Gaussian 09 GINC-KIMIK2024 CBGUSER 000239504 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 230.0081219999999 0 1 AuxInfo=1/0/N:9,10,11,12,13,14,3,4,5,6,7,8,1,2/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14)/rA:26PPOOOOOOCCCCCCHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;s3;s4s9;s5;s6s11;s7;s8s13;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19626.inp" -scrdir="/scratch/" chk=000239504.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000239504 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 31 31 16 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R27 1 1 1 2 2 2 3 4 5 6 7 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 3 4 7 5 6 8 9 10 11 12 13 14 10 15 16 17 18 12 19 20 21 22 14 23 24 25 26 1.687 1.6961 1.7106 1.687 1.6961 1.7106 1.4513 1.4485 1.4513 1.4485 1.4374 1.4374 1.5383 1.1068 1.1062 1.1063 1.1064 1.5383 1.1068 1.1062 1.1063 1.1064 1.5404 1.1131 1.1027 1.1131 1.1027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 3 3 4 5 5 6 1 1 2 2 1 2 3 3 3 10 10 15 4 4 4 9 9 17 5 5 5 12 12 19 6 6 6 11 11 21 7 7 7 14 14 23 8 8 8 13 13 25 1 1 1 2 2 2 3 4 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 4 7 7 6 8 8 9 10 11 12 13 14 10 15 16 15 16 16 9 17 18 17 18 18 12 19 20 19 20 20 11 21 22 21 22 22 14 23 24 23 24 24 13 25 26 25 26 26 95.4521 97.4297 99.2852 95.4524 97.4288 99.2869 109.893 110.045 109.8937 110.0446 115.3127 115.3107 109.4315 106.8782 103.7373 113.0867 113.4859 109.6033 109.4257 104.0541 106.8427 113.3876 112.9756 109.5764 109.4323 106.8775 103.7375 113.0868 113.4857 109.6033 109.4255 104.0541 106.8432 113.3876 112.9756 109.5761 109.01 102.4406 112.7164 110.1071 113.7118 108.2533 109.004 102.4421 112.7184 110.1089 113.7122 108.2538 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 7 3 7 3 4 6 8 5 8 5 6 1 1 1 1 1 1 2 2 2 2 2 2 1 1 1 2 2 2 3 3 3 15 15 15 16 16 16 5 5 5 19 19 19 20 20 20 7 7 7 23 23 23 24 24 24 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 3 3 4 4 7 7 5 5 6 6 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 9 9 10 10 13 13 11 11 12 12 14 14 10 15 16 9 17 18 12 19 20 11 21 22 14 23 24 13 25 26 4 17 18 4 17 18 4 17 18 6 21 22 6 21 22 6 21 22 8 25 26 8 25 26 8 25 26 -22.7047 77.4264 21.5886 -76.8776 154.0456 -109.154 -22.7 77.4327 21.5895 -76.8761 154.0716 -109.1276 17.1182 -105.6717 138.5363 -14.0821 -135.5607 108.5479 17.1098 -105.6801 138.5281 -14.0878 -135.5664 108.5424 86.2618 -157.1001 -40.9912 86.2878 -157.0738 -40.9624 -1.8747 113.7875 -120.7709 117.1412 -127.1966 -1.755 -117.2056 -1.5434 123.8981 -1.8657 113.7964 -120.7624 117.1499 -127.188 -1.7469 -117.1972 -1.5351 123.906 149.8143 38.1751 -83.5017 38.1747 -73.4645 164.8586 -83.4999 164.8609 43.184 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 142 156 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 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 33224 LenC2= 5763 LenP2D= 18145. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 5.06D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 142 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00178 0.00286 0.00368 0.00670 0.00918 0.01197 0.01690 0.01857 0.01950 0.04417 0.04639 0.04928 0.04988 0.05048 0.05414 0.05468 0.05479 0.05718 0.05859 0.05895 0.05983 0.10278 0.10293 0.11246 0.11273 0.11339 0.11344 0.11358 0.11479 0.11645 0.11802 0.13731 0.13731 0.14248 0.14881 0.15476 0.16289 0.19998 0.20279 0.21942 0.21947 0.22021 0.23510 0.24622 0.25000 0.27107 0.27837 0.28026 0.29131 0.32269 0.32405 0.32926 0.32940 0.32971 0.32986 0.32992 0.33010 0.33018 0.33035 0.33387 0.33680 0.34607 0.34645 0.34763 0.34973 0.35405 0.37211 0.37258 0.38126 0.39909 0.39947 0.41938 RFO step: Lambda=-2.35383898D-07. 1 2 3 0.00260778 0.00000293 0.00000000 0.00000105 0.00000028 0.00000028 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 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 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 3.32717 3.38381 3.36858 3.32719 3.38384 3.36858 2.82470 2.81905 2.82471 2.81907 2.79058 2.79055 2.92281 2.08667 2.07958 2.08792 2.08305 2.92278 2.08667 2.07958 2.08793 2.08305 2.91148 2.08301 2.09759 2.08301 2.09759 1.60540 1.68019 1.74106 1.60540 1.68019 1.74107 1.89926 1.94515 1.89925 1.94513 2.06625 2.06627 1.85250 1.89273 1.85264 1.95358 1.97089 1.93506 1.87591 1.87578 1.87736 1.94952 1.95691 1.92438 1.85248 1.89273 1.85264 1.95360 1.97090 1.93506 1.87590 1.87578 1.87735 1.94950 1.95694 1.92439 1.91187 1.85197 1.94953 1.91980 1.93380 1.89506 1.91195 1.85196 1.94953 1.91975 1.93378 1.89505 -0.47097 1.27508 0.10775 -1.58011 2.98944 -1.66872 -0.47096 1.27511 0.10765 -1.58021 2.98883 -1.66934 0.69200 -1.40982 2.79327 0.26932 -1.83149 2.37977 0.69207 -1.40975 2.79334 0.26947 -1.83131 2.37994 1.62707 -2.58443 -0.52223 1.62708 -2.58444 -0.52226 -0.60035 1.45313 -2.65996 1.46156 -2.76814 -0.59805 -2.62314 -0.56965 1.60044 -0.60049 1.45297 -2.66010 1.46142 -2.76831 -0.59819 -2.62327 -0.56980 1.60031 3.00699 0.97781 -1.11758 0.97782 -1.05136 3.13644 -1.11762 3.13638 1.04099 0.00009 -0.00005 -0.00003 0.00009 -0.00005 -0.00003 0.00006 0.00007 0.00006 0.00006 -0.00003 -0.00003 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00006 0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00002 -0.00003 0.00002 -0.00002 -0.00003 -0.00003 0.00000 -0.00003 0.00000 0.00014 0.00014 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00001 0.00002 0.00002 -0.00001 0.00000 -0.00004 0.00001 0.00002 0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00027 -0.00006 0.00001 -0.00027 -0.00006 0.00019 0.00018 0.00019 0.00018 0.00005 0.00006 0.00000 -0.00002 -0.00001 -0.00003 -0.00004 0.00001 -0.00002 -0.00001 -0.00003 -0.00004 0.00009 -0.00003 -0.00004 -0.00003 -0.00004 0.00005 -0.00005 -0.00007 0.00005 -0.00004 -0.00007 -0.00004 0.00006 -0.00003 0.00007 0.00048 0.00048 -0.00004 -0.00002 -0.00009 -0.00002 0.00007 0.00009 -0.00009 0.00004 -0.00018 -0.00003 0.00009 0.00016 -0.00004 -0.00002 -0.00009 -0.00002 0.00007 0.00009 -0.00009 0.00005 -0.00019 -0.00003 0.00008 0.00016 -0.00003 -0.00001 -0.00004 -0.00011 0.00009 0.00009 -0.00004 -0.00001 -0.00004 -0.00011 0.00010 0.00010 0.00005 -0.00001 -0.00014 -0.00009 0.00122 0.00125 0.00006 -0.00001 -0.00014 -0.00010 0.00119 0.00122 0.00005 0.00011 0.00007 0.00021 0.00027 0.00015 0.00003 0.00009 0.00005 0.00019 0.00025 0.00013 -0.00061 -0.00077 -0.00068 -0.00058 -0.00074 -0.00065 -0.00014 -0.00016 0.00010 -0.00020 -0.00023 0.00003 -0.00005 -0.00007 0.00019 -0.00012 -0.00013 0.00012 -0.00018 -0.00020 0.00006 -0.00002 -0.00004 0.00021 -0.00183 -0.00173 -0.00184 -0.00174 -0.00164 -0.00175 -0.00184 -0.00174 -0.00185 0.00021 -0.00020 -0.00016 0.00021 -0.00020 -0.00017 0.00011 0.00006 0.00011 0.00005 -0.00014 -0.00014 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00026 0.00004 -0.00002 0.00004 -0.00002 0.00011 -0.00006 -0.00016 0.00011 -0.00005 -0.00017 0.00020 0.00010 0.00021 0.00011 0.00038 0.00038 0.00021 -0.00006 -0.00027 0.00014 -0.00007 0.00003 0.00018 -0.00014 -0.00009 -0.00001 0.00002 0.00004 0.00021 -0.00005 -0.00027 0.00014 -0.00007 0.00003 0.00018 -0.00013 -0.00009 -0.00001 0.00002 0.00003 -0.00014 0.00016 -0.00008 0.00009 -0.00009 0.00008 -0.00017 0.00017 -0.00008 0.00010 -0.00008 0.00009 0.00076 0.00062 -0.00022 -0.00017 -0.00172 -0.00164 0.00079 0.00063 -0.00024 -0.00021 -0.00186 -0.00178 -0.00110 -0.00135 -0.00121 -0.00035 -0.00036 -0.00028 -0.00112 -0.00138 -0.00124 -0.00034 -0.00035 -0.00027 0.00006 0.00018 0.00033 0.00016 0.00028 0.00044 0.00089 0.00083 0.00088 0.00103 0.00097 0.00102 0.00113 0.00107 0.00112 0.00090 0.00085 0.00089 0.00105 0.00099 0.00104 0.00114 0.00108 0.00113 0.00084 0.00068 0.00056 0.00068 0.00052 0.00040 0.00058 0.00042 0.00030 0.00021 -0.00047 -0.00022 0.00022 -0.00048 -0.00023 0.00031 0.00025 0.00030 0.00023 -0.00009 -0.00008 -0.00001 -0.00003 -0.00001 -0.00004 -0.00006 0.00000 -0.00003 -0.00001 -0.00004 -0.00006 -0.00017 0.00001 -0.00006 0.00001 -0.00006 0.00016 -0.00012 -0.00022 0.00015 -0.00009 -0.00024 0.00016 0.00017 0.00018 0.00018 0.00086 0.00087 0.00017 -0.00008 -0.00036 0.00012 0.00000 0.00012 0.00008 -0.00009 -0.00028 -0.00004 0.00011 0.00020 0.00017 -0.00007 -0.00036 0.00012 0.00000 0.00012 0.00008 -0.00008 -0.00028 -0.00004 0.00010 0.00019 -0.00017 0.00015 -0.00012 -0.00003 0.00000 0.00018 -0.00021 0.00015 -0.00012 -0.00002 0.00001 0.00019 0.00082 0.00060 -0.00036 -0.00025 -0.00050 -0.00039 0.00085 0.00062 -0.00038 -0.00030 -0.00068 -0.00057 -0.00105 -0.00124 -0.00114 -0.00014 -0.00009 -0.00012 -0.00109 -0.00128 -0.00119 -0.00014 -0.00010 -0.00014 -0.00055 -0.00059 -0.00035 -0.00042 -0.00046 -0.00021 0.00075 0.00067 0.00098 0.00083 0.00074 0.00105 0.00108 0.00100 0.00131 0.00079 0.00072 0.00102 0.00086 0.00079 0.00109 0.00111 0.00104 0.00134 -0.00100 -0.00105 -0.00128 -0.00106 -0.00111 -0.00134 -0.00126 -0.00132 -0.00155 3.32739 3.38335 3.36836 3.32741 3.38336 3.36834 2.82501 2.81930 2.82501 2.81930 2.79049 2.79047 2.92280 2.08664 2.07957 2.08788 2.08299 2.92279 2.08664 2.07957 2.08788 2.08299 2.91131 2.08302 2.09754 2.08302 2.09754 1.60556 1.68007 1.74084 1.60555 1.68010 1.74083 1.89941 1.94532 1.89943 1.94532 2.06711 2.06714 1.85267 1.89265 1.85228 1.95370 1.97089 1.93518 1.87600 1.87569 1.87708 1.94948 1.95702 1.92458 1.85265 1.89265 1.85229 1.95372 1.97089 1.93518 1.87598 1.87570 1.87707 1.94946 1.95704 1.92459 1.91169 1.85212 1.94941 1.91977 1.93380 1.89524 1.91174 1.85211 1.94941 1.91973 1.93379 1.89524 -0.47016 1.27569 0.10739 -1.58036 2.98894 -1.66911 -0.47011 1.27573 0.10727 -1.58051 2.98815 -1.66991 0.69096 -1.41106 2.79213 0.26918 -1.83158 2.37964 0.69098 -1.41104 2.79215 0.26933 -1.83141 2.37981 1.62652 -2.58502 -0.52258 1.62666 -2.58490 -0.52246 -0.59960 1.45380 -2.65898 1.46239 -2.76739 -0.59699 -2.62205 -0.56865 1.60175 -0.59970 1.45369 -2.65908 1.46228 -2.76751 -0.59710 -2.62215 -0.56876 1.60165 3.00600 0.97676 -1.11886 0.97676 -1.05248 3.13509 -1.11888 3.13506 1.03945 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000139 0.000028 0.007594 0.002607 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.803552e-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 R27 1 1 1 2 2 2 3 4 5 6 7 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 3 4 7 5 6 8 9 10 11 12 13 14 10 15 16 17 18 12 19 20 21 22 14 23 24 25 26 1.7607 1.7906 1.7826 1.7607 1.7906 1.7826 1.4948 1.4918 1.4948 1.4918 1.4767 1.4767 1.5467 1.1042 1.1005 1.1049 1.1023 1.5467 1.1042 1.1005 1.1049 1.1023 1.5407 1.1023 1.11 1.1023 1.11 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 3 3 4 5 5 6 1 1 2 2 1 2 3 3 3 10 10 15 4 4 4 9 9 17 5 5 5 12 12 19 6 6 6 11 11 21 7 7 7 14 14 23 8 8 8 13 13 25 1 1 1 2 2 2 3 4 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 4 7 7 6 8 8 9 10 11 12 13 14 10 15 16 15 16 16 9 17 18 17 18 18 12 19 20 19 20 20 11 21 22 21 22 22 14 23 24 23 24 24 13 25 26 25 26 26 91.9829 96.2676 99.7554 91.9824 96.2679 99.7558 108.8193 111.4488 108.8191 111.448 118.3876 118.3886 106.1405 108.4456 106.1484 111.9322 112.9238 110.8709 107.482 107.4743 107.5647 111.6994 112.1229 110.259 106.139 108.4454 106.1486 111.9331 112.9242 110.871 107.4812 107.4742 107.5642 111.6983 112.1247 110.2597 109.542 106.1099 111.6997 109.9962 110.7985 108.5791 109.5469 106.1095 111.6996 109.9935 110.7973 108.5784 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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 4 7 3 7 3 4 6 8 5 8 5 6 1 1 1 1 1 1 2 2 2 2 2 2 1 1 1 2 2 2 3 3 3 15 15 15 16 16 16 5 5 5 19 19 19 20 20 20 7 7 7 23 23 23 24 24 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 3 3 4 4 7 7 5 5 6 6 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 9 9 10 10 13 13 11 11 12 12 14 14 10 15 16 9 17 18 12 19 20 11 21 22 14 23 24 13 25 26 4 17 18 4 17 18 4 17 18 6 21 22 6 21 22 6 21 22 8 25 26 8 25 26 8 25 -26.9848 73.0569 6.1736 -90.5334 171.2825 -95.6104 -26.984 73.0582 6.168 -90.5393 171.2474 -95.646 39.6489 -80.7768 160.0429 15.431 -104.9366 136.3506 39.6529 -80.773 160.0466 15.4396 -104.9261 136.3607 93.2243 -148.0769 -29.9215 93.2246 -148.0774 -29.9231 -34.3976 83.2583 -152.4045 83.7414 -158.6027 -34.2655 -150.2948 -32.6388 91.6983 -34.4055 83.2492 -152.4123 83.7329 -158.6124 -34.2739 -150.3021 -32.6474 91.6911 172.288 56.0242 -64.0325 56.0251 -60.2388 179.7045 -64.035 179.7012 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 230.0081219999999 AuxInfo=1/0/N:9,10,11,12,13,14,3,4,5,6,7,8,1,2/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14)/rA:26PPOOOOOOCCCCCCHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;s3;s4s9;s5;s6s11;s7;s8s13;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.561278 0.000000 1.686953 7.060876 0.000000 1.696103 6.052385 2.503256 0.000000 7.060896 1.686951 8.523038 7.349207 0.000000 6.051824 1.696110 7.348505 6.894119 2.503265 0.000000 1.710601 4.736627 2.553088 2.595993 6.090367 5.026142 0.000000 4.736471 1.710599 6.090354 5.026451 2.553069 2.596029 3.608418 0.000000 2.572584 7.674365 1.451297 2.438557 8.982066 8.103414 3.082409 6.464234 0.000000 2.580502 7.141377 2.440914 1.448474 8.338467 7.871848 3.122882 5.895143 1.538300 0.000000 7.674061 2.572592 8.981688 8.103801 1.451296 2.438551 6.463948 3.082480 9.435378 8.954316 0.000000 7.140672 2.580500 8.337595 7.871763 2.440924 1.448471 5.894569 3.122897 8.953771 8.711242 1.538298 0.000000 2.663599 3.369201 3.855347 3.559694 4.773821 3.597496 1.437379 2.425061 4.506880 4.372853 5.139164 4.530453 0.000000 3.369022 2.663576 4.773876 3.597821 3.855437 3.559448 2.425143 1.437389 5.139554 4.531099 4.506920 4.372640 1.540398 0.000000 3.170577 7.758464 2.064956 3.192799 8.975329 8.041807 3.094379 6.423821 1.106811 2.219608 9.268866 8.748841 4.510476 5.229153 0.000000 3.385324 8.709964 2.022945 3.196612 10.049546 9.136311 4.134456 7.546450 1.106161 2.224009 10.527132 10.022817 5.548750 6.199709 1.808355 0.000000 3.378681 7.956124 3.174633 2.024926 9.129682 8.803703 4.175613 6.769300 2.222934 1.106328 9.840357 9.675709 5.369658 5.395565 3.022084 2.418441 0.000000 3.202791 6.947708 3.217809 2.061751 7.974517 7.704565 3.184834 5.531512 2.217907 1.106379 8.519020 8.387121 4.329380 4.290123 2.404372 3.005398 1.807839 0.000000 7.758245 3.170651 8.975097 8.042262 2.064945 3.192853 6.423562 3.094553 9.269010 8.749502 1.106810 2.219608 5.228748 4.510677 9.016072 10.373542 9.637092 8.191593 0.000000 8.709679 3.385285 10.049154 9.136779 2.022948 3.196549 7.546172 4.134511 10.527153 10.023437 1.106162 2.224006 6.199335 5.548792 10.373400 11.615953 10.888448 9.590455 1.808355 0.000000 7.955335 3.378715 9.128623 8.803560 3.174705 2.024923 6.768666 4.175636 9.839627 9.675592 2.222933 1.106327 5.394911 5.369418 9.636225 10.887612 10.647692 9.403008 3.022043 2.418435 0.000000 6.946709 3.202747 7.973354 7.704122 3.217763 2.061757 5.530631 3.184788 8.518139 8.386759 2.217906 1.106380 4.289144 4.329044 8.190607 9.589489 9.402749 8.004586 2.404369 3.005435 1.807837 0.000000 3.531412 3.578819 4.407305 4.438983 4.773995 3.390514 1.998631 2.534485 4.977758 5.016123 4.816717 4.053858 1.113147 2.188803 4.736637 6.032166 6.077776 4.828215 4.813414 5.890454 4.903066 3.576777 0.000000 2.789847 3.302102 4.061691 3.996629 4.892642 3.358098 2.122763 2.927016 4.998036 4.979169 5.312990 4.534922 1.102689 2.225954 5.131696 5.949076 5.912184 5.132528 5.618789 6.295386 5.241264 4.455437 1.795534 0.000000 3.578572 3.531326 4.774256 3.390478 4.407339 4.438973 2.534636 1.998659 4.817309 4.054446 4.977972 5.016212 2.188825 1.113145 4.814189 5.891027 4.903585 3.577763 4.737060 6.032372 6.077841 4.828295 2.622964 3.122467 0.000000 3.301899 2.789661 4.892678 3.358817 4.061948 3.996044 2.927124 2.122795 5.313579 4.535970 4.998173 4.978824 2.225956 1.102686 5.619381 6.295960 5.242370 4.456900 5.132113 5.949222 5.911756 5.132074 3.122449 2.538454 1.795536 0.000000 1.8301027 0.1889437 0.1835761 -18.78574 -18.77645 -18.77644 -9.96494 -9.96493 -9.96463 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172 173 174 175 176 177 178 179 180 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -76.44180 -76.44180 -18.78747 -18.78746 -18.78574 -18.78574 -18.77645 -18.77644 -9.96494 -9.96493 -9.96463 -9.96462 -9.95483 -9.95475 -6.41644 -6.41642 -4.63415 -4.63415 -4.63331 -4.63331 -4.62632 -4.62632 -1.01082 -1.01005 -0.95160 -0.94115 -0.93431 -0.93431 -0.71097 -0.70456 -0.67420 -0.59972 -0.58459 -0.58440 -0.55453 -0.53443 -0.47604 -0.46663 -0.46072 -0.45148 -0.44173 -0.44051 -0.42314 -0.41820 -0.41158 -0.39402 -0.38151 -0.37528 -0.37488 -0.33439 -0.32271 -0.30747 -0.30665 -0.30098 -0.30006 -0.29227 -0.28282 -0.27032 -0.25624 -0.23372 -0.23341 -0.23327 -0.22000 -0.02116 -0.01952 -0.00551 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-0.94088 0.05200 -0.07813 0.18039 0.33006 0.94475 -0.19695 -0.01136 -0.60795 0.02732 -0.14338 -1.66279 0.03699 -0.47589 0.09948 0.95688 0.35442 -0.08265 -0.05633 -0.06322 0.45726 -0.03401 0.02257 -0.03313 0.00261 -0.59416 -0.02518 -0.12057 0.39771 0.21255 -0.19359 -0.15093 0.00217 0.06096 0.04733 0.30017 0.68105 -0.17711 0.24224 0.12192 0.64072 -1.22167 0.35912 0.41386 0.75605 -0.38291 0.16158 -0.72437 0.25160 0.06110 -0.20623 0.40780 0.22646 -1.18718 0.33934 -1.24412 0.49591 0.92981 -0.07300 -1.09347 0.53341 0.08127 1.97460 -0.16398 0.36629 0.24330 -0.53385 0.04447 0.12926 -0.08859 -0.26605 -0.08619 -0.09605 0.03247 0.00434 0.05590 -0.20736 0.03433 -0.21825 -0.08814 0.02749 -0.10398 0.01661 -0.00608 -0.09799 0.02200 0.01777 0.00048 -0.00458 0.00424 0.00851 0.00730 -0.04106 1 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 P 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74270 1.22658 0.96253 1.01958 1.12014 0.65907 1.82507 1.83387 1.82200 0.16792 0.16461 0.16932 0.47831 0.60723 0.43403 0.16853 0.37793 0.13442 0.74270 1.22658 0.96253 1.01958 1.12014 0.65908 1.82507 1.83389 1.82199 0.16792 0.16460 0.16933 0.47827 0.60739 0.43390 0.16846 0.37820 0.13421 1.13242 0.85931 0.94533 0.93674 1.12222 1.14275 1.15883 0.37468 0.38510 0.46141 1.13241 0.85931 0.94343 0.93854 1.16473 1.13755 1.12112 0.41636 0.39806 0.41102 1.13242 0.85931 0.94533 0.93674 1.12228 1.14243 1.15909 0.37475 0.38488 0.46157 1.13241 0.85931 0.94343 0.93854 1.16484 1.13733 1.12124 0.41647 0.39780 0.41117 1.13235 0.85943 0.93513 0.93350 0.98748 1.15969 1.28828 0.24592 0.44290 0.53546 1.13235 0.85943 0.93514 0.93350 0.98747 1.15980 1.28818 0.24591 0.44298 0.53538 1.17439 0.81422 0.75096 0.59653 0.92678 0.85938 0.81599 0.17464 0.13280 0.06933 1.17439 0.81422 0.75065 0.59316 0.84706 0.83211 0.92372 0.13773 0.12954 0.11165 1.17439 0.81422 0.75096 0.59653 0.92684 0.85901 0.81631 0.17464 0.13269 0.06943 1.17439 0.81422 0.75065 0.59316 0.84712 0.83207 0.92371 0.13775 0.12949 0.11169 1.17442 0.81421 0.75125 0.59257 0.70241 0.97320 0.91651 0.05107 0.22899 0.10287 1.17442 0.81421 0.75124 0.59259 0.70243 0.97316 0.91654 0.05108 0.22890 0.10296 0.51263 0.24675 0.51312 0.25138 0.51333 0.25080 0.51325 0.25117 0.51263 0.24675 0.51312 0.25138 0.51333 0.25079 0.51325 0.25118 0.50815 0.24598 0.51480 0.26655 0.50815 0.24596 0.51480 0.26655 -0.0003 -2.4204 0.0012 2.4204 -78.1761 -98.3596 -103.6841 -0.0121 -12.8351 -0.0028 15.2305 -4.9530 -10.2775 -0.0121 -12.8351 -0.0028 -0.1114 -186.2156 0.0909 -0.0145 -117.4837 0.0478 -0.0338 -70.4432 0.0133 3.4190 -5456.5250 -597.6979 -547.7430 -0.3047 -302.5699 0.0847 -0.0559 -24.6099 -0.0534 -1199.6040 -1240.8964 -192.7462 -0.0559 16.8175 -0.0196 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 0 230.0081219999999 AuxInfo=1/0/N:9,10,11,12,13,14,3,4,5,6,7,8,1,2/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14)/rA:26PPOOOOOOCCCCCCHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;s3;s4s9;s5;s6s11;s7;s8s13;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.576083 0.000000 1.760665 7.193147 0.000000 1.790638 5.672724 2.554309 0.000000 7.193291 1.760673 8.732947 7.300270 0.000000 5.673783 1.790649 7.301422 6.284118 2.554313 0.000000 1.782578 4.897433 2.638712 2.732338 6.272283 5.035526 0.000000 4.897395 1.782575 6.272061 5.034700 2.638722 2.732353 3.755767 0.000000 2.651831 7.500358 1.494766 2.450283 8.972677 7.928198 3.101862 6.421628 0.000000 2.717601 6.977616 2.431452 1.491776 8.519683 7.651415 3.466928 6.124367 1.546684 0.000000 7.501141 2.651838 8.973505 7.927693 1.494770 2.450268 6.422370 3.101890 9.358343 9.134906 0.000000 6.978954 2.717606 8.521224 7.651502 2.431421 1.491787 6.125512 3.467011 9.135667 8.962183 1.546670 0.000000 2.803795 3.589894 4.051073 3.608831 4.874973 3.646569 1.476709 2.465113 4.521940 4.631569 4.952923 4.672709 0.000000 3.589808 2.803797 4.874610 3.645881 4.051025 3.609242 2.465047 1.476697 4.952139 4.671675 4.522130 4.632029 1.540690 0.000000 3.022127 7.252332 2.120872 2.924189 8.585704 7.721724 2.793213 5.967621 1.104218 2.210733 8.906079 8.815777 4.159496 4.537688 0.000000 3.580159 8.598755 2.088144 3.380872 10.071695 9.001231 4.131130 7.512977 1.100464 2.220178 10.444014 10.205939 5.579393 6.045228 1.815529 0.000000 3.306947 7.735159 2.896521 2.106186 9.339774 8.385493 4.402351 7.046414 2.208321 1.104882 10.006869 9.755854 5.556996 5.621660 3.109160 2.451830 0.000000 3.544463 6.989042 3.369716 2.105461 8.418931 7.883140 3.892417 6.045530 2.211657 1.102304 9.128693 9.139622 4.910664 4.640002 2.449512 2.801002 1.810878 0.000000 7.253099 3.022093 8.586528 7.721321 2.120875 2.924112 5.968371 2.793199 8.906138 8.815124 1.104219 2.210735 4.538488 4.159661 8.348706 9.971246 9.757259 8.771407 0.000000 8.599541 3.580180 10.072532 9.000618 2.088150 3.380892 7.513720 4.131141 10.443936 10.205027 1.100464 2.220170 6.046020 5.579526 9.971104 11.529252 11.075452 10.165003 1.815531 0.000000 7.736467 3.306857 9.341323 8.385438 2.896394 2.106194 7.047503 4.402363 10.007568 9.755720 2.208296 1.104883 5.622607 5.557358 9.757845 11.076316 10.485103 9.960423 3.109171 2.451838 0.000000 6.990923 3.544525 8.421182 7.883825 3.369732 2.105463 6.047152 3.892617 9.130203 9.140342 2.211667 1.102303 4.641408 4.911381 8.772774 10.166731 9.961322 9.385595 2.449580 2.800968 1.810885 0.000000 3.649273 4.012619 4.624111 4.578213 4.973059 3.851580 2.073409 2.686017 5.092215 5.438342 4.762154 4.563753 1.102280 2.179500 4.556323 6.089671 6.413495 5.671561 4.156551 5.809111 5.597476 4.327787 0.000000 2.863137 3.335826 4.355093 3.883223 4.747086 3.001556 2.150555 2.765576 5.085068 5.103521 4.771294 4.168476 1.109999 2.195524 4.919302 6.121620 5.893573 5.527323 4.566379 5.860122 5.003027 4.138733 1.796326 0.000000 4.012479 3.649271 4.972492 3.851099 4.623936 4.578483 2.685880 2.073394 4.761208 4.562748 5.092192 5.438603 2.179467 1.102281 4.155532 5.808112 5.596537 4.326444 4.556259 6.089561 6.413673 5.672065 2.519024 3.105393 0.000000 3.335657 2.863151 4.746497 3.000573 4.354902 3.883833 2.765454 2.150543 4.770191 4.167071 5.085189 5.104044 2.195508 1.109999 4.565290 5.858976 5.001714 4.136931 4.919384 6.121650 5.893986 5.528132 3.105405 2.547395 1.796319 0.000000 1.5792402 0.1893864 0.1837688 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 176 176 176 176 176 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 33224 LenC2= 5744 LenP2D= 17990. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 5.78D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 174 174 175 176 176 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1368.28189710608 -1368.23651654006 0.045380566018 -1368.63080327826 -0.394286738197 -1368.62984711014 0.000956168121 -1368.65429253765 -0.024445427511 -1368.65757868448 -0.003286146827 -1368.65767651399 -0.000097829514 -1368.65767790948 -0.000001395489 -1368.65754721173 0.000130697752 -1368.65754731605 -0.000000104322 -1368.65754740768 -0.000000091633 -1368.65754750310 -0.000000095420 -1368.65754751178 -0.000000008673 -1368.65754751237 -0.000000000595 -1368.65754751243 -0.000000000057 -1368.65754751238 0.000000000048 -1368.65754751 16 1.364767591259e+03 -5.620776116328e+03 1.694165178866e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 939524096 MDV= 806715940 LenX= 806715940 LenY= 806683099 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.26978042e-04 -9.52246123e-01 4.85861068e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 15 15 8 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.026901787 0.057367569 -0.019703823 -0.026879650 0.057407721 0.019617130 -0.011750056 0.004517505 -0.013517046 -0.000047068 0.010689618 0.017668578 0.011750405 0.004536709 0.013505931 0.000043928 0.010661485 -0.017683392 -0.005927584 -0.016181281 -0.007015623 0.005923227 -0.016164510 0.007053013 -0.024815892 -0.020496692 -0.010966888 -0.010772419 -0.014864385 0.028452543 0.024819079 -0.020485034 0.010993084 0.010759664 -0.014914404 -0.028433260 0.014073991 -0.020164564 -0.002690039 -0.014078363 -0.020165290 0.002725736 -0.001409458 -0.000238058 0.005160038 0.000967819 -0.005018418 0.004968885 -0.001981850 -0.005946973 -0.002820553 -0.004859695 -0.001941449 -0.002633108 0.001408065 -0.000246816 -0.005161467 -0.000970610 -0.005025794 -0.004960139 0.001981641 -0.005943396 0.002829814 0.004859496 -0.001937755 0.002634973 0.005837491 0.006991954 0.005993436 0.000586583 0.005291676 0.000181532 -0.005838480 0.006977194 -0.006009104 -0.000582052 0.005293387 -0.000190250 0.057407721 0.014970091 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1368.69112191559 -1368.69120393394 -0.000082018346 -1368.69118912703 0.000014806912 -1368.69120817869 -0.000019051663 -1368.69120865432 -0.000000475631 -1368.69120867399 -0.000000019671 -1368.69120867951 -0.000000005522 -1368.69120868043 -0.000000000915 -1368.69120868043 0.000000000000 -1368.69120868042 0.000000000008 -1368.69120868 10 1.363501092201e+03 -5.564453835032e+03 1.667147471847e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 939524096 MDV= 806715940 LenX= 806715940 LenY= 806683099 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -76.449314 -76.449309 -18.789345 -18.789337 -18.781037 -18.781031 -18.778878 -18.778876 -9.964260 -9.964255 -9.964175 -9.964170 -9.954934 -9.954860 -6.419423 -6.419409 -4.637553 -4.637546 -4.636439 -4.636433 -4.630574 -4.630569 -0.971793 -0.970969 -0.925287 -0.915149 -0.902731 -0.902721 -0.701024 -0.695072 -0.671593 -0.587777 -0.572036 -0.571822 -0.545796 -0.530216 -0.459420 -0.457054 -0.456694 -0.443466 -0.431281 -0.431110 -0.405498 -0.403099 -0.401520 -0.384545 -0.376397 -0.370500 -0.369764 -0.334326 -0.323148 -0.301889 -0.299762 -0.290074 -0.287374 -0.286999 -0.278131 -0.261776 -0.252542 -0.236305 -0.234289 -0.229642 -0.219555 -0.054089 -0.050635 -0.029288 -0.019226 0.001389 0.012969 0.045042 0.045135 0.073753 0.101873 0.102684 0.103019 0.104229 0.120531 0.122086 0.128612 0.130433 0.142949 0.147769 0.153466 0.167835 0.187501 0.189812 0.198854 0.211430 0.216948 0.223195 0.240549 0.253393 0.257690 0.270324 0.274652 0.279364 0.295321 0.302696 0.310251 0.313749 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6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 0.74280 1.22643 0.96457 1.01806 1.13711 0.71158 1.82387 1.82791 1.82419 0.16799 0.16675 0.16808 0.46384 0.51984 0.46688 0.18051 0.30260 0.23743 0.74280 1.22643 0.96457 1.01806 1.13711 0.71158 1.82388 1.82794 1.82416 0.16799 0.16674 0.16809 0.46391 0.52021 0.46644 0.18062 0.30319 0.23676 1.13254 0.85925 0.95204 0.94981 1.07521 1.20722 1.08729 0.38805 0.45564 0.40556 1.13253 0.85927 0.94926 0.94373 1.06672 1.24084 1.06265 0.36772 0.50946 0.39164 1.13254 0.85925 0.95204 0.94981 1.07514 1.20678 1.08781 0.38796 0.45524 0.40604 1.13253 0.85927 0.94926 0.94373 1.06654 1.24087 1.06279 0.36756 0.50937 0.39188 1.13247 0.85937 0.94174 0.94534 0.97946 1.11982 1.28628 0.27523 0.43932 0.54135 1.13247 0.85937 0.94174 0.94534 0.97950 1.11983 1.28624 0.27525 0.43932 0.54134 1.17445 0.81421 0.75103 0.61391 0.94915 0.90540 0.72322 0.22675 0.11932 0.05748 1.17446 0.81424 0.75166 0.59508 0.75688 0.89386 0.92348 0.08715 0.14548 0.12900 1.17445 0.81421 0.75103 0.61391 0.94905 0.90505 0.72367 0.22672 0.11935 0.05749 1.17446 0.81424 0.75166 0.59508 0.75678 0.89392 0.92352 0.08710 0.14572 0.12881 1.17446 0.81423 0.75237 0.59250 0.68214 0.98056 0.91060 0.04880 0.22809 0.09857 1.17446 0.81423 0.75237 0.59250 0.68214 0.98055 0.91061 0.04880 0.22799 0.09865 0.51207 0.24017 0.51215 0.24924 0.51418 0.25911 0.51193 0.26056 0.51207 0.24017 0.51215 0.24925 0.51418 0.25912 0.51193 0.26056 0.51334 0.24583 0.51156 0.27410 0.51334 0.24584 0.51155 0.27407 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 26 P P O O O O O O C C C C C C H H H H H H H H H H H H 1.049554 1.049530 -0.512610 -0.523810 -0.512607 -0.523791 -0.520382 -0.520380 -0.334916 -0.271294 -0.334920 -0.271301 -0.282304 -0.282294 0.247759 0.238603 0.226707 0.227508 0.247761 0.238601 0.226701 0.227513 0.240830 0.214346 0.240819 0.214376 0.00000 2.21991119e-04 -4.19863482e-01 9.36887376e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0006 -1.0672 0.0024 1.0672 -77.0017 -99.8726 -100.7088 -0.0254 -19.4508 -0.0031 15.5260 -7.3449 -8.1811 -0.0254 -19.4508 -0.0031 0.0812 -159.5968 0.1394 0.0129 -66.3406 0.0994 -0.0598 -53.3761 0.0482 8.7552 -5361.6428 -567.4150 -597.7989 -0.8241 -571.1496 -0.1996 -0.0847 -158.9799 -0.0219 -1144.0246 -1231.6941 -202.3944 -0.1447 -18.8558 -0.2264 0 -1368.6912087 2.891E-9 4.283E-5 11.5431654,-5.4607439,-6.0824214,-0.018917,-14.4611581,-0.002285 C01 [X(C6H12O6P2)] 0.000222 -0.4198635 0.0009369 @ 0.000032782 0.000045894 0.000065982 -0.000033964 0.000043393 -0.000066446 -0.000051009 -0.000053746 -0.000106083 0.000080877 0.000011953 -0.000051548 0.000051189 -0.000053646 0.000104349 -0.000076223 0.000006502 0.000054285 0.000040800 0.000087330 0.000025563 -0.000038304 0.000091908 -0.000033492 -0.000021408 -0.000019593 0.000108384 -0.000079296 -0.000061826 0.000020603 0.000021528 -0.000019740 -0.000105178 0.000074008 -0.000056803 -0.000020557 0.000026845 -0.000041181 0.000015842 -0.000029841 -0.000041041 -0.000010691 -0.000001095 0.000006944 -0.000011003 -0.000000531 0.000022647 -0.000027733 0.000005386 -0.000000593 -0.000017068 0.000022580 0.000010460 -0.000014267 0.000001429 0.000006758 0.000010712 0.000000634 0.000022705 0.000027613 -0.000004966 -0.000001098 0.000016493 -0.000022224 0.000009853 0.000014072 0.000004106 -0.000006763 -0.000006181 -0.000008389 -0.000001971 0.000020015 -0.000003997 -0.000006464 0.000006966 0.000009085 -0.000001882 -0.000020634 230.0081219999999 AuxInfo=1/0/N:9,10,11,12,13,14,3,4,5,6,7,8,1,2/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14)/rA:26PPOOOOOOCCCCCCHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;s3;s4s9;s5;s6s11;s7;s8s13;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000239504 EM64L-G09RevD.01 4-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C6H12O6P2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.0081219999999 0 1 AuxInfo=1/0/N:9,10,11,12,13,14,3,4,5,6,7,8,1,2/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14)/rA:26PPOOOOOOCCCCCCHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;s3;s4s9;s5;s6s11;s7;s8s13;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10684.inp" -scrdir="/scratch/" chk=000239504-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 000239504 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 31 31 16 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000127 0.000050 0.075964 0.031118 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.919798e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1165.1140698805 180 408 180 63 63 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 26 26 26 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 0 230.0081219999999 AuxInfo=1/0/N:9,10,11,12,13,14,3,4,5,6,7,8,1,2/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14)/rA:26PPOOOOOOCCCCCCHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;s3;s4s9;s5;s6s11;s7;s8s13;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.576083 0.000000 1.760665 7.193148 0.000000 1.790637 5.672724 2.554309 0.000000 7.193292 1.760673 8.732947 7.300270 0.000000 5.673783 1.790649 7.301423 6.284118 2.554313 0.000000 1.782578 4.897433 2.638712 2.732338 6.272284 5.035526 0.000000 4.897395 1.782575 6.272062 5.034700 2.638722 2.732353 3.755767 0.000000 2.651831 7.500358 1.494765 2.450283 8.972678 7.928198 3.101862 6.421628 0.000000 2.717600 6.977616 2.431451 1.491776 8.519683 7.651415 3.466927 6.124367 1.546684 0.000000 7.501141 2.651838 8.973505 7.927693 1.494770 2.450268 6.422369 3.101889 9.358343 9.134906 0.000000 6.978954 2.717606 8.521224 7.651501 2.431422 1.491786 6.125511 3.467011 9.135667 8.962182 1.546671 0.000000 2.803795 3.589895 4.051073 3.608832 4.874974 3.646569 1.476709 2.465113 4.521939 4.631569 4.952923 4.672709 0.000000 3.589808 2.803797 4.874610 3.645881 4.051026 3.609242 2.465047 1.476697 4.952139 4.671675 4.522130 4.632029 1.540691 0.000000 3.022127 7.252333 2.120872 2.924190 8.585705 7.721725 2.793213 5.967622 1.104218 2.210733 8.906079 8.815777 4.159496 4.537689 0.000000 3.580159 8.598755 2.088143 3.380873 10.071695 9.001231 4.131130 7.512977 1.100464 2.220178 10.444014 10.205938 5.579393 6.045228 1.815528 0.000000 3.306946 7.735158 2.896521 2.106186 9.339774 8.385492 4.402351 7.046414 2.208321 1.104882 10.006869 9.755854 5.556996 5.621660 3.109160 2.451830 0.000000 3.544462 6.989042 3.369716 2.105462 8.418931 7.883140 3.892417 6.045530 2.211658 1.102304 9.128693 9.139621 4.910663 4.640002 2.449512 2.801002 1.810879 0.000000 7.253100 3.022094 8.586528 7.721321 2.120875 2.924112 5.968371 2.793199 8.906138 8.815124 1.104219 2.210735 4.538488 4.159661 8.348706 9.971246 9.757259 8.771407 0.000000 8.599542 3.580180 10.072532 9.000618 2.088150 3.380892 7.513720 4.131141 10.443936 10.205027 1.100464 2.220171 6.046021 5.579526 9.971104 11.529251 11.075452 10.165002 1.815531 0.000000 7.736467 3.306857 9.341323 8.385438 2.896394 2.106193 7.047503 4.402362 10.007567 9.755719 2.208296 1.104882 5.622607 5.557357 9.757845 11.076315 10.485103 9.960422 3.109171 2.451839 0.000000 6.990923 3.544525 8.421182 7.883825 3.369732 2.105463 6.047152 3.892617 9.130203 9.140341 2.211667 1.102302 4.641408 4.911381 8.772774 10.166730 9.961322 9.385595 2.449580 2.800969 1.810885 0.000000 3.649274 4.012620 4.624112 4.578213 4.973059 3.851580 2.073409 2.686017 5.092215 5.438342 4.762154 4.563753 1.102280 2.179501 4.556324 6.089670 6.413495 5.671561 4.156551 5.809111 5.597476 4.327788 0.000000 2.863137 3.335826 4.355093 3.883223 4.747086 3.001556 2.150555 2.765577 5.085068 5.103520 4.771294 4.168476 1.110000 2.195525 4.919303 6.121620 5.893573 5.527323 4.566379 5.860122 5.003027 4.138732 1.796326 0.000000 4.012479 3.649271 4.972492 3.851099 4.623936 4.578484 2.685880 2.073395 4.761208 4.562748 5.092192 5.438603 2.179467 1.102281 4.155532 5.808112 5.596537 4.326444 4.556260 6.089561 6.413673 5.672066 2.519024 3.105394 0.000000 3.335657 2.863152 4.746497 3.000573 4.354902 3.883833 2.765453 2.150543 4.770191 4.167071 5.085188 5.104044 2.195508 1.109999 4.565291 5.858976 5.001714 4.136931 4.919384 6.121650 5.893985 5.528132 3.105405 2.547395 1.796318 0.000000 C6H12O6P2 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 0 230.0081219999999 AuxInfo=1/0/N:9,10,11,12,13,14,3,4,5,6,7,8,1,2/E:(1,2,3,4)(5,6)(7,8,9,10)(11,12)(13,14)/rA:26PPOOOOOOCCCCCCHHHHHHHHHHHH/rB:;s1;s1;s2;s2;s1;s2;s3;s4s9;s5;s6s11;s7;s8s13;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5792402 0.1893864 0.1837688 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 33224 LenC2= 5744 LenP2D= 17990. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 5.78D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 176 176 176 176 176 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1368.27997543305 -1368.10323968034 0.176735752717 -1368.64038369447 -0.537144014133 -1368.63219136897 0.008192325498 -1368.68611489090 -0.053923521932 -1368.69085501281 -0.004740121908 -1368.69107321726 -0.000218204446 -1368.69110140955 -0.000028192289 -1368.69110568844 -0.000004278892 -1368.69118905920 -0.000083370765 -1368.69118930696 -0.000000247758 -1368.69118920118 0.000000105782 -1368.69118936167 -0.000000160495 -1368.69118936576 -0.000000004090 -1368.69118936623 -0.000000000462 -1368.69118936629 -0.000000000065 -1368.69118936627 0.000000000023 -1368.69118937 17 1.363501119397e+03 -5.564453789494e+03 1.667147410850e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773233. IVT= 118258 IEndB= 118258 NGot= 939524096 MDV= 806715644 LenX= 806715644 LenY= 806682803 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= 16290 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135662847. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 9.10D-15 1.23D-09 XBig12= 2.04D+02 4.47D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 9.10D-15 1.23D-09 XBig12= 6.15D+01 1.39D+00. 78 vectors produced by pass 2 Test12= 9.10D-15 1.23D-09 XBig12= 1.68D-01 7.00D-02. 78 vectors produced by pass 3 Test12= 9.10D-15 1.23D-09 XBig12= 1.46D-04 1.22D-03. 54 vectors produced by pass 4 Test12= 9.10D-15 1.23D-09 XBig12= 2.15D-08 1.91D-05. 9 vectors produced by pass 5 Test12= 9.10D-15 1.23D-09 XBig12= 2.53D-12 1.33D-07. 3 vectors produced by pass 6 Test12= 9.10D-15 1.23D-09 XBig12= 4.93D-16 2.89D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 378 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 129.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 177.862 -15.545 110.369 -0.001 0.001 100.786 259.924 -14.077 206.581 -0.006 -0.001 193.565 (Enter /mnt/data/applications/G09/g09/l716.exe) PT999.700S Sun Feb 4 19:29:47 2018 -76.44932 -76.44931 -18.78934 -18.78934 -18.78103 -18.78102 -18.77887 -18.77887 -9.96426 -9.96425 -9.96417 -9.96417 -9.95494 -9.95486 -6.41943 -6.41941 -4.63756 -4.63755 -4.63644 -4.63644 -4.63058 -4.63057 -0.97179 -0.97097 -0.92529 -0.91515 -0.90273 -0.90272 -0.70102 -0.69507 -0.67159 -0.58778 -0.57204 -0.57182 -0.54580 -0.53022 -0.45942 -0.45705 -0.45670 -0.44347 -0.43128 -0.43111 -0.40550 -0.40310 -0.40152 -0.38455 -0.37640 -0.37050 -0.36976 -0.33432 -0.32315 -0.30189 -0.29976 -0.29007 -0.28737 -0.28700 -0.27813 -0.26177 -0.25254 -0.23630 -0.23429 -0.22964 -0.21955 -0.05410 -0.05064 -0.02929 -0.01923 0.00139 0.01297 0.04504 0.04514 0.07375 0.10187 0.10268 0.10302 0.10423 0.12052 0.12208 0.12861 0.13043 0.14295 0.14777 0.15346 0.16783 0.18750 0.18981 0.19885 0.21143 0.21695 0.22319 0.24055 0.25339 0.25769 0.27034 0.27467 0.27935 0.29532 0.30269 0.31026 0.31376 0.32077 0.32942 0.33522 0.35273 0.36328 0.37035 0.38404 0.38470 0.40879 0.42184 0.42630 0.43196 0.46084 0.46190 0.48760 0.53408 0.62106 0.66777 0.68676 0.69171 0.69733 0.72914 0.76271 0.76796 0.77748 0.78037 0.79567 0.81752 0.83139 0.86832 0.88555 0.88817 0.90659 0.91590 0.93034 0.93072 0.94587 0.97939 0.98268 1.01810 1.03626 1.04915 1.05202 1.07150 1.09722 1.10668 1.14576 1.14887 1.16159 1.19816 1.23097 1.27336 1.49645 1.55254 1.56626 1.58828 1.71559 1.71625 4.61883 4.62175 4.62378 4.62769 4.71616 4.72305 6.19557 6.24357 22.42687 22.44472 22.45742 22.55832 22.55850 22.57792 41.42738 41.44070 41.44893 41.46071 41.54883 41.55007 166.54227 166.59737 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 26 P P O O O O O O C C C C C C H H H H H H H H H H H H 1.049530 1.049502 -0.512610 -0.523806 -0.512607 -0.523788 -0.520367 -0.520365 -0.334909 -0.271267 -0.334913 -0.271270 -0.282344 -0.282332 0.247751 0.238600 0.226705 0.227510 0.247752 0.238597 0.226699 0.227514 0.240843 0.214357 0.240832 0.214386 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 P P O O O O O O C C C C C C 1.049530 1.049502 -0.512610 -0.523806 -0.512607 -0.523788 -0.520367 -0.520365 0.151442 0.182948 0.151436 0.182943 0.172856 0.172886 0.00000 2.17075159e-04 3.90004322e-04 4.20002638e-01 1.77861704e+02 -1.55448818e+01 1.10369134e+02 -1.29084032e-03 1.03883665e-03 1.00786281e+02 -4.6378 0.0015 0.0023 0.0025 2.3781 3.3118 11.8812 18.8705 32.1026 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 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|A|A|A 11.7417 18.2056 32.1013 35.2856 61.6870 91.4412 104.1928 151.5507 158.6647 204.2486 230.2490 240.5131 247.3631 298.0112 298.2040 335.5102 442.6474 531.4713 545.4427 552.5951 553.6345 589.3039 592.2679 592.4996 640.3602 665.1412 666.8412 810.9907 827.1979 827.2250 862.5894 864.8817 945.2050 945.3436 963.0107 967.5828 984.1517 985.3568 1058.4361 1093.9476 1094.0188 1115.9462 1158.6207 1158.6361 1189.9978 1190.0849 1199.7406 1275.9351 1313.5379 1313.5462 1319.1722 1323.5555 1323.6000 1373.2418 1459.5821 1459.6282 1463.5479 1469.5327 1469.6368 1477.1116 2976.5653 2977.6976 3016.2727 3016.4439 3029.3353 3029.4029 3075.7425 3092.9059 3092.9316 3096.1910 3120.4918 3120.5552 6.2079 5.5549 5.7611 6.1534 3.7070 3.3102 4.6302 2.6402 2.3029 3.7306 4.7232 4.6778 3.5467 6.6955 7.6162 6.2732 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