 0.768207 0.828985 0.841183 0.861362 0.887233 0.891645 0.900212 0.941638 0.945316 0.965246 0.979787 1.001393 1.022804 1.060285 1.064500 1.084944 1.103538 1.127134 1.163829 1.181542 1.206837 1.245309 1.347142 1.380349 1.423111 1.442191 1.485958 1.549375 5.048207 5.058378 5.072389 7.261595 22.253512 22.440951 22.501548 22.527641 22.556469 22.594678 22.640647 22.681903 22.705782 22.760502 31.494494 31.533425 41.406975 41.432009 191.482334 121.098486 29.118934 29.118860 22.045498 22.045903 15.954922 15.952714 15.955578 15.954168 15.953499 15.954628 15.955209 15.955691 15.954695 15.954440 18.407574 17.469731 17.476078 17.477579 2.576447 1.815896 2.851852 1.978750 1.607568 1.716640 1.828538 1.680387 1.712582 2.109670 1.666080 1.727391 1.700932 1.403054 1.542107 1.462220 1.488740 1.441055 1.894332 1.345225 1.291951 1.403801 1.399890 1.233176 2.152369 1.402386 1.370126 1.415813 1.246564 1.451519 1.213484 1.835252 1.757795 1.694771 1.965377 2.162982 2.182901 1.882712 1.539263 2.258933 2.410295 1.476619 2.766028 2.262763 2.352834 2.783392 1.749449 1.260469 1.260472 1.285391 1.328147 1.256723 1.747917 1.368197 1.091093 1.196932 1.173067 1.307453 1.529205 1.741421 1.366876 1.223532 1.446841 1.251346 1.242668 1.281939 1.541252 1.574803 1.412836 1.815008 1.343585 1.452193 1.660339 1.758667 1.564918 2.305958 1.528354 1.969758 1.886079 1.590206 2.031758 1.787424 1.903496 1.670120 2.111292 1.961990 2.079065 1.830360 2.361018 2.262004 2.344704 2.087894 1.869807 2.407382 2.441603 2.503365 2.814496 2.266843 2.592774 2.205476 2.247419 3.051868 2.349538 2.633870 2.377682 2.511377 2.612736 2.369713 2.440606 2.380453 2.440498 2.117204 2.620853 2.664967 2.602244 2.633890 3.006918 2.935789 2.736075 2.868165 2.918378 2.989786 2.816338 2.791607 2.646774 2.777365 2.712957 3.021951 2.694102 2.904331 2.645074 3.104933 2.844336 2.966990 3.618039 3.402619 3.199845 4.469656 3.890577 4.419781 13.830757 13.849104 13.881281 29.679669 57.411967 57.408054 57.395391 57.403557 57.403313 57.408126 57.399253 57.400882 57.389622 57.379810 80.071109 80.068256 105.857411 105.854716 495.249695 1.039911567096D+03 PT2021.600S Sat Sep 2 17:15:41 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 S O O N N C C C C C C C C C C H H H H H H H H H H 1.178199 -0.558075 -0.553197 -0.706172 -0.054036 0.345682 -0.128578 0.460412 -0.305077 -0.437442 -0.238100 -0.328673 -0.789243 -0.183012 -0.386289 0.345040 0.277468 0.243105 0.244367 0.253197 0.270473 0.267856 0.286050 0.244195 0.251851 0.00000 -9.96882 -9.96302 -9.95835 -9.95743 -9.94393 -9.94261 -9.93510 -9.92768 -9.92440 -9.92133 -7.90242 -5.92216 -5.92084 -5.91962 -0.98643 -0.89480 -0.89132 -0.85399 -0.78588 -0.74760 -0.71890 -0.70322 -0.67892 -0.61192 -0.59995 -0.59236 -0.55156 -0.50383 -0.49529 -0.48132 -0.46477 -0.44504 -0.44011 -0.43045 -0.42051 -0.41057 -0.39903 -0.39181 -0.38869 -0.38273 -0.37636 -0.34973 -0.33277 -0.32869 -0.30817 -0.26693 -0.26386 -0.25084 -0.24905 -0.24832 -0.24476 -0.23330 -0.20164 -0.11073 -0.09231 -0.06759 -0.05064 -0.02664 -0.01581 0.01475 0.02456 0.06879 0.08662 0.09749 0.10661 0.11042 0.11235 0.12131 0.12946 0.13520 0.13794 0.15353 0.17234 0.17976 0.19472 0.20266 0.20816 0.22018 0.22559 0.22994 0.23947 0.24825 0.25115 0.26528 0.28396 0.29542 0.31065 0.31408 0.32614 0.33941 0.34538 0.35285 0.35618 0.36854 0.37336 0.37490 0.38271 0.38909 0.40369 0.41378 0.42137 0.42435 0.43670 0.45056 0.46275 0.48091 0.50099 0.51751 0.52392 0.54212 0.56882 0.57155 0.58713 0.59540 0.60486 0.61670 0.62618 0.65489 0.66651 0.67885 0.68477 0.70375 0.72753 0.72967 0.74502 0.75692 0.76821 0.82898 0.84118 0.86136 0.88723 0.89164 0.90021 0.94164 0.94532 0.96525 0.97979 1.00139 1.02280 1.06028 1.06450 1.08494 1.10354 1.12713 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0.28434 0.42303 1.15972 0.83035 0.88121 0.75518 1.08498 0.97355 0.87460 0.19454 0.03067 0.29181 1.17437 0.81394 0.76328 0.34662 0.85593 0.91237 0.80878 -0.06673 -0.08992 0.14752 1.17432 0.81378 0.75683 0.43882 0.92404 0.85477 0.81202 0.07155 0.08230 0.22030 1.17435 0.81388 0.75892 0.40531 0.90721 0.91560 0.79017 -0.21601 -0.16962 0.14901 1.17436 0.81407 0.75125 0.56931 0.94586 0.88476 0.79069 0.16310 0.05297 0.22098 1.17435 0.81407 0.74962 0.56312 0.93009 0.89670 0.79346 0.17763 0.09910 0.23934 1.17442 0.81412 0.75571 0.53875 0.90662 0.92865 0.76643 -0.03945 0.15226 0.22170 1.17442 0.81402 0.75883 0.53903 0.92554 0.91933 0.75561 0.12020 0.08613 0.22397 1.17432 0.81424 0.73630 0.79406 0.96750 0.94398 0.76849 0.22012 0.19123 0.12973 1.17439 0.81416 0.75617 0.51353 0.92737 0.91168 0.77526 0.11116 -0.01408 0.20735 1.17443 0.81417 0.77035 0.50044 0.86967 0.94187 0.76803 0.14996 0.16979 0.21093 0.47171 0.18325 0.50626 0.18835 0.51416 0.24641 0.51483 0.25059 0.51405 0.23662 0.50088 0.22123 0.50110 0.22503 0.50064 0.20777 0.51299 0.25270 0.51606 0.23565 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 S O O N N C C C C C C C C C C H H H H H H H H H H 1.033161 -0.532586 -0.532518 -0.619645 -0.076625 0.333810 -0.148725 0.471165 -0.367358 -0.437487 -0.219204 -0.317096 -0.739969 -0.176993 -0.369651 0.345037 0.305386 0.239430 0.234582 0.249332 0.277890 0.273865 0.291591 0.234314 0.248294 0.00000 2.46609719e+00 2.62752445e-01 1.69489037e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.2682 0.6679 4.3080 7.6351 -102.3723 -89.9251 -97.4181 0.1488 -10.9524 1.7868 -5.8005 6.6467 -0.8463 0.1488 -10.9524 1.7868 217.6382 -45.3855 32.7482 55.3271 -1.9353 58.8529 15.0939 -10.1575 17.6765 -24.6711 -3714.1987 -1066.3312 -375.9159 110.4165 -151.9780 104.0124 61.1595 -45.5201 97.9300 -805.1676 -668.7451 -263.0967 72.0741 -31.9254 12.4027 0 -1044.0128207 3.154E-9 3.147E-5 -4.3125017,4.9416855,-0.6291838,0.1106581,-8.1428175,1.3284318 C01 [X(C10H10N2O2S1)] 2.4660972 0.2627524 1.6948904 @ 0.000028141 -0.000133313 -0.000024986 -0.000012722 0.000063054 -0.000044866 -0.000002880 0.000040931 0.000026967 0.000013226 0.000057050 0.000084626 0.000012806 -0.000007304 0.000005213 -0.000025619 0.000009087 -0.000044030 -0.000012624 -0.000046930 -0.000009766 -0.000067317 0.000022985 -0.000029899 0.000047583 -0.000028081 0.000037697 0.000076876 0.000027118 0.000027714 -0.000072645 0.000017699 -0.000027680 -0.000000348 -0.000020504 0.000000472 0.000039383 0.000022979 0.000029285 -0.000004898 0.000016575 -0.000011083 0.000010525 -0.000013986 0.000000033 0.000001083 -0.000003661 -0.000004183 0.000004945 -0.000009456 0.000016650 -0.000014610 -0.000008346 -0.000009389 0.000004525 0.000001376 0.000007701 -0.000003142 0.000003879 -0.000006822 0.000001034 0.000004663 0.000003709 -0.000020458 0.000003051 -0.000017281 0.000007466 -0.000010599 0.000008928 -0.000004417 -0.000005577 -0.000013198 -0.000005913 -0.000002690 -0.000005813 212.18419999999992 AuxInfo=1/0/N:13,11,14,10,12,9,15,8,6,7,5,4,2,3,1/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.1,14.1/rA:25SO1O1NN2C3C3C3C3C3C3C3CC3C3HHHHHHHHHH/rB:s1;s1;s1;;s4;s5s6;s7;s6;s8;s9s10;s8;s1;s12;s5s14;s4;s9;s10;s11;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2159 CBGUSER 000151506 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H10N2O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 212.18419999999992 0 1 AuxInfo=1/0/N:13,11,14,10,12,9,15,8,6,7,5,4,2,3,1/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.1,14.1/rA:25SO1O1NN2C3C3C3C3C3C3C3CC3C3HHHHHHHHHH/rB:s1;s1;s1;;s4;s5s6;s7;s6;s8;s9s10;s8;s1;s12;s5s14;s4;s9;s10;s11;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20353.inp" -scrdir="/scratch/" chk=000151506-Freq.chk nprocshared=12 mem=21GB #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 000151506 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 32 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000131 0.000038 0.062836 0.019417 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.782266e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1068.4384344644 178 412 178 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 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 0 212.18419999999992 AuxInfo=1/0/N:13,11,14,10,12,9,15,8,6,7,5,4,2,3,1/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.1,14.1/rA:25SO1O1NN2C3C3C3C3C3C3C3CC3C3HHHHHHHHHH/rB:s1;s1;s1;;s4;s5s6;s7;s6;s8;s9s10;s8;s1;s12;s5s14;s4;s9;s10;s11;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.618544 0.000000 1.620503 2.839810 0.000000 1.866735 2.763960 2.815479 0.000000 4.268603 4.907109 5.369395 2.714063 0.000000 2.853129 4.080064 3.344163 1.408371 2.419784 0.000000 4.011415 5.044295 4.737697 2.431403 1.385822 1.449228 0.000000 5.237126 6.412602 5.705717 3.758179 2.488269 2.501966 1.443973 0.000000 3.379525 4.834069 3.177369 2.483085 3.707352 1.407042 2.468478 2.859975 0.000000 5.522028 6.900895 5.581384 4.269384 3.771424 2.863735 2.481721 1.431559 2.468464 0.000000 4.743322 6.223683 4.476253 3.769371 4.218110 2.452734 2.833575 2.448879 1.426670 1.399699 0.000000 6.412840 7.443596 7.048078 4.880350 2.850882 3.786202 2.451753 1.433967 4.292059 2.528212 3.787271 0.000000 1.926493 2.882598 2.855743 3.021304 4.424445 3.482635 4.235590 5.275122 3.990877 5.606170 5.041204 6.290946 0.000000 6.558949 7.332096 7.473331 5.003142 2.444422 4.229235 2.780518 2.448995 5.089236 3.784593 4.895865 1.397242 6.404460 0.000000 5.579007 6.139764 6.696648 4.059743 1.347035 3.650123 2.342112 2.806164 4.809355 4.235072 5.027250 2.439270 5.531772 1.431645 0.000000 2.420382 2.813511 3.691291 1.038873 2.195309 2.048129 2.482333 3.921490 3.353295 4.734197 4.499179 4.797678 3.308463 4.627529 3.475728 0.000000 3.120342 4.585638 2.431811 2.736079 4.582752 2.165340 3.460134 3.953545 1.093854 3.455749 2.196433 5.385441 3.988590 6.152758 5.773373 3.746939 0.000000 6.587531 7.989127 6.566340 5.364841 4.668923 3.959506 3.473974 2.189589 3.462531 1.095827 2.174700 2.779512 6.573476 4.165274 4.908156 5.808155 4.361847 0.000000 5.397953 6.927992 4.822225 4.651023 5.312963 3.433361 3.928808 3.443315 2.173940 2.163914 1.095338 4.685520 5.699409 5.884984 6.104336 5.468911 2.507396 2.504570 0.000000 7.367379 8.473222 7.876865 5.872057 3.947031 4.683441 3.452035 2.190728 4.956348 2.778530 4.166884 1.096153 7.184609 2.173906 3.443947 5.860655 6.035664 2.579651 4.888015 0.000000 2.471981 3.767460 3.018182 3.120434 4.248511 3.108275 3.790116 4.596745 3.387299 4.771555 4.228271 5.651430 1.098677 5.954755 5.299776 3.558293 3.507031 5.672570 4.842198 6.452362 0.000000 2.468435 2.968630 3.754426 3.189827 4.045735 3.752324 4.195918 5.317260 4.564137 5.907451 5.571361 6.136868 1.098407 6.017648 5.024468 3.120242 4.747249 6.875830 6.357971 7.084896 1.833447 0.000000 2.456605 3.152891 3.031882 3.942615 5.518083 4.468196 5.311264 6.307591 4.798379 6.524279 5.844051 7.346139 1.098757 7.484436 6.615697 4.274072 4.603079 7.457662 6.371756 8.207702 1.826870 1.829144 0.000000 7.591707 8.290159 8.552217 6.051469 3.414272 5.321541 3.873422 3.452733 6.169029 4.697061 5.895460 2.177037 7.359564 1.094091 2.188660 5.602736 7.238562 4.906282 6.841822 2.528837 6.924677 6.893049 8.426438 0.000000 6.050664 6.353480 7.325820 4.639900 2.081148 4.500364 3.322448 3.901931 5.756398 5.330087 6.084233 3.434922 5.976338 2.199213 1.095948 3.864072 6.661229 5.994428 7.169208 4.357272 5.905018 5.301816 7.021803 2.524615 0.000000 C10H10N2O2S 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 0 212.18419999999992 AuxInfo=1/0/N:13,11,14,10,12,9,15,8,6,7,5,4,2,3,1/E:(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.1,14.1/rA:25SO1O1NN2C3C3C3C3C3C3C3CC3C3HHHHHHHHHH/rB:s1;s1;s1;;s4;s5s6;s7;s6;s8;s9s10;s8;s1;s12;s5s14;s4;s9;s10;s11;s12;s13;s13;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.0175593 0.3487187 0.2833862 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= 6555 NPrTT= 33240 LenC2= 5985 LenP2D= 19930. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 4.87D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 173 173 173 173 173 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1043.45171359467 -1043.02359803652 0.428115558153 -1043.44745513893 -0.423857102408 -1043.09442766636 0.353027472572 -1043.94933382162 -0.854906155264 -1043.83339610534 0.115937716277 -1043.99659712155 -0.163201016204 -1044.01165975567 -0.015062634117 -1044.01229779067 -0.000638035000 -1044.01255652193 -0.000258731265 -1044.01258794200 -0.000031420066 -1044.01259159326 -0.000003651262 -1044.01280444056 -0.000212847302 -1044.01280446225 -0.000000021688 -1044.01280454848 -0.000000086227 -1044.01280470009 -0.000000151612 -1044.01280475588 -0.000000055796 -1044.01280475833 -0.000000002447 -1044.01280475893 -0.000000000598 -1044.01280475908 -0.000000000148 -1044.01280475905 0.000000000025 -1044.01280475907 -0.000000000022 -1044.01280476 22 1.039911727271e+03 -4.587971488040e+03 1.435608521545e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129891074. IVT= 117148 IEndB= 117148 NGot= 2818572288 MDV= 2691548795 LenX= 2691548795 LenY= 2691516670 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571856 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129781489. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 8.92D-15 1.28D-09 XBig12= 6.77D+02 1.68D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.92D-15 1.28D-09 XBig12= 2.53D+02 3.18D+00. 75 vectors produced by pass 2 Test12= 8.92D-15 1.28D-09 XBig12= 1.12D+00 1.36D-01. 75 vectors produced by pass 3 Test12= 8.92D-15 1.28D-09 XBig12= 5.34D-04 2.51D-03. 60 vectors produced by pass 4 Test12= 8.92D-15 1.28D-09 XBig12= 1.56D-07 5.79D-05. 9 vectors produced by pass 5 Test12= 8.92D-15 1.28D-09 XBig12= 2.26D-11 3.66D-07. 3 vectors produced by pass 6 Test12= 8.92D-15 1.28D-09 XBig12= 4.14D-15 7.95D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 372 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 225.303 2.506 179.852 -8.167 2.803 86.910 453.191 -2.524 466.402 -44.034 22.138 158.823 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1082S Sat Sep 2 17:17:17 2017 -88.31170 -18.77311 -18.77248 -14.04124 -14.02317 -9.96883 -9.96302 -9.95836 -9.95743 -9.94394 -9.94261 -9.93510 -9.92769 -9.92440 -9.92134 -7.90242 -5.92215 -5.92083 -5.91961 -0.98643 -0.89480 -0.89132 -0.85398 -0.78588 -0.74760 -0.71890 -0.70323 -0.67892 -0.61192 -0.59996 -0.59237 -0.55156 -0.50383 -0.49529 -0.48132 -0.46477 -0.44504 -0.44011 -0.43045 -0.42051 -0.41057 -0.39904 -0.39181 -0.38869 -0.38273 -0.37636 -0.34973 -0.33277 -0.32869 -0.30817 -0.26693 -0.26386 -0.25084 -0.24905 -0.24832 -0.24476 -0.23330 -0.20164 -0.11073 -0.09231 -0.06759 -0.05064 -0.02665 -0.01581 0.01476 0.02455 0.06880 0.08661 0.09749 0.10661 0.11043 0.11235 0.12132 0.12948 0.13520 0.13794 0.15352 0.17234 0.17977 0.19472 0.20266 0.20815 0.22017 0.22560 0.22993 0.23946 0.24824 0.25114 0.26527 0.28394 0.29538 0.31067 0.31410 0.32611 0.33940 0.34536 0.35284 0.35617 0.36854 0.37336 0.37491 0.38269 0.38906 0.40369 0.41378 0.42139 0.42434 0.43670 0.45055 0.46275 0.48091 0.50099 0.51751 0.52391 0.54211 0.56882 0.57151 0.58714 0.59541 0.60487 0.61671 0.62620 0.65489 0.66652 0.67885 0.68477 0.70373 0.72755 0.72967 0.74502 0.75690 0.76820 0.82899 0.84116 0.86135 0.88723 0.89165 0.90019 0.94165 0.94531 0.96525 0.97979 1.00138 1.02282 1.06028 1.06450 1.08496 1.10352 1.12710 1.16383 1.18152 1.20685 1.24531 1.34713 1.38034 1.42310 1.44220 1.48595 1.54935 5.04822 5.05838 5.07241 7.26162 22.25351 22.44095 22.50155 22.52764 22.55647 22.59468 22.64065 22.68190 22.70578 22.76050 31.49450 31.53343 41.40698 41.43201 191.48234 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 S O O N N C C C C C C C C C C H H H H H H H H H H 1.033130 -0.532579 -0.532507 -0.619605 -0.076525 0.334015 -0.148784 0.471064 -0.367565 -0.437492 -0.219121 -0.317036 -0.739956 -0.177053 -0.369688 0.345008 0.305454 0.239418 0.234551 0.249308 0.277892 0.273861 0.291589 0.234343 0.248277 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 S O O N N C C C C C C C C C C 1.033130 -0.532579 -0.532507 -0.274597 -0.076525 0.334015 -0.148784 0.471064 -0.062110 -0.198074 0.015430 -0.067728 0.103386 0.057290 -0.121411 0.00000 -2.47484834e+00 -1.60526200e-02 1.70260259e+00 2.25302580e+02 2.50582020e+00 1.79852254e+02 -8.16733160e+00 2.80278742e+00 8.69096948e+01 -3.6468 -0.9753 -0.0015 0.0018 0.0023 7.5865 16.3737 39.1727 90.6786 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 15.6951 39.1005 90.6661 127.2599 160.6347 170.5011 178.8894 193.9226 208.1267 256.5939 278.9307 338.8290 349.2849 408.4890 426.9560 468.3499 486.8169 508.8610 534.8708 557.5575 570.5054 595.7058 648.1067 709.3622 767.3626 793.9286 797.2237 811.7835 830.8044 849.9740 876.5008 905.6109 911.7111 945.4349 962.0697 983.2614 992.7849 1020.2700 1028.4389 1050.7663 1079.2467 1142.5403 1190.6498 1221.6896 1235.8827 1276.2792 1291.3505 1301.3535 1357.7309 1384.2472 1408.0498 1410.3967 1417.0914 1431.1211 1455.1103 1497.9958 1561.2253 1587.3743 1612.2461 3029.6274 3131.5619 3132.6976 3137.4973 3154.5698 3171.0166 3174.4362 3180.8066 3185.5475 3345.0409 5.0923 5.0288 5.9767 4.3276 2.3893 1.7018 3.6449 4.1249 8.0349 4.4270 4.6032 8.4187 6.3256 5.4507 4.1608 3.2600 4.9328 6.6418 3.9489 6.3398 4.3308 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