Gaussian 09 GINC-KIMIK2022 CBGUSER 000244185 EM64L-G09RevD.01 24-Jan-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 124.09570000000001 0 1 AuxInfo=1/0/N:9,10,8,6,7,4,3,2,5,1/E:(1,2)/CRV:3.3,5.3/rA:26OCCCCCC3C3CCHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s2;s6s7;s5;s5;s2;s3;s3;s4;s4;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11035.inp" -scrdir="/scratch/" chk=000244185.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 000244185 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 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 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 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 9 9 9 10 10 10 5 26 3 4 7 11 5 12 13 6 14 15 9 10 8 16 17 8 18 19 20 21 22 23 24 25 1.45 0.9711 1.5361 1.5564 1.5197 1.114 1.54 1.1126 1.1063 1.5473 1.107 1.0991 1.5305 1.5369 1.5085 1.1041 1.1032 1.3382 1.0752 1.0767 1.0978 1.095 1.0939 1.094 1.0939 1.0969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 5 3 3 3 4 4 7 2 2 2 5 5 12 2 2 2 6 6 14 1 1 1 3 3 9 4 4 4 8 8 16 2 2 8 6 6 7 5 5 5 20 20 21 5 5 5 23 23 24 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 26 4 7 11 7 11 11 5 12 13 12 13 13 6 14 15 14 15 15 3 9 10 9 10 10 8 16 17 16 17 17 8 18 18 7 19 19 20 21 22 21 22 22 23 24 25 24 25 25 111.4985 113.3836 110.5224 109.6682 104.1954 109.867 109.0255 115.6759 108.6606 109.1552 107.7011 109.2102 105.998 106.4033 110.7303 110.8965 111.3728 111.2799 106.2324 103.618 108.7772 107.6912 114.7052 110.7295 110.8417 104.8825 111.4317 111.6327 111.0639 111.3084 106.6181 112.2194 120.2029 127.5773 112.297 120.1496 127.5534 110.6893 111.4354 112.2355 107.6709 107.216 107.3666 111.7812 111.9279 110.7355 107.3578 107.8392 106.9645 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 26 26 26 4 4 4 7 7 7 11 11 11 3 3 3 7 7 7 11 11 11 3 3 4 4 11 11 2 2 2 12 12 12 13 13 13 2 2 2 14 14 14 15 15 15 1 1 1 3 3 3 10 10 10 1 1 1 3 3 3 9 9 9 4 4 16 16 17 17 2 2 18 18 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 5 5 5 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 8 3 9 10 5 12 13 5 12 13 5 12 13 6 14 15 6 14 15 6 14 15 8 18 8 18 8 18 1 9 10 1 9 10 1 9 10 8 16 17 8 16 17 8 16 17 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 7 19 7 19 7 19 6 19 6 19 179.7166 57.2657 -62.9255 64.7974 -56.4301 -171.5969 -178.6423 60.1301 -55.0367 -58.4144 -179.642 65.1912 120.2601 -0.9121 -118.5852 0.0382 -121.134 121.1929 -116.6375 122.1904 4.5173 -122.4703 57.7388 -0.3421 179.867 116.9175 -62.8734 -78.6983 39.7275 166.0874 43.0438 161.4696 -72.1705 157.7248 -83.8494 42.5105 0.2313 -120.0222 120.8875 120.9913 0.7379 -118.3525 -120.6777 119.0689 -0.0215 47.7879 167.5802 -71.9602 -67.6891 52.1031 172.5628 166.0089 -74.1988 46.2608 -176.4173 63.1058 -56.1508 -63.7762 175.7469 56.4904 64.7041 -55.7728 -175.0293 -0.4689 179.5526 120.0285 -59.95 -121.3393 58.6822 0.5223 -179.5012 -179.7058 0.2708 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 156 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= 4278 NPrTT= 21168 LenC2= 4138 LenP2D= 14631. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 2.30D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00121 0.00166 0.00257 0.00331 0.00392 0.00598 0.00967 0.01196 0.01772 0.03081 0.03488 0.03716 0.03949 0.04283 0.04594 0.04659 0.05299 0.05403 0.05450 0.05522 0.05555 0.05788 0.06153 0.06609 0.07205 0.07529 0.08109 0.08238 0.09121 0.10248 0.12081 0.12181 0.13890 0.15543 0.15834 0.15965 0.15983 0.16008 0.16025 0.16186 0.16471 0.16656 0.17067 0.20095 0.21651 0.22406 0.25948 0.26976 0.28739 0.28962 0.29270 0.29702 0.30357 0.32034 0.32359 0.32821 0.32940 0.33260 0.33371 0.33689 0.33809 0.33962 0.34109 0.34275 0.34341 0.34432 0.35015 0.36138 0.36496 0.36571 0.52398 0.54780 RFO step: Lambda=-4.86187161D-08. 1 2 0.00114735 0.00000079 0.00000119 0.00000103 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 A43 A44 A45 A46 A47 A48 A49 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 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 2.82146 1.87497 2.92896 2.96109 2.88818 2.10261 2.92862 2.09307 2.09726 2.95366 2.08598 2.08352 2.92096 2.92379 2.87871 2.09180 2.09855 2.56643 2.07297 2.07079 2.08445 2.08955 2.09267 2.08941 2.09332 2.08695 1.88690 2.01365 1.96244 1.88780 1.78846 1.92052 1.88656 2.04921 1.89763 1.89603 1.87855 1.86920 1.86521 1.85428 1.89644 1.96049 1.92328 1.97022 1.85881 1.83841 1.90504 1.89623 1.97447 1.91486 1.93124 1.80178 1.96037 1.95368 1.96722 1.92544 1.85757 1.96312 2.13359 2.18583 1.94810 2.14902 2.18541 1.93285 1.94341 1.92933 1.89304 1.88337 1.87984 1.94389 1.93534 1.92272 1.87820 1.89367 1.88830 -3.08342 1.07463 -1.03276 1.22369 -0.91293 -2.93671 -3.01695 1.12962 -0.89417 -0.93511 -3.07173 1.18767 2.46788 0.39882 -1.65310 0.32955 -1.73952 2.49175 -1.67382 2.54030 0.48838 -2.38366 0.79480 -0.21102 2.96744 1.81697 -1.28776 -1.18744 0.89202 3.05773 0.95893 3.03839 -1.07908 2.95913 -1.24459 0.92112 -0.33252 -2.45642 1.73814 1.71877 -0.40514 -2.49376 -2.48864 1.67063 -0.41799 0.89304 3.00093 -1.19339 -1.14757 0.96032 3.04919 2.97889 -1.19641 0.89246 -3.12769 1.06438 -1.02552 -1.12635 3.06571 0.97581 1.06435 -1.02677 -3.11667 0.21304 -2.96555 2.33232 -0.84627 -1.87715 1.22745 -0.00054 -3.10420 3.10288 -0.00078 -0.00004 0.00002 -0.00001 -0.00006 0.00001 0.00001 0.00003 0.00000 -0.00002 -0.00004 0.00003 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00004 0.00002 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00007 0.00004 -0.00004 -0.00001 0.00000 -0.00002 0.00000 0.00008 -0.00006 0.00000 -0.00002 0.00004 -0.00005 0.00002 -0.00003 -0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00004 -0.00006 -0.00005 -0.00008 0.00006 0.00016 -0.00002 -0.00006 -0.00001 0.00002 0.00003 -0.00003 0.00005 0.00011 0.00009 -0.00006 0.00011 -0.00011 -0.00012 -0.00004 -0.00001 0.00006 -0.00002 -0.00001 0.00002 0.00006 -0.00012 0.00018 -0.00022 0.00016 -0.00005 0.00007 -0.00007 0.00000 0.00006 -0.00005 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00002 0.00030 0.00035 0.00030 0.00011 0.00012 0.00005 0.00011 0.00012 0.00005 0.00001 0.00002 -0.00005 -0.00094 -0.00117 -0.00104 -0.00089 -0.00112 -0.00099 -0.00096 -0.00119 -0.00106 0.00060 0.00052 0.00054 0.00046 0.00074 0.00065 0.00037 0.00033 0.00033 0.00035 0.00030 0.00030 0.00041 0.00036 0.00036 0.00092 0.00121 0.00123 0.00114 0.00143 0.00145 0.00099 0.00128 0.00130 -0.00037 -0.00035 -0.00037 -0.00031 -0.00028 -0.00031 -0.00030 -0.00027 -0.00030 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00061 -0.00056 -0.00084 -0.00078 -0.00093 -0.00088 0.00005 -0.00001 0.00013 0.00007 -0.00006 0.00003 0.00003 -0.00022 -0.00002 0.00001 0.00020 0.00002 -0.00006 -0.00019 0.00015 0.00003 0.00000 -0.00014 0.00003 0.00002 -0.00003 -0.00008 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00028 -0.00018 0.00009 -0.00010 -0.00008 -0.00037 0.00017 -0.00017 0.00025 0.00004 0.00012 -0.00002 0.00013 -0.00022 -0.00023 0.00008 0.00025 0.00022 -0.00016 -0.00018 -0.00001 0.00013 -0.00001 0.00004 -0.00018 0.00006 -0.00017 0.00022 0.00003 -0.00011 0.00004 0.00006 0.00000 -0.00001 0.00001 -0.00022 -0.00008 0.00019 0.00001 0.00010 0.00002 -0.00016 0.00001 0.00000 0.00002 0.00005 0.00010 0.00128 0.00125 0.00146 -0.00036 -0.00057 -0.00072 -0.00004 -0.00025 -0.00039 -0.00009 -0.00030 -0.00044 0.00049 0.00070 0.00045 0.00009 0.00030 0.00004 0.00017 0.00039 0.00013 -0.00046 -0.00029 -0.00025 -0.00009 -0.00035 -0.00019 0.00090 0.00084 0.00093 0.00107 0.00101 0.00110 0.00135 0.00129 0.00138 0.00010 0.00037 0.00041 0.00011 0.00038 0.00043 0.00033 0.00060 0.00064 0.00095 0.00076 0.00085 0.00079 0.00059 0.00069 0.00063 0.00043 0.00053 -0.00149 -0.00142 -0.00154 -0.00126 -0.00118 -0.00131 -0.00118 -0.00110 -0.00123 -0.00026 -0.00022 -0.00054 -0.00049 -0.00046 -0.00042 0.00033 0.00028 0.00016 0.00011 -0.00006 0.00002 0.00010 -0.00019 -0.00006 0.00000 0.00020 0.00000 -0.00006 -0.00011 0.00010 0.00003 -0.00002 -0.00011 -0.00001 0.00004 -0.00006 -0.00011 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00005 -0.00007 0.00023 -0.00025 0.00015 0.00005 -0.00010 -0.00042 0.00016 -0.00015 0.00028 0.00001 0.00017 0.00010 0.00021 -0.00028 -0.00012 -0.00002 0.00013 0.00018 -0.00017 -0.00012 -0.00003 0.00013 0.00001 0.00011 -0.00030 0.00024 -0.00039 0.00038 -0.00002 -0.00003 -0.00004 0.00006 0.00006 -0.00006 0.00000 -0.00020 -0.00008 0.00017 0.00001 0.00010 0.00001 -0.00016 0.00002 0.00001 0.00002 0.00005 0.00007 0.00158 0.00160 0.00177 -0.00025 -0.00046 -0.00067 0.00007 -0.00013 -0.00034 -0.00008 -0.00028 -0.00049 -0.00045 -0.00047 -0.00059 -0.00080 -0.00082 -0.00094 -0.00079 -0.00081 -0.00093 0.00014 0.00023 0.00029 0.00037 0.00038 0.00047 0.00128 0.00117 0.00126 0.00142 0.00131 0.00140 0.00176 0.00165 0.00174 0.00101 0.00157 0.00165 0.00125 0.00181 0.00189 0.00131 0.00187 0.00195 0.00058 0.00041 0.00048 0.00048 0.00031 0.00038 0.00033 0.00016 0.00023 -0.00148 -0.00141 -0.00152 -0.00126 -0.00119 -0.00130 -0.00120 -0.00113 -0.00124 -0.00087 -0.00078 -0.00137 -0.00128 -0.00139 -0.00130 0.00037 0.00028 0.00028 0.00019 2.82140 1.87499 2.92906 2.96091 2.88812 2.10261 2.92882 2.09307 2.09719 2.95355 2.08608 2.08355 2.92093 2.92368 2.87869 2.09184 2.09850 2.56632 2.07295 2.07077 2.08443 2.08954 2.09266 2.08938 2.09331 2.08694 1.88685 2.01358 1.96266 1.88755 1.78861 1.92057 1.88647 2.04879 1.89779 1.89588 1.87883 1.86921 1.86538 1.85437 1.89665 1.96020 1.92316 1.97019 1.85894 1.83859 1.90487 1.89610 1.97444 1.91499 1.93125 1.80189 1.96006 1.95392 1.96683 1.92582 1.85755 1.96309 2.13356 2.18589 1.94816 2.14896 2.18541 1.93264 1.94333 1.92950 1.89305 1.88347 1.87985 1.94373 1.93536 1.92273 1.87822 1.89371 1.88838 -3.08184 1.07624 -1.03100 1.22343 -0.91338 -2.93738 -3.01688 1.12948 -0.89451 -0.93519 -3.07201 1.18718 2.46743 0.39836 -1.65369 0.32874 -1.74033 2.49080 -1.67461 2.53950 0.48745 -2.38351 0.79503 -0.21073 2.96781 1.81735 -1.28730 -1.18617 0.89319 3.05899 0.96035 3.03970 -1.07768 2.96089 -1.24294 0.92286 -0.33150 -2.45485 1.73978 1.72002 -0.40333 -2.49188 -2.48733 1.67251 -0.41604 0.89362 3.00134 -1.19291 -1.14709 0.96063 3.04957 2.97922 -1.19625 0.89269 -3.12917 1.06297 -1.02704 -1.12762 3.06452 0.97451 1.06315 -1.02790 -3.11791 0.21217 -2.96633 2.33095 -0.84755 -1.87854 1.22615 -0.00017 -3.10393 3.10317 -0.00060 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000058 0.000011 0.004530 0.001147 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.602998e-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 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 8 9 9 9 10 10 10 5 26 3 4 7 11 5 12 13 6 14 15 9 10 8 16 17 8 18 19 20 21 22 23 24 25 1.4931 0.9922 1.5499 1.5669 1.5284 1.1127 1.5498 1.1076 1.1098 1.563 1.1039 1.1025 1.5457 1.5472 1.5233 1.1069 1.1105 1.3581 1.097 1.0958 1.103 1.1057 1.1074 1.1057 1.1077 1.1044 -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|-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 A43 A44 A45 A46 A47 A48 A49 5 3 3 3 4 4 7 2 2 2 5 5 12 2 2 2 6 6 14 1 1 1 3 3 9 4 4 4 8 8 16 2 2 8 6 6 7 5 5 5 20 20 21 5 5 5 23 23 24 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 26 4 7 11 7 11 11 5 12 13 12 13 13 6 14 15 14 15 15 3 9 10 9 10 10 8 16 17 16 17 17 8 18 18 7 19 19 20 21 22 21 22 22 23 24 25 24 25 25 108.1115 115.3736 112.4393 108.1632 102.4712 110.0377 108.092 117.4112 108.7261 108.6346 107.6332 107.0975 106.8684 106.2424 108.6579 112.3276 110.196 112.8851 106.502 105.3331 109.151 108.6458 113.1286 109.7133 110.652 103.2343 112.3207 111.9379 112.7135 110.3196 106.4308 112.4784 122.2458 125.2386 111.618 123.1298 125.2147 110.7439 111.3493 110.5426 108.4631 107.9093 107.7068 111.3768 110.8866 110.1638 107.613 108.4992 108.1918 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 26 26 26 4 4 4 7 7 7 11 11 11 3 3 3 7 7 7 11 11 11 3 3 4 4 11 11 2 2 2 12 12 12 13 13 13 2 2 2 14 14 14 15 15 15 1 1 1 3 3 3 10 10 10 1 1 1 3 3 3 9 9 9 4 4 16 16 17 17 2 2 18 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 5 5 5 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 3 9 10 5 12 13 5 12 13 5 12 13 6 14 15 6 14 15 6 14 15 8 18 8 18 8 18 1 9 10 1 9 10 1 9 10 8 16 17 8 16 17 8 16 17 20 21 22 20 21 22 20 21 22 23 24 25 23 24 25 23 24 25 7 19 7 19 7 19 6 19 6 -176.6671 61.5719 -59.173 70.1121 -52.3069 -168.2613 -172.8586 64.7224 -51.232 -53.578 -175.9971 68.0485 141.3993 22.8508 -94.7158 18.8816 -99.6669 142.7665 -95.9028 145.5487 27.9822 -136.5735 45.5386 -12.0904 170.0217 104.1045 -73.7834 -68.0354 51.109 175.195 54.9427 174.0871 -61.8269 169.5457 -71.3099 52.7762 -19.0517 -140.7428 99.588 98.4781 -23.2129 -142.8822 -142.5887 95.7202 -23.949 51.1674 171.9405 -68.3763 -65.7509 55.0222 174.7054 170.6778 -68.549 51.1342 -179.2032 60.9844 -58.758 -64.5353 175.6523 55.9099 60.9826 -58.8298 -178.5721 12.2062 -169.9137 133.6321 -48.4878 -107.5525 70.3275 -0.0308 -177.8578 177.7821 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 124.09570000000001 AuxInfo=1/0/N:9,10,8,6,7,4,3,2,5,1/E:(1,2)/CRV:3.3,5.3/rA:26OCCCCCC3C3CCHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s2;s6s7;s5;s5;s2;s3;s3;s4;s4;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.102400 0.000000 2.350641 1.536114 0.000000 2.977189 1.556353 2.584488 0.000000 1.449962 2.604082 1.540012 3.199520 0.000000 4.302926 2.485268 3.616071 1.547321 4.569245 0.000000 4.408386 1.519744 2.511194 2.427328 3.922820 2.366023 0.000000 4.921325 2.374537 3.477570 2.422555 4.793825 1.508503 1.338174 0.000000 2.423561 2.997429 2.585433 3.553062 1.530545 5.053967 4.445167 5.352740 0.000000 2.412260 3.925108 2.531676 4.662542 1.536939 5.927585 5.025576 5.991346 2.525594 0.000000 3.594045 1.113955 2.180000 2.200339 2.854683 3.212642 2.157376 3.087359 2.665861 4.171570 0.000000 2.419307 2.165892 1.112563 2.790258 2.156695 3.524300 2.742718 3.422898 3.491646 2.850293 3.092266 0.000000 3.293018 2.167694 1.106334 3.524357 2.171821 4.389272 2.706915 3.898419 3.030524 2.633742 2.538485 1.772070 0.000000 2.194258 2.206195 2.585213 1.106974 2.868461 2.206363 3.194744 3.194196 3.495700 4.232344 2.956160 2.520775 3.666894 0.000000 3.357734 2.202380 3.312279 1.099085 3.588664 2.199226 3.190518 3.184940 3.488978 5.121754 2.328470 3.728347 4.215367 1.764532 0.000000 4.413767 3.245606 4.043510 2.204898 4.936598 1.104061 3.113494 2.166036 5.642808 6.182315 4.126975 3.652429 4.875046 2.354196 2.940846 0.000000 5.096721 3.252922 4.552289 2.206749 5.393050 1.103169 3.123333 2.168413 5.642574 6.828820 3.711325 4.580044 5.310728 2.945460 2.352895 1.769912 0.000000 5.069125 2.260489 2.874315 3.450970 4.337503 3.411498 1.075225 2.168344 4.849083 5.211091 2.637214 3.162981 2.631028 4.165000 4.162471 4.103857 4.115541 0.000000 5.933190 3.421974 4.443100 3.445831 5.819997 2.250847 2.169388 1.076674 6.413853 6.946766 4.076138 4.281926 4.746002 4.166500 4.154625 2.636464 2.632792 2.650115 0.000000 2.594901 2.784039 2.912919 2.968917 2.175966 4.483753 4.271436 4.986130 1.097752 3.472421 2.358440 3.775960 3.564159 3.040774 2.624853 5.139385 4.906788 4.850995 6.053441 0.000000 3.376958 3.119185 2.805647 4.034947 2.183207 5.423610 4.383079 5.457970 1.094953 2.905649 2.517425 3.860766 2.875441 4.215303 3.980382 6.139937 5.986440 4.573211 6.470721 1.770227 0.000000 2.804097 4.069404 3.534215 4.468973 2.192354 6.003574 5.530130 6.406269 1.093930 2.698900 3.736963 4.328128 3.939265 4.256379 4.306014 6.522557 6.557578 5.927041 7.473812 1.764254 1.763705 0.000000 3.379737 4.180155 2.829043 5.203954 2.192452 6.418143 5.131926 6.255282 2.832591 1.094003 4.265022 3.319780 2.492671 4.966945 5.653227 6.785381 7.310661 5.101135 7.168075 3.875566 2.789414 3.051095 0.000000 2.713516 4.773461 3.496033 5.329178 2.194207 6.688965 5.994268 6.910853 2.764596 1.093915 4.921711 3.808915 3.689620 4.796661 5.642038 6.914443 7.530702 6.239829 7.899101 3.710797 3.273776 2.486079 1.762828 0.000000 2.641900 4.261209 2.756521 4.914256 2.181582 6.001279 5.163558 6.025889 3.481746 1.096946 4.745867 2.637389 2.859986 4.361473 5.548921 6.082099 6.990328 5.338191 6.902405 4.313264 3.903389 3.715380 1.770707 1.760737 0.000000 0.971092 3.969721 3.234698 3.751318 2.019268 5.117747 5.338158 5.839722 2.604491 2.631000 4.313645 3.352876 4.091824 2.936322 3.931496 5.201535 5.823297 5.993054 6.859477 2.801341 3.654053 2.590576 3.652205 2.520392 2.950097 0.000000 2.7309478 0.7613876 0.7098000 -9.88001 -9.87828 -9.87739 -9.87593 -9.86365 -0.93169 -0.75658 -0.71449 -0.65334 -0.62709 -0.62302 -0.58447 -0.52108 -0.48026 -0.46510 -0.44015 -0.43410 -0.40745 -0.39459 -0.37584 -0.35856 -0.34797 -0.34140 -0.32753 -0.31638 -0.30849 -0.29667 -0.29242 -0.28616 -0.27144 -0.26552 -0.25425 -0.21089 -0.19389 0.00103 0.05251 0.09442 0.09935 0.11907 0.12078 0.12480 0.13178 0.13681 0.14132 0.14591 0.16169 0.16356 0.16831 0.17747 0.17938 0.18524 0.19279 0.20535 0.21189 0.23826 0.24079 0.24393 0.26045 0.27077 0.28215 0.28604 0.29753 0.31199 0.31733 0.32519 0.32831 0.34028 0.34734 0.36795 0.37896 0.38894 0.40050 0.40799 0.41926 0.43169 0.44516 0.46947 0.47832 0.48112 0.49185 0.50707 0.53218 0.53480 0.56229 0.60068 0.63351 0.68589 0.69758 0.73810 0.75545 0.84914 0.87172 0.90396 0.91981 0.94243 0.95829 0.96659 0.98582 1.00932 1.03439 1.04804 1.07593 1.08787 1.12313 1.13374 1.14155 1.15666 1.18156 1.19101 1.21621 1.26828 1.30347 1.34793 1.38835 1.45000 1.50713 1.73869 22.41590 22.51521 22.58589 22.62331 22.64660 22.65593 22.70498 22.71746 22.74523 41.54377 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 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0.03477 -0.04296 1.16690 0.26281 -0.16335 -0.65301 -0.22698 -0.05752 -0.67901 0.28141 0.29899 -0.11065 -0.17201 0.19502 -0.07607 -0.41340 0.21693 -0.11134 0.21930 -0.05379 -0.12144 0.11100 -0.05695 -0.18185 0.18366 -0.37263 0.11320 0.35590 0.03085 -0.05926 0.15978 -0.03052 0.08068 -0.06558 -0.02979 0.14982 0.05811 0.05654 0.00711 -0.04957 0.10127 0.15918 0.41286 -0.40654 -0.11535 0.39584 0.21662 0.22322 0.20613 -0.07892 -0.42933 -0.24444 0.05046 -0.07533 0.25529 0.35879 0.63789 0.06619 0.63183 -0.10147 -1.66389 -0.65818 0.50048 0.22210 -0.48280 -0.24513 -0.21810 0.18803 0.07755 -0.14036 -0.10003 0.38988 -0.00242 -0.21952 -0.08299 0.19332 0.21403 0.02436 -0.21893 -0.02847 0.18726 0.17260 -0.46415 0.24016 -0.02555 -0.01389 0.00069 -0.02945 0.01748 -0.01973 0.02148 0.04898 -0.00459 -0.01785 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 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 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|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|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13229 0.85950 0.93937 0.91677 1.15768 1.00172 1.30551 0.38622 0.24986 0.52152 1.17432 0.81407 0.72778 0.57491 0.87611 0.85782 0.89203 0.01550 0.01075 0.14562 1.17430 0.81409 0.72656 0.64566 0.86056 0.90470 0.89999 0.05076 0.22308 0.19922 1.17427 0.81422 0.72306 0.63415 0.86836 0.87505 0.92516 0.10633 0.14132 0.23542 1.17450 0.81398 0.75141 0.42702 0.90554 0.72229 0.87411 0.05552 -0.05941 -0.03669 1.17428 0.81422 0.72823 0.62825 0.87836 0.88192 0.91326 0.11844 0.12090 0.21431 1.17445 0.81403 0.75720 0.47746 0.89181 0.93393 0.77270 0.04797 0.18930 0.22004 1.17447 0.81414 0.75934 0.47893 0.93187 0.89054 0.77016 0.15813 0.01867 0.24355 1.17421 0.81424 0.72631 0.70385 0.92620 0.92791 0.87814 0.23155 0.27868 0.13538 1.17423 0.81422 0.72822 0.68818 0.89017 0.91785 0.91748 0.17178 0.23247 0.22410 0.51686 0.26391 0.50794 0.25440 0.51539 0.28599 0.50724 0.21069 0.52024 0.27698 0.51443 0.26946 0.51500 0.27232 0.52465 0.22884 0.52352 0.23954 0.51223 0.23621 0.51361 0.26307 0.51585 0.27389 0.51434 0.27020 0.51617 0.27872 0.51202 0.24685 0.49895 0.17054 -1.8546 -0.1906 -0.7532 2.0108 -56.8423 -60.6107 -64.2592 -1.2121 1.5251 -1.1245 3.7284 -0.0400 -3.6884 -1.2121 1.5251 -1.1245 2.4088 1.5302 -1.1553 -1.6934 13.8702 3.2378 4.7126 1.7277 -0.8334 -0.8190 -1647.7128 -364.2878 -285.1340 -45.7301 37.8522 -26.8030 18.3848 17.0504 14.6085 -328.3311 -347.6412 -115.4370 1.2679 9.0280 6.6227 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 0 124.09570000000001 AuxInfo=1/0/N:9,10,8,6,7,4,3,2,5,1/E:(1,2)/CRV:3.3,5.3/rA:26OCCCCCC3C3CCHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s2;s6s7;s5;s5;s2;s3;s3;s4;s4;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.090309 0.000000 2.419644 1.549938 0.000000 3.031432 1.566943 2.634213 0.000000 1.493054 2.648720 1.549757 3.344463 0.000000 4.576939 2.503669 3.823291 1.563008 4.813139 0.000000 4.492701 1.528358 2.558632 2.413611 3.981105 2.385247 0.000000 5.138898 2.401560 3.633714 2.419454 4.964567 1.523346 1.358095 0.000000 2.476411 3.114056 2.583178 3.899939 1.545703 5.304203 4.495189 5.499794 0.000000 2.469853 3.970642 2.532430 4.744564 1.547202 6.162917 5.076011 6.152425 2.543612 0.000000 3.456326 1.112653 2.171513 2.210896 2.845467 3.058934 2.151756 3.011207 2.710681 4.237575 0.000000 2.576873 2.175175 1.107606 2.815952 2.160667 3.883119 2.832856 3.696970 3.511680 2.752883 3.082820 0.000000 3.370380 2.175614 1.109820 3.558343 2.155174 4.539009 2.725967 4.008362 2.888885 2.669740 2.541893 1.780978 0.000000 2.646016 2.186436 2.652173 1.103852 3.258738 2.202899 2.984621 2.997051 4.178837 4.460085 3.047206 2.428906 3.685135 0.000000 2.924259 2.232395 3.202904 1.102550 3.452336 2.235829 3.324726 3.331906 3.686661 4.945516 2.419254 3.560709 4.159646 1.767911 0.000000 5.003621 3.400296 4.510472 2.232147 5.463328 1.106934 3.228586 2.201836 6.127571 6.725870 4.087470 4.325862 5.294316 2.400572 2.847151 0.000000 5.192833 3.111018 4.576275 2.230058 5.428715 1.110507 3.045732 2.174559 5.640968 6.876408 3.308229 4.816677 5.249949 3.066113 2.443844 1.775933 0.000000 5.145447 2.308306 2.893030 3.465547 4.365959 3.443563 1.096966 2.183327 4.844164 5.230066 2.734748 3.182638 2.619413 3.951176 4.347141 4.233074 4.044816 0.000000 6.203613 3.456885 4.606472 3.472343 6.003645 2.312158 2.182104 1.095815 6.546051 7.119414 4.005518 4.584538 4.851217 3.968137 4.356847 2.672723 2.751849 2.622919 0.000000 2.667439 2.851344 2.892293 3.387961 2.194009 4.713200 4.273099 5.093186 1.103042 3.502606 2.238077 3.842571 3.378883 3.875441 2.955149 5.576804 4.874760 4.793451 6.148584 0.000000 3.445353 3.345106 2.819077 4.461787 2.203702 5.707902 4.484758 5.634974 1.105741 2.878516 2.789299 3.846547 2.695136 4.856455 4.391582 6.623999 6.018216 4.599221 6.605103 1.792176 0.000000 2.804094 4.171624 3.537894 4.783820 2.194722 6.246851 5.586788 6.556211 1.107394 2.727182 3.776672 4.339923 3.840480 4.955665 4.424625 7.011578 6.550028 5.940349 7.616687 1.787254 1.787130 0.000000 3.444907 4.266159 2.830631 5.322620 2.205319 6.637641 5.186045 6.399565 2.816777 1.105668 4.415769 3.192517 2.508909 5.177603 5.598836 7.294027 7.327544 5.116134 7.301995 3.860784 2.710262 3.063159 0.000000 2.739714 4.826878 3.505196 5.443203 2.200680 6.940761 6.054774 7.084750 2.792876 1.107739 4.977663 3.744761 3.718031 5.135226 5.457031 7.479867 7.587924 6.270069 8.089462 3.762531 3.256006 2.515874 1.786280 0.000000 2.709229 4.241092 2.741054 4.868031 2.188936 6.205617 5.181243 6.165351 3.504363 1.104366 4.757373 2.499468 2.948461 4.364210 5.223143 6.616962 7.047528 5.334674 7.071981 4.349017 3.878378 3.751869 1.793597 1.791806 0.000000 0.992190 4.003059 3.290452 3.912642 2.033393 5.461763 5.446784 6.099282 2.653274 2.625624 4.217157 3.481821 4.130095 3.541822 3.615159 5.864206 5.995577 6.074679 7.172135 2.921559 3.694833 2.566141 3.648915 2.470148 2.969042 0.000000 2.7425456 0.7161666 0.6646876 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= 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 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= 4278 NPrTT= 21168 LenC2= 4124 LenP2D= 14502. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 2.39D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 26 MxSgA2= 26. 1 Closed 1 0 1 -426.874099130828 -426.953550400972 -0.079451270144 -427.157098518406 -0.203548117434 -427.163066388875 -0.005967870469 -427.166201947816 -0.003135558940 -427.166345095290 -0.000143147474 -427.166366036074 -0.000020940784 -427.166368884800 -0.000002848726 -427.166467964184 -0.000099079385 -427.166468254618 -0.000000290434 -427.166468236943 0.000000017676 -427.166468268896 -0.000000031954 -427.166468270546 -0.000000001650 -427.166468270778 -0.000000000232 -427.166468270778 0.000000000000 -427.166468270782 -0.000000000004 -427.166468271 16 4.253602957213e+02 -2.117186804161e+03 7.032480906443e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779741. IVT= 72458 IEndB= 72458 NGot= 939524096 MDV= 900920608 LenX= 900920608 LenY= 900902743 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.29647519e-01 -7.50056870e-02 -2.96333959e-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 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.016415252 0.016798557 0.013023060 -0.000658469 -0.001663925 -0.003379299 -0.001212750 -0.007079208 0.003046891 -0.002659572 0.006890478 0.002733455 -0.008101025 -0.007053757 0.002471138 0.004377670 0.006299671 -0.000390461 -0.013500423 0.002039959 -0.007062394 0.008304357 0.011423263 0.001641855 0.005617715 -0.003639590 -0.005580798 0.001050790 -0.005136475 0.002855875 -0.001528406 -0.000983084 0.002944414 -0.001973523 0.000007918 -0.003234786 -0.001730810 -0.001826735 -0.001313811 0.001552716 -0.003798453 -0.002912688 0.000405101 0.001519676 -0.003790455 0.002073280 0.001795586 0.002024850 0.003589526 0.001622911 -0.001203427 0.002229929 -0.014777444 0.002008732 0.010999794 -0.007590174 0.004560495 0.003570300 0.001730287 -0.001166303 -0.000532991 -0.006665570 -0.003193849 -0.008213451 0.003199121 0.001181361 -0.001270747 -0.007439285 -0.002507102 -0.006647701 0.005614537 -0.003333374 0.003176415 0.000103873 0.004733242 -0.015332977 0.008607862 -0.004156621 0.016798557 0.005971495 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -427.173225014467 -427.173235431677 -0.000010417210 -427.173235416666 0.000000015011 -427.173235478759 -0.000000062093 -427.173235483920 -0.000000005161 -427.173235485295 -0.000000001376 -427.173235485365 -0.000000000069 -427.173235485378 -0.000000000013 -427.173235485 8 4.248740517682e+02 -2.098156158971e+03 6.940168327941e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779741. IVT= 72458 IEndB= 72458 NGot= 939524096 MDV= 900920608 LenX= 900920608 LenY= 900902743 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= 8778 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 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 -18.747870 -9.956031 -9.891537 -9.885458 -9.885410 -9.885296 -9.885103 -9.882953 -9.881949 -9.871394 -0.915147 -0.752723 -0.713621 -0.651499 -0.623144 -0.620591 -0.581701 -0.513615 -0.482634 -0.461752 -0.432997 -0.429978 -0.408034 -0.386024 -0.373206 -0.360589 -0.346580 -0.345722 -0.326636 -0.316080 -0.305852 -0.296784 -0.290236 -0.284327 -0.276027 -0.269522 -0.259124 -0.210953 -0.195015 -0.005545 0.044610 0.092062 0.099442 0.110506 0.117966 0.120964 0.131683 0.136036 0.136782 0.138950 0.152224 0.162642 0.168365 0.171770 0.176519 0.181930 0.192249 0.200126 0.204684 0.226147 0.234990 0.240683 0.250954 0.263886 0.275454 0.285835 0.290113 0.304623 0.305636 0.318608 0.319307 0.338817 0.341551 0.349023 0.377501 0.379669 0.388291 0.398655 0.410833 0.433541 0.442428 0.457395 0.463938 0.473079 0.494253 0.518075 0.528678 0.530157 0.548909 0.598989 0.621320 0.673955 0.690606 0.743385 0.752444 0.828371 0.863965 0.899047 0.919959 0.929247 0.946155 0.959774 0.973871 1.017751 1.028009 1.054818 1.064004 1.068755 1.093774 1.123484 1.131403 1.153863 1.164441 1.183728 1.206354 1.236587 1.280301 1.294911 1.378146 1.425686 1.512399 1.713627 22.411732 22.507908 22.579879 22.621883 22.635150 22.647634 22.688412 22.704256 22.730978 41.531847 29.118343 15.962407 15.958502 15.956590 15.955741 15.956609 15.955975 15.956084 15.958064 15.958080 2.486669 1.388032 1.527146 1.426962 1.356234 1.478997 1.443036 1.515337 1.396904 1.286847 1.319579 0.950561 1.052556 1.029198 1.116300 1.135281 1.051525 1.225163 1.218681 1.123851 1.317076 1.254952 1.402300 1.393130 1.198140 1.337369 1.828872 2.259553 1.180381 1.330997 1.333056 1.397065 1.099273 1.504148 1.197494 1.100075 1.142492 1.118638 1.218965 1.101976 1.174694 1.134517 1.074788 1.180136 1.205596 1.208566 1.169303 1.219939 1.263340 1.306029 1.456125 1.554297 1.214385 1.325614 1.438961 1.123813 1.619143 1.443559 1.358203 1.372269 1.356792 1.633269 1.454989 1.286428 1.744548 2.194876 1.831418 2.077728 1.673589 1.732518 2.101298 2.004499 2.092151 1.763146 2.250016 2.039949 2.241309 2.315800 1.775643 2.216762 1.524112 2.952218 2.291599 2.631364 2.238798 2.898410 2.743024 3.010889 2.901129 2.950997 3.073354 2.949037 2.956816 3.086407 2.839577 2.753254 2.579783 2.772918 2.742894 2.647230 2.629898 2.695848 2.645994 2.667131 2.685292 2.719134 2.746047 2.723586 2.855537 2.872645 2.976714 5.011647 57.407218 57.412792 57.409662 57.413270 57.399509 57.380217 57.383879 57.384123 57.384814 105.848706 4.248740517682D+02 PT2842S 2018-01-25T00:00:06.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O C C C C C C C C C H H H H H H H H H H H H H H H H -0.470446 -0.088902 -0.498920 -0.497341 0.371724 -0.472182 -0.278884 -0.239796 -0.796469 -0.758723 0.219228 0.237660 0.198621 0.282069 0.202772 0.216114 0.212681 0.246514 0.236933 0.251556 0.223320 0.210260 0.215462 0.205111 0.241126 0.330512 0.00000 -9.88530 -9.88510 -9.88295 -9.88195 -9.87139 -0.91515 -0.75272 -0.71362 -0.65150 -0.62314 -0.62059 -0.58170 -0.51362 -0.48263 -0.46175 -0.43300 -0.42998 -0.40803 -0.38602 -0.37321 -0.36059 -0.34658 -0.34572 -0.32664 -0.31608 -0.30585 -0.29678 -0.29024 -0.28433 -0.27603 -0.26952 -0.25912 -0.21095 -0.19501 -0.00554 0.04461 0.09206 0.09944 0.11051 0.11797 0.12096 0.13168 0.13604 0.13678 0.13895 0.15222 0.16264 0.16836 0.17177 0.17652 0.18193 0.19225 0.20013 0.20468 0.22615 0.23499 0.24068 0.25095 0.26389 0.27545 0.28583 0.29011 0.30462 0.30564 0.31861 0.31931 0.33882 0.34155 0.34902 0.37750 0.37967 0.38829 0.39865 0.41083 0.43354 0.44243 0.45740 0.46394 0.47308 0.49425 0.51808 0.52868 0.53016 0.54891 0.59899 0.62132 0.67395 0.69061 0.74339 0.75244 0.82837 0.86397 0.89905 0.91996 0.92925 0.94615 0.95977 0.97387 1.01775 1.02801 1.05482 1.06400 1.06875 1.09377 1.12348 1.13140 1.15386 1.16444 1.18373 1.20635 1.23659 1.28030 1.29491 1.37815 1.42569 1.51240 1.71363 22.41173 22.50791 22.57988 22.62188 22.63515 22.64763 22.68841 22.70426 22.73098 41.53185 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 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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 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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 H 1S|2S|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|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13238 0.85943 0.94462 0.93551 1.12202 0.98673 1.31882 0.35736 0.27362 0.53330 1.17434 0.81408 0.72752 0.58132 0.86745 0.85222 0.89588 0.02186 0.00696 0.14306 1.17432 0.81411 0.72640 0.64510 0.85583 0.89743 0.90327 0.04521 0.19184 0.20661 1.17433 0.81423 0.72661 0.62805 0.84324 0.87358 0.93058 0.06811 0.13758 0.26540 1.17456 0.81397 0.74788 0.46014 0.89831 0.70014 0.87509 0.07203 -0.03795 -0.02046 1.17431 0.81424 0.72674 0.64097 0.87287 0.87272 0.91361 0.11212 0.12556 0.20837 1.17449 0.81408 0.75668 0.49988 0.89576 0.91870 0.75969 0.01976 0.18246 0.23777 1.17450 0.81417 0.75746 0.50462 0.93050 0.88221 0.75626 0.13394 0.03067 0.24906 1.17425 0.81428 0.72542 0.70167 0.91905 0.92067 0.87140 0.22717 0.26249 0.13661 1.17427 0.81425 0.72648 0.69604 0.88395 0.91161 0.91136 0.17205 0.22738 0.21364 0.51583 0.26873 0.51118 0.26070 0.51304 0.29896 0.51349 0.25172 0.51634 0.27156 0.51340 0.27503 0.51119 0.27911 0.51545 0.25320 0.51479 0.26031 0.50980 0.24727 0.50930 0.27610 0.51063 0.28735 0.50939 0.27917 0.51059 0.28863 0.50906 0.25344 0.49159 0.18140 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 C C C C C C C C C H H H H H H H H H H H H H H H H -0.463781 -0.084696 -0.460125 -0.461699 0.316292 -0.461501 -0.259270 -0.233386 -0.753018 -0.731029 0.215432 0.228122 0.188002 0.234785 0.212101 0.211568 0.209698 0.231343 0.224898 0.242927 0.214597 0.202021 0.211435 0.200780 0.237500 0.327003 0.00000 -7.20018215e-01 -2.15788722e-01 -3.02803592e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8301 -0.5485 -0.7696 2.0597 -55.9388 -61.4894 -64.1999 -0.6801 1.2701 -1.3046 4.6039 -0.9467 -3.6572 -0.6801 1.2701 -1.3046 0.2280 -3.6853 0.2661 -0.4392 12.5977 1.0541 4.1309 1.5540 -1.2346 0.2854 -1759.2939 -375.8764 -275.1062 -63.7661 28.1373 -32.0962 10.4479 2.1946 10.5380 -346.7577 -370.8400 -115.7105 -0.7854 9.6881 3.5572 0 -427.1732355 8.63E-9 2.033E-5 3.422908,-0.703876,-2.719032,-0.5056068,0.9442878,-0.9699285 C01 [X(C9H16O1)] -0.7200182 -0.2157887 -0.3028036 @ 0.000016574 -0.000033765 -0.000027684 0.000001561 0.000061710 0.000020481 0.000021041 -0.000031389 0.000051609 -0.000003308 -0.000039490 -0.000033901 -0.000009612 0.000030444 0.000001002 -0.000026024 0.000006606 -0.000056937 0.000057256 0.000012884 -0.000011319 -0.000040695 -0.000034294 0.000022336 -0.000011069 0.000013259 -0.000012551 -0.000006245 0.000015939 0.000018128 -0.000002515 -0.000017547 -0.000006330 -0.000000080 0.000006789 0.000006352 0.000008765 0.000017144 -0.000016717 0.000017330 0.000002220 0.000033624 0.000000308 -0.000022544 -0.000029376 -0.000005830 -0.000011351 0.000010647 -0.000000449 0.000006955 0.000003420 -0.000007883 0.000003688 0.000009517 0.000000901 0.000002813 -0.000015344 0.000003601 -0.000008364 0.000009379 -0.000003925 -0.000004917 0.000016052 -0.000005068 -0.000006651 0.000001869 0.000005231 0.000011199 0.000000005 0.000004538 0.000007962 0.000005101 0.000007529 0.000005340 0.000001912 -0.000021930 0.000005359 -0.000001275 124.09570000000001 AuxInfo=1/0/N:9,10,8,6,7,4,3,2,5,1/E:(1,2)/CRV:3.3,5.3/rA:26OCCCCCC3C3CCHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s2;s6s7;s5;s5;s2;s3;s3;s4;s4;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000244185 EM64L-G09RevD.01 25-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C9H16O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 124.09570000000001 0 1 AuxInfo=1/0/N:9,10,8,6,7,4,3,2,5,1/E:(1,2)/CRV:3.3,5.3/rA:26OCCCCCC3C3CCHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s2;s6s7;s5;s5;s2;s3;s3;s4;s4;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12240.inp" -scrdir="/scratch/" chk=000244185-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 000244185 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 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 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| 0.000203 0.000066 0.021137 0.007063 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.167217e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 552.0920403533 132 304 132 39 39 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 0 124.09570000000001 AuxInfo=1/0/N:9,10,8,6,7,4,3,2,5,1/E:(1,2)/CRV:3.3,5.3/rA:26OCCCCCC3C3CCHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s2;s6s7;s5;s5;s2;s3;s3;s4;s4;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.090310 0.000000 2.419644 1.549938 0.000000 3.031432 1.566943 2.634213 0.000000 1.493055 2.648720 1.549757 3.344463 0.000000 4.576939 2.503670 3.823292 1.563008 4.813139 0.000000 4.492701 1.528357 2.558631 2.413611 3.981104 2.385248 0.000000 5.138898 2.401560 3.633714 2.419454 4.964567 1.523347 1.358095 0.000000 2.476411 3.114055 2.583178 3.899938 1.545703 5.304203 4.495188 5.499793 0.000000 2.469853 3.970642 2.532430 4.744564 1.547202 6.162917 5.076011 6.152426 2.543612 0.000000 3.456326 1.112652 2.171513 2.210895 2.845467 3.058935 2.151755 3.011207 2.710680 4.237575 0.000000 2.576873 2.175175 1.107605 2.815952 2.160667 3.883119 2.832856 3.696970 3.511680 2.752883 3.082819 0.000000 3.370380 2.175614 1.109819 3.558343 2.155173 4.539009 2.725967 4.008362 2.888884 2.669740 2.541892 1.780977 0.000000 2.646015 2.186435 2.652173 1.103852 3.258737 2.202899 2.984620 2.997051 4.178836 4.460085 3.047205 2.428906 3.685134 0.000000 2.924259 2.232395 3.202904 1.102550 3.452336 2.235829 3.324726 3.331905 3.686660 4.945516 2.419254 3.560708 4.159645 1.767911 0.000000 5.003621 3.400296 4.510473 2.232147 5.463328 1.106934 3.228586 2.201837 6.127570 6.725871 4.087470 4.325862 5.294317 2.400573 2.847151 0.000000 5.192833 3.111018 4.576276 2.230058 5.428715 1.110506 3.045732 2.174559 5.640967 6.876408 3.308229 4.816676 5.249949 3.066112 2.443844 1.775932 0.000000 5.145447 2.308305 2.893030 3.465547 4.365958 3.443563 1.096967 2.183327 4.844163 5.230066 2.734748 3.182637 2.619413 3.951176 4.347141 4.233074 4.044816 0.000000 6.203613 3.456885 4.606472 3.472343 6.003645 2.312158 2.182104 1.095815 6.546050 7.119414 4.005517 4.584537 4.851218 3.968137 4.356846 2.672724 2.751849 2.622920 0.000000 2.667440 2.851344 2.892294 3.387960 2.194010 4.713200 4.273098 5.093186 1.103043 3.502607 2.238078 3.842571 3.378883 3.875440 2.955149 5.576804 4.874759 4.793451 6.148584 0.000000 3.445353 3.345106 2.819078 4.461787 2.203702 5.707903 4.484759 5.634975 1.105741 2.878516 2.789299 3.846547 2.695136 4.856455 4.391582 6.624000 6.018216 4.599221 6.605103 1.792177 0.000000 2.804093 4.171624 3.537893 4.783820 2.194721 6.246851 5.586787 6.556211 1.107393 2.727181 3.776672 4.339922 3.840479 4.955663 4.424625 7.011578 6.550027 5.940348 7.616686 1.787254 1.787129 0.000000 3.444907 4.266159 2.830631 5.322621 2.205319 6.637642 5.186045 6.399566 2.816777 1.105668 4.415769 3.192517 2.508909 5.177603 5.598837 7.294028 7.327544 5.116134 7.301995 3.860785 2.710263 3.063159 0.000000 2.739713 4.826879 3.505196 5.443203 2.200680 6.940761 6.054773 7.084750 2.792876 1.107739 4.977663 3.744762 3.718031 5.135226 5.457031 7.479868 7.587924 6.270069 8.089462 3.762532 3.256005 2.515874 1.786280 0.000000 2.709229 4.241093 2.741054 4.868032 2.188936 6.205618 5.181243 6.165352 3.504363 1.104366 4.757374 2.499468 2.948461 4.364210 5.223143 6.616963 7.047529 5.334674 7.071981 4.349018 3.878378 3.751868 1.793597 1.791806 0.000000 0.992189 4.003060 3.290452 3.912642 2.033394 5.461763 5.446784 6.099282 2.653274 2.625625 4.217157 3.481821 4.130095 3.541821 3.615159 5.864206 5.995577 6.074679 7.172135 2.921560 3.694834 2.566141 3.648916 2.470148 2.969042 0.000000 C9H16O 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 0 124.09570000000001 AuxInfo=1/0/N:9,10,8,6,7,4,3,2,5,1/E:(1,2)/CRV:3.3,5.3/rA:26OCCCCCC3C3CCHHHHHHHHHHHHHHHH/rB:;s2;s2;s1s3;s4;s2;s6s7;s5;s5;s2;s3;s3;s4;s4;s6;s6;s7;s8;s9;s9;s9;s10;s10;s10;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 2.7425457 0.7161666 0.6646876 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= 4278 NPrTT= 21168 LenC2= 4124 LenP2D= 14502. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 2.39D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 26 MxSgA2= 26. 1 Closed 1 0 1 -426.894078720308 -426.965952398995 -0.071873678686 -427.160869491592 -0.194917092597 -427.169201986995 -0.008332495403 -427.172974704613 -0.003772717618 -427.173113484222 -0.000138779609 -427.173137261843 -0.000023777621 -427.173140379910 -0.000003118067 -427.173187279131 -0.000046899221 -427.173187444036 -0.000000164905 -427.173187431074 0.000000012963 -427.173187457259 -0.000000026186 -427.173187457706 -0.000000000447 -427.173187457737 -0.000000000031 -427.173187457741 -0.000000000004 -427.173187457752 -0.000000000011 -427.173187458 16 4.248742735165e+02 -2.098156441066e+03 6.940169397389e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779965. IVT= 72682 IEndB= 72682 NGot= 939524096 MDV= 900920384 LenX= 900920384 LenY= 900902519 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= 8778 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= 939523700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39714856. 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= 8778 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= 4.48D-15 1.23D-09 XBig12= 1.26D+02 6.97D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 4.48D-15 1.23D-09 XBig12= 3.13D+01 2.24D+00. 78 vectors produced by pass 2 Test12= 4.48D-15 1.23D-09 XBig12= 8.83D-02 3.82D-02. 78 vectors produced by pass 3 Test12= 4.48D-15 1.23D-09 XBig12= 1.49D-05 4.34D-04. 34 vectors produced by pass 4 Test12= 4.48D-15 1.23D-09 XBig12= 8.77D-10 2.32D-06. 3 vectors produced by pass 5 Test12= 4.48D-15 1.23D-09 XBig12= 1.49D-14 1.16D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 349 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 97.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 121.097 -4.548 94.033 3.737 -0.069 77.755 180.059 -16.533 160.829 11.291 -5.150 127.687 (Enter /mnt/data/applications/G09/g09/l716.exe) PT868.500S 2018-01-25T00:03:57.000+01:00 -18.74787 -9.95603 -9.89152 -9.88545 -9.88541 -9.88529 -9.88511 -9.88294 -9.88195 -9.87139 -0.91515 -0.75272 -0.71362 -0.65150 -0.62315 -0.62059 -0.58170 -0.51361 -0.48263 -0.46175 -0.43300 -0.42997 -0.40803 -0.38602 -0.37321 -0.36059 -0.34658 -0.34572 -0.32663 -0.31608 -0.30585 -0.29678 -0.29024 -0.28433 -0.27603 -0.26952 -0.25912 -0.21095 -0.19501 -0.00554 0.04461 0.09206 0.09945 0.11051 0.11797 0.12097 0.13168 0.13603 0.13678 0.13895 0.15222 0.16264 0.16836 0.17176 0.17652 0.18193 0.19225 0.20013 0.20468 0.22615 0.23499 0.24068 0.25095 0.26389 0.27545 0.28582 0.29011 0.30463 0.30564 0.31860 0.31930 0.33883 0.34156 0.34902 0.37752 0.37967 0.38830 0.39866 0.41083 0.43356 0.44243 0.45742 0.46395 0.47309 0.49427 0.51811 0.52870 0.53015 0.54894 0.59901 0.62133 0.67397 0.69063 0.74339 0.75244 0.82837 0.86397 0.89905 0.91996 0.92926 0.94614 0.95977 0.97388 1.01775 1.02801 1.05482 1.06401 1.06876 1.09378 1.12348 1.13140 1.15385 1.16446 1.18373 1.20636 1.23659 1.28030 1.29491 1.37816 1.42569 1.51242 1.71364 22.41174 22.50791 22.57989 22.62189 22.63515 22.64763 22.68842 22.70426 22.73099 41.53185 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 C C C C C C C C C H H H H H H H H H H H H H H H H -0.463799 -0.084337 -0.460149 -0.461698 0.316322 -0.461542 -0.259393 -0.233341 -0.753223 -0.730991 0.215357 0.228100 0.187957 0.234728 0.212104 0.211583 0.209705 0.231328 0.224872 0.242967 0.214647 0.202075 0.211435 0.200788 0.237494 0.327012 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O C C C C C C C C C -0.136786 0.131020 -0.044092 -0.014866 0.316322 -0.040255 -0.028065 -0.008469 -0.093534 -0.081275 0.00000 7.17464207e-01 -1.68584158e-01 3.36987066e-01 1.21097282e+02 -4.54823666e+00 9.40327959e+01 3.73688789e+00 -6.89996847e-02 7.77546471e+01 -25.3415 -9.1993 0.0005 0.0006 0.0008 8.9063 34.2779 80.5246 104.1243 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 29.9677 80.4295 104.0723 156.5334 220.5675 243.9636 265.7580 280.1806 309.1757 324.8410 347.3904 386.0320 423.0852 490.8120 497.6069 618.9382 718.0787 749.0178 763.2746 796.1208 840.1453 869.2423 903.5067 908.4379 921.0626 942.3325 949.8324 986.8271 995.7580 1021.9960 1051.1995 1083.1017 1097.9297 1122.0161 1132.3802 1172.5215 1176.8669 1192.6957 1250.3410 1258.1138 1278.7166 1284.5893 1311.9500 1323.6724 1342.7227 1355.4317 1374.7768 1392.6497 1440.1429 1460.0395 1461.1350 1462.0122 1473.0748 1474.4406 1485.2877 1630.9307 2932.7455 2960.5184 2968.2372 2969.8500 2976.8427 3014.4208 3028.2746 3033.4232 3058.0458 3066.2090 3085.4370 3087.8652 3093.5450 3119.2929 3158.7516 3537.4474 3.1058 2.4214 2.8591 2.6331 1.0658 1.2936 3.4891 1.9488 1.2142 2.1739 1.9635 2.2187 2.6351 2.1767 2.4644 2.3847 1.6855 2.6475 4.9362 1.7856 2.1265 2.5622 1.9113 1.5391 2.3467 1.4803 1.4627 1.4138 1.9478 1.9175 1.8668 1.4062 1.2757 1.7108 1.3809 2.2553 1.7892 1.3223 1.5378 1.4243 1.3068 1.5019 1.4668 1.4582 1.6861 1.8544 1.2269 1.2174 1.0819 1.0696 1.0684 1.0558 1.0925 1.0651 1.0651 6.3913 1.0815 1.0644 1.0501 1.0439 1.0401 1.0870 1.0726 1.0995 1.0982 1.0973 1.0998 1.1030 1.0985 1.0859 1.1060 1.0657 0.0016 0.0092 0.0182 0.0380 0.0305 0.0454 0.1452 0.0901 0.0684 0.1352 0.1396 0.1948 0.2779 0.3089 0.3595 0.5383 0.5121 0.8751 1.6944 0.6668 0.8843 1.1406 0.9193 0.7484 1.1730 0.7745 0.7775 0.8112 1.1379 1.1800 1.2154 0.9720 0.9060 1.2689 1.0433 1.8268 1.4600 1.1083 1.4165 1.3283 1.2589 1.4602 1.4875 1.5053 1.7910 2.0073 1.3662 1.3912 1.3220 1.3434 1.3439 1.3297 1.3968 1.3643 1.3844 10.0164 5.4805 5.4965 5.4510 5.4249 5.4303 5.8193 5.7951 5.9607 6.0511 6.0780 6.1689 6.1965 6.1940 6.2250 6.5016 7.8571 1.0331 0.4379 1.3752 0.3492 0.7711 2.0089 1.5267 2.5858 73.1215 51.4896 5.8130 4.6620 5.7386 11.4701 6.6119 9.4604 31.9359 34.3137 2.6636 1.9508 4.0811 14.9527 1.6068 1.5362 11.3729 1.8944 0.2751 1.2219 3.0832 2.7740 12.2420 6.6600 37.7090 10.8709 34.9375 27.7719 9.6846 1.9558 5.2115 2.8256 2.5893 4.3373 2.5472 20.8277 0.5224 26.4688 29.3435 16.4282 3.4250 4.2441 4.7007 4.4053 6.3583 6.5990 22.1023 2.6471 32.0349 62.0905 15.1038 39.2399 32.2134 19.4934 31.8182 30.1475 3.5015 79.7750 18.0214 49.7457 34.4220 8.7990 37.6693 6.3273 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.03 0.04 0.17 0.00 0.08 0.01 -0.01 0.01 0.04 -0.03 0.02 -0.17 0.01 -0.01 0.02 -0.03 -0.01 -0.17 0.01 0.02 0.15 0.00 -0.03 0.05 0.11 -0.16 0.01 -0.04 0.06 -0.12 0.01 0.23 0.01 0.00 -0.04 0.04 -0.03 0.01 0.10 -0.02 -0.10 -0.19 -0.05 0.11 -0.26 -0.03 -0.15 -0.25 -0.05 0.11 -0.23 0.03 0.03 0.31 0.01 -0.08 0.12 0.13 -0.22 0.12 0.16 -0.20 -0.09 0.11 -0.16 -0.01 -0.04 0.01 -0.26 -0.02 0.02 -0.09 -0.09 0.20 -0.11 -0.01 0.01 0.12 -0.05 -0.01 -0.02 -0.01 -0.03 0.13 -0.03 -0.01 0.07 0.03 0.01 0.20 -0.02 0.00 -0.01 0.03 0.00 -0.15 0.00 0.00 0.04 0.04 0.00 -0.14 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