Gaussian 09 GINC-KIMIK2023 CBGUSER 000043545 EM64L-G09RevD.01 11-May-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 217.0743609999999 0 1 AuxInfo=1/0/N:13,14,10,11,8,9,15,12,7,6,5,3,4,2,1/E:(1,2)(3,4)(5,6)(12,13)/CRV:3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.1,11.1,15.4/rA:25P4OOOO1N1C3C3C3C3C3C3CCC2HHHHHHHHHH/rB:s1;s1;s1;s1;;s2;s7;s7;s8;s9;s10s11;s3;s4;s6s12;s8;s9;s10;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29932.inp" -scrdir="/scratch/" chk=000043545.chk nprocshared=4 mem=7GB #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 000043545 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 31 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1 0 0 0 0 2 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 1 1 1 1 2 3 4 6 7 7 8 8 9 9 10 10 11 11 12 13 13 13 14 14 14 2 3 4 5 7 13 14 15 8 9 10 16 11 17 12 18 12 19 15 20 21 22 23 24 25 1.6155 1.6207 1.6218 1.5029 1.3687 1.417 1.4173 1.1621 1.3912 1.391 1.3948 1.0837 1.3949 1.0864 1.3948 1.0874 1.3949 1.0874 1.4288 1.0927 1.0926 1.0931 1.0924 1.0929 1.0928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 2 2 8 7 7 10 7 7 11 8 8 12 9 9 12 10 10 11 3 3 3 20 20 21 4 4 4 23 23 24 1 1 1 1 1 1 2 3 4 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 14 14 14 3 4 5 4 5 5 7 13 14 8 9 9 10 16 16 11 17 17 12 18 18 12 19 19 11 15 15 20 21 22 21 22 22 23 24 25 24 25 25 104.1327 103.4349 115.0113 104.0302 115.2781 113.5583 125.0086 118.426 120.0418 119.7032 119.7713 120.5255 119.7405 122.9273 117.3318 119.7394 120.496 119.7645 119.9964 119.1755 120.8282 119.9944 119.1346 120.871 120.0038 119.9835 120.0127 108.698 110.4699 109.7636 109.0368 109.0387 109.8034 110.7055 109.9835 108.5664 109.8711 108.8311 108.8398 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A40 A41 6 6 15 15 12 12 18 18 -1 -2 180.0106 estimate D2E/DX2|estimate D2E/DX2 180.0025 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 3 4 5 2 4 5 2 3 5 1 1 1 1 1 1 1 1 2 2 9 9 2 2 8 8 7 7 16 16 7 7 17 17 8 8 18 18 9 9 19 19 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 2 2 2 3 3 3 4 4 4 7 7 13 13 13 14 14 14 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 7 7 7 13 13 13 14 14 14 8 9 20 21 22 23 24 25 10 16 10 16 11 17 11 17 12 18 12 18 12 19 12 19 11 15 11 15 10 15 10 15 -67.1205 -175.6131 59.9917 -173.052 -65.0001 60.0017 54.6615 -53.9077 179.9977 0.0072 -179.9841 179.2453 59.6484 -61.5756 57.5331 -64.075 176.9375 -179.9935 0.2395 -0.0023 -179.7693 179.997 -0.0069 0.0059 -179.998 0.0015 -179.9562 179.7813 -0.1763 -0.0086 -179.9898 179.9953 0.014 -0.0042 179.9517 179.9527 -0.0914 0.0078 -179.9481 179.9887 0.0328 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 117 150 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= 5870 LenP2D= 19249. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 6.42D-04 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00110 0.00406 0.00572 0.01607 0.02018 0.02142 0.02157 0.02164 0.02168 0.02185 0.02187 0.02210 0.02280 0.02420 0.02692 0.05935 0.08023 0.10224 0.10315 0.10864 0.10907 0.12224 0.12409 0.13510 0.15158 0.15851 0.15981 0.15991 0.16005 0.16017 0.16047 0.16073 0.16199 0.16460 0.17110 0.21503 0.21814 0.22293 0.23052 0.23847 0.24405 0.24918 0.25802 0.30107 0.34462 0.34485 0.34497 0.34525 0.34536 0.34695 0.35113 0.35130 0.35282 0.35800 0.37521 0.41407 0.42436 0.42901 0.43153 0.43858 0.45974 0.46452 0.46710 0.47269 0.47848 0.48491 0.54222 0.69844 1.28106 RFO step: Lambda=-9.01343816D-08. 1 2 3 0.00239409 0.00000247 0.00000000 0.00000200 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 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 3.29633 3.26687 3.21890 2.98990 2.67728 2.81306 2.81212 2.26082 2.67474 2.66945 2.66048 2.06863 2.65702 2.06600 2.68770 2.06778 2.69019 2.06765 2.71899 2.07787 2.08586 2.08524 2.08622 2.08259 2.07773 1.72311 1.72590 2.08235 1.87337 2.02578 1.99169 2.15875 2.06206 2.10529 2.13998 2.02135 2.12067 2.07354 2.10355 2.10608 2.08290 2.08151 2.11878 2.10494 2.09105 2.08716 2.09762 2.09692 2.08862 2.08661 2.09985 2.09672 1.82158 1.92569 1.93233 1.92741 1.93230 1.92253 1.93141 1.91882 1.81577 1.93007 1.93060 1.93436 3.14275 3.14306 -1.40630 2.97070 0.80305 2.69013 -1.80900 0.44233 0.86660 -0.91545 3.09707 -0.63273 2.56024 -2.86904 1.34353 -0.78935 0.95204 -1.18508 3.02594 -3.09808 0.03708 -0.01074 3.12442 3.09239 -0.05102 0.00156 3.14134 0.01003 -3.14064 -3.12512 0.00740 0.00838 -3.14096 -3.13136 0.00248 -0.00036 3.13906 -3.13290 0.00652 -0.00900 3.13477 3.14031 0.00089 -0.00009 0.00004 0.00010 0.00010 -0.00005 -0.00010 0.00000 -0.00003 0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00003 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00006 -0.00004 -0.00002 0.00040 -0.00021 -0.00023 -0.00017 -0.00004 0.00008 -0.00003 -0.00010 0.00005 0.00003 0.00000 0.00008 -0.00001 -0.00008 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00009 -0.00010 -0.00002 0.00002 0.00002 -0.00002 0.00017 0.00010 -0.00001 0.00006 -0.00003 0.00005 -0.00020 0.00014 -0.00001 0.00002 -0.00001 -0.00005 0.00012 -0.00008 0.00002 0.00002 -0.00004 0.00002 -0.00002 0.00001 0.00020 -0.00004 0.00013 -0.00007 -0.00015 -0.00005 0.00014 0.00004 0.00011 -0.00005 -0.00017 -0.00006 0.00005 0.00017 0.00110 0.00110 0.00106 -0.00174 -0.00165 -0.00162 -0.00141 -0.00143 -0.00146 0.00035 0.00014 0.00211 0.00211 0.00211 -0.00054 -0.00060 -0.00061 -0.00033 -0.00060 -0.00010 -0.00037 0.00027 0.00017 0.00005 -0.00004 0.00001 0.00016 0.00028 0.00043 0.00008 -0.00006 0.00017 0.00004 0.00012 0.00008 -0.00003 -0.00007 -0.00016 -0.00012 -0.00003 0.00001 -0.00015 0.00004 0.00013 -0.00009 -0.00001 -0.00013 0.00003 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00002 0.00000 0.00000 0.00001 0.00004 0.00002 0.00004 -0.00001 -0.00006 -0.00002 0.00012 -0.00002 -0.00005 0.00006 -0.00002 -0.00005 0.00002 0.00007 -0.00009 0.00003 0.00004 -0.00007 0.00002 -0.00005 0.00003 0.00001 -0.00008 0.00007 -0.00003 -0.00003 0.00006 0.00002 -0.00001 0.00006 -0.00003 -0.00002 -0.00002 -0.00002 0.00000 -0.00007 0.00004 0.00002 0.00002 -0.00003 -0.00015 0.00008 0.00008 0.00006 0.00016 0.00020 0.00011 -0.00092 -0.00097 -0.00086 0.00072 0.00076 0.00066 0.00069 0.00068 0.00037 0.00033 0.00035 0.00003 0.00000 -0.00001 -0.00004 0.00000 0.00007 0.00003 0.00010 0.00017 -0.00010 0.00020 -0.00007 -0.00020 0.00007 -0.00028 0.00000 -0.00034 -0.00003 -0.00007 0.00024 0.00035 0.00005 0.00009 -0.00022 -0.00009 0.00000 0.00010 0.00031 -0.00022 -0.00036 -0.00014 -0.00003 0.00009 -0.00004 -0.00009 0.00003 0.00004 0.00000 0.00006 0.00000 -0.00009 0.00000 0.00000 0.00003 0.00000 0.00003 0.00002 -0.00001 0.00002 0.00004 0.00011 -0.00006 -0.00003 -0.00005 0.00000 0.00010 0.00015 0.00005 0.00005 0.00004 -0.00008 0.00007 -0.00013 0.00005 0.00002 0.00006 -0.00008 -0.00003 0.00008 -0.00005 0.00003 -0.00006 0.00003 -0.00001 -0.00005 0.00007 0.00022 -0.00005 0.00018 -0.00011 -0.00017 -0.00007 0.00012 0.00004 0.00004 -0.00001 -0.00015 -0.00004 0.00002 0.00002 0.00118 0.00118 0.00112 -0.00158 -0.00145 -0.00151 -0.00233 -0.00240 -0.00232 0.00107 0.00089 0.00277 0.00280 0.00279 -0.00017 -0.00027 -0.00026 -0.00030 -0.00060 -0.00011 -0.00041 0.00026 0.00024 0.00008 0.00006 0.00017 0.00006 0.00048 0.00036 -0.00013 0.00001 -0.00010 0.00003 -0.00022 0.00005 -0.00010 0.00017 0.00019 -0.00007 0.00006 -0.00021 3.29624 3.26687 3.21901 2.99021 2.67706 2.81269 2.81198 2.26079 2.67483 2.66941 2.66039 2.06866 2.65706 2.06600 2.68776 2.06778 2.69010 2.06765 2.71899 2.07790 2.08586 2.08527 2.08624 2.08258 2.07775 1.72315 1.72601 2.08230 1.87334 2.02573 1.99170 2.15885 2.06221 2.10535 2.14004 2.02139 2.12059 2.07362 2.10342 2.10613 2.08292 2.08157 2.11870 2.10491 2.09113 2.08711 2.09765 2.09685 2.08866 2.08660 2.09979 2.09679 1.82180 1.92565 1.93252 1.92731 1.93213 1.92246 1.93153 1.91886 1.81580 1.93006 1.93045 1.93432 3.14277 3.14308 -1.40512 2.97188 0.80417 2.68855 -1.81045 0.44083 0.86427 -0.91785 3.09475 -0.63166 2.56114 -2.86627 1.34633 -0.78657 0.95187 -1.18536 3.02567 -3.09838 0.03647 -0.01085 3.12401 3.09265 -0.05078 0.00164 3.14139 0.01020 -3.14058 -3.12464 0.00776 0.00825 -3.14095 -3.13146 0.00252 -0.00057 3.13911 -3.13300 0.00668 -0.00880 3.13470 3.14037 0.00068 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000098 0.000022 0.009594 0.002394 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.432852e-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 1 1 1 1 2 3 4 6 7 7 8 8 9 9 10 10 11 11 12 13 13 13 14 14 14 2 3 4 5 7 13 14 15 8 9 10 16 11 17 12 18 12 19 15 20 21 22 23 24 25 1.7443 1.7288 1.7034 1.5822 1.4168 1.4886 1.4881 1.1964 1.4154 1.4126 1.4079 1.0947 1.406 1.0933 1.4223 1.0942 1.4236 1.0942 1.4388 1.0996 1.1038 1.1035 1.104 1.1021 1.0995 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 3 3 4 1 1 1 2 2 8 7 7 10 7 7 11 8 8 12 9 9 12 10 10 11 3 3 3 20 20 21 4 4 4 23 23 24 1 1 1 1 1 1 2 3 4 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 14 14 14 3 4 5 4 5 5 7 13 14 8 9 9 10 16 16 11 17 17 12 18 18 12 19 19 11 15 15 20 21 22 21 22 22 23 24 25 24 25 25 98.7267 98.887 119.3101 107.3365 116.0684 114.1156 123.6873 118.1476 120.6243 122.6121 115.8151 121.5056 118.8053 120.5243 120.6694 119.3414 119.2617 121.3969 120.6042 119.8084 119.5854 120.1849 120.1444 119.6692 119.554 120.3124 120.1334 104.3686 110.334 110.7146 110.4327 110.7124 110.1529 110.6614 109.9403 104.0357 110.5847 110.6155 110.8309 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A40 6 15 12 18 -1 180.0663 -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 3 4 5 2 4 5 2 3 5 1 1 1 1 1 1 1 1 2 2 9 9 2 2 8 8 7 7 16 16 7 7 17 17 8 8 18 18 9 9 19 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 2 2 2 3 3 3 4 4 4 7 7 13 13 13 14 14 14 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 7 7 7 13 13 13 14 14 14 8 9 20 21 22 23 24 25 10 16 10 16 11 17 11 17 12 18 12 18 12 19 12 19 11 15 11 15 10 15 10 -80.575 170.2086 46.0116 154.1328 -103.6481 25.3439 49.6523 -52.4515 177.4489 -36.2525 146.6911 -164.3838 76.9788 -45.2267 54.5476 -67.9003 173.3734 -177.5071 2.1243 -0.6154 179.016 177.1809 -2.923 0.0891 179.9852 0.5746 -179.9453 -179.0563 0.4238 0.48 -179.964 -179.4139 0.1421 -0.0205 179.8547 -179.5017 0.3734 -0.5154 179.6092 179.9265 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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1.17454 0.81361 0.78505 0.29835 0.95777 0.80735 0.80244 0.15722 0.26075 0.20666 0.51515 0.18608 0.51366 0.22053 0.51565 0.21941 0.51571 0.21719 0.51416 0.23673 0.51801 0.24752 0.51476 0.22901 0.51836 0.25074 0.51546 0.23393 0.51412 0.23570 5.3431 -1.2937 -4.0606 6.8345 -112.2714 -81.7828 -102.2664 5.8970 -15.9741 -0.9233 -13.4978 16.9907 -3.4929 5.8970 -15.9741 -0.9233 177.8372 -5.7183 -16.9409 -13.9471 -34.6281 -44.4598 -33.9405 -6.1175 -12.4239 -9.5247 -5831.4010 -691.0175 -371.3285 158.6498 -228.7479 10.7348 -3.9796 -29.4900 -26.7608 -810.6303 -879.9268 -188.9041 5.6272 -31.7628 -14.1721 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 217.0743609999999 AuxInfo=1/0/N:13,14,10,11,8,9,15,12,7,6,5,3,4,2,1/E:(1,2)(3,4)(5,6)(12,13)/CRV:3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.1,11.1,15.4/rA:25P4OOOO1N1C3C3C3C3C3C3CCC2HHHHHHHHHH/rB:s1;s1;s1;s1;;s2;s7;s7;s8;s9;s10s11;s3;s4;s6s12;s8;s9;s10;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.744343 0.000000 1.728753 2.635596 0.000000 1.703369 2.619586 2.764958 0.000000 1.582186 2.871961 2.809955 2.758090 0.000000 8.034823 6.862946 8.216541 9.419977 8.105205 0.000000 2.791306 1.416754 3.383419 3.991800 3.457602 5.449215 0.000000 3.262119 2.484368 3.977826 4.696454 3.253182 4.918809 1.415414 0.000000 3.975574 2.397016 4.218214 4.973484 4.837586 4.912635 1.412612 2.467509 0.000000 4.641898 3.748612 5.150153 6.091280 4.553079 3.571253 2.430184 1.407865 2.832159 0.000000 5.169310 3.693483 5.343466 6.307208 5.790675 3.568480 2.432882 2.841319 1.406035 2.459026 0.000000 5.449131 4.228220 5.744581 6.790642 5.682189 2.635203 2.814018 2.458405 2.452818 1.422270 1.423585 0.000000 2.762704 4.004326 1.488605 3.742857 3.185042 8.944272 4.583362 4.846639 5.477008 5.911947 6.444096 6.639128 0.000000 2.774602 3.034818 3.263012 1.488108 4.132665 9.825877 4.428096 5.460024 5.039219 6.775480 6.442849 7.206103 4.411850 0.000000 6.856224 5.666739 7.079911 8.225757 6.985934 1.196375 4.252844 3.772396 3.766843 2.481689 2.480599 1.438829 7.872327 8.635427 0.000000 2.951661 2.746680 3.902311 4.408841 2.455057 5.744456 2.185316 1.094672 3.457270 2.180050 3.935870 3.453667 4.570634 5.430485 4.659177 0.000000 4.198432 2.584659 4.297412 4.893196 5.332792 5.747808 2.168067 3.447630 1.093280 3.925101 2.184910 3.453281 5.663350 4.634955 4.662012 4.345610 0.000000 5.303652 4.647000 5.853831 6.801152 4.905976 3.549398 3.425170 2.170483 3.926357 1.094224 3.449090 2.181034 6.423012 7.628889 2.704371 2.510201 5.019322 0.000000 6.104729 4.567710 6.149541 7.140207 6.834181 3.545438 3.428139 3.935450 2.172380 3.449399 1.094153 2.183068 7.268676 7.099889 2.703494 5.030003 2.525091 4.351337 0.000000 3.636813 4.581374 2.058484 4.622895 4.177488 8.935311 4.990577 5.312661 5.661555 6.214617 6.522914 6.774139 1.099560 5.055634 7.918988 5.204195 5.790821 6.748862 7.240692 0.000000 3.147618 4.604812 2.139213 3.662807 3.529968 9.999837 5.403269 5.718713 6.336687 6.871511 7.397979 7.639653 1.103789 4.311970 8.909411 5.343302 6.430310 7.372518 8.221173 1.809639 0.000000 2.903908 4.197917 2.143735 4.145847 2.766383 8.602144 4.572871 4.504551 5.611871 5.499186 6.441547 6.397464 1.103460 5.078786 7.567288 4.060760 5.997072 5.843499 7.348771 1.812431 1.809760 0.000000 2.999344 3.334390 2.850991 2.143030 4.463464 9.901096 4.625560 5.709191 5.111954 6.971139 6.495045 7.318997 3.922963 1.103982 8.725104 5.754339 4.633721 7.851634 7.090685 4.383148 3.813708 4.769115 0.000000 3.088880 2.699815 3.715311 2.132509 4.485338 9.249279 3.994384 5.159460 4.405921 6.388661 5.798739 6.669209 5.053256 1.102057 8.073601 5.300259 3.901266 7.309754 6.380408 5.629277 5.144089 5.659980 1.813515 0.000000 3.642772 4.044975 4.195225 2.053524 4.808879 10.855728 5.450482 6.428883 6.075136 7.766758 7.477166 8.234566 5.173183 1.099487 9.664826 6.314048 5.641350 8.587623 8.119613 5.857307 4.872137 5.840325 1.811740 1.812509 0.000000 1.2028316 0.2456119 0.2321056 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. 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 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= 5826 LenP2D= 18888. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 7.55D-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= 172 172 172 173 173 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1044.38347332061 -1044.18726339016 0.196209930451 -1044.60458362639 -0.417320236232 -1044.75391897792 -0.149335351531 -1044.81013174097 -0.056212763051 -1044.81292613297 -0.002794392001 -1044.81345469358 -0.000528560606 -1044.81367630580 -0.000221612223 -1044.81369657658 -0.000020270778 -1044.81369984957 -0.000003272989 -1044.81368046095 0.000019388622 -1044.81367994322 0.000000517724 -1044.81368076626 -0.000000823039 -1044.81368082015 -0.000000053883 -1044.81368084676 -0.000000026615 -1044.81368084768 -0.000000000923 -1044.81368084780 -0.000000000113 -1044.81368084782 -0.000000000025 -1044.81368084778 0.000000000040 -1044.81368085 19 1.042065609052e+03 -4.683502167155e+03 1.482705925415e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 939524096 MDV= 812501963 LenX= 812501963 LenY= 812469838 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. 2.10212909e+00 -5.08998343e-01 -1.59755613e+00 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 15 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.015022407 0.000850367 0.012464359 -0.012359839 -0.050229323 -0.018215966 -0.027382035 0.003861996 -0.047567759 0.030948535 -0.012516045 0.022015166 -0.002729935 0.040758129 0.067999781 -0.072086250 0.016665557 -0.004742635 -0.013512559 0.006816398 -0.000261032 -0.009946811 0.018204325 0.000977499 0.000615455 -0.015810420 -0.001945021 0.008176246 0.012421372 0.002336620 0.001795824 -0.015608669 -0.001875324 -0.019041758 0.004590919 -0.001056641 0.017937018 0.023894427 -0.005720148 0.008906161 -0.020726408 -0.021460948 0.061857042 -0.014568424 0.003976849 0.006188659 0.002553948 0.001718324 0.003614743 -0.004099389 -0.000039378 -0.002751471 0.003537333 0.000338076 -0.003862016 -0.002122888 -0.000678394 -0.003193133 0.000429726 -0.004593482 0.009621886 -0.001479653 0.000406837 0.002696554 0.006596069 0.005513512 -0.000415262 0.002986837 -0.009603117 -0.004718551 -0.006346182 -0.003571305 0.004619087 -0.000660002 0.003584126 0.072086250 0.019345015 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1044.85432317837 -1044.85442078051 -0.000097602145 -1044.85441942261 0.000001357907 -1044.85450459242 -0.000085169812 -1044.85450389849 0.000000693934 -1044.85450500109 -0.000001102601 -1044.85450502761 -0.000000026523 -1044.85450510372 -0.000000076112 -1044.85450510426 -0.000000000538 -1044.85450510471 -0.000000000450 -1044.85450510478 -0.000000000067 -1044.85450510477 0.000000000010 -1044.85450510 12 1.040413272856e+03 -4.598929971556e+03 1.441900348175e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 939524096 MDV= 812501963 LenX= 812501963 LenY= 812469838 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. (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 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 -76.545522 -18.831548 -18.820314 -18.819744 -18.776884 -14.020331 -10.003480 -9.970660 -9.970268 -9.962664 -9.953264 -9.943954 -9.943219 -9.937340 -9.934909 -6.514215 -4.730891 -4.730306 -4.729947 -1.016942 -0.971635 -0.956927 -0.910038 -0.842718 -0.809683 -0.724210 -0.712223 -0.679166 -0.655123 -0.615549 -0.588718 -0.555957 -0.519743 -0.501542 -0.487034 -0.458841 -0.434915 -0.426863 -0.422391 -0.422107 -0.414917 -0.408638 -0.402194 -0.390636 -0.381370 -0.357345 -0.353204 -0.340164 -0.324690 -0.317130 -0.305519 -0.300627 -0.300187 -0.286356 -0.276769 -0.269004 -0.266448 -0.259378 -0.234097 -0.094455 -0.081340 -0.068591 -0.018973 -0.015684 -0.001724 0.021842 0.027445 0.058539 0.068968 0.081172 0.093396 0.096297 0.097651 0.113464 0.130169 0.132897 0.140148 0.155065 0.157109 0.157638 0.167044 0.170054 0.184134 0.194713 0.209476 0.225042 0.232922 0.238561 0.248777 0.257999 0.265157 0.280550 0.281688 0.288524 0.303865 0.309431 0.311618 0.332342 0.334814 0.356258 0.362651 0.365317 0.373204 0.385467 0.394428 0.401027 0.413810 0.419756 0.428291 0.454226 0.457002 0.476280 0.486046 0.495878 0.529773 0.572050 0.583621 0.592936 0.613545 0.617839 0.618223 0.625560 0.672737 0.682673 0.688114 0.707077 0.731699 0.739478 0.767220 0.796864 0.811723 0.822875 0.848075 0.854277 0.874184 0.897208 0.903437 0.932759 0.949204 0.954317 0.998322 1.009176 1.025330 1.033886 1.051341 1.060124 1.064362 1.078890 1.116088 1.128282 1.151197 1.232097 1.322255 1.335225 1.425708 1.468568 1.556815 1.600064 1.750416 4.600588 4.646270 4.712101 6.180431 22.234149 22.465771 22.474628 22.485186 22.541461 22.565321 22.638984 22.678464 22.743607 31.478391 41.409937 41.457338 41.469613 41.539798 166.533864 106.133503 29.116229 29.117487 29.117903 29.118515 22.048158 15.957785 15.959424 15.959001 15.955485 15.947926 15.955058 15.954932 15.954395 15.954145 15.609986 14.675549 14.677550 14.675113 2.489194 2.659376 2.688571 2.854133 2.153846 1.642408 1.813448 1.623750 1.837762 1.679075 1.844687 1.488324 2.027522 1.243983 1.945570 1.819919 1.510314 1.557718 1.339006 1.238840 1.280051 1.312286 1.211780 1.799850 1.593224 1.652475 1.631596 1.489546 1.783161 2.155529 2.031378 1.978049 1.633417 1.542215 2.138638 2.220027 2.275307 2.314696 1.186043 1.631779 2.664719 2.360870 1.480352 1.912988 2.660889 2.658262 1.925795 2.296912 2.174064 1.777188 1.857783 1.683458 1.354696 1.275933 1.407813 1.323412 1.939618 1.282984 1.237467 1.209689 1.598751 1.314604 1.377625 1.160092 1.487984 1.350631 1.372622 1.583307 1.311139 1.283353 1.981733 1.288685 1.965625 1.287698 1.380019 1.391797 2.253890 1.450922 1.916378 1.850432 1.577673 1.653907 1.907353 1.459338 1.861696 1.934482 2.333007 2.025384 1.761896 2.006177 1.678273 2.043829 1.795879 2.160269 2.418877 2.339469 2.584346 2.991627 2.323830 2.482239 2.345849 2.546972 2.407865 2.408491 2.507169 1.848295 2.590145 2.473111 2.268392 2.697471 2.880423 2.596468 3.073853 3.337549 3.145627 2.956134 2.977894 2.883720 2.856034 3.067991 2.905087 2.895342 2.973798 2.908061 2.793074 3.027929 3.058375 2.651379 2.784916 2.970158 2.687347 2.620760 2.796949 3.089564 3.538364 2.978682 4.855653 4.986375 5.177254 5.443701 11.473283 11.455484 11.514054 25.438896 57.410898 57.390880 57.409212 57.393198 57.407168 57.403393 57.394378 57.397206 57.381004 80.059726 105.851547 105.847702 105.847071 105.841926 431.412538 1.040413272856D+03 PT2816.900S 2017-05-11T19:38:24.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 P O O O O N C C C C C C C C C H H H H H H H H H H 1.399347 -0.548160 -0.502631 -0.483780 -0.566455 0.001723 0.443602 -0.333515 -0.365758 -0.395039 -0.358332 0.424356 -0.505842 -0.513900 -0.263743 0.298765 0.265814 0.264942 0.267100 0.249116 0.234470 0.256229 0.230903 0.250611 0.250179 0.00000 -14.02033 -10.00348 -9.97066 -9.97027 -9.96266 -9.95326 -9.94395 -9.94322 -9.93734 -9.93491 -6.51422 -4.73089 -4.73031 -4.72995 -1.01694 -0.97163 -0.95693 -0.91004 -0.84272 -0.80968 -0.72421 -0.71222 -0.67917 -0.65512 -0.61555 -0.58872 -0.55596 -0.51974 -0.50154 -0.48703 -0.45884 -0.43491 -0.42686 -0.42239 -0.42211 -0.41492 -0.40864 -0.40219 -0.39064 -0.38137 -0.35735 -0.35320 -0.34016 -0.32469 -0.31713 -0.30552 -0.30063 -0.30019 -0.28636 -0.27677 -0.26900 -0.26645 -0.25938 -0.23410 -0.09445 -0.08134 -0.06859 -0.01897 -0.01568 -0.00172 0.02184 0.02745 0.05854 0.06897 0.08117 0.09340 0.09630 0.09765 0.11346 0.13017 0.13290 0.14015 0.15506 0.15711 0.15764 0.16704 0.17005 0.18413 0.19471 0.20948 0.22504 0.23292 0.23856 0.24878 0.25800 0.26516 0.28055 0.28169 0.28852 0.30387 0.30943 0.31162 0.33234 0.33481 0.35626 0.36265 0.36532 0.37320 0.38547 0.39443 0.40103 0.41381 0.41976 0.42829 0.45423 0.45700 0.47628 0.48605 0.49588 0.52977 0.57205 0.58362 0.59294 0.61355 0.61784 0.61822 0.62556 0.67274 0.68267 0.68811 0.70708 0.73170 0.73948 0.76722 0.79686 0.81172 0.82287 0.84807 0.85428 0.87418 0.89721 0.90344 0.93276 0.94920 0.95432 0.99832 1.00918 1.02533 1.03389 1.05134 1.06012 1.06436 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0.93387 0.95369 0.97781 1.14739 1.30018 0.26873 0.45845 0.52158 1.13246 0.85934 0.94263 0.94808 1.27009 1.06871 1.05152 0.50276 0.32341 0.40272 1.13245 0.85934 0.94253 0.95082 1.14653 1.06564 1.18565 0.43777 0.32080 0.44926 1.13274 0.85900 0.96927 1.01479 1.18296 1.05810 1.06638 0.48728 0.41219 0.41074 1.16045 0.82962 0.95346 0.76617 1.05444 0.82610 0.82028 0.16185 0.22184 0.22628 1.17450 0.81404 0.77829 0.30795 0.73934 0.89675 0.87706 -0.04493 0.03526 0.03231 1.17434 0.81410 0.75174 0.54392 0.92765 0.86172 0.84362 0.07124 0.15494 0.18824 1.17436 0.81410 0.75301 0.54138 0.91370 0.87573 0.83624 0.06076 0.19917 0.18599 1.17441 0.81401 0.75556 0.57416 0.91181 0.86341 0.82452 0.07342 0.18538 0.17542 1.17441 0.81404 0.75652 0.55945 0.92314 0.84985 0.82820 0.11147 0.13933 0.18638 1.17429 0.81411 0.75408 0.39502 0.86682 0.88894 0.87590 -0.09041 -0.07724 0.00068 1.17439 0.81440 0.75172 0.67945 0.93745 0.70936 0.97326 0.17231 0.07159 0.20000 1.17439 0.81434 0.75263 0.68030 0.97904 0.77445 0.86626 0.19930 0.09802 0.13836 1.17459 0.81369 0.78754 0.32810 0.94792 0.79402 0.78850 0.13787 0.24215 0.23712 0.50480 0.19473 0.50996 0.22802 0.51225 0.22652 0.51263 0.22578 0.51078 0.24126 0.51226 0.25055 0.50863 0.23581 0.51063 0.24843 0.51049 0.23564 0.51055 0.24291 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 P O O O O N C C C C C C C C C H H H H H H H H H H 1.398653 -0.553441 -0.501733 -0.490789 -0.593445 -0.020488 0.389425 -0.331505 -0.354437 -0.352104 -0.342805 0.397801 -0.483935 -0.477075 -0.251507 0.300475 0.262021 0.261237 0.261588 0.247961 0.237189 0.255562 0.240934 0.253873 0.246544 0.00000 2.04195422e+00 -5.74755434e-01 -1.30728128e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.1901 -1.4609 -3.3228 6.3334 -115.8088 -84.2504 -96.4034 1.3561 -12.7421 -0.2040 -16.9879 14.5705 2.4175 1.3561 -12.7421 -0.2040 166.5791 -20.0301 -4.4736 -3.0536 -47.9757 -40.1243 -44.0882 -4.7653 -18.2642 -24.6064 -6107.8469 -750.1980 -474.1461 119.0668 -152.9778 10.0516 -23.4160 -0.5608 -26.7595 -834.0417 -920.8260 -193.8749 -14.9379 -41.6018 15.3986 0 -1044.8545051 7.325E-9 4.301E-5 -12.6301151,10.8327895,1.7973256,1.0082296,-9.473437,-0.1516334 C01[X(C9H10N1O4P1)] 2.0419542 -0.5747554 -1.3072813 @ -0.000160179 -0.000108552 -0.000047543 0.000011802 0.000105695 -0.000012483 0.000071107 0.000091246 -0.000059811 0.000125595 -0.000024240 -0.000001041 -0.000011206 0.000070339 0.000068823 0.000025806 -0.000011540 0.000002886 0.000059328 -0.000055547 -0.000004545 -0.000045621 0.000021679 -0.000009485 0.000027850 0.000006937 0.000024075 0.000034458 0.000019117 0.000008208 -0.000023774 0.000034298 0.000010290 -0.000005726 -0.000060096 -0.000015212 -0.000065632 -0.000124731 0.000029680 -0.000043812 0.000004291 0.000018355 -0.000025180 0.000014509 0.000008452 0.000006472 -0.000004812 0.000010227 -0.000007520 -0.000006870 0.000001000 -0.000002244 0.000000487 -0.000003695 0.000007188 -0.000008915 0.000003672 -0.000003774 0.000019471 -0.000007116 0.000003451 0.000006691 -0.000015749 0.000003661 0.000017395 -0.000007203 0.000009026 -0.000002572 -0.000001510 0.000004823 -0.000002094 -0.000000174 0.000004100 -0.000002184 -0.000000102 217.0743609999999 AuxInfo=1/0/N:13,14,10,11,8,9,15,12,7,6,5,3,4,2,1/E:(1,2)(3,4)(5,6)(12,13)/CRV:3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.1,11.1,15.4/rA:25P4OOOO1N1C3C3C3C3C3C3CCC2HHHHHHHHHH/rB:s1;s1;s1;s1;;s2;s7;s7;s8;s9;s10s11;s3;s4;s6s12;s8;s9;s10;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000043545 EM64L-G09RevD.01 11-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C9H10NO4P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 217.0743609999999 0 1 AuxInfo=1/0/N:13,14,10,11,8,9,15,12,7,6,5,3,4,2,1/E:(1,2)(3,4)(5,6)(12,13)/CRV:3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.1,11.1,15.4/rA:25P4OOOO1N1C3C3C3C3C3C3CCC2HHHHHHHHHH/rB:s1;s1;s1;s1;;s2;s7;s7;s8;s9;s10s11;s3;s4;s6s12;s8;s9;s10;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30837.inp" -scrdir="/scratch/" chk=000043545-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000043545 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 31 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1 0 0 0 0 2 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| 0.000204 0.000051 0.085387 0.021608 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.750217e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1071.7618344276 178 412 178 59 59 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 0 217.0743609999999 AuxInfo=1/0/N:13,14,10,11,8,9,15,12,7,6,5,3,4,2,1/E:(1,2)(3,4)(5,6)(12,13)/CRV:3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.1,11.1,15.4/rA:25P4OOOO1N1C3C3C3C3C3C3CCC2HHHHHHHHHH/rB:s1;s1;s1;s1;;s2;s7;s7;s8;s9;s10s11;s3;s4;s6s12;s8;s9;s10;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.744342 0.000000 1.728753 2.635596 0.000000 1.703369 2.619586 2.764959 0.000000 1.582186 2.871961 2.809954 2.758090 0.000000 8.034823 6.862946 8.216541 9.419977 8.105206 0.000000 2.791305 1.416753 3.383418 3.991801 3.457602 5.449215 0.000000 3.262118 2.484368 3.977826 4.696455 3.253183 4.918809 1.415414 0.000000 3.975574 2.397017 4.218214 4.973484 4.837586 4.912635 1.412613 2.467509 0.000000 4.641898 3.748612 5.150153 6.091280 4.553080 3.571253 2.430184 1.407865 2.832159 0.000000 5.169310 3.693483 5.343466 6.307208 5.790675 3.568480 2.432882 2.841319 1.406035 2.459026 0.000000 5.449130 4.228220 5.744581 6.790642 5.682189 2.635203 2.814018 2.458405 2.452817 1.422269 1.423585 0.000000 2.762704 4.004325 1.488605 3.742858 3.185042 8.944273 4.583361 4.846638 5.477008 5.911947 6.444097 6.639128 0.000000 2.774603 3.034818 3.263012 1.488108 4.132666 9.825878 4.428096 5.460024 5.039220 6.775481 6.442849 7.206103 4.411850 0.000000 6.856223 5.666739 7.079910 8.225756 6.985934 1.196376 4.252844 3.772396 3.766843 2.481688 2.480599 1.438829 7.872326 8.635427 0.000000 2.951660 2.746680 3.902310 4.408841 2.455057 5.744456 2.185316 1.094673 3.457271 2.180051 3.935870 3.453668 4.570634 5.430485 4.659177 0.000000 4.198432 2.584659 4.297412 4.893196 5.332793 5.747809 2.168067 3.447630 1.093280 3.925101 2.184910 3.453281 5.663349 4.634956 4.662012 4.345611 0.000000 5.303651 4.646999 5.853831 6.801151 4.905976 3.549399 3.425170 2.170482 3.926357 1.094224 3.449089 2.181034 6.423011 7.628889 2.704371 2.510201 5.019322 0.000000 6.104729 4.567710 6.149541 7.140208 6.834182 3.545438 3.428140 3.935451 2.172380 3.449399 1.094153 2.183068 7.268676 7.099890 2.703494 5.030004 2.525091 4.351337 0.000000 3.636813 4.581374 2.058484 4.622895 4.177487 8.935311 4.990576 5.312660 5.661555 6.214616 6.522914 6.774139 1.099560 5.055634 7.918988 5.204195 5.790821 6.748862 7.240692 0.000000 3.147618 4.604812 2.139213 3.662807 3.529968 9.999838 5.403269 5.718713 6.336687 6.871511 7.397980 7.639653 1.103789 4.311970 8.909411 5.343302 6.430311 7.372518 8.221173 1.809639 0.000000 2.903909 4.197917 2.143736 4.145847 2.766383 8.602144 4.572871 4.504551 5.611872 5.499186 6.441548 6.397464 1.103460 5.078786 7.567288 4.060761 5.997072 5.843499 7.348772 1.812431 1.809760 0.000000 2.999344 3.334390 2.850991 2.143030 4.463463 9.901096 4.625560 5.709191 5.111954 6.971139 6.495046 7.318997 3.922963 1.103981 8.725104 5.754339 4.633721 7.851633 7.090685 4.383148 3.813708 4.769115 0.000000 3.088881 2.699816 3.715312 2.132509 4.485338 9.249280 3.994384 5.159461 4.405922 6.388662 5.798740 6.669209 5.053256 1.102057 8.073601 5.300259 3.901266 7.309754 6.380409 5.629277 5.144090 5.659981 1.813515 0.000000 3.642773 4.044975 4.195225 2.053524 4.808879 10.855728 5.450482 6.428883 6.075137 7.766758 7.477166 8.234566 5.173183 1.099487 9.664825 6.314048 5.641350 8.587622 8.119614 5.857307 4.872137 5.840326 1.811740 1.812509 0.000000 C9H10NO4P 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 0 217.0743609999999 AuxInfo=1/0/N:13,14,10,11,8,9,15,12,7,6,5,3,4,2,1/E:(1,2)(3,4)(5,6)(12,13)/CRV:3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.1,11.1,15.4/rA:25P4OOOO1N1C3C3C3C3C3C3CCC2HHHHHHHHHH/rB:s1;s1;s1;s1;;s2;s7;s7;s8;s9;s10s11;s3;s4;s6s12;s8;s9;s10;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.2028316 0.2456119 0.2321056 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= 5826 LenP2D= 18888. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 7.55D-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= 172 172 172 173 173 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -1044.42701966382 -1044.05944204996 0.367577613858 -1044.49249430386 -0.433052253899 -1044.76880247742 -0.276308173558 -1044.83728184301 -0.068479365591 -1044.84834411943 -0.011062276414 -1044.85374807744 -0.005403958013 -1044.85430382952 -0.000555752081 -1044.85441642079 -0.000112591268 -1044.85442913409 -0.000012713297 -1044.85450788760 -0.000078753516 -1044.85449830356 0.000009584041 -1044.85450866025 -0.000010356691 -1044.85450900532 -0.000000345064 -1044.85450906623 -0.000000060909 -1044.85450907071 -0.000000004483 -1044.85450907109 -0.000000000377 -1044.85450907115 -0.000000000062 -1044.85450907118 -0.000000000028 -1044.85450907116 0.000000000021 -1044.85450907 20 1.040413227129e+03 -4.598929839662e+03 1.441900269033e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890006. IVT= 116080 IEndB= 116080 NGot= 939524096 MDV= 812501671 LenX= 812501671 LenY= 812469546 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= 939523664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129781517. 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= 9.00D-15 1.28D-09 XBig12= 4.38D+02 1.26D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 9.00D-15 1.28D-09 XBig12= 2.46D+02 4.76D+00. 75 vectors produced by pass 2 Test12= 9.00D-15 1.28D-09 XBig12= 1.54D+00 1.66D-01. 75 vectors produced by pass 3 Test12= 9.00D-15 1.28D-09 XBig12= 8.33D-04 3.70D-03. 60 vectors produced by pass 4 Test12= 9.00D-15 1.28D-09 XBig12= 1.65D-07 6.47D-05. 12 vectors produced by pass 5 Test12= 9.00D-15 1.28D-09 XBig12= 2.31D-11 5.65D-07. 2 vectors produced by pass 6 Test12= 9.00D-15 1.28D-09 XBig12= 2.61D-15 4.98D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 374 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 215.041 11.462 117.813 -5.827 15.650 96.075 379.362 35.256 227.924 -24.008 61.331 185.600 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1126S 2017-05-11T19:43:23.000+02:00 -76.54552 -18.83155 -18.82032 -18.81975 -18.77688 -14.02033 -10.00348 -9.97066 -9.97027 -9.96266 -9.95326 -9.94396 -9.94322 -9.93734 -9.93491 -6.51422 -4.73089 -4.73031 -4.72995 -1.01694 -0.97164 -0.95693 -0.91004 -0.84272 -0.80969 -0.72421 -0.71222 -0.67917 -0.65512 -0.61555 -0.58872 -0.55596 -0.51975 -0.50154 -0.48704 -0.45884 -0.43491 -0.42686 -0.42239 -0.42211 -0.41492 -0.40863 -0.40219 -0.39064 -0.38137 -0.35735 -0.35320 -0.34016 -0.32469 -0.31713 -0.30552 -0.30063 -0.30019 -0.28636 -0.27677 -0.26900 -0.26645 -0.25938 -0.23409 -0.09446 -0.08134 -0.06859 -0.01897 -0.01569 -0.00173 0.02184 0.02744 0.05853 0.06896 0.08118 0.09340 0.09630 0.09765 0.11346 0.13017 0.13290 0.14015 0.15506 0.15710 0.15764 0.16704 0.17006 0.18413 0.19470 0.20946 0.22504 0.23292 0.23856 0.24876 0.25800 0.26515 0.28055 0.28169 0.28852 0.30389 0.30943 0.31163 0.33231 0.33481 0.35625 0.36267 0.36532 0.37319 0.38544 0.39440 0.40102 0.41380 0.41975 0.42829 0.45422 0.45699 0.47627 0.48606 0.49590 0.52976 0.57202 0.58362 0.59293 0.61354 0.61783 0.61822 0.62554 0.67274 0.68266 0.68809 0.70706 0.73169 0.73947 0.76721 0.79686 0.81172 0.82288 0.84807 0.85428 0.87418 0.89720 0.90343 0.93275 0.94921 0.95432 0.99831 1.00917 1.02531 1.03387 1.05134 1.06013 1.06436 1.07888 1.11608 1.12827 1.15119 1.23209 1.32226 1.33523 1.42570 1.46857 1.55682 1.60007 1.75042 4.60060 4.64627 4.71209 6.18043 22.23415 22.46578 22.47463 22.48518 22.54146 22.56532 22.63898 22.67846 22.74361 31.47839 41.40994 41.45734 41.46961 41.53980 166.53386 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 P O O O O N C C C C C C C C C H H H H H H H H H H 1.398563 -0.553472 -0.501710 -0.490791 -0.593410 -0.020491 0.389538 -0.331575 -0.354373 -0.352098 -0.342785 0.397753 -0.483891 -0.477052 -0.251503 0.300471 0.261990 0.261230 0.261584 0.247959 0.237177 0.255550 0.240927 0.253869 0.246541 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 P O O O O N C C C C C C C C C 1.398563 -0.553472 -0.501710 -0.490791 -0.593410 -0.020491 0.389538 -0.031105 -0.092383 -0.090868 -0.081201 0.397753 0.256796 0.264285 -0.251503 0.00000 2.06827143e+00 6.25591378e-01 1.24111104e+00 2.15041326e+02 1.14619451e+01 1.17813483e+02 -5.82700094e+00 1.56498427e+01 9.60750731e+01 -3.0126 -0.0025 -0.0022 -0.0015 3.7785 7.6810 21.1353 29.9247 47.8970 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 21.1053 29.8727 47.8387 62.8429 65.8400 82.6187 101.1630 132.2640 144.3542 165.4372 176.2111 218.0157 248.4256 259.5585 322.0794 334.6655 369.7403 408.7915 432.8479 454.3484 480.6205 544.3874 555.4251 576.2068 624.3350 647.0353 700.3623 729.6269 746.7985 837.4268 840.8414 858.1060 954.1710 963.0816 968.2209 979.8523 1007.3943 1063.4387 1112.4946 1113.1188 1114.5005 1129.0290 1131.8971 1174.6301 1194.9486 1210.9260 1304.6348 1357.6314 1418.0871 1424.4710 1426.2062 1456.9646 1458.6864 1470.6676 1472.6945 1488.3357 1570.6642 1610.6300 2178.2751 2994.8848 2999.8929 3101.2428 3110.3714 3138.3403 3142.2201 3153.3846 3159.2815 3171.3376 3182.6792 4.5087 4.2987 1.2609 2.8124 2.8396 4.7236 4.7343 1.2577 4.7595 6.1510 5.1776 8.0208 6.5981 6.2346 7.6349 9.5793 7.4473 2.9586 7.5233 6.6755 7.4234 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