Gaussian 09 GINC-KIMIK2063 CBGUSER 000192776 EM64L-G09RevD.01 18-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 200.15519999999992 2 1 AuxInfo=1/0/N:7,9,8,10,11,13,12,14,5,6,15,16,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1,15.2,16.2/rA:24N2N2N1N1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;s2;;s5;s5;s6;s5;s6;s7;s8;s9;s10;s1s11s13;s2s12s14;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22737.inp" -scrdir="/scratch/" chk=000192776.chk nprocshared=4 mem=3GB #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 000192776 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 2 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 3 15 4 16 6 7 9 8 10 11 17 12 18 13 19 14 20 15 21 16 22 15 23 16 24 1.112 1.4007 1.112 1.4007 1.4868 1.4071 1.4071 1.4071 1.4071 1.3924 1.0997 1.3924 1.0997 1.3924 1.0997 1.3924 1.0997 1.4156 1.0991 1.4156 1.0991 1.4156 1.0991 1.4156 1.0991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 5 5 8 5 5 11 6 6 12 5 5 13 6 6 14 7 7 15 8 8 16 9 9 15 10 10 16 1 1 11 2 2 12 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 7 9 9 8 10 10 11 17 17 12 18 18 13 19 19 14 20 20 15 21 21 16 22 22 15 23 23 16 24 24 11 13 13 12 14 14 119.9017 119.9014 120.1968 119.9019 119.9012 120.1969 120.5307 120.2609 119.207 120.5307 120.2612 119.2068 120.5307 120.2607 119.2072 120.5307 120.2605 119.2074 118.6216 120.0927 121.2857 118.6216 120.0924 121.2859 118.6216 120.093 121.2854 118.6215 120.0932 121.2853 119.2512 119.2511 121.4977 119.2513 119.2508 121.4978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A37 A38 A39 A40 3 4 3 4 1 2 1 2 15 16 15 16 23 22 23 22 -1 -1 -2 -2 179.9999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9996 180.002 179.9994 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 7 7 9 9 6 6 9 9 6 6 7 7 5 5 10 10 5 5 8 8 5 5 17 17 6 6 18 18 5 5 19 19 6 6 20 20 7 7 21 21 8 8 22 22 9 9 23 23 10 10 24 24 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 8 10 8 10 11 17 11 17 13 19 13 19 12 18 12 18 14 20 14 20 15 21 15 21 16 22 16 22 15 23 15 23 16 24 16 24 1 13 1 13 2 14 2 14 1 11 1 11 2 12 2 12 67.2348 -112.7652 -112.7653 67.2348 179.863 0.2934 -0.137 -179.7066 179.8631 0.2932 -0.1369 -179.7068 179.8631 0.2934 -0.137 -179.7066 179.8631 0.2932 -0.1369 -179.7068 0.266 -179.7544 179.8402 -0.1802 0.2661 -179.7543 179.8402 -0.1802 0.2661 -179.7546 179.8405 -0.1802 0.2661 -179.7547 179.8405 -0.1803 179.8675 -0.1326 -0.1118 179.8881 179.8675 -0.1326 -0.1119 179.8881 179.8671 -0.1328 -0.1119 179.8882 179.8671 -0.1328 -0.1118 179.8883 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 127 144 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 33256 LenC2= 5564 LenP2D= 19088. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 6.77D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00650 0.01668 0.01668 0.01682 0.01682 0.01882 0.01882 0.01925 0.01931 0.01962 0.02009 0.02016 0.02018 0.02026 0.02063 0.02063 0.02074 0.02108 0.02110 0.02110 0.02178 0.02410 0.08132 0.15430 0.15925 0.15988 0.15990 0.15994 0.16000 0.16000 0.16013 0.21925 0.22001 0.22064 0.22977 0.23466 0.24000 0.25000 0.25000 0.25000 0.25365 0.33577 0.33720 0.33720 0.33721 0.33780 0.33780 0.33781 0.33805 0.35112 0.40200 0.41269 0.41281 0.41636 0.43773 0.43774 0.43908 0.44637 0.45426 0.45437 0.45499 0.45950 0.46896 0.47919 1.26639 1.65186 RFO step: Lambda=-5.75165971D-07. 1 2 3 0.00075808 0.00000154 0.00000000 0.00000138 0.00000009 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2.18320 2.62401 2.18320 2.62401 2.81741 2.70062 2.70061 2.70062 2.70061 2.64911 2.06733 2.64911 2.06733 2.64911 2.06733 2.64911 2.06733 2.69649 2.06787 2.69649 2.06787 2.69649 2.06786 2.69648 2.06787 2.10242 2.10242 2.07835 2.10242 2.10242 2.07835 2.11727 2.10428 2.06098 2.11728 2.10428 2.06097 2.11727 2.10428 2.06098 2.11726 2.10428 2.06098 2.05526 2.11275 2.11515 2.05526 2.11275 2.11516 2.05526 2.11275 2.11515 2.05527 2.11275 2.11514 2.07012 2.07014 2.14292 2.07011 2.07015 2.14293 3.14212 3.14377 3.14426 3.14081 0.59812 -2.54347 -2.54345 0.59815 3.13806 0.03617 -0.00355 -3.10544 3.13800 0.03614 -0.00357 -3.10544 3.13804 0.03616 -0.00356 -3.10544 3.13802 0.03615 -0.00356 -3.10544 0.00675 -3.12761 3.10960 -0.02476 0.00680 -3.12760 3.10964 -0.02476 0.00691 -3.12759 3.10973 -0.02477 0.00685 -3.12760 3.10968 -0.02477 3.13828 -0.00323 -0.01056 3.13112 3.13824 -0.00333 -0.01056 3.13106 3.13814 -0.00353 -0.01055 3.13096 3.13819 -0.00343 -0.01056 3.13101 -0.00012 0.00002 -0.00012 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00002 -0.00001 0.00002 0.00002 -0.00004 0.00002 -0.00004 -0.00019 -0.00020 0.00006 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00016 -0.00005 0.00016 -0.00005 0.00014 0.00009 0.00009 0.00008 0.00009 -0.00016 -0.00003 -0.00016 -0.00003 -0.00016 -0.00003 -0.00016 -0.00003 0.00004 0.00001 0.00004 0.00001 0.00004 0.00001 0.00004 0.00001 0.00014 0.00014 -0.00028 0.00014 0.00014 -0.00028 0.00015 0.00018 -0.00034 0.00015 0.00018 -0.00033 0.00015 0.00018 -0.00034 0.00016 0.00018 -0.00034 0.00008 0.00013 -0.00021 0.00008 0.00013 -0.00022 0.00008 0.00013 -0.00021 0.00007 0.00013 -0.00021 0.00009 0.00009 -0.00018 0.00011 0.00007 -0.00018 -0.00041 -0.00183 -0.00251 0.00076 -0.00083 -0.00084 -0.00085 -0.00086 0.00020 0.00039 0.00022 0.00041 0.00025 0.00042 0.00023 0.00040 0.00021 0.00040 0.00022 0.00041 0.00023 0.00041 0.00022 0.00041 -0.00035 -0.00018 -0.00053 -0.00036 -0.00041 -0.00019 -0.00058 -0.00036 -0.00050 -0.00020 -0.00066 -0.00036 -0.00045 -0.00019 -0.00062 -0.00036 0.00015 0.00007 -0.00002 -0.00010 0.00019 0.00017 -0.00002 -0.00004 0.00028 0.00036 -0.00002 0.00005 0.00023 0.00026 -0.00002 0.00000 -0.00021 0.00007 -0.00021 0.00007 -0.00013 -0.00009 -0.00009 -0.00009 -0.00009 0.00018 0.00002 0.00019 0.00002 0.00019 0.00002 0.00018 0.00002 -0.00007 -0.00001 -0.00007 -0.00001 -0.00007 -0.00001 -0.00007 -0.00001 -0.00016 -0.00016 0.00031 -0.00016 -0.00016 0.00031 -0.00017 -0.00023 0.00040 -0.00018 -0.00023 0.00041 -0.00017 -0.00023 0.00041 -0.00017 -0.00023 0.00040 -0.00011 -0.00016 0.00027 -0.00010 -0.00016 0.00027 -0.00010 -0.00016 0.00027 -0.00011 -0.00016 0.00027 -0.00013 -0.00011 0.00024 -0.00011 -0.00013 0.00024 -0.00034 -0.00114 -0.00142 0.00039 0.00075 0.00074 0.00073 0.00073 -0.00029 -0.00041 -0.00027 -0.00040 -0.00026 -0.00040 -0.00027 -0.00041 -0.00028 -0.00041 -0.00027 -0.00040 -0.00027 -0.00040 -0.00027 -0.00041 0.00056 0.00033 0.00067 0.00044 0.00053 0.00032 0.00064 0.00044 0.00048 0.00032 0.00060 0.00044 0.00051 0.00032 0.00063 0.00044 -0.00029 -0.00034 -0.00006 -0.00011 -0.00026 -0.00028 -0.00006 -0.00008 -0.00023 -0.00018 -0.00006 -0.00002 -0.00025 -0.00024 -0.00006 -0.00005 -0.00005 0.00002 -0.00005 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00003 0.00000 0.00003 0.00000 0.00003 0.00000 0.00002 0.00000 -0.00003 0.00000 -0.00004 0.00000 -0.00003 0.00000 -0.00003 0.00000 -0.00002 -0.00002 0.00004 -0.00002 -0.00002 0.00004 -0.00002 -0.00005 0.00007 -0.00003 -0.00005 0.00008 -0.00002 -0.00005 0.00007 -0.00001 -0.00005 0.00006 -0.00003 -0.00003 0.00006 -0.00002 -0.00003 0.00005 -0.00002 -0.00003 0.00006 -0.00004 -0.00003 0.00007 -0.00004 -0.00002 0.00006 0.00000 -0.00006 0.00006 -0.00075 -0.00298 -0.00393 0.00115 -0.00008 -0.00009 -0.00012 -0.00013 -0.00009 -0.00002 -0.00006 0.00001 -0.00001 0.00003 -0.00004 0.00000 -0.00006 0.00000 -0.00005 0.00001 -0.00004 0.00001 -0.00005 0.00000 0.00020 0.00014 0.00014 0.00007 0.00012 0.00013 0.00007 0.00008 -0.00002 0.00012 -0.00006 0.00008 0.00006 0.00013 0.00001 0.00008 -0.00014 -0.00027 -0.00008 -0.00021 -0.00007 -0.00011 -0.00008 -0.00012 0.00005 0.00018 -0.00009 0.00004 -0.00002 0.00002 -0.00009 -0.00005 2.18315 2.62403 2.18315 2.62403 2.81742 2.70061 2.70061 2.70061 2.70061 2.64914 2.06733 2.64914 2.06733 2.64914 2.06733 2.64914 2.06733 2.69646 2.06787 2.69645 2.06787 2.69645 2.06786 2.69646 2.06787 2.10240 2.10240 2.07838 2.10240 2.10240 2.07838 2.11725 2.10423 2.06104 2.11725 2.10423 2.06105 2.11725 2.10423 2.06105 2.11725 2.10423 2.06104 2.05524 2.11272 2.11521 2.05524 2.11272 2.11521 2.05524 2.11271 2.11521 2.05523 2.11272 2.11521 2.07008 2.07012 2.14298 2.07011 2.07009 2.14299 3.14137 3.14079 3.14033 3.14196 0.59804 -2.54356 -2.54357 0.59802 3.13797 0.03615 -0.00361 -3.10543 3.13800 0.03616 -0.00361 -3.10544 3.13798 0.03616 -0.00361 -3.10543 3.13799 0.03616 -0.00361 -3.10544 0.00696 -3.12746 3.10973 -0.02469 0.00693 -3.12746 3.10971 -0.02468 0.00689 -3.12747 3.10967 -0.02469 0.00691 -3.12747 3.10969 -0.02469 3.13814 -0.00350 -0.01064 3.13091 3.13816 -0.00345 -0.01064 3.13094 3.13819 -0.00336 -0.01064 3.13099 3.13817 -0.00340 -0.01064 3.13096 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000196 0.000032 0.004330 0.000758 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.174091e-06 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 2 2 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 3 15 4 16 6 7 9 8 10 11 17 12 18 13 19 14 20 15 21 16 22 15 23 16 24 1.1553 1.3886 1.1553 1.3886 1.4909 1.4291 1.4291 1.4291 1.4291 1.4018 1.094 1.4018 1.094 1.4018 1.094 1.4019 1.094 1.4269 1.0943 1.4269 1.0943 1.4269 1.0943 1.4269 1.0943 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 5 5 8 5 5 11 6 6 12 5 5 13 6 6 14 7 7 15 8 8 16 9 9 15 10 10 16 1 1 11 2 2 12 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 7 9 9 8 10 10 11 17 17 12 18 18 13 19 19 14 20 20 15 21 21 16 22 22 15 23 23 16 24 24 11 13 13 12 14 14 120.4599 120.4597 119.0804 120.4598 120.4597 119.0804 121.3107 120.5664 118.0853 121.311 120.5664 118.0849 121.3107 120.5664 118.0852 121.3103 120.5663 118.0857 117.758 121.0516 121.1891 117.7575 121.0517 121.1895 117.7579 121.0514 121.1894 117.7583 121.0517 121.1888 118.6093 118.6102 122.7805 118.6084 118.611 122.7806 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A37 A38 A39 3 4 3 1 2 1 15 16 15 23 22 23 -1 -1 -2 180.0302 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002 180.1248 180.1528 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 7 7 9 9 6 6 9 9 6 6 7 7 5 5 10 10 5 5 8 8 5 5 17 17 6 6 18 18 5 5 19 19 6 6 20 20 7 7 21 21 8 8 22 22 9 9 23 23 10 10 24 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 8 10 8 10 11 17 11 17 13 19 13 19 12 18 12 18 14 20 14 20 15 21 15 21 16 22 16 22 15 23 15 23 16 24 16 24 1 13 1 13 2 14 2 14 1 11 1 11 2 12 2 34.2697 -145.7299 -145.7291 34.2713 179.7975 2.0724 -0.2036 -177.9288 179.7944 2.0705 -0.2044 -177.9283 179.7965 2.0719 -0.2039 -177.9285 179.7955 2.0711 -0.2041 -177.9285 0.3868 -179.1987 178.1667 -1.4188 0.3899 -179.1981 178.1693 -1.4187 0.3957 -179.198 178.1744 -1.4193 0.3925 -179.1982 178.1717 -1.419 179.8103 -0.1849 -0.6048 179.4 179.8076 -0.1911 -0.605 179.3963 179.8023 -0.2025 -0.6046 179.3906 179.8051 -0.1962 -0.6048 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.15519999999992 AuxInfo=1/0/N:7,9,8,10,11,13,12,14,5,6,15,16,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1,15.2,16.2/rA:24N2N2N1N1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;s2;;s5;s5;s6;s5;s6;s7;s8;s9;s10;s1s11s13;s2s12s14;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.859343 0.000000 1.111964 10.971307 0.000000 10.971307 1.111964 12.083271 0.000000 4.186272 5.673071 5.298236 6.785035 0.000000 5.673072 4.186271 6.785036 5.298235 1.486800 0.000000 3.692129 6.490198 4.755866 7.585225 1.407113 2.505278 0.000000 6.490201 3.692131 7.585225 4.755865 2.505279 1.407111 3.189807 0.000000 3.692127 6.490189 4.755862 7.585218 1.407117 2.505278 2.439608 3.532406 0.000000 6.490188 3.692125 7.585219 4.755861 2.505277 1.407119 3.532404 2.439608 3.189798 0.000000 2.429780 7.864484 3.434206 8.964350 2.430954 3.787650 1.392442 4.493345 2.822265 4.744374 0.000000 7.864488 2.429779 8.964352 3.434203 3.787652 2.430953 4.493347 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 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0.15202 1.17440 0.81402 0.76283 0.57785 0.94133 0.87109 0.79292 0.11101 0.11557 0.15203 1.17440 0.81402 0.76283 0.57785 0.94133 0.87107 0.79294 0.11102 0.11557 0.15202 1.17428 0.81415 0.76872 0.28331 0.71606 0.96307 0.93775 -0.03699 -0.11263 0.06109 1.17428 0.81415 0.76872 0.28331 0.71605 0.96307 0.93775 -0.03699 -0.11259 0.06106 0.50326 0.19867 0.50326 0.19867 0.50326 0.19867 0.50326 0.19867 0.49975 0.19146 0.49975 0.19146 0.49975 0.19145 0.49975 0.19145 0.0001 -0.0004 -0.0001 0.0004 67.1361 -67.7298 -79.3189 -0.0036 -0.0050 -0.0005 93.7736 -41.0923 -52.6814 -0.0036 -0.0050 -0.0005 0.0017 0.0089 0.0029 0.0022 -0.0014 0.0011 -0.0035 0.0012 -0.0010 32.9531 -2428.6607 -370.4240 -237.3451 -0.0066 -0.0108 0.0596 0.0060 0.0918 -0.0003 -889.5654 -939.8384 -76.5226 -0.0016 0.0265 0.0216 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.15519999999992 AuxInfo=1/0/N:7,9,8,10,11,13,12,14,5,6,15,16,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1,15.2,16.2/rA:24N2N2N1N1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;s2;;s5;s5;s6;s5;s6;s7;s8;s9;s10;s1s11s13;s2s12s14;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.886873 0.000000 1.155299 11.042169 0.000000 11.042170 1.155300 12.197467 0.000000 4.197981 5.688891 5.353278 6.844189 0.000000 5.688892 4.197981 6.844189 5.353278 1.490911 0.000000 3.685487 6.530587 4.789765 7.668505 1.429104 2.534832 0.000000 6.530599 3.685477 7.667943 4.790561 2.534832 1.429106 3.028122 0.000000 3.685494 6.530589 4.790099 7.667981 1.429104 2.534829 2.463733 3.766388 0.000000 6.530578 3.685503 7.668543 4.789303 2.534829 1.429103 3.766390 2.463734 3.028122 0.000000 2.421096 7.914802 3.461502 9.057609 2.467743 3.827842 1.401850 4.403515 2.852675 4.947741 0.000000 7.914813 2.421087 9.057126 3.462625 3.827845 2.467748 4.403519 1.401849 4.947741 2.852684 5.791492 0.000000 2.421107 7.914804 3.461967 9.057160 2.467744 3.827841 2.852677 4.947733 1.401850 4.403524 2.505391 6.221292 0.000000 7.914794 2.421116 9.057643 3.460845 3.827838 2.467739 4.947734 2.852669 4.403521 1.401850 6.221292 2.505392 5.791500 0.000000 1.388564 8.498309 2.543861 9.653606 2.809417 4.300328 2.421682 5.173594 2.421680 5.173579 1.426920 6.547438 1.426920 6.547425 0.000000 8.498308 1.388565 9.653604 2.543863 4.300326 2.809416 5.173587 2.421676 5.173583 2.421684 6.547431 1.426922 6.547429 1.426918 7.109744 0.000000 4.562298 6.277899 5.603194 7.372189 2.197555 2.762914 1.093984 2.776701 3.461377 4.065421 2.146154 4.052171 3.946287 5.036385 3.409706 4.999969 0.000000 6.277919 4.562286 7.371151 5.604394 2.762915 2.197557 2.776699 1.093984 4.065419 3.461378 4.052164 2.146150 5.036383 3.946280 4.999980 3.409700 2.318088 0.000000 4.562311 6.277900 5.603674 7.371236 2.197555 2.762909 3.461377 4.065419 1.093984 2.776698 3.946285 5.036395 2.146154 4.052174 3.409706 4.999961 4.377763 4.568123 0.000000 6.277878 4.562324 7.372273 5.602475 2.762907 2.197553 4.065420 3.461378 2.776699 1.093984 5.036396 3.946294 4.052180 2.146159 4.999952 3.409710 4.568123 4.377763 2.318084 0.000000 2.673529 8.649501 3.463398 9.771637 3.463679 4.711786 2.178327 5.082299 3.946828 5.893507 1.094268 6.441706 3.494733 7.108330 2.202440 7.315059 2.481582 4.564184 5.040445 6.039874 0.000000 8.649515 2.673521 9.770847 3.465369 4.711787 3.463684 5.082301 2.178328 5.893504 3.946838 6.441704 1.094268 7.108326 3.494737 7.315066 2.202446 4.564192 2.481576 6.039870 5.040454 6.971782 0.000000 2.673553 8.649499 3.464205 9.770905 3.463676 4.711780 3.946828 5.893494 2.178324 5.082305 3.494733 7.108326 1.094266 6.441715 2.202442 7.315050 5.040445 6.039855 2.481577 4.564201 4.396860 8.025453 0.000000 8.649492 2.673557 9.771700 3.462231 4.711783 3.463676 5.893501 3.946822 5.082309 2.178328 7.108334 3.494732 6.441724 1.094268 7.315052 2.202435 6.039863 5.040439 4.564201 2.481590 8.025467 4.396860 6.971804 0.000000 2.7031088 0.1936586 0.1828876 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= 169 169 169 169 169 MxSgAt= 24 MxSgA2= 24. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 33256 LenC2= 5554 LenP2D= 19029. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 6.32D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 169 169 169 169 169 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -679.201061580428 -676.820978106137 2.380083474290 -679.022797025089 -2.201818918952 -679.328332265153 -0.305535240064 -679.442732748134 -0.114400482981 -679.468510752327 -0.025778004193 -679.470582116382 -0.002071364054 -679.470812863703 -0.000230747322 -679.470821374989 -0.000008511286 -679.470890653204 -0.000069278215 -679.470890468606 0.000000184599 -679.470890774989 -0.000000306383 -679.470890852533 -0.000000077544 -679.470890871364 -0.000000018831 -679.470890874681 -0.000000003317 -679.470890875106 -0.000000000425 -679.470890875105 0.000000000001 -679.470890875 17 6.767295150699e+02 -3.340387696998e+03 1.087974449451e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199842. IVT= 113638 IEndB= 113638 NGot= 402653184 MDV= 281225871 LenX= 281225871 LenY= 281194454 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.01275077e-05 -1.61467249e-04 -4.78033524e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.110619283 0.000003752 0.000003663 0.110619051 -0.000001542 -0.000004201 0.106223344 -0.000002821 -0.000004676 -0.106223299 0.000002366 0.000004017 -0.009235920 -0.000001097 -0.000001347 0.009236155 -0.000003447 0.000002246 -0.004354109 0.011949982 0.005342187 0.004352363 0.011949867 -0.005343732 -0.004358504 -0.011947706 -0.005340623 0.004359237 -0.011946687 0.005341020 0.012982608 0.012748854 0.008475606 -0.012979352 0.012750718 -0.008477706 0.012984186 -0.012748845 -0.008474924 -0.012985926 -0.012745695 0.008474971 0.002696473 -0.000001412 0.000000129 -0.002696899 -0.000004048 0.000002555 0.002668667 -0.002458631 -0.001382026 -0.002668466 -0.002458566 0.001382292 0.002669002 0.002458377 0.001381462 -0.002669149 0.002458172 -0.001381527 -0.000702368 -0.002359697 -0.001423085 0.000702041 -0.002359998 0.001423588 -0.000702243 0.002359269 0.001422775 0.000702392 0.002358833 -0.001422662 0.110619283 0.026270652 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -679.484633851758 -679.485338496340 -0.000704644582 -679.485350402491 -0.000011906151 -679.485356065614 -0.000005663122 -679.485360257366 -0.000004191753 -679.485312076308 0.000048181059 -679.485311675332 0.000000400976 -679.485312145057 -0.000000469725 -679.485312137635 0.000000007422 -679.485312159061 -0.000000021426 -679.485312159447 -0.000000000385 -679.485312159508 -0.000000000062 -679.485312159527 -0.000000000018 -679.485312160 13 6.761284993825e+02 -3.325927808770e+03 1.081160945907e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199842. IVT= 113638 IEndB= 113638 NGot= 402653184 MDV= 281225871 LenX= 281225871 LenY= 281194454 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= 15576 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.468336 -14.468336 -14.450825 -14.450825 -10.286854 -10.286848 -10.230590 -10.230457 -10.223397 -10.223390 -10.223375 -10.223361 -10.206879 -10.206875 -10.206866 -10.206847 -1.374211 -1.374208 -1.127353 -1.125104 -1.072091 -1.039258 -0.989275 -0.983927 -0.965986 -0.902533 -0.874101 -0.852398 -0.823034 -0.806231 -0.767890 -0.765130 -0.759091 -0.759040 -0.751933 -0.709519 -0.707371 -0.705767 -0.691976 -0.690232 -0.689833 -0.680713 -0.671989 -0.659242 -0.637756 -0.623681 -0.617333 -0.614573 -0.596595 -0.565433 -0.529935 -0.528853 -0.521941 -0.431897 -0.416368 -0.415905 -0.409986 -0.338121 -0.333212 -0.332849 -0.293455 -0.219598 -0.215683 -0.208745 -0.181756 -0.169304 -0.158794 -0.135782 -0.131549 -0.130808 -0.120917 -0.119035 -0.110911 -0.096439 -0.077810 -0.077785 -0.057834 -0.056490 -0.050948 -0.024303 -0.010680 -0.001819 -0.001684 0.007799 0.013157 0.021930 0.032922 0.039437 0.054165 0.060588 0.064200 0.074688 0.074937 0.081970 0.082509 0.089278 0.091763 0.095913 0.098693 0.102149 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 1.15959 0.83042 0.90277 0.55154 1.04120 0.96014 0.97587 -0.05938 0.31301 0.29216 1.15959 0.83042 0.90277 0.55154 1.04120 0.96014 0.97586 -0.05938 0.31301 0.29216 1.16091 0.82897 1.00863 0.90378 0.99370 0.71807 0.82429 0.08867 0.11457 0.14302 1.16091 0.82897 1.00863 0.90378 0.99370 0.71807 0.82428 0.08867 0.11457 0.14302 1.17443 0.81380 0.76349 0.48334 0.91410 0.91411 0.74457 -0.13647 -0.21543 0.16150 1.17443 0.81380 0.76349 0.48334 0.91410 0.91410 0.74458 -0.13647 -0.21540 0.16147 1.17439 0.81399 0.75727 0.58444 0.92040 0.92813 0.76126 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H H H 0.032664 0.032665 0.215381 0.215380 0.382563 0.382562 -0.312493 -0.312495 -0.312488 -0.312486 -0.324840 -0.324941 -0.324881 -0.324779 0.435696 0.435697 0.292813 0.292797 0.292802 0.292818 0.311390 0.311400 0.311394 0.311383 2.00000 2.89129319e-05 -2.70064450e-04 -1.03818396e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0001 -0.0007 -0.0003 0.0007 66.5861 -60.9087 -86.4002 -0.0010 -0.0045 -0.0011 93.4937 -34.0011 -59.4926 -0.0010 -0.0045 -0.0011 0.0013 0.0134 0.0042 0.0014 -0.0077 -0.0051 -0.0026 0.0063 -0.0023 21.9656 -2515.5308 -426.3287 -137.3050 -0.1221 0.0881 -0.0688 0.0049 0.1448 0.0077 -874.9585 -995.0827 -104.7542 -0.0050 0.0521 -0.0108 0 -679.4853122 7.81E-9 5.469E-5 69.5102427,-25.278975,-44.2312678,-0.0007068,-0.0033104,-0.0008342 C01 [X(C12H8N4)] -0.0000029 -0.0000358 -0.0000102 @ 0.000142053 0.000101973 -0.000182646 -0.000142716 -0.000156193 0.000112160 -0.000118752 -0.000052922 0.000097998 0.000120161 0.000073354 -0.000056781 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AuxInfo=1/0/N:7,9,8,10,11,13,12,14,5,6,15,16,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1,15.2,16.2/rA:24N2N2N1N1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;s2;;s5;s5;s6;s5;s6;s7;s8;s9;s10;s1s11s13;s2s12s14;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000192776 EM64L-G09RevD.01 18-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C12H8N4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 200.15519999999992 2 1 AuxInfo=1/0/N:7,9,8,10,11,13,12,14,5,6,15,16,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1,15.2,16.2/rA:24N2N2N1N1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;s2;;s5;s5;s6;s5;s6;s7;s8;s9;s10;s1s11s13;s2s12s14;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23272.inp" -scrdir="/scratch/" chk=000192776-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000192776 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000183 0.000055 0.003134 0.000707 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.465328e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 889.1530503763 176 416 176 53 53 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.15519999999992 AuxInfo=1/0/N:7,9,8,10,11,13,12,14,5,6,15,16,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1,15.2,16.2/rA:24N2N2N1N1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;s2;;s5;s5;s6;s5;s6;s7;s8;s9;s10;s1s11s13;s2s12s14;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.886873 0.000000 1.155299 11.042169 0.000000 11.042170 1.155300 12.197467 0.000000 4.197981 5.688892 5.353277 6.844189 0.000000 5.688892 4.197981 6.844188 5.353278 1.490911 0.000000 3.685487 6.530588 4.789764 7.668506 1.429104 2.534832 0.000000 6.530599 3.685478 7.667942 4.790561 2.534832 1.429105 3.028122 0.000000 3.685494 6.530589 4.790098 7.667980 1.429103 2.534829 2.463732 3.766387 0.000000 6.530578 3.685503 7.668542 4.789303 2.534829 1.429103 3.766390 2.463733 3.028122 0.000000 2.421095 7.914803 3.461502 9.057610 2.467743 3.827842 1.401850 4.403516 2.852675 4.947741 0.000000 7.914814 2.421087 9.057126 3.462625 3.827846 2.467749 4.403519 1.401850 4.947741 2.852685 5.791492 0.000000 2.421108 7.914805 3.461967 9.057160 2.467744 3.827841 2.852677 4.947734 1.401851 4.403524 2.505391 6.221293 0.000000 7.914794 2.421116 9.057642 3.460845 3.827838 2.467739 4.947734 2.852669 4.403521 1.401851 6.221292 2.505392 5.791501 0.000000 1.388564 8.498309 2.543861 9.653606 2.809417 4.300328 2.421681 5.173593 2.421680 5.173579 1.426920 6.547439 1.426920 6.547425 0.000000 8.498308 1.388565 9.653604 2.543863 4.300327 2.809416 5.173587 2.421676 5.173583 2.421684 6.547432 1.426922 6.547430 1.426918 7.109744 0.000000 4.562298 6.277899 5.603193 7.372189 2.197555 2.762914 1.093984 2.776701 3.461377 4.065421 2.146154 4.052171 3.946287 5.036385 3.409706 4.999969 0.000000 6.277919 4.562286 7.371150 5.604395 2.762915 2.197557 2.776699 1.093984 4.065418 3.461378 4.052165 2.146150 5.036383 3.946280 4.999980 3.409700 2.318088 0.000000 4.562312 6.277900 5.603674 7.371236 2.197555 2.762909 3.461378 4.065419 1.093985 2.776698 3.946286 5.036396 2.146155 4.052175 3.409707 4.999961 4.377763 4.568123 0.000000 6.277879 4.562324 7.372272 5.602476 2.762907 2.197553 4.065420 3.461377 2.776699 1.093984 5.036396 3.946295 4.052180 2.146159 4.999951 3.409711 4.568123 4.377762 2.318083 0.000000 2.673529 8.649501 3.463398 9.771637 3.463678 4.711785 2.178326 5.082299 3.946827 5.893507 1.094267 6.441706 3.494733 7.108330 2.202440 7.315059 2.481581 4.564184 5.040445 6.039873 0.000000 8.649514 2.673522 9.770846 3.465369 4.711787 3.463683 5.082301 2.178327 5.893503 3.946837 6.441704 1.094267 7.108326 3.494737 7.315065 2.202446 4.564191 2.481576 6.039869 5.040454 6.971782 0.000000 2.673553 8.649500 3.464205 9.770905 3.463676 4.711780 3.946828 5.893494 2.178324 5.082305 3.494733 7.108326 1.094265 6.441715 2.202442 7.315051 5.040444 6.039854 2.481578 4.564201 4.396860 8.025452 0.000000 8.649492 2.673556 9.771699 3.462230 4.711784 3.463676 5.893502 3.946822 5.082309 2.178328 7.108335 3.494732 6.441724 1.094267 7.315052 2.202435 6.039863 5.040439 4.564201 2.481590 8.025466 4.396860 6.971805 0.000000 C12H8N4(2+) 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 0 200.15519999999992 AuxInfo=1/0/N:7,9,8,10,11,13,12,14,5,6,15,16,3,4,1,2/E:(1,2,3,4)(5,6,7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.1,14.1,15.2,16.2/rA:24N2N2N1N1C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;s2;;s5;s5;s6;s5;s6;s7;s8;s9;s10;s1s11s13;s2s12s14;s7;s8;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 2.7031088 0.1936586 0.1828876 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= 6328 NPrTT= 33256 LenC2= 5554 LenP2D= 19029. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 6.32D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 169 169 169 169 169 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -679.214134468797 -678.839947386404 0.374187082393 -679.170211698203 -0.330264311799 -678.425956606992 0.744255091211 -679.440057210237 -1.014100603246 -679.473072802639 -0.033015592402 -679.484824913922 -0.011752111283 -679.485247606522 -0.000422692600 -679.485336370030 -0.000088763508 -679.485353193350 -0.000016823321 -679.485360359885 -0.000007166534 -679.485312084695 0.000048275190 -679.485311959281 0.000000125414 -679.485312117302 -0.000000158021 -679.485312144258 -0.000000026956 -679.485312158205 -0.000000013946 -679.485312160014 -0.000000001809 -679.485312160101 -0.000000000087 -679.485312160081 0.000000000020 -679.485312160 19 6.761285023271e+02 -3.325927813869e+03 1.081160949006e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200130. IVT= 113926 IEndB= 113926 NGot= 402653184 MDV= 281225583 LenX= 281225583 LenY= 281194166 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652764 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124093514. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 8.69D-15 1.33D-09 XBig12= 2.05D+03 4.16D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 8.69D-15 1.33D-09 XBig12= 7.22D+02 8.78D+00. 72 vectors produced by pass 2 Test12= 8.69D-15 1.33D-09 XBig12= 3.14D+00 2.46D-01. 72 vectors produced by pass 3 Test12= 8.69D-15 1.33D-09 XBig12= 2.09D-03 1.18D-02. 62 vectors produced by pass 4 Test12= 8.69D-15 1.33D-09 XBig12= 1.13D-06 1.29D-04. 13 vectors produced by pass 5 Test12= 8.69D-15 1.33D-09 XBig12= 3.29D-10 2.77D-06. 1 vectors produced by pass 6 Test12= 8.69D-15 1.33D-09 XBig12= 3.31D-14 2.12D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 364 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 390.703 0.030 124.482 -0.049 -0.003 61.053 954.950 0.150 280.025 -0.210 -0.008 98.477 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1061.800S 2017-10-18T17:19:53.000+02:00 -14.46834 -14.46834 -14.45082 -14.45082 -10.28685 -10.28685 -10.23059 -10.23046 -10.22340 -10.22339 -10.22337 -10.22336 -10.20688 -10.20687 -10.20687 -10.20685 -1.37421 -1.37421 -1.12735 -1.12510 -1.07209 -1.03926 -0.98927 -0.98393 -0.96599 -0.90253 -0.87410 -0.85240 -0.82303 -0.80623 -0.76789 -0.76513 -0.75909 -0.75904 -0.75193 -0.70952 -0.70737 -0.70577 -0.69198 -0.69023 -0.68983 -0.68071 -0.67199 -0.65924 -0.63776 -0.62368 -0.61733 -0.61457 -0.59660 -0.56543 -0.52993 -0.52885 -0.52194 -0.43190 -0.41637 -0.41590 -0.40999 -0.33812 -0.33321 -0.33285 -0.29346 -0.21960 -0.21568 -0.20874 -0.18176 -0.16930 -0.15879 -0.13578 -0.13155 -0.13081 -0.12092 -0.11903 -0.11091 -0.09644 -0.07781 -0.07779 -0.05783 -0.05649 -0.05095 -0.02430 -0.01068 -0.00182 -0.00168 0.00780 0.01316 0.02193 0.03292 0.03944 0.05416 0.06059 0.06420 0.07469 0.07494 0.08197 0.08251 0.08928 0.09176 0.09591 0.09869 0.10215 0.10994 0.11704 0.13881 0.14112 0.15608 0.15912 0.16165 0.16761 0.17882 0.18767 0.19537 0.19831 0.19970 0.20105 0.20743 0.21576 0.23658 0.25048 0.28483 0.30373 0.31323 0.32851 0.33433 0.33630 0.34403 0.35663 0.36012 0.36381 0.37522 0.43718 0.47322 0.47822 0.49153 0.49398 0.50658 0.53462 0.57479 0.61893 0.64771 0.65369 0.68714 0.70990 0.72139 0.72513 0.73159 0.76203 0.77391 0.88957 0.90338 0.91919 0.94164 0.94828 0.96546 1.00441 1.07089 1.07239 1.07792 1.08966 1.17989 1.19350 21.94069 22.10463 22.20961 22.25935 22.26611 22.27037 22.30116 22.39676 22.40681 22.40860 22.45498 22.47435 30.92255 30.92536 31.19401 31.19515 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 N N N N C C C C C C C C C C C C H H H H H H H H 0.032665 0.032665 0.215381 0.215380 0.382563 0.382563 -0.312493 -0.312495 -0.312488 -0.312486 -0.324841 -0.324942 -0.324882 -0.324780 0.435696 0.435697 0.292813 0.292797 0.292801 0.292818 0.311390 0.311400 0.311394 0.311383 2.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 N N N N C C C C C C C C C C C C 0.032665 0.032665 0.215381 0.215380 0.382563 0.382563 -0.019680 -0.019698 -0.019687 -0.019668 -0.013451 -0.013541 -0.013487 -0.013397 0.435696 0.435697 2.00000 -1.06125370e-06 -3.20834414e-05 -1.14742353e-05 3.90702882e+02 2.99766882e-02 1.24481730e+02 -4.94575261e-02 -2.80573424e-03 6.10528965e+01 -5.9884 -1.9671 -0.0004 0.0003 0.0008 6.6275 41.4209 66.8685 67.4598 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 41.4206 66.8685 67.4597 110.6915 152.3060 184.6198 200.6472 232.7515 287.6964 367.9195 386.6847 393.1583 456.2351 456.5687 503.5098 542.0429 546.0264 554.4776 566.1256 594.4797 628.9243 637.7950 706.5342 738.1161 750.2541 788.9214 831.2367 835.0685 838.5395 874.7222 981.0917 982.7409 984.3443 986.5919 988.2597 997.1912 1013.4466 1139.4352 1142.5856 1144.4759 1146.3021 1213.5079 1228.9172 1287.5138 1313.2784 1320.2216 1353.3440 1377.7125 1423.6339 1425.0658 1452.4881 1480.1539 1521.9803 1542.1565 1586.1159 1592.6265 2112.9305 2118.0704 3164.9078 3165.5917 3167.4091 3167.9155 3181.6861 3182.7438 3184.2670 3185.8048 9.9912 3.7116 8.5650 8.9442 9.3256 7.2869 6.2285 9.9136 6.4220 5.1043 2.8179 2.8232 9.2359 5.4642 5.7270 7.9725 6.8740 4.7663 3.2420 6.5195 7.2311 7.5506 3.9239 3.3016 6.7507 6.4971 1.2488 1.2550 1.4346 1.7266 1.3448 4.4007 1.3719 1.5314 1.4377 2.9718 2.6939 1.5649 1.3456 3.7652 3.7319 1.1689 1.2067 3.3126 1.4256 1.2840 2.6787 8.6138 4.0651 3.0550 1.9070 2.3618 5.6188 7.0600 5.7209 5.4844 13.8664 13.8907 1.0903 1.0909 1.0897 1.0907 1.0986 1.0983 1.1000 1.0999 0.0101 0.0098 0.0230 0.0646 0.1275 0.1463 0.1477 0.3164 0.3132 0.4071 0.2483 0.2571 1.1327 0.6711 0.8554 1.3801 1.2075 0.8634 0.6122 1.3575 1.6852 1.8097 1.1541 1.0598 2.2388 2.3825 0.5084 0.5156 0.5943 0.7783 0.7627 2.5041 0.7832 0.8783 0.8273 1.7411 1.6302 1.1971 1.0350 2.9057 2.8892 1.0142 1.0737 3.2354 1.4486 1.3186 2.8907 9.6330 4.8542 3.6554 2.3704 3.0486 7.6685 9.8926 8.4797 8.1961 36.4742 36.7160 6.4348 6.4411 6.4413 6.4492 6.5524 6.5552 6.5715 6.5773 0.9250 0.0000 0.1026 0.0514 0.0095 0.9212 0.2872 0.0000 0.0159 2.6262 0.1427 0.0000 7.5478 10.4195 1.2762 1.6192 2.7310 26.0491 5.0475 0.0000 0.3984 0.0092 0.9984 0.6334 17.1201 0.0000 0.0065 0.0104 150.5097 14.0548 2.1442 14.2588 0.2149 0.0038 0.0000 0.0000 0.5292 8.8043 0.3475 328.4384 0.0001 0.0157 0.0000 0.0000 0.9053 0.0226 1.2794 2.2989 87.0338 8.2208 11.1906 0.0000 3.9410 0.0128 521.0838 0.0000 787.7517 0.0006 0.1009 2.6070 2.1343 0.0000 2.9685 27.2189 8.1960 0.0000 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 -0.02 0.23 0.00 0.02 0.23 0.00 -0.04 0.42 0.00 0.04 0.42 0.00 0.01 -0.23 0.00 -0.01 -0.23 -0.03 0.02 -0.19 -0.03 -0.02 -0.19 0.03 0.02 -0.19 0.03 -0.02 -0.19 -0.03 0.01 -0.06 -0.03 -0.01 -0.06 0.03 0.01 -0.06 0.03 -0.01 -0.06 0.00 0.01 0.02 0.00 -0.01 0.02 -0.06 0.02 -0.24 -0.06 -0.02 -0.24 0.06 0.02 -0.24 0.06 -0.02 -0.24 -0.06 0.01 -0.01 -0.06 -0.01 -0.01 0.06 0.01 -0.01 0.06 -0.01 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.05 0.16 0.01 -0.05 -0.16 -0.01 0.05 -0.16 0.01 0.05 0.16 -0.01 -0.05 0.17 0.01 -0.05 -0.17 -0.01 0.05 -0.18 0.01 0.05 0.18 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 -0.09 0.27 0.02 -0.09 -0.27 -0.02 0.09 -0.27 0.02 0.09 0.27 -0.01 -0.10 0.31 0.01 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