Gaussian 09 GINC-KIMIK2072 CBGUSER 000262060 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 140.0951 0 1 AuxInfo=1/0/N:8,5,11,3,9,10,4,6,7,1,2/E:(5,6)(8,9)(10,11)/CRV:3.3,5.3,6.3,7.3,8.3,9.3/rA:23OOCC3CC3C3CC3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s1s4;s2s4;s5;s6;s7;s9s10;s3;s3;s5;s5;s8;s8;s8;s9;s10;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24777.inp" -scrdir="/scratch/" chk=000262060.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 000262060 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 (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 1 1 2 2 3 3 3 3 4 4 5 5 5 6 7 8 8 8 9 9 10 10 11 6 22 7 23 4 5 12 13 6 7 8 14 15 9 10 16 17 18 11 19 11 20 21 1.3693 1.0053 1.3758 0.9892 1.4992 1.5371 1.1142 1.1096 1.4084 1.4094 1.5246 1.1142 1.1088 1.4085 1.4023 1.0972 1.0959 1.0963 1.3912 1.0868 1.3992 1.0831 1.091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 4 4 4 5 5 12 3 3 6 3 3 3 8 8 14 1 1 4 2 2 4 5 5 5 16 16 17 6 6 11 7 7 11 9 9 10 1 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 22 23 5 12 13 12 13 13 6 7 7 8 14 15 14 15 15 4 9 9 4 10 10 16 17 18 17 18 18 11 19 19 11 20 20 10 21 21 112.0802 111.8887 112.6761 109.5892 109.618 109.2227 110.5479 104.8925 123.3305 120.9974 115.6519 111.7367 109.9552 109.4877 109.7625 110.127 105.5891 122.9453 114.2426 122.8119 115.6153 121.1678 123.2158 111.4806 111.9804 111.2395 107.2348 107.1822 107.4714 118.909 119.1812 121.9098 118.5943 120.973 120.4326 120.8127 119.7186 119.4685 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 23 23 5 5 12 12 13 13 4 4 4 12 12 12 13 13 13 3 3 7 7 3 3 6 6 3 3 3 14 14 14 15 15 15 1 1 4 4 2 2 4 4 6 6 19 19 7 7 20 20 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 6 6 7 7 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 4 9 4 10 6 7 6 7 6 7 8 14 15 8 14 15 8 14 15 1 9 1 9 2 10 2 10 16 17 18 16 17 18 16 17 18 11 19 11 19 11 20 11 20 10 21 10 21 9 21 9 21 -6.7839 173.3586 -179.8883 -0.2548 59.8233 -121.8864 -178.3444 -0.0541 -63.7335 114.5568 179.9145 -57.9439 57.6357 57.8751 -179.9833 -64.4038 -57.0463 65.0953 -179.3251 -2.2435 177.6019 179.3822 -0.7723 1.6844 -177.9407 -179.9002 0.4746 -60.5428 59.6027 179.8833 177.2051 -62.6494 57.6312 61.3689 -178.4856 -58.205 -179.6349 0.2914 0.5074 -179.5664 -179.5232 0.3741 0.0818 179.9791 0.1003 179.9743 -179.8238 0.0502 -0.382 179.7436 179.72 -0.1543 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 123 138 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 23 23 23 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= 4095 NPrTT= 20770 LenC2= 3923 LenP2D= 13824. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 5.27D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00227 0.00277 0.00440 0.01440 0.01688 0.01987 0.02010 0.02029 0.02044 0.02080 0.02087 0.02120 0.02159 0.02543 0.03576 0.04233 0.04856 0.05471 0.05520 0.05568 0.08134 0.09431 0.12103 0.12973 0.15220 0.15778 0.16000 0.16001 0.16002 0.16018 0.16050 0.16291 0.18588 0.22087 0.22166 0.23439 0.24466 0.24808 0.25128 0.26580 0.29570 0.29999 0.32137 0.32234 0.32679 0.32739 0.32894 0.34040 0.34075 0.34128 0.34721 0.35164 0.35525 0.40985 0.41303 0.44455 0.45183 0.46037 0.46674 0.47121 0.49081 0.49735 0.50855 RFO step: Lambda=-1.77157662D-08. 1 2 0.00031458 0.00000006 0.00000017 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.66024 1.87028 2.67018 1.86849 2.87085 2.94188 2.08564 2.10385 2.68644 2.68057 2.91549 2.09523 2.09025 2.67210 2.67282 2.09019 2.09221 2.08852 2.66128 2.06572 2.67089 2.07358 2.06943 1.93025 1.92469 1.97166 1.90214 1.93922 1.89319 1.90630 1.84657 2.12880 2.11535 2.03864 1.96066 1.92066 1.88742 1.91947 1.91812 1.85423 2.11998 2.02834 2.13486 2.02654 2.12384 2.13280 1.93585 1.94389 1.94225 1.87794 1.88103 1.88004 2.07649 2.07804 2.12866 2.07749 2.10364 2.10205 2.10605 2.08863 2.08851 0.02977 -3.11468 -3.11518 0.02919 1.44920 -1.66125 -2.72833 0.44441 -0.70028 2.47245 -3.12562 -0.98068 1.03772 1.04682 -3.09143 -1.07302 -0.95799 1.18695 -3.07783 0.01708 -3.12149 3.12882 -0.00974 -0.01824 3.12056 -3.13023 0.00857 -1.03708 1.05405 -3.13103 3.10049 -1.09156 1.00654 1.06511 -3.12695 -1.02884 -3.13337 0.00668 0.00534 -3.13779 3.13558 -0.00485 -0.00307 3.13969 0.00064 3.13962 -3.13936 -0.00038 -0.00175 -3.14072 3.13868 -0.00029 0.00003 0.00001 0.00003 0.00001 -0.00001 -0.00003 0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00003 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00001 0.00003 0.00002 -0.00002 -0.00004 -0.00001 -0.00001 -0.00006 -0.00004 0.00003 0.00002 0.00000 -0.00003 -0.00003 -0.00002 -0.00002 -0.00001 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00005 -0.00008 0.00003 0.00000 -0.00006 -0.00006 0.00000 0.00010 -0.00005 0.00005 0.00000 -0.00011 0.00011 0.00007 -0.00001 -0.00001 -0.00004 -0.00005 0.00001 0.00004 0.00000 0.00001 -0.00002 -0.00001 -0.00002 -0.00002 0.00002 0.00002 0.00001 -0.00003 -0.00001 0.00004 0.00001 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00003 -0.00003 -0.00003 -0.00010 -0.00031 -0.00016 -0.00037 -0.00007 -0.00028 -0.00006 -0.00007 -0.00003 -0.00003 -0.00005 0.00000 -0.00012 -0.00013 -0.00009 -0.00007 -0.00010 0.00013 0.00010 0.00012 0.00012 -0.00008 -0.00008 0.00000 0.00000 -0.00001 -0.00005 -0.00005 -0.00006 0.00001 0.00001 0.00000 -0.00009 -0.00007 -0.00007 -0.00005 0.00002 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00003 0.00002 0.00003 0.00003 0.00004 0.00006 0.00001 0.00006 0.00001 -0.00001 -0.00007 0.00002 -0.00002 0.00001 0.00001 0.00008 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00010 0.00000 0.00009 -0.00004 0.00003 0.00003 -0.00006 -0.00006 0.00004 0.00001 -0.00005 -0.00006 0.00001 0.00003 0.00003 -0.00002 0.00001 0.00005 -0.00009 0.00004 -0.00002 -0.00002 0.00004 -0.00003 -0.00008 0.00005 0.00002 0.00002 0.00003 -0.00002 -0.00001 0.00004 -0.00001 0.00004 -0.00003 0.00000 0.00004 -0.00004 0.00014 0.00014 -0.00024 -0.00004 -0.00022 -0.00016 -0.00014 -0.00008 -0.00022 -0.00016 -0.00003 -0.00003 0.00001 -0.00007 -0.00006 -0.00003 0.00002 0.00002 0.00006 -0.00003 -0.00003 -0.00009 -0.00009 0.00014 -0.00006 0.00019 0.00000 0.00003 -0.00002 -0.00001 0.00004 -0.00001 0.00000 0.00002 -0.00003 -0.00002 0.00011 0.00005 0.00011 0.00005 -0.00014 -0.00014 0.00007 0.00007 -0.00004 -0.00006 0.00003 0.00000 -0.00005 -0.00003 -0.00005 -0.00002 0.00010 0.00002 0.00008 0.00002 -0.00003 -0.00011 0.00001 -0.00003 -0.00004 -0.00003 0.00011 0.00001 0.00000 -0.00003 -0.00005 -0.00002 -0.00002 -0.00003 -0.00002 -0.00001 0.00001 -0.00002 -0.00001 -0.00015 -0.00008 0.00011 -0.00004 -0.00004 -0.00002 -0.00006 0.00004 -0.00001 0.00007 -0.00006 -0.00017 0.00012 0.00010 0.00002 -0.00002 -0.00003 0.00000 -0.00008 0.00008 -0.00001 -0.00001 0.00002 -0.00005 -0.00010 0.00003 0.00004 0.00005 0.00004 -0.00006 -0.00002 0.00008 0.00001 0.00004 -0.00005 0.00000 0.00005 -0.00005 0.00015 0.00017 -0.00027 -0.00007 -0.00032 -0.00047 -0.00030 -0.00045 -0.00029 -0.00044 -0.00009 -0.00010 -0.00002 -0.00010 -0.00011 -0.00003 -0.00010 -0.00011 -0.00003 -0.00010 -0.00013 0.00004 0.00001 0.00026 0.00006 0.00011 -0.00009 0.00003 -0.00002 -0.00001 -0.00001 -0.00006 -0.00006 0.00003 -0.00002 -0.00002 0.00002 -0.00003 0.00004 0.00000 -0.00011 -0.00013 0.00010 0.00008 -0.00003 -0.00007 0.00001 -0.00002 -0.00003 0.00000 -0.00001 0.00002 2.66034 1.87030 2.67026 1.86851 2.87083 2.94177 2.08565 2.10382 2.68640 2.68054 2.91560 2.09524 2.09025 2.67207 2.67277 2.09017 2.09219 2.08850 2.66126 2.06572 2.67090 2.07356 2.06942 1.93009 1.92461 1.97178 1.90210 1.93919 1.89317 1.90623 1.84662 2.12879 2.11542 2.03859 1.96049 1.92078 1.88752 1.91949 1.91809 1.85420 2.11998 2.02825 2.13494 2.02653 2.12383 2.13282 1.93580 1.94379 1.94228 1.87797 1.88108 1.88008 2.07643 2.07802 2.12873 2.07749 2.10368 2.10201 2.10605 2.08867 2.08846 0.02992 -3.11450 -3.11545 0.02912 1.44888 -1.66172 -2.72863 0.44395 -0.70058 2.47201 -3.12572 -0.98078 1.03770 1.04672 -3.09154 -1.07305 -0.95810 1.18684 -3.07787 0.01697 -3.12162 3.12887 -0.00972 -0.01798 3.12062 -3.13012 0.00848 -1.03705 1.05403 -3.13104 3.10048 -1.09163 1.00648 1.06514 -3.12697 -1.02886 -3.13335 0.00665 0.00539 -3.13779 3.13547 -0.00498 -0.00297 3.13977 0.00061 3.13955 -3.13935 -0.00041 -0.00178 -3.14072 3.13867 -0.00027 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000009 0.001039 0.000315 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.264360e-08 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 1 1 2 2 3 3 3 3 4 4 5 5 5 6 7 8 8 8 9 9 10 10 11 6 22 7 23 4 5 12 13 6 7 8 14 15 9 10 16 17 18 11 19 11 20 21 1.4077 0.9897 1.413 0.9888 1.5192 1.5568 1.1037 1.1133 1.4216 1.4185 1.5428 1.1087 1.1061 1.414 1.4144 1.1061 1.1071 1.1052 1.4083 1.0931 1.4134 1.0973 1.0951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 6 7 4 4 4 5 5 12 3 3 6 3 3 3 8 8 14 1 1 4 2 2 4 5 5 5 16 16 17 6 6 11 7 7 11 9 9 10 1 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 22 23 5 12 13 12 13 13 6 7 7 8 14 15 14 15 15 4 9 9 4 10 10 16 17 18 17 18 18 11 19 19 11 20 20 10 21 21 110.5949 110.2765 112.9679 108.9845 111.1092 108.4719 109.2227 105.8009 121.9711 121.2006 116.8058 112.3375 110.0458 108.1411 109.9777 109.9001 106.2397 121.4661 116.2152 122.3185 116.1124 121.6869 122.2005 110.916 111.3765 111.2828 107.5978 107.7753 107.7181 118.974 119.0629 121.963 119.0313 120.5299 120.4388 120.6678 119.6695 119.6626 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 22 23 23 5 5 12 12 13 13 4 4 4 12 12 12 13 13 13 3 3 7 7 3 3 6 6 3 3 3 14 14 14 15 15 15 1 1 4 4 2 2 4 4 6 6 19 19 7 7 20 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 6 6 7 7 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 4 9 4 10 6 7 6 7 6 7 8 14 15 8 14 15 8 14 15 1 9 1 9 2 10 2 10 16 17 18 16 17 18 16 17 18 11 19 11 19 11 20 11 20 10 21 10 21 9 21 9 1.7056 -178.4579 -178.4868 1.6724 83.033 -95.1826 -156.3219 25.4625 -40.1233 141.6611 -179.085 -56.189 59.4571 59.9783 -177.1257 -61.4796 -54.8889 68.0072 -176.3467 0.9785 -178.848 179.2684 -0.558 -1.0449 178.7951 -179.3489 0.491 -59.4203 60.3923 -179.395 177.6453 -62.542 57.6706 61.0264 -179.1609 -58.9483 -179.5289 0.3828 0.3061 -179.7822 179.6554 -0.2779 -0.1757 179.891 0.0369 179.8869 -179.872 -0.022 -0.1003 -179.9503 179.8331 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 140.0951 AuxInfo=1/0/N:8,5,11,3,9,10,4,6,7,1,2/E:(5,6)(8,9)(10,11)/CRV:3.3,5.3,6.3,7.3,8.3,9.3/rA:23OOCC3CC3C3CC3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s1s4;s2s4;s5;s6;s7;s9s10;s3;s3;s5;s5;s8;s8;s8;s9;s10;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.793946 0.000000 2.978995 2.776897 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|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 1.13226 0.85947 0.94556 0.89229 1.03963 1.12875 1.30324 0.23475 0.35818 0.51629 1.13224 0.85951 0.94385 0.88754 1.18257 0.99059 1.30499 0.41637 0.21053 0.51818 1.17421 0.81420 0.71748 0.67174 0.86095 0.94655 0.88610 0.05698 0.28033 0.12742 1.17422 0.81399 0.74224 0.36599 0.90179 0.89715 0.84695 -0.06934 -0.08530 0.23286 1.17430 0.81427 0.72625 0.60405 0.86771 0.89311 0.89375 0.04810 0.17273 0.15115 1.17441 0.81384 0.77448 0.32259 0.91883 0.81350 0.82038 -0.02764 0.03814 0.18442 1.17441 0.81384 0.77422 0.33544 0.92980 0.80573 0.81389 -0.02262 0.00177 0.19099 1.17422 0.81435 0.72601 0.67656 0.87525 0.92617 0.92142 0.13332 0.23266 0.21711 1.17428 0.81412 0.74566 0.53163 0.89720 0.94064 0.81830 0.09137 0.13950 0.25306 1.17425 0.81416 0.74022 0.52119 0.89603 0.92855 0.84363 0.08884 0.18071 0.28033 1.17439 0.81414 0.75602 0.50105 0.93800 0.91488 0.76584 0.13223 -0.06083 0.23041 0.50500 0.22501 0.51026 0.27436 0.52381 0.31362 0.51126 0.25365 0.51337 0.26386 0.51449 0.27220 0.51454 0.25992 0.51429 0.23304 0.51929 0.25762 0.51858 0.25549 0.47554 0.18488 0.48247 0.15745 0.6965 -1.9296 -0.0670 2.0525 -57.9839 -61.9087 -69.1013 7.0782 -0.3819 0.2583 5.0141 1.0893 -6.1033 7.0782 -0.3819 0.2583 -33.3253 -37.4371 -9.4192 -20.3748 2.5265 2.9365 -0.8348 2.7944 -6.7275 -4.3686 -1669.3771 -634.0770 -151.6098 -43.0630 -9.2380 16.4536 -38.7880 8.7373 -58.3240 -367.8340 -321.5726 -151.0838 -10.2244 4.7857 -14.7405 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0951 AuxInfo=1/0/N:8,5,11,3,9,10,4,6,7,1,2/E:(5,6)(8,9)(10,11)/CRV:3.3,5.3,6.3,7.3,8.3,9.3/rA:23OOCC3CC3C3CC3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s1s4;s2s4;s5;s6;s7;s9s10;s3;s3;s5;s5;s8;s8;s8;s9;s10;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.869903 0.000000 2.962216 2.827659 0.000000 2.468189 2.402714 1.519189 0.000000 3.520668 3.594301 1.556775 2.564611 0.000000 1.407737 3.691844 2.572151 1.421603 3.373490 0.000000 3.728693 1.412997 2.559835 1.418495 3.468288 2.419064 0.000000 4.643951 4.671831 2.574779 3.933194 1.542811 4.748247 4.820810 0.000000 2.395788 4.230512 3.880771 2.483902 4.633698 1.414015 2.818188 6.082665 0.000000 4.220494 2.469141 3.871392 2.480104 4.702809 2.814241 1.414398 6.139364 2.451812 0.000000 3.689530 3.744913 4.375396 2.856405 5.170092 2.431456 2.436882 6.666025 1.408288 1.413373 0.000000 3.983362 2.395045 1.103675 2.148705 2.174953 3.430855 2.665120 2.802074 4.611634 4.065579 4.850306 0.000000 2.718197 3.783550 1.113310 2.183036 2.191865 2.785998 3.402434 2.777480 4.166326 4.606323 4.897627 1.768252 0.000000 2.996898 4.312384 2.199128 2.796252 1.108748 3.130757 3.862935 2.185966 4.331763 4.892888 5.073760 3.096250 2.583680 0.000000 4.202197 3.173790 2.172403 2.790521 1.106114 3.750432 3.262034 2.183000 4.809364 4.432224 5.080002 2.493253 3.091606 1.771652 0.000000 5.375262 4.467021 2.832813 4.252883 2.195927 5.294573 4.919669 1.106080 6.607504 6.306241 7.026530 2.609143 3.116080 3.109800 2.542357 0.000000 4.489993 5.342202 2.847995 4.256806 2.202555 4.874074 5.341574 1.107149 6.269945 6.644087 7.026610 3.184661 2.595357 2.562116 3.112024 1.785962 0.000000 5.320237 5.421702 3.539649 4.756401 2.199898 5.481536 5.585483 1.105200 6.753962 6.838763 7.337299 3.811248 3.803596 2.528614 2.534144 1.786411 1.786623 0.000000 2.585242 5.322798 4.738778 3.459682 5.402362 2.167048 3.910928 6.803977 1.093134 3.453320 2.192737 5.555936 4.862709 4.929227 5.663538 7.427828 6.884831 7.425469 0.000000 5.317678 2.726190 4.745901 3.470367 5.528447 3.911526 2.186635 6.917230 3.446362 1.097292 2.184738 4.759389 5.544381 5.806751 5.106601 6.970736 7.506485 7.584978 4.365002 0.000000 4.564077 4.637637 5.470471 3.951499 6.227794 3.425598 3.430336 7.737593 2.170088 2.174586 1.095096 5.924401 5.973673 6.078453 6.086236 8.105082 8.104715 8.374560 2.529145 2.511239 0.000000 0.989710 4.837420 2.452988 2.514474 2.931695 1.985303 3.915656 3.838556 3.237921 4.692564 4.411627 3.488862 1.987776 2.483683 3.800115 4.587224 3.562842 4.557216 3.557829 5.775357 5.369782 0.000000 5.674118 0.988761 3.813292 3.241723 4.522963 4.401391 1.985586 5.588772 4.687127 2.513999 3.916281 3.347012 4.753373 5.209627 3.983109 5.325545 6.303111 6.282484 5.769879 2.346243 4.637441 5.734933 0.000000 1.5952175 0.8238492 0.5751996 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= 132 132 132 132 132 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4095 NPrTT= 20770 LenC2= 3910 LenP2D= 13765. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 5.57D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 132 132 132 132 132 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -499.698529470185 -499.776945383910 -0.078415913725 -499.938042963363 -0.161097579452 -499.941128312241 -0.003085348879 -499.945948734664 -0.004820422423 -499.946522894221 -0.000574159557 -499.946530975896 -0.000008081675 -499.946533751416 -0.000002775520 -499.946426661302 0.000107090115 -499.946426787911 -0.000000126610 -499.946426786361 0.000000001550 -499.946426883838 -0.000000097477 -499.946426885453 -0.000000001615 -499.946426885621 -0.000000000168 -499.946426885656 -0.000000000035 -499.946426885651 0.000000000005 -499.946426886 16 4.979202652481e+02 -2.380129046602e+03 7.754374272096e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 402653184 MDV= 361668578 LenX= 361668578 LenY= 361650181 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.74008747e-01 -7.59147523e-01 -2.63451467e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.027684339 0.024901838 -0.003461115 0.011092094 -0.026622819 -0.006388191 0.004473927 -0.007625291 -0.006716472 -0.009267747 -0.003070811 -0.001179258 0.001281673 0.000167477 0.003247780 -0.011496962 -0.007112752 0.002234327 -0.004795309 0.007214879 0.002113228 0.005698333 0.001174140 0.003094303 0.000254076 0.002854720 0.000590036 0.000289951 0.000586439 0.000388736 -0.012617847 -0.000485194 0.002009604 -0.002329683 0.006552579 0.003117148 0.002317030 0.003139566 0.000308721 0.006364822 -0.003217916 0.003958492 -0.000859223 0.001318144 -0.001423426 -0.000067662 -0.005711430 -0.001057083 0.000524090 0.003853957 -0.005743306 0.004053125 0.002053671 0.004281679 -0.000670315 0.004027144 0.000910989 -0.004668448 -0.008360744 -0.000401977 -0.003053548 0.000325527 0.000645745 -0.014817438 0.002472556 -0.000599265 0.000610722 0.001564318 0.000069304 0.027684339 0.007223132 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -499.955212261964 -499.955220622520 -0.000008360556 -499.955220048878 0.000000573642 -499.955220791541 -0.000000742662 -499.955220795857 -0.000000004316 -499.955220797959 -0.000000002103 -499.955220798066 -0.000000000106 -499.955220798081 -0.000000000015 -499.955220798 8 4.974408558911e+02 -2.365281378813e+03 7.683085676826e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 402653184 MDV= 361668578 LenX= 361668578 LenY= 361650181 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= 9045 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 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 -18.793435 -18.787760 -9.966843 -9.963470 -9.910944 -9.907633 -9.903366 -9.902511 -9.895886 -9.894995 -9.884312 -0.970051 -0.965695 -0.773826 -0.723287 -0.676563 -0.668110 -0.615125 -0.564531 -0.551489 -0.526533 -0.502161 -0.452765 -0.436786 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41.512186 41.535470 29.117024 29.116782 15.956264 15.956290 15.954071 15.956294 15.957227 15.954786 15.958929 15.954545 15.957743 2.568607 2.579838 1.607066 1.401224 1.543260 1.802755 1.508255 1.666675 1.591956 1.360281 1.596509 1.549158 1.361820 1.444253 1.056692 1.204047 1.105336 1.429330 1.383280 1.341183 1.626531 1.488351 1.661194 2.142749 1.219081 1.494946 1.307493 1.593365 1.583059 1.662179 1.527930 1.712520 1.504206 1.455540 1.514316 1.191263 1.612252 1.141891 1.466171 1.171980 1.247596 1.532408 1.244841 1.888639 1.022195 1.295215 1.414265 1.587517 1.519957 1.182575 1.407825 1.168171 1.330454 1.209559 1.359842 1.677547 1.288221 1.565045 1.353159 1.363678 1.428792 1.504358 1.934081 1.925434 1.778516 1.742862 2.307581 1.873800 2.102218 2.273309 1.714006 1.801467 2.224163 2.049094 2.094030 2.326981 2.035032 1.950886 1.984391 3.288490 2.213393 2.204255 2.448257 2.461535 2.664070 2.623879 2.448240 2.627311 3.088275 3.067442 2.879961 3.009371 3.081976 2.950033 2.692558 2.886294 2.610884 2.596954 2.739207 2.790300 2.652908 2.865242 2.613493 2.929440 2.646629 2.699409 2.717729 2.632880 2.840505 2.856471 5.067803 5.104950 57.408575 57.412280 57.405814 57.408652 57.399454 57.393817 57.379969 57.392147 57.383788 105.846057 105.844611 4.974408558911D+02 PT868.200S Wed Mar 7 23:57:49 2018 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 O O C C C C C C C C C H H H H H H H H H H H H -0.410423 -0.446372 -0.535954 0.179439 -0.345404 0.167047 0.182516 -0.697061 -0.405753 -0.467901 -0.166132 0.269988 0.215378 0.162567 0.235095 0.222768 0.213316 0.225538 0.252676 0.223087 0.225931 0.339576 0.360079 0.00000 -9.90763 -9.90337 -9.90251 -9.89589 -9.89500 -9.88431 -0.97005 -0.96569 -0.77383 -0.72329 -0.67656 -0.66811 -0.61513 -0.56453 -0.55149 -0.52653 -0.50216 -0.45276 -0.43679 -0.42567 -0.39993 -0.38663 -0.37803 -0.35377 -0.34912 -0.34304 -0.32827 -0.32690 -0.31416 -0.30606 -0.29935 -0.28942 -0.28309 -0.26837 -0.19962 -0.18888 -0.02995 -0.01838 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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 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 -18.79344 -18.78776 -9.96684 -9.96347 -9.91094 -9.90763 -9.90337 -9.90251 -9.89589 -9.89500 -9.88431 -0.97005 -0.96569 -0.77383 -0.72329 -0.67656 -0.66811 -0.61513 -0.56453 -0.55149 -0.52653 -0.50216 -0.45276 -0.43679 -0.42567 -0.39993 -0.38663 -0.37803 -0.35377 -0.34912 -0.34304 -0.32827 -0.32690 -0.31416 -0.30606 -0.29935 -0.28942 -0.28309 -0.26837 -0.19962 -0.18888 -0.02995 -0.01838 0.02267 0.03931 0.08898 0.09359 0.10435 0.12068 0.13221 0.13850 0.14622 0.15868 0.16018 0.17289 0.17506 0.17835 0.18857 0.19550 0.21646 0.22782 0.24309 0.25203 0.25784 0.27335 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5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|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 1.13230 0.85944 0.94814 0.89921 1.05232 1.10879 1.29404 0.25382 0.36272 0.51120 1.13230 0.85945 0.94687 0.89993 1.17029 0.97421 1.31057 0.41623 0.21043 0.52874 1.17425 0.81420 0.71851 0.69264 0.85476 0.93701 0.88330 0.06293 0.26140 0.13919 1.17427 0.81400 0.74278 0.38385 0.89348 0.89091 0.83756 -0.07907 -0.09969 0.23045 1.17432 0.81428 0.72627 0.60417 0.84986 0.92529 0.87020 0.04194 0.22071 0.13043 1.17447 0.81388 0.77134 0.35989 0.91329 0.79560 0.81551 -0.01406 0.04094 0.19305 1.17446 0.81386 0.77171 0.36259 0.90603 0.80159 0.81703 -0.01133 -0.00440 0.19760 1.17426 0.81438 0.72512 0.68400 0.86949 0.91678 0.91474 0.13645 0.22735 0.22254 1.17431 0.81414 0.74616 0.53867 0.88997 0.93798 0.81139 0.09617 0.12479 0.24915 1.17429 0.81417 0.74028 0.53616 0.88811 0.92407 0.83279 0.07921 0.17063 0.27528 1.17442 0.81416 0.75567 0.51485 0.92905 0.90749 0.76571 0.13386 -0.05615 0.23693 0.50957 0.22619 0.51305 0.30738 0.51485 0.28086 0.51300 0.25609 0.51045 0.27175 0.51092 0.28564 0.51075 0.26644 0.51121 0.23960 0.51320 0.27069 0.51590 0.25801 0.48356 0.16122 0.48442 0.15812 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 O O C C C C C C C C C H H H H H H H H H H H H -0.421983 -0.449016 -0.538190 0.211461 -0.357475 0.136094 0.170846 -0.685120 -0.382720 -0.435003 -0.176010 0.264237 0.179573 0.204293 0.230903 0.217804 0.203439 0.222812 0.249189 0.216107 0.226084 0.355219 0.357458 0.00000 1.36830922e-01 -7.41497416e-01 -7.91472110e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3478 -1.8847 -0.0201 1.9166 -59.2673 -61.8444 -69.2196 7.1327 -2.0131 -1.1024 4.1765 1.5994 -5.7758 7.1327 -2.0131 -1.1024 -37.9192 -43.0017 -6.7942 -17.5408 3.0133 5.0258 -0.3504 1.7864 -3.3824 -3.7052 -1697.0456 -665.0190 -157.7186 -14.9569 -13.7854 51.7230 -12.8478 12.4447 -15.2599 -379.0636 -323.1421 -155.5282 -3.6206 -6.7688 -3.8697 0 -499.9552208 8.994E-9 1.755E-5 3.1051147,1.1890782,-4.2941929,5.3029794,-1.4966571,-0.8195862 C01 [X(C9H12O2)] 0.1368309 -0.7414974 -0.0079147 @ -0.000004251 0.000049089 0.000006601 0.000026273 -0.000017078 -0.000002652 0.000013050 0.000014605 0.000021013 0.000020264 -0.000008065 -0.000000663 -0.000050749 0.000006251 -0.000012618 -0.000013585 -0.000072594 -0.000000230 -0.000043920 0.000043030 -0.000003254 0.000043654 -0.000005903 -0.000006174 -0.000002671 0.000015837 -0.000007178 0.000020753 -0.000017745 -0.000004413 0.000003734 0.000012782 -0.000004731 0.000000307 -0.000007084 -0.000000313 0.000001971 -0.000005685 0.000007397 -0.000002914 0.000002491 0.000005659 0.000003383 0.000003442 0.000005371 -0.000005240 0.000001650 0.000007001 -0.000009162 -0.000003357 0.000006669 -0.000007786 0.000000730 -0.000003018 0.000005501 0.000000310 -0.000007315 -0.000001354 0.000009573 -0.000001025 0.000002806 -0.000004865 -0.000005182 0.000007916 -0.000014065 -0.000008167 -0.000007979 -0.000003348 0.000007221 140.0951 AuxInfo=1/0/N:8,5,11,3,9,10,4,6,7,1,2/E:(5,6)(8,9)(10,11)/CRV:3.3,5.3,6.3,7.3,8.3,9.3/rA:23OOCC3CC3C3CC3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s1s4;s2s4;s5;s6;s7;s9s10;s3;s3;s5;s5;s8;s8;s8;s9;s10;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000262060 EM64L-G09RevD.01 7-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H12O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 140.0951 0 1 AuxInfo=1/0/N:8,5,11,3,9,10,4,6,7,1,2/E:(5,6)(8,9)(10,11)/CRV:3.3,5.3,6.3,7.3,8.3,9.3/rA:23OOCC3CC3C3CC3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s1s4;s2s4;s5;s6;s7;s9s10;s3;s3;s5;s5;s8;s8;s8;s9;s10;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25320.inp" -scrdir="/scratch/" chk=000262060-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 000262060 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 (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| 0.000111 0.000035 0.018042 0.006439 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.904738e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 599.5767339185 134 312 134 41 41 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 23 23 23 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 0 140.0951 AuxInfo=1/0/N:8,5,11,3,9,10,4,6,7,1,2/E:(5,6)(8,9)(10,11)/CRV:3.3,5.3,6.3,7.3,8.3,9.3/rA:23OOCC3CC3C3CC3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s1s4;s2s4;s5;s6;s7;s9s10;s3;s3;s5;s5;s8;s8;s8;s9;s10;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.869903 0.000000 2.962217 2.827659 0.000000 2.468190 2.402713 1.519189 0.000000 3.520668 3.594301 1.556774 2.564611 0.000000 1.407737 3.691844 2.572151 1.421604 3.373490 0.000000 3.728693 1.412997 2.559835 1.418494 3.468288 2.419063 0.000000 4.643951 4.671830 2.574778 3.933194 1.542811 4.748247 4.820809 0.000000 2.395788 4.230512 3.880771 2.483902 4.633697 1.414016 2.818188 6.082665 0.000000 4.220494 2.469141 3.871392 2.480103 4.702808 2.814241 1.414398 6.139363 2.451812 0.000000 3.689531 3.744913 4.375397 2.856405 5.170092 2.431456 2.436882 6.666025 1.408288 1.413373 0.000000 3.983362 2.395045 1.103675 2.148704 2.174952 3.430855 2.665120 2.802074 4.611634 4.065578 4.850306 0.000000 2.718197 3.783551 1.113311 2.183036 2.191865 2.785998 3.402435 2.777480 4.166326 4.606323 4.897628 1.768252 0.000000 2.996898 4.312384 2.199127 2.796252 1.108748 3.130757 3.862934 2.185966 4.331763 4.892887 5.073760 3.096249 2.583680 0.000000 4.202198 3.173789 2.172403 2.790522 1.106115 3.750433 3.262034 2.183000 4.809365 4.432224 5.080002 2.493254 3.091607 1.771653 0.000000 5.375263 4.467020 2.832813 4.252883 2.195927 5.294573 4.919669 1.106080 6.607504 6.306240 7.026530 2.609143 3.116080 3.109800 2.542356 0.000000 4.489994 5.342202 2.847995 4.256807 2.202555 4.874075 5.341574 1.107149 6.269946 6.644087 7.026610 3.184661 2.595358 2.562116 3.112025 1.785963 0.000000 5.320238 5.421701 3.539648 4.756401 2.199898 5.481536 5.585483 1.105200 6.753961 6.838762 7.337299 3.811247 3.803596 2.528614 2.534144 1.786411 1.786623 0.000000 2.585242 5.322798 4.738778 3.459682 5.402362 2.167048 3.910928 6.803976 1.093134 3.453320 2.192738 5.555935 4.862709 4.929226 5.663538 7.427827 6.884831 7.425469 0.000000 5.317679 2.726190 4.745902 3.470367 5.528447 3.911526 2.186636 6.917230 3.446362 1.097292 2.184738 4.759390 5.544382 5.806751 5.106601 6.970736 7.506485 7.584978 4.365002 0.000000 4.564077 4.637637 5.470472 3.951499 6.227794 3.425598 3.430336 7.737593 2.170089 2.174586 1.095096 5.924401 5.973674 6.078453 6.086236 8.105082 8.104715 8.374560 2.529145 2.511239 0.000000 0.989711 4.837421 2.452988 2.514474 2.931695 1.985303 3.915656 3.838556 3.237921 4.692564 4.411628 3.488861 1.987776 2.483683 3.800116 4.587224 3.562842 4.557216 3.557829 5.775358 5.369783 0.000000 5.674119 0.988761 3.813292 3.241722 4.522963 4.401391 1.985586 5.588772 4.687127 2.513999 3.916281 3.347012 4.753373 5.209626 3.983109 5.325544 6.303112 6.282484 5.769878 2.346243 4.637441 5.734933 0.000000 C9H12O2 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 0 140.0951 AuxInfo=1/0/N:8,5,11,3,9,10,4,6,7,1,2/E:(5,6)(8,9)(10,11)/CRV:3.3,5.3,6.3,7.3,8.3,9.3/rA:23OOCC3CC3C3CC3C3C3HHHHHHHHHHHH/rB:;;s3;s3;s1s4;s2s4;s5;s6;s7;s9s10;s3;s3;s5;s5;s8;s8;s8;s9;s10;s11;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.5952174 0.8238493 0.5751996 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= 4095 NPrTT= 20770 LenC2= 3910 LenP2D= 13765. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 5.57D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 132 132 132 132 132 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -499.717021074822 -499.786296593523 -0.069275518701 -499.944444297413 -0.158147703891 -499.949348149007 -0.004903851593 -499.954554525064 -0.005206376057 -499.955225025317 -0.000670500253 -499.955238656539 -0.000013631223 -499.955241620308 -0.000002963769 -499.955234818836 0.000006801472 -499.955234972246 -0.000000153410 -499.955234951865 0.000000020381 -499.955235019177 -0.000000067312 -499.955235021340 -0.000000002163 -499.955235021389 -0.000000000049 -499.955235021408 -0.000000000020 -499.955235021406 0.000000000002 -499.955235021 16 4.974407525335e+02 -2.365281154779e+03 7.683084333056e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214951. IVT= 74296 IEndB= 74296 NGot= 402653184 MDV= 361668354 LenX= 361668354 LenY= 361649957 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= 9045 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652816 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42147485. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.30D-15 1.39D-09 XBig12= 2.37D+02 9.69D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.30D-15 1.39D-09 XBig12= 5.33D+01 1.64D+00. 69 vectors produced by pass 2 Test12= 5.30D-15 1.39D-09 XBig12= 1.94D-01 6.70D-02. 69 vectors produced by pass 3 Test12= 5.30D-15 1.39D-09 XBig12= 6.11D-05 8.44D-04. 37 vectors produced by pass 4 Test12= 5.30D-15 1.39D-09 XBig12= 8.26D-09 1.14D-05. 4 vectors produced by pass 5 Test12= 5.30D-15 1.39D-09 XBig12= 6.60D-13 1.08D-07. 2 vectors produced by pass 6 Test12= 5.30D-15 1.39D-09 XBig12= 3.20D-16 1.68D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 319 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 102.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 131.156 1.928 114.866 9.667 0.203 61.041 218.375 2.965 240.740 27.482 0.212 96.030 (Enter /mnt/data/applications/G09/g09/l716.exe) PT702.800S Thu Mar 8 00:02:03 2018 -18.79344 -18.78776 -9.96685 -9.96348 -9.91095 -9.90764 -9.90337 -9.90252 -9.89589 -9.89500 -9.88431 -0.97005 -0.96569 -0.77383 -0.72329 -0.67656 -0.66811 -0.61513 -0.56453 -0.55149 -0.52654 -0.50216 -0.45277 -0.43679 -0.42568 -0.39993 -0.38663 -0.37803 -0.35377 -0.34912 -0.34304 -0.32827 -0.32690 -0.31416 -0.30607 -0.29935 -0.28942 -0.28310 -0.26837 -0.19962 -0.18888 -0.02996 -0.01838 0.02266 0.03931 0.08896 0.09359 0.10435 0.12068 0.13221 0.13849 0.14621 0.15868 0.16018 0.17288 0.17505 0.17834 0.18857 0.19550 0.21646 0.22781 0.24308 0.25202 0.25782 0.27333 0.27734 0.28219 0.29379 0.30814 0.32650 0.33345 0.34639 0.36366 0.36487 0.36738 0.38074 0.38606 0.39570 0.40064 0.41031 0.42704 0.43819 0.43974 0.46535 0.49772 0.52464 0.52931 0.54108 0.54495 0.57543 0.62000 0.64114 0.66452 0.70053 0.71448 0.72063 0.74099 0.75906 0.78028 0.85846 0.89227 0.92579 0.93362 0.93861 0.95839 0.99020 1.00734 1.02483 1.05319 1.06464 1.09550 1.10518 1.11777 1.13412 1.15223 1.16792 1.18769 1.24443 1.26519 1.42211 1.46062 1.69577 1.75405 22.29898 22.54037 22.55546 22.57980 22.64216 22.65185 22.66255 22.69808 22.78357 41.51219 41.53547 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 O O C C C C C C C C C H H H H H H H H H H H H -0.421969 -0.449010 -0.538199 0.211383 -0.357486 0.136104 0.170806 -0.685148 -0.382772 -0.434886 -0.175987 0.264229 0.179575 0.204308 0.230901 0.217811 0.203446 0.222820 0.249212 0.216092 0.226090 0.355215 0.357464 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O C C C C C C C C C -0.066754 -0.091546 -0.094395 0.211383 0.077724 0.136104 0.170806 -0.041070 -0.133561 -0.218793 0.050103 0.00000 -1.12090238e-01 7.45229254e-01 2.59396386e-02 1.31156359e+02 1.92753800e+00 1.14866216e+02 9.66657629e+00 2.03497746e-01 6.10406920e+01 -0.0009 -0.0009 0.0003 4.7335 8.4054 14.2572 41.5102 79.0017 86.1507 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 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 41.2887 79.0007 86.1315 169.8326 219.4301 228.9542 268.6106 315.5774 325.7300 343.4869 352.5064 372.4548 485.7888 499.5073 535.0546 547.7290 593.4092 676.7199 719.9226 735.6783 770.7565 819.0066 845.9585 849.2860 888.9311 947.3204 947.4820 1047.9833 1058.1557 1085.2649 1092.7814 1137.4890 1158.3971 1176.7097 1215.3816 1226.5839 1260.7841 1280.6678 1294.2120 1304.9420 1343.2130 1388.9075 1405.6219 1453.4685 1473.2889 1475.9594 1479.2350 1491.0128 1494.7485 1602.8944 1630.6153 2932.4905 2971.4592 2980.0734 3032.8929 3057.4401 3071.2024 3075.7602 3118.9257 3150.1402 3180.0571 3573.4023 3589.1312 3.4554 4.0373 1.6873 4.8842 1.1351 3.8684 3.4354 2.2828 2.5073 1.4359 1.1941 3.6755 3.7606 5.0106 5.5192 4.4823 4.6396 4.3048 2.0257 1.1118 2.3874 4.3093 1.4368 1.3668 2.0395 1.5225 1.9578 2.9918 2.1080 1.4746 2.1551 1.3646 1.2511 1.6024 1.9613 1.4528 2.1490 1.3140 1.3084 1.7005 1.4499 1.2128 5.3816 2.7255 1.0648 1.0694 1.1043 2.2695 1.2199 6.4795 7.0812 1.0706 1.0361 1.0639 1.0950 1.0928 1.0996 1.0996 1.0886 1.0922 1.0969 1.0651 1.0660 0.0035 0.0148 0.0074 0.0830 0.0322 0.1195 0.1460 0.1339 0.1567 0.0998 0.0874 0.3004 0.5229 0.7366 0.9309 0.7923 0.9626 1.1615 0.6186 0.3545 0.8356 1.7031 0.6058 0.5808 0.9495 0.8050 1.0355 1.9360 1.3907 1.0233 1.5163 1.0403 0.9892 1.3072 1.7069 1.2878 2.0126 1.2697 1.2912 1.7061 1.5412 1.3785 6.2646 3.3924 1.3617 1.3726 1.4237 2.9726 1.6059 9.8085 11.0933 5.4241 5.3898 5.5669 5.9342 6.0188 6.1108 6.1289 6.2390 6.3859 6.5356 8.0131 8.0904 0.1624 0.2142 0.0310 0.4319 0.0376 1.8883 4.1544 3.1372 0.8670 70.3841 194.5970 8.9667 4.3089 4.2331 2.7260 2.3682 0.6830 6.3442 35.8404 2.8123 51.9702 6.3454 2.5362 9.9974 7.8102 22.8979 51.2409 8.6400 52.3393 98.8492 10.1111 130.4148 26.4485 9.4748 58.6083 3.4437 45.2212 1.4907 11.0748 4.6665 1.4247 10.6402 2.2990 84.0142 3.2358 6.7797 6.3970 26.5385 15.2830 93.1492 33.8313 41.8462 44.7262 23.2451 3.8942 5.6879 60.6319 47.7510 11.9058 16.0695 8.4277 25.5777 30.0474 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.13 0.09 0.07 0.14 0.08 -0.05 0.00 0.12 0.04 0.00 0.09 0.03 -0.02 -0.15 0.00 -0.06 0.05 0.04 0.07 0.05 -0.02 -0.02 -0.25 -0.04 -0.06 -0.01 0.02 0.07 -0.02 -0.05 0.01 -0.05 -0.02 -0.01 0.21 0.22 0.03 0.26 -0.12 0.05 -0.21 -0.13 -0.12 -0.23 0.13 -0.10 -0.20 0.10 0.09 -0.17 -0.18 -0.04 -0.45 -0.07 -0.11 -0.04 0.03 0.13 -0.05 -0.08 0.01 -0.10 -0.04 -0.13 0.14 0.08 0.19 0.05 -0.08 0.02 -0.01 0.16 -0.03 -0.01 0.18 0.01 -0.02 0.07 0.00 -0.01 0.12 -0.12 0.00 -0.02 0.02 -0.01 0.07 0.01 -0.01 0.07 -0.08 0.06 -0.22 0.07 0.00 -0.12 0.05 0.00 -0.11 0.08 0.01 -0.22 0.04 -0.02 0.05 0.07 -0.02 0.05 -0.22 -0.01 0.00 -0.18 -0.01 0.01 0.03 0.07 -0.24 -0.01 0.08 -0.27 -0.20 0.07 -0.31 0.09 0.01 -0.17 0.05 0.01 -0.17 0.12 0.02 -0.38 -0.04 -0.03 0.36 -0.02 -0.01 0.10 -0.02 0.00 -0.01 0.01 0.00 0.04 0.00 0.01 -0.01 0.00 0.01 0.00 0.01 0.18 0.01 -0.01 0.00 -0.01 0.01 0.00 0.01 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