Gaussian 09 GINC-KIMIK2024 CBGUSER 000179599 EM64L-G09RevD.01 7-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 184.10459999999995 0 1 AuxInfo=1/0/N:8,14,12,13,10,11,6,9,7,5,3,4,1,2/E:(3,4)(5,6)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,12.1/rA:26OOOO1CCC3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1s2;s3s5;s4s5;s6;s7;s9;s9;s10;s11;s12s13;s6;s8;s8;s8;s10;s11;s1;s2;s3;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32186.inp" -scrdir="/scratch/" chk=000179599.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000179599 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 16 16 16 16 12 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 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 3 3 4 5 5 6 6 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 5 21 5 22 6 23 7 6 7 8 15 9 16 17 18 10 11 12 19 13 20 14 24 14 25 26 1.4199 0.9866 1.4127 1.0 1.429 0.9858 1.2076 1.5561 1.5659 1.5183 1.1175 1.4844 1.0986 1.0966 1.0999 1.4016 1.4008 1.3968 1.0954 1.3981 1.0905 1.3995 1.0892 1.3987 1.0891 1.0896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 5 5 6 1 1 1 2 2 6 3 3 3 5 5 8 4 4 5 6 6 6 16 16 17 7 7 10 9 9 12 9 9 13 10 10 14 11 11 14 12 12 13 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 21 22 23 2 6 7 6 7 7 5 8 15 8 15 15 5 9 9 16 17 18 17 18 18 10 11 11 12 19 19 13 20 20 14 24 24 14 25 25 13 26 26 110.0329 111.4435 110.521 107.628 110.9097 104.5443 107.6508 110.0937 115.7557 107.7044 111.5725 103.0676 112.144 109.5531 112.3333 116.6307 125.8047 117.5613 110.6339 111.6561 111.9374 107.4578 107.4439 107.4917 119.7462 119.5251 120.7224 119.4491 120.0168 120.533 119.4187 120.214 120.3668 120.0995 119.8203 120.0802 120.107 119.8138 120.079 120.2022 119.8917 119.9061 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 21 21 21 22 22 22 23 23 23 1 1 1 2 2 2 7 7 7 1 1 2 2 6 6 3 3 3 5 5 5 15 15 15 4 4 5 5 7 7 11 11 7 7 10 10 9 9 19 19 9 9 20 20 10 10 24 24 11 11 25 25 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 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 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 2 6 7 1 6 7 5 8 15 3 8 15 3 8 15 3 8 15 4 9 4 9 4 9 16 17 18 16 17 18 16 17 18 10 11 10 11 12 19 12 19 13 20 13 20 14 24 14 24 14 25 14 25 13 26 13 26 12 26 12 26 30.9733 -86.542 148.0291 89.1489 -151.2413 -24.2308 -69.3842 54.099 174.8461 -169.7859 67.0798 -58.3633 72.7128 -50.4215 -175.8646 -50.9164 -174.0507 60.5062 -105.359 74.0195 9.9848 -170.6367 132.3272 -48.2942 47.1759 166.8078 -72.6245 168.1033 -72.2648 48.3029 -67.9919 51.64 172.2077 -100.3526 78.7445 80.3324 -100.5705 178.816 -1.5683 -0.2701 179.3456 -179.0858 1.1946 0.0023 -179.7173 0.2712 -179.7443 -179.3425 0.6421 0.265 -179.8647 179.9841 -0.1455 -0.0064 179.9783 -179.9909 -0.0062 -0.2643 179.751 179.8657 -0.119 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 139 156 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 30220 LenC2= 5525 LenP2D= 18996. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 9.92D-04 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 45 out of a maximum of 139 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00063 0.00297 0.00488 0.00493 0.00930 0.01490 0.01842 0.02070 0.02100 0.02104 0.02109 0.02114 0.02121 0.02158 0.02501 0.02972 0.03656 0.04258 0.04769 0.05377 0.05654 0.05823 0.07696 0.07905 0.10965 0.14173 0.14997 0.15187 0.15639 0.15908 0.15991 0.16001 0.16018 0.16082 0.16368 0.16516 0.17373 0.18743 0.20432 0.21098 0.21999 0.22209 0.23352 0.23579 0.25860 0.28321 0.29857 0.31323 0.32008 0.33091 0.33816 0.33840 0.34080 0.34519 0.34796 0.34866 0.34894 0.34915 0.36639 0.40347 0.41588 0.43109 0.43631 0.45034 0.45710 0.45887 0.46473 0.46860 0.49671 0.50671 0.52859 0.89506 RFO step: Lambda=-1.31823030D-07. 1 2 3 0.00150594 0.00000127 0.00000000 0.00000132 0.00000069 0.00000069 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 2.78609 1.87668 2.72751 1.89798 2.78405 1.87647 2.41006 2.90973 2.97904 2.89898 2.08102 2.80990 2.08544 2.08423 2.08579 2.68845 2.69129 2.66680 2.06710 2.66078 2.06939 2.67205 2.06981 2.67579 2.06974 2.07069 1.89646 1.85594 1.87169 1.95948 1.84879 1.81953 1.88150 1.87357 2.08235 1.88826 1.95514 1.83433 1.95955 1.90171 1.91997 1.99672 2.10840 2.16844 1.90423 1.92751 1.93519 1.90335 1.90536 1.88781 2.15095 2.04573 2.08473 2.08993 2.09276 2.09783 2.10155 2.07406 2.10755 2.10381 2.08501 2.09431 2.09318 2.09340 2.09658 2.09242 2.09582 2.09487 -0.81700 -2.86628 1.20544 1.63022 -2.62327 -0.35932 -1.06560 1.10353 -3.09520 -3.01745 1.09925 -1.03207 1.16491 -1.00158 -3.13290 -0.97563 3.14107 1.00975 -1.59272 1.40077 0.48900 -2.80070 2.63344 -0.65626 0.96448 3.05630 -1.13458 3.09334 -1.09803 0.99428 -1.06894 1.02288 3.11518 -2.46322 0.61377 0.83547 -2.37073 3.09670 0.03338 0.02109 -3.04223 -3.11974 0.02781 -0.04019 3.10735 0.01102 -3.11981 3.07411 -0.05672 0.02697 -3.12066 -3.12069 0.01486 -0.02447 3.12979 3.10631 -0.02262 0.00538 3.13432 -3.13016 -0.00122 0.00001 0.00000 -0.00001 -0.00005 0.00005 0.00000 0.00000 -0.00005 -0.00008 -0.00003 0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00010 -0.00007 0.00004 -0.00002 0.00001 0.00003 0.00003 0.00001 -0.00006 0.00003 -0.00001 -0.00001 0.00000 -0.00003 0.00001 0.00001 0.00008 -0.00009 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00004 0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00001 0.00002 0.00000 0.00003 -0.00001 0.00000 -0.00001 0.00002 0.00003 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00021 0.00002 -0.00011 0.00004 0.00012 0.00000 -0.00003 0.00005 -0.00018 0.00002 0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00002 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00061 -0.00006 0.00015 -0.00022 0.00033 -0.00011 0.00009 -0.00003 -0.00008 0.00008 0.00003 -0.00006 0.00001 -0.00007 0.00001 0.00004 0.00014 -0.00016 0.00006 -0.00016 0.00002 0.00005 -0.00003 0.00007 -0.00020 0.00013 0.00006 -0.00003 -0.00005 0.00008 -0.00005 0.00005 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00376 0.00358 0.00356 0.00046 0.00078 0.00072 -0.00036 -0.00028 -0.00029 0.00041 0.00031 0.00034 0.00044 0.00034 0.00037 0.00047 0.00037 0.00039 -0.00085 -0.00059 -0.00117 -0.00092 -0.00114 -0.00088 -0.00011 -0.00011 -0.00012 0.00002 0.00002 0.00001 -0.00005 -0.00006 -0.00007 0.00072 0.00067 0.00046 0.00041 -0.00018 -0.00030 -0.00013 -0.00026 0.00016 0.00014 0.00011 0.00009 0.00006 0.00001 0.00018 0.00013 -0.00001 0.00000 0.00001 0.00003 0.00005 -0.00004 0.00009 0.00001 -0.00007 0.00002 -0.00008 0.00000 -0.00009 0.00002 0.00015 -0.00011 0.00003 0.00001 0.00000 -0.00016 0.00003 -0.00011 -0.00001 0.00005 0.00002 -0.00004 0.00005 -0.00004 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00003 0.00000 0.00000 -0.00034 -0.00036 -0.00005 -0.00017 -0.00004 0.00007 0.00006 0.00015 -0.00010 0.00016 0.00002 -0.00004 0.00008 -0.00023 -0.00001 0.00005 0.00008 -0.00007 0.00003 0.00012 -0.00006 0.00004 -0.00004 -0.00008 0.00008 -0.00012 0.00003 0.00000 0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00092 -0.00088 -0.00079 -0.00051 -0.00061 -0.00060 0.00034 0.00057 0.00055 -0.00096 -0.00116 -0.00104 -0.00078 -0.00097 -0.00086 -0.00096 -0.00115 -0.00103 0.00132 0.00175 0.00123 0.00167 0.00136 0.00180 0.00104 0.00117 0.00111 0.00132 0.00146 0.00139 0.00107 0.00121 0.00115 0.00077 0.00063 0.00031 0.00017 -0.00012 -0.00005 0.00003 0.00010 0.00005 0.00013 -0.00009 0.00000 0.00003 0.00006 -0.00004 -0.00001 0.00008 0.00003 0.00000 -0.00006 -0.00003 0.00010 -0.00006 0.00007 -0.00003 -0.00016 0.00003 -0.00010 0.00011 0.00004 0.00004 -0.00007 0.00016 0.00001 -0.00003 -0.00011 -0.00015 -0.00009 0.00001 0.00004 0.00000 -0.00005 0.00005 -0.00004 -0.00001 0.00001 0.00003 0.00002 -0.00002 -0.00001 0.00001 0.00003 0.00000 0.00000 -0.00094 -0.00042 0.00011 -0.00039 0.00029 -0.00004 0.00014 0.00012 -0.00018 0.00023 0.00005 -0.00010 0.00009 -0.00030 0.00000 0.00009 0.00022 -0.00022 0.00008 -0.00005 -0.00003 0.00009 -0.00007 -0.00002 -0.00012 0.00002 0.00009 -0.00003 -0.00002 0.00006 -0.00008 0.00007 0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00284 0.00270 0.00277 -0.00006 0.00017 0.00012 -0.00002 0.00030 0.00027 -0.00055 -0.00085 -0.00070 -0.00033 -0.00063 -0.00049 -0.00049 -0.00079 -0.00064 0.00047 0.00116 0.00006 0.00075 0.00023 0.00092 0.00093 0.00106 0.00099 0.00134 0.00147 0.00140 0.00102 0.00115 0.00108 0.00149 0.00130 0.00077 0.00058 -0.00030 -0.00036 -0.00010 -0.00016 0.00022 0.00028 0.00003 0.00009 0.00009 0.00007 0.00014 0.00013 0.00007 0.00003 0.00001 -0.00003 0.00001 0.00006 0.00003 0.00007 -0.00010 -0.00014 -0.00005 -0.00010 2.78620 1.87672 2.72755 1.89791 2.78421 1.87648 2.41003 2.90962 2.97888 2.89889 2.08102 2.80993 2.08544 2.08418 2.08584 2.68841 2.69128 2.66681 2.06713 2.66080 2.06937 2.67204 2.06981 2.67582 2.06974 2.07069 1.89551 1.85552 1.87179 1.95910 1.84908 1.81948 1.88165 1.87369 2.08218 1.88850 1.95519 1.83423 1.95964 1.90141 1.91997 1.99681 2.10862 2.16822 1.90431 1.92747 1.93516 1.90343 1.90529 1.88779 2.15083 2.04574 2.08482 2.08990 2.09274 2.09789 2.10148 2.07413 2.10756 2.10380 2.08500 2.09433 2.09320 2.09339 2.09658 2.09243 2.09583 2.09486 -0.81416 -2.86359 1.20822 1.63017 -2.62310 -0.35920 -1.06562 1.10383 -3.09494 -3.01800 1.09840 -1.03278 1.16457 -1.00221 -3.13338 -0.97612 3.14028 1.00911 -1.59225 1.40193 0.48906 -2.79995 2.63367 -0.65534 0.96541 3.05736 -1.13359 3.09468 -1.09655 0.99568 -1.06792 1.02403 3.11627 -2.46173 0.61507 0.83623 -2.37015 3.09640 0.03302 0.02099 -3.04239 -3.11952 0.02809 -0.04017 3.10744 0.01111 -3.11974 3.07425 -0.05659 0.02704 -3.12063 -3.12068 0.01483 -0.02445 3.12985 3.10633 -0.02255 0.00529 3.13418 -3.13021 -0.00132 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000104 0.000023 0.007038 0.001506 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.852695e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 3 3 4 5 5 6 6 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 5 21 5 22 6 23 7 6 7 8 15 9 16 17 18 10 11 12 19 13 20 14 24 14 25 26 1.4743 0.9931 1.4433 1.0044 1.4733 0.993 1.2753 1.5398 1.5764 1.5341 1.1012 1.4869 1.1036 1.1029 1.1038 1.4227 1.4242 1.4112 1.0939 1.408 1.0951 1.414 1.0953 1.416 1.0953 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 5 5 6 1 1 1 2 2 6 3 3 3 5 5 8 4 4 5 6 6 6 16 16 17 7 7 10 9 9 12 9 9 13 10 10 14 11 11 14 12 12 13 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 21 22 23 2 6 7 6 7 7 5 8 15 8 15 15 5 9 9 16 17 18 17 18 18 10 11 11 12 19 19 13 20 20 14 24 24 14 25 25 13 26 26 108.659 106.3377 107.2398 112.27 105.9278 104.2511 107.8021 107.3479 119.3101 108.1894 112.0211 105.0995 112.2741 108.9597 110.006 114.4039 120.8023 124.2425 109.1044 110.4384 110.8782 109.0538 109.1692 108.1633 123.2401 117.2115 119.4463 119.7442 119.9064 120.1966 120.41 118.8352 120.7539 120.5395 119.4623 119.9953 119.9307 119.943 120.1254 119.8871 120.0817 120.0273 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 21 21 21 22 22 22 23 23 23 1 1 1 2 2 2 7 7 7 1 1 2 2 6 6 3 3 3 5 5 5 15 15 15 4 4 5 5 7 7 11 11 7 7 10 10 9 9 19 19 9 9 20 20 10 10 24 24 11 11 25 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 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 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 2 6 7 1 6 7 5 8 15 3 8 15 3 8 15 3 8 15 4 9 4 9 4 9 16 17 18 16 17 18 16 17 18 10 11 10 11 12 19 12 19 13 20 13 20 14 24 14 24 14 25 14 25 13 26 13 26 12 26 12 -46.8109 -164.2259 69.0667 93.405 -150.3023 -20.5876 -61.0543 63.2277 -177.3419 -172.8873 62.9822 -59.1334 66.7443 -57.3862 -179.5018 -55.8995 179.9699 57.8543 -91.2559 80.2584 28.0176 -160.4681 150.885 -37.6007 55.2606 175.1132 -65.0066 177.2351 -62.9123 56.9679 -61.2459 58.6067 178.4869 -141.132 35.1663 47.8687 -135.8329 177.428 1.9126 1.2084 -174.307 -178.7477 1.5934 -2.3028 178.0383 0.6314 -178.7519 176.1337 -3.2497 1.5453 -178.8008 -178.8024 0.8515 -1.4019 179.3238 177.9782 -1.2961 0.3085 179.5832 -179.3447 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.10459999999995 AuxInfo=1/0/N:8,14,12,13,10,11,6,9,7,5,3,4,1,2/E:(3,4)(5,6)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,12.1/rA:26OOOO1CCC3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1s2;s3s5;s4s5;s6;s7;s9;s9;s10;s11;s12s13;s6;s8;s8;s8;s10;s11;s1;s2;s3;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.286218 0.000000 3.661087 2.903052 0.000000 3.148113 2.612632 3.642977 0.000000 1.419917 1.412696 2.411591 2.367635 0.000000 2.452473 2.397944 1.428988 3.593630 1.556067 0.000000 2.363261 2.442908 2.925073 1.207621 1.565913 2.644062 0.000000 3.037796 2.813262 2.437793 4.794909 2.551040 1.518335 3.975157 0.000000 3.071361 3.799199 3.364627 2.399801 2.608906 3.133724 1.484363 4.599050 0.000000 4.078628 4.514831 3.053274 3.346529 3.357965 3.262427 2.496503 4.751165 1.401649 0.000000 3.447318 4.734749 4.684580 3.206263 3.526929 4.208584 2.492993 5.553852 1.400816 2.435791 0.000000 5.127879 5.861932 4.240007 4.598226 4.625347 4.402931 3.775528 5.809699 2.416764 1.396788 2.804061 0.000000 4.641957 6.032177 5.526348 4.499733 4.748189 5.138841 3.774071 6.477718 2.416776 2.803633 1.398070 2.425810 0.000000 5.361360 6.507532 5.344640 5.065321 5.197685 5.220256 4.272026 6.589877 2.787787 2.422871 2.423410 1.399502 1.398736 0.000000 2.709467 3.363234 2.003252 4.040342 2.198683 1.117531 2.906973 2.200853 2.841859 2.786553 3.757779 3.674731 4.450836 4.417238 0.000000 4.073887 3.764326 2.621981 5.625429 3.499230 2.165166 4.783888 1.098619 5.244399 5.121290 6.263748 6.062626 7.047957 6.960964 2.599736 0.000000 2.867483 3.313692 3.381803 5.282431 2.918714 2.176381 4.392366 1.096562 4.914892 5.218688 5.636179 6.163079 6.515987 6.751217 2.512194 1.769814 0.000000 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5.101243 6.320075 6.210020 2.854633 2.792888 3.650893 2.599237 3.034114 5.836302 4.303383 3.262431 0.000000 6.012808 6.577878 4.549845 5.441905 5.397554 4.929655 4.650790 6.257520 3.404948 2.156523 3.893288 1.089230 3.412643 2.161736 4.186384 6.330103 6.683848 7.061051 2.494942 4.983789 6.920477 6.887759 5.405080 0.000000 5.263441 6.845364 6.559211 5.293621 5.583149 6.063909 4.648403 7.330018 3.404711 3.892710 2.157483 3.412617 1.089081 2.160911 5.359385 7.938083 7.253052 8.030898 4.987998 2.490836 6.167909 6.880452 7.345127 4.311874 0.000000 6.365904 7.582023 6.287628 6.136438 6.256568 6.188424 5.361610 7.507995 3.877393 3.409009 3.409774 2.160038 2.159502 1.089607 5.311818 7.802726 7.628394 8.352348 4.318169 4.313011 7.315929 7.779290 7.178131 2.488457 2.487835 0.000000 1.1989595 0.4853975 0.4327105 -10.00749 -9.95924 -9.91992 -9.91227 -9.90892 -9.90857 -9.90753 -9.90658 -9.88920 -1.02470 -0.99143 -0.94909 -0.92349 -0.79266 -0.71309 -0.69619 -0.68491 -0.64719 -0.58233 -0.56380 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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 -18.78875 -18.78128 -18.77289 -18.76571 -10.01368 -10.00749 -9.95924 -9.91992 -9.91227 -9.90892 -9.90857 -9.90753 -9.90658 -9.88920 -1.02470 -0.99143 -0.94909 -0.92349 -0.79266 -0.71309 -0.69619 -0.68491 -0.64719 -0.58233 -0.56380 -0.55409 -0.53650 -0.50248 -0.48131 -0.46086 -0.44164 -0.41935 -0.41434 -0.40339 -0.40255 -0.38643 -0.37867 -0.36604 -0.35369 -0.34113 -0.33858 -0.32731 -0.32223 -0.30891 -0.30549 -0.28974 -0.26583 -0.25186 -0.23597 -0.23349 -0.23105 -0.21368 -0.08433 -0.04225 -0.03958 0.04173 0.05290 0.06783 0.09614 0.09876 0.11028 0.11641 0.13006 0.13397 0.14001 0.14141 0.15579 0.16449 0.17299 0.18085 0.18703 0.19290 0.21239 0.21493 0.21902 0.23807 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6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13225 0.85951 0.93802 0.89827 1.13182 1.27066 1.07233 0.36378 0.46479 0.30052 1.13225 0.85951 0.93698 0.89508 1.11781 1.13213 1.22561 0.38008 0.34917 0.43640 1.13227 0.85956 0.94025 0.89823 1.16951 1.27543 1.02356 0.38378 0.49450 0.26418 1.13248 0.85918 0.97721 0.84849 1.32703 1.02544 1.04582 0.41747 0.26316 0.26628 1.17455 0.81380 0.76701 0.46471 0.80815 0.89432 0.76409 0.08809 0.11836 0.04569 1.17442 0.81407 0.74746 0.52721 0.94895 0.85292 0.75629 0.14919 0.06651 0.03540 1.17457 0.81361 0.79824 0.37040 0.95013 0.75772 0.77464 0.08697 0.11971 0.11449 1.17418 0.81428 0.72353 0.69966 0.88511 0.93391 0.92192 0.15598 0.24891 0.22271 1.17428 0.81388 0.75734 0.38648 0.88357 0.91175 0.84594 -0.07971 -0.14040 0.07833 1.17436 0.81398 0.75453 0.55102 0.92357 0.88799 0.81751 0.09831 0.10756 0.23925 1.17437 0.81399 0.75412 0.54707 0.89097 0.91828 0.81428 0.06292 0.22351 0.18370 1.17438 0.81410 0.75478 0.51882 0.89781 0.91435 0.81014 0.01352 0.18228 0.17130 1.17438 0.81413 0.75619 0.50790 0.90441 0.89968 0.81769 0.09550 0.04076 0.21457 1.17440 0.81414 0.75690 0.52052 0.91517 0.89590 0.80633 0.15228 0.03507 0.16012 0.51010 0.23721 0.50909 0.24190 0.51169 0.26233 0.50797 0.23760 0.50828 0.18913 0.51622 0.23074 0.47821 0.15539 0.46385 0.15500 0.48410 0.16489 0.51853 0.24374 0.51856 0.24642 0.51872 0.24741 0.8936 0.6428 1.5371 1.8907 -69.2819 -81.2231 -83.0219 -2.7832 -1.2212 -4.0835 8.5604 -3.3808 -5.1796 -2.7832 -1.2212 -4.0835 -15.6226 -2.9182 -8.3711 -1.5876 5.5177 12.3458 15.6503 4.8349 4.0141 4.7458 -2271.8971 -753.7804 -436.5729 -6.3836 -81.9840 -17.8768 -14.6474 -16.0047 -22.3879 -463.8571 -432.1045 -202.3242 -28.0101 -5.6142 4.0169 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.10459999999995 AuxInfo=1/0/N:8,14,12,13,10,11,6,9,7,5,3,4,1,2/E:(3,4)(5,6)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,12.1/rA:26OOOO1CCC3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1s2;s3s5;s4s5;s6;s7;s9;s9;s10;s11;s12s13;s6;s8;s8;s8;s10;s11;s1;s2;s3;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.422754 0.000000 3.699655 2.878669 0.000000 3.089695 2.615647 3.997283 0.000000 1.474333 1.443334 2.440821 2.402711 0.000000 2.406344 2.411015 1.473257 3.746926 1.539764 0.000000 2.408966 2.434184 3.061337 1.275349 1.576438 2.689345 0.000000 2.928569 2.892626 2.493730 4.920145 2.552431 1.534072 4.022054 0.000000 3.265731 3.832276 3.508258 2.404090 2.708156 3.275325 1.486933 4.752341 0.000000 4.013393 4.491075 3.125849 3.629194 3.313648 3.204333 2.560090 4.688256 1.422665 0.000000 4.057784 4.901005 4.930882 2.885622 3.849982 4.613978 2.485142 6.029363 1.424171 2.458526 0.000000 5.201236 5.894582 4.376680 4.791432 4.680009 4.493478 3.837131 5.906339 2.451045 1.411210 2.823098 0.000000 5.227231 6.210982 5.802129 4.263905 5.069905 5.579643 3.790585 7.008424 2.457820 2.836820 1.408026 2.449419 0.000000 5.712774 6.631668 5.576693 5.053252 5.409929 5.531219 4.320529 6.956648 2.835613 2.453318 2.444798 1.413989 1.415967 0.000000 2.622880 3.362388 2.056318 4.151908 2.164580 1.101228 2.928457 2.173017 3.016086 2.681407 4.279027 3.786867 5.036250 4.834989 0.000000 3.922775 3.876579 2.705662 5.824049 3.497251 2.163197 4.839971 1.103569 5.366079 5.019087 6.689148 6.108138 7.529793 7.278901 2.506401 0.000000 2.614524 3.310037 3.443121 5.203392 2.832221 2.179791 4.324994 1.102924 5.027564 5.102047 6.157958 6.253377 7.128662 7.170605 2.509216 1.796942 0.000000 3.316496 2.542754 2.808592 4.963582 2.792345 2.185982 4.298164 1.103750 5.281869 5.366542 6.557166 6.672150 7.654393 7.705453 3.094686 1.798904 1.787084 0.000000 4.050954 4.173448 2.204963 3.927746 3.120904 2.591326 2.798980 4.018537 2.184561 1.093862 3.449155 2.177356 3.928808 3.443292 2.178605 4.207636 4.609900 4.677410 0.000000 4.077575 4.897781 5.517783 2.611722 4.033978 5.090227 2.657361 6.412061 2.175266 3.444146 1.095073 3.917901 2.181426 3.442887 4.908923 7.198409 6.457877 6.822562 4.345185 0.000000 0.993094 2.533808 4.437180 2.899452 2.024045 3.265494 2.635442 3.720608 3.655112 4.647987 4.208137 5.819125 5.467893 6.164604 3.582495 4.773631 3.375854 3.892125 4.797162 3.963133 0.000000 2.857615 1.004368 3.521649 1.980641 1.976747 3.218398 2.302142 3.880959 3.779876 4.660340 4.655352 6.025586 6.023641 6.606787 4.064329 4.857222 4.249214 3.535038 4.511159 4.484494 2.681285 0.000000 3.960215 2.494327 0.992986 3.966863 2.598233 2.005903 3.297160 2.682413 4.052052 3.897944 5.436419 5.196535 6.430330 6.332393 2.874877 3.004563 3.694931 2.584549 3.056299 5.884545 4.548641 3.105870 0.000000 5.965428 6.573869 4.630849 5.734178 5.384819 4.912646 4.725391 6.224143 3.441464 2.170641 3.918078 1.095295 3.442120 2.178888 4.147159 6.233808 6.636933 7.035898 2.500703 5.012695 6.674372 6.801089 5.502262 0.000000 5.996673 7.070451 6.870023 4.942117 5.974579 6.595003 4.657642 7.993806 3.449496 3.932078 2.172930 3.442842 1.095259 2.182036 6.056855 8.553750 8.043124 8.625399 5.023919 2.514731 6.116065 6.798329 7.466981 4.348455 0.000000 6.738545 7.720114 6.531245 6.122910 6.483608 6.523463 5.416148 7.914507 3.931362 3.444579 3.437474 2.180201 2.181398 1.095762 5.759666 8.160484 8.110526 8.707095 4.346632 4.350063 7.198059 7.701190 7.317912 2.510884 2.514004 0.000000 1.2142494 0.4638598 0.3918614 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= 161 162 162 162 162 MxSgAt= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5886 NPrTT= 30220 LenC2= 5502 LenP2D= 18814. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.00D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 163 163 163 163 163 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -687.971825390771 -687.989097845122 -0.017272454351 -688.215120502456 -0.226022657333 -688.229074470817 -0.013953968361 -688.274759589696 -0.045685118880 -688.276533461816 -0.001773872119 -688.276596014001 -0.000062552185 -688.276605817771 -0.000009803770 -688.276658451892 -0.000052634121 -688.276658282063 0.000000169829 -688.276658771760 -0.000000489697 -688.276658845811 -0.000000074051 -688.276658868180 -0.000000022368 -688.276658868895 -0.000000000715 -688.276658868965 -0.000000000070 -688.276658868955 0.000000000010 -688.276658869 16 6.857764634173e+02 -3.458793796266e+03 1.160765484603e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 939524096 MDV= 847885624 LenX= 847885624 LenY= 847858287 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.51587986e-01 2.52910004e-01 6.04758033e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.019280611 -0.012864650 0.030338944 0.022287024 -0.003679064 -0.018670628 -0.003554636 0.016025907 -0.026962278 0.006065643 -0.055567711 -0.053092541 0.003481649 0.011209164 0.003669808 -0.010931669 -0.007244959 0.007997890 0.000705023 0.052903992 0.045210995 0.007196068 0.001627407 0.007577166 0.005488417 -0.005777943 -0.001198481 0.006757582 0.009232124 -0.007795810 -0.000695849 -0.009436556 0.002955551 -0.003102935 0.007772767 -0.002782104 -0.005995013 -0.005339318 0.005631844 -0.010305979 0.005321326 0.002387177 0.008434692 -0.007405805 0.000069361 -0.002506608 0.003976434 0.000008235 -0.000557414 -0.000873931 0.005818611 0.000705064 -0.002520865 -0.002977605 0.000122188 -0.000771304 0.000922450 0.001127513 -0.002440520 0.000987283 0.003394454 0.001173919 -0.001354141 -0.005252297 0.004488500 0.000527310 0.003892332 -0.003039915 -0.001108297 -0.000790201 0.003717405 -0.001689093 -0.002860072 -0.002162507 0.002467480 -0.003824364 0.001676103 0.001060873 0.055567711 0.014150914 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -688.292803936560 -688.293016084347 -0.000212147787 -688.293007505094 0.000008579252 -688.293019981727 -0.000012476633 -688.293020283326 -0.000000301598 -688.293088577414 -0.000068294088 -688.293088638855 -0.000000061441 -688.293088693614 -0.000000054759 -688.293088775371 -0.000000081757 -688.293088786392 -0.000000011022 -688.293088787234 -0.000000000842 -688.293088787245 -0.000000000010 -688.293088787252 -0.000000000007 -688.293088787 13 6.850478293921e+02 -3.426335618621e+03 1.144886954800e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884453. IVT= 101258 IEndB= 101258 NGot= 939524096 MDV= 847885624 LenX= 847885624 LenY= 847858287 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= 13530 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 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 -18.785781 -18.785568 -18.782115 -18.767596 -10.024250 -10.012196 -9.961284 -9.935669 -9.926070 -9.925155 -9.922507 -9.921251 -9.920936 -9.882540 -1.003130 -0.963406 -0.935767 -0.923548 -0.794240 -0.715064 -0.698245 -0.690938 -0.640235 -0.587243 -0.562280 -0.551877 -0.529314 -0.499234 -0.491709 -0.452931 -0.442536 -0.418743 -0.409271 -0.405094 -0.394852 -0.392052 -0.379304 -0.367719 -0.351262 -0.337492 -0.330528 -0.328807 -0.322868 -0.316535 -0.302151 -0.286956 -0.275516 -0.250555 -0.244778 -0.242855 -0.234188 -0.225352 -0.111978 -0.052326 -0.036528 0.036136 0.041783 0.075294 0.083883 0.092371 0.108685 0.116961 0.123788 0.127083 0.129240 0.140993 0.143972 0.152040 0.160450 0.173895 0.185314 0.191197 0.203730 0.207132 0.212994 0.228073 0.236999 0.253728 0.265528 0.270668 0.273266 0.288195 0.291703 0.302652 0.324897 0.329285 0.343539 0.353067 0.362431 0.373343 0.378980 0.386880 0.390334 0.403967 0.413595 0.416002 0.427007 0.433753 0.447746 0.453049 0.454992 0.480012 0.498515 0.506224 0.535281 0.554371 0.580359 0.594868 0.609733 0.610853 0.634632 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13239 0.85936 0.94844 0.91984 1.33152 1.05435 1.04194 0.53121 0.27630 0.32723 1.13233 0.85942 0.94303 0.91345 1.13616 1.10312 1.20758 0.39926 0.32091 0.43473 1.13235 0.85950 0.94342 0.91737 1.20805 1.25256 0.97807 0.43099 0.48637 0.25509 1.13255 0.85915 0.97299 0.88708 1.32122 1.04923 0.99110 0.45419 0.24238 0.34487 1.17463 0.81377 0.75942 0.51712 0.80904 0.90629 0.71958 0.04794 0.13368 0.03965 1.17443 0.81402 0.74458 0.55339 0.94970 0.86247 0.73778 0.15590 0.08247 0.02670 1.17468 0.81365 0.79502 0.42574 0.94267 0.82325 0.67217 0.03255 0.07494 0.17279 1.17421 0.81429 0.72437 0.70010 0.86707 0.92677 0.92910 0.14258 0.21131 0.23009 1.17434 0.81390 0.75473 0.44196 0.88853 0.91935 0.80523 -0.12754 -0.20193 0.19118 1.17440 0.81396 0.75730 0.57675 0.94683 0.90519 0.75416 0.10868 0.10377 0.22753 1.17442 0.81399 0.75621 0.56235 0.90518 0.94126 0.75320 0.04018 0.19236 0.21820 1.17441 0.81411 0.75445 0.53445 0.90781 0.93311 0.76601 -0.01851 0.15944 0.22571 1.17441 0.81415 0.75565 0.52692 0.92420 0.91504 0.76826 0.09011 0.02200 0.23478 1.17445 0.81414 0.75969 0.53537 0.93399 0.91101 0.74700 0.13002 -0.00246 0.21516 0.51787 0.23080 0.50834 0.26021 0.50608 0.25091 0.50729 0.25783 0.50878 0.16497 0.51251 0.22966 0.48154 0.15830 0.46404 0.15995 0.47976 0.16586 0.51505 0.24867 0.51510 0.24980 0.51521 0.24991 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O C C C C C C C C C C H H H H H H H H H H H H -0.422583 -0.449985 -0.463760 -0.254752 0.078884 -0.101439 0.072533 -0.719896 0.340261 -0.368570 -0.357365 -0.250993 -0.225532 -0.218363 0.251332 0.231450 0.243016 0.234879 0.326243 0.257822 0.360155 0.376014 0.354381 0.236283 0.235100 0.234883 0.00000 -6.16937848e-01 -6.32339186e-04 3.02873777e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5681 -0.0016 0.7698 1.7469 -72.8854 -79.5381 -85.5195 -2.5114 -2.9578 -3.4700 6.4289 -0.2238 -6.2052 -2.5114 -2.9578 -3.4700 -61.5463 -2.9901 -37.8597 -7.7080 4.3307 -6.4764 9.8565 -5.7218 8.8286 4.4700 -2472.8529 -838.4168 -344.6237 -23.9675 -95.8705 -78.5560 -15.1825 -46.2128 0.6688 -517.9576 -502.0948 -190.5938 -11.5785 4.2429 -16.7044 0 -688.2930888 4.147E-9 2.514E-5 4.7797578,-0.1663587,-4.6133991,-1.8671563,-2.1990588,-2.5798629 C01 [X(C10H12O4)] -0.6169378 -0.0006323 0.3028738 @ 0.000011441 0.000018836 0.000075422 0.000027937 -0.000037987 -0.000013146 0.000007418 0.000018904 -0.000017649 0.000033742 0.000014055 -0.000023100 -0.000064388 -0.000010089 -0.000025556 0.000026641 -0.000053996 0.000011503 0.000022083 -0.000049995 0.000053074 -0.000050500 0.000010485 0.000038650 -0.000022502 0.000077636 -0.000017492 0.000011698 -0.000014660 0.000005491 0.000011490 -0.000030058 -0.000001820 -0.000013876 -0.000002944 0.000003135 0.000004716 -0.000009293 -0.000003639 0.000006087 0.000025466 -0.000008090 -0.000020807 -0.000014857 -0.000002025 -0.000001770 -0.000002483 0.000011075 -0.000000250 -0.000017941 -0.000018047 0.000013073 -0.000001119 -0.000008177 0.000017103 0.000004480 0.000005638 -0.000002610 0.000007756 -0.000006607 0.000001278 -0.000004582 -0.000058683 -0.000016496 0.000055803 0.000026038 -0.000002355 0.000013450 -0.000014477 0.000000481 0.000004577 0.000002055 0.000000595 0.000000181 -0.000007825 -0.000000228 -0.000001627 -0.000005750 184.10459999999995 AuxInfo=1/0/N:8,14,12,13,10,11,6,9,7,5,3,4,1,2/E:(3,4)(5,6)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,12.1/rA:26OOOO1CCC3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1s2;s3s5;s4s5;s6;s7;s9;s9;s10;s11;s12s13;s6;s8;s8;s8;s10;s11;s1;s2;s3;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000179599 EM64L-G09RevD.01 7-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H12O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.10459999999995 0 1 AuxInfo=1/0/N:8,14,12,13,10,11,6,9,7,5,3,4,1,2/E:(3,4)(5,6)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,12.1/rA:26OOOO1CCC3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1s2;s3s5;s4s5;s6;s7;s9;s9;s10;s11;s12s13;s6;s8;s8;s8;s10;s11;s1;s2;s3;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1510.inp" -scrdir="/scratch/" chk=000179599-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000179599 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 16 16 16 16 12 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 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000141 0.000038 0.026017 0.008486 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.976773e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 908.1077607691 164 384 164 52 52 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.10459999999995 AuxInfo=1/0/N:8,14,12,13,10,11,6,9,7,5,3,4,1,2/E:(3,4)(5,6)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,12.1/rA:26OOOO1CCC3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1s2;s3s5;s4s5;s6;s7;s9;s9;s10;s11;s12s13;s6;s8;s8;s8;s10;s11;s1;s2;s3;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.422754 0.000000 3.699655 2.878669 0.000000 3.089695 2.615647 3.997283 0.000000 1.474333 1.443334 2.440821 2.402710 0.000000 2.406344 2.411015 1.473257 3.746925 1.539764 0.000000 2.408966 2.434184 3.061337 1.275348 1.576437 2.689345 0.000000 2.928569 2.892626 2.493731 4.920145 2.552432 1.534072 4.022055 0.000000 3.265731 3.832277 3.508258 2.404090 2.708156 3.275325 1.486933 4.752342 0.000000 4.013393 4.491075 3.125849 3.629194 3.313648 3.204334 2.560090 4.688257 1.422665 0.000000 4.057783 4.901005 4.930883 2.885622 3.849981 4.613979 2.485142 6.029364 1.424171 2.458526 0.000000 5.201235 5.894582 4.376681 4.791431 4.680009 4.493479 3.837131 5.906339 2.451044 1.411210 2.823097 0.000000 5.227230 6.210982 5.802129 4.263904 5.069904 5.579643 3.790585 7.008424 2.457820 2.836820 1.408026 2.449419 0.000000 5.712774 6.631668 5.576693 5.053252 5.409929 5.531219 4.320529 6.956648 2.835613 2.453318 2.444798 1.413989 1.415967 0.000000 2.622880 3.362388 2.056319 4.151908 2.164581 1.101228 2.928457 2.173018 3.016086 2.681407 4.279026 3.786867 5.036249 4.834989 0.000000 3.922775 3.876578 2.705661 5.824048 3.497251 2.163196 4.839971 1.103569 5.366079 5.019087 6.689148 6.108138 7.529792 7.278901 2.506401 0.000000 2.614524 3.310036 3.443122 5.203392 2.832222 2.179791 4.324994 1.102925 5.027564 5.102048 6.157958 6.253378 7.128662 7.170605 2.509216 1.796942 0.000000 3.316496 2.542753 2.808591 4.963582 2.792345 2.185982 4.298164 1.103750 5.281869 5.366542 6.557166 6.672150 7.654392 7.705453 3.094686 1.798904 1.787084 0.000000 4.050954 4.173448 2.204964 3.927745 3.120904 2.591326 2.798979 4.018537 2.184560 1.093862 3.449155 2.177356 3.928808 3.443291 2.178605 4.207635 4.609900 4.677410 0.000000 4.077574 4.897782 5.517783 2.611722 4.033977 5.090227 2.657360 6.412060 2.175266 3.444145 1.095072 3.917900 2.181426 3.442887 4.908922 7.198408 6.457877 6.822561 4.345184 0.000000 0.993095 2.533808 4.437180 2.899452 2.024045 3.265494 2.635441 3.720609 3.655112 4.647988 4.208137 5.819125 5.467893 6.164604 3.582495 4.773631 3.375854 3.892125 4.797162 3.963133 0.000000 2.857615 1.004368 3.521648 1.980641 1.976746 3.218398 2.302142 3.880958 3.779876 4.660339 4.655352 6.025586 6.023641 6.606787 4.064329 4.857222 4.249214 3.535037 4.511159 4.484494 2.681286 0.000000 3.960215 2.494327 0.992986 3.966863 2.598233 2.005903 3.297160 2.682413 4.052051 3.897944 5.436418 5.196535 6.430330 6.332393 2.874877 3.004564 3.694931 2.584549 3.056299 5.884544 4.548641 3.105869 0.000000 5.965427 6.573869 4.630849 5.734178 5.384818 4.912647 4.725390 6.224144 3.441463 2.170641 3.918078 1.095295 3.442120 2.178888 4.147159 6.233808 6.636933 7.035898 2.500703 5.012694 6.674372 6.801089 5.502262 0.000000 5.996673 7.070452 6.870024 4.942118 5.974579 6.595004 4.657642 7.993806 3.449496 3.932079 2.172930 3.442841 1.095259 2.182036 6.056855 8.553749 8.043124 8.625399 5.023919 2.514732 6.116065 6.798329 7.466981 4.348455 0.000000 6.738545 7.720115 6.531245 6.122910 6.483608 6.523463 5.416148 7.914508 3.931361 3.444579 3.437474 2.180201 2.181398 1.095762 5.759666 8.160483 8.110526 8.707095 4.346632 4.350063 7.198059 7.701190 7.317911 2.510884 2.514004 0.000000 C10H12O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.10459999999995 AuxInfo=1/0/N:8,14,12,13,10,11,6,9,7,5,3,4,1,2/E:(3,4)(5,6)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,12.1/rA:26OOOO1CCC3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;s1s2;s3s5;s4s5;s6;s7;s9;s9;s10;s11;s12s13;s6;s8;s8;s8;s10;s11;s1;s2;s3;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2142496 0.4638597 0.3918614 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= 5886 NPrTT= 30220 LenC2= 5502 LenP2D= 18814. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.00D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 163 163 163 163 163 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -687.994303067393 -688.094667403363 -0.100364335970 -688.216162092224 -0.121494688861 -687.402677765774 0.813484326449 -688.200574611280 -0.797896845506 -688.292165979095 -0.091591367815 -688.292802191796 -0.000636212700 -688.293000820181 -0.000198628385 -688.293026343933 -0.000025523752 -688.293096586157 -0.000070242224 -688.293095617991 0.000000968167 -688.293096928674 -0.000001310684 -688.293096914489 0.000000014186 -688.293096948588 -0.000000034099 -688.293096949559 -0.000000000971 -688.293096949614 -0.000000000056 -688.293096949614 0.000000000001 -688.293096950 17 6.850478144597e+02 -3.426335654402e+03 1.144886982224e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884725. IVT= 101530 IEndB= 101530 NGot= 939524096 MDV= 847885352 LenX= 847885352 LenY= 847858015 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93790944. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.19D-15 1.23D-09 XBig12= 2.85D+02 9.88D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.19D-15 1.23D-09 XBig12= 8.47D+01 1.96D+00. 78 vectors produced by pass 2 Test12= 7.19D-15 1.23D-09 XBig12= 3.44D-01 8.29D-02. 78 vectors produced by pass 3 Test12= 7.19D-15 1.23D-09 XBig12= 8.46D-05 7.61D-04. 53 vectors produced by pass 4 Test12= 7.19D-15 1.23D-09 XBig12= 1.62D-08 1.57D-05. 4 vectors produced by pass 5 Test12= 7.19D-15 1.23D-09 XBig12= 2.26D-12 1.57D-07. 2 vectors produced by pass 6 Test12= 7.19D-15 1.23D-09 XBig12= 6.45D-16 2.17D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 371 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 159.192 -9.111 124.447 -8.832 -0.234 79.440 266.533 -28.891 260.022 -30.035 5.740 144.266 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1183.500S Sat Oct 7 13:49:19 2017 -18.78579 -18.78556 -18.78211 -18.76759 -10.02426 -10.01221 -9.96129 -9.93567 -9.92607 -9.92516 -9.92251 -9.92125 -9.92094 -9.88254 -1.00313 -0.96341 -0.93576 -0.92354 -0.79424 -0.71506 -0.69825 -0.69094 -0.64024 -0.58724 -0.56228 -0.55188 -0.52932 -0.49923 -0.49171 -0.45293 -0.44254 -0.41874 -0.40927 -0.40509 -0.39485 -0.39205 -0.37931 -0.36772 -0.35126 -0.33749 -0.33053 -0.32881 -0.32287 -0.31653 -0.30215 -0.28696 -0.27551 -0.25055 -0.24478 -0.24285 -0.23418 -0.22535 -0.11198 -0.05232 -0.03653 0.03614 0.04179 0.07530 0.08388 0.09236 0.10868 0.11696 0.12379 0.12709 0.12924 0.14099 0.14397 0.15204 0.16045 0.17390 0.18532 0.19120 0.20373 0.20714 0.21300 0.22808 0.23699 0.25373 0.26553 0.27067 0.27325 0.28819 0.29170 0.30265 0.32489 0.32930 0.34353 0.35308 0.36244 0.37332 0.37898 0.38687 0.39033 0.40397 0.41359 0.41601 0.42701 0.43375 0.44773 0.45306 0.45498 0.48000 0.49852 0.50623 0.53525 0.55437 0.58036 0.59486 0.60972 0.61085 0.63464 0.64602 0.66742 0.67509 0.69338 0.72677 0.75491 0.77030 0.79881 0.82288 0.82954 0.86901 0.87124 0.89234 0.89925 0.91398 0.92301 0.92966 0.95836 0.96823 0.99272 1.01199 1.02113 1.05497 1.08614 1.10519 1.11356 1.13074 1.15677 1.17227 1.18660 1.22832 1.28256 1.35321 1.40433 1.49741 1.60133 1.65866 1.76479 1.82220 22.28092 22.46074 22.51264 22.53779 22.58221 22.59914 22.64696 22.65915 22.67042 22.76498 41.48790 41.50197 41.54197 41.54573 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O C C C C C C C C C C H H H H H H H H H H H H -0.422538 -0.449960 -0.463775 -0.254678 0.078670 -0.101269 0.072409 -0.719889 0.340363 -0.368636 -0.357293 -0.250950 -0.225515 -0.218390 0.251288 0.231446 0.243014 0.234878 0.326209 0.257826 0.360154 0.376011 0.354368 0.236259 0.235103 0.234897 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O O C C C C C C C C C C -0.062384 -0.073950 -0.109407 -0.254678 0.078670 0.150019 0.072409 -0.010552 0.340363 -0.042427 -0.099467 -0.014691 0.009588 0.016507 0.00000 -6.09797131e-01 -3.27636739e-03 3.16968614e-01 1.59192155e+02 -9.11084839e+00 1.24447132e+02 -8.83223336e+00 -2.34348820e-01 7.94398398e+01 -8.2038 -1.4020 -0.0011 -0.0009 -0.0009 15.9418 37.6813 52.8772 102.5470 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.6123 52.6921 102.5440 119.3560 134.4751 183.6896 215.5500 236.8274 240.6137 260.0099 288.3529 318.8251 373.1873 400.2905 403.7946 417.2743 432.0965 463.4821 520.7757 569.9366 613.0875 633.6115 667.6393 696.7312 703.0708 722.2203 791.8469 860.3103 865.0132 899.3894 939.1383 953.9092 970.9976 986.0975 994.5234 1001.9406 1010.2463 1031.6533 1035.0899 1090.8920 1104.9585 1124.7191 1175.7851 1200.5985 1220.8682 1249.8514 1280.8703 1317.2648 1330.1941 1374.2961 1379.8746 1383.5401 1404.4243 1434.1815 1461.2740 1479.4695 1480.1362 1535.4101 1581.6624 1607.7128 2998.8129 3074.5116 3104.1961 3107.2729 3131.0985 3141.8125 3152.7618 3161.3203 3170.7221 3347.8554 3536.7561 3544.0490 7.1921 4.3846 4.0460 4.8112 4.6663 4.9257 1.9983 1.7014 2.0232 2.6746 1.9937 4.4253 4.2974 2.4634 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