Gaussian 09 GINC-KIMIK2025 CBGUSER 000189188 EM64L-G09RevD.01 24-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 160.12779999999998 0 1 AuxInfo=1/0/N:12,13,11,5,6,7,8,4,10,9,2,3,1/E:(1,2)(4,5)/CRV:7.3,8.3,9.3,10.3/rA:33OCCC3CCCC3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s3;s1s4;s8;s9;s10;s10;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26718.inp" -scrdir="/scratch/" chk=000189188.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 000189188 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 16 12 12 12 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 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 11 11 11 12 12 12 13 13 13 3 9 3 4 5 6 7 8 9 14 15 16 17 18 19 20 21 22 23 10 24 11 12 13 25 26 27 28 29 30 31 32 33 1.5007 1.3912 1.5932 1.5176 1.5313 1.5366 1.5287 1.4974 1.3432 1.0686 1.0963 1.0958 1.094 1.0935 1.0971 1.0953 1.0938 1.0958 1.0979 1.342 1.0923 1.4769 1.5009 1.4933 1.1013 1.0985 1.1014 1.0968 1.0986 1.0985 1.1015 1.0935 1.1035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 3 3 3 3 4 4 5 1 1 1 2 2 7 2 2 9 2 2 2 15 15 16 2 2 2 18 18 19 3 3 3 21 21 22 3 3 10 1 1 4 8 8 12 9 9 9 25 25 26 10 10 10 28 28 29 10 10 10 31 31 32 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 9 4 5 6 5 6 6 2 7 8 7 8 8 9 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 10 24 24 4 11 11 12 13 13 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 108.5023 101.9998 112.7518 111.9371 111.5171 109.0241 109.4026 103.9413 103.3313 109.0219 115.0609 114.5357 109.9882 110.4986 121.0247 128.4527 110.7184 111.6927 111.7638 106.7138 107.5358 108.1869 112.0916 111.0789 110.7764 107.9144 107.652 107.1178 111.9044 111.3594 110.0769 108.6069 107.7036 106.9984 127.8716 112.0889 120.0022 113.6525 112.922 133.4253 120.6686 124.2668 115.0634 111.0626 111.8754 111.0902 107.9118 106.7185 107.9656 113.0675 110.8641 111.0113 107.1678 107.1396 107.3141 110.2818 113.6008 111.2127 108.2369 105.065 108.0418 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D74 D75 D76 D77 D78 D79 9 9 9 3 3 4 4 4 5 5 5 6 6 6 3 3 5 5 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 1 1 1 2 2 2 8 8 8 1 1 2 2 7 7 2 2 14 14 3 3 24 24 1 1 1 4 4 4 8 8 8 13 13 13 8 8 8 12 12 12 1 1 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 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 3 3 3 9 9 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 2 7 8 4 11 1 7 8 1 7 8 1 7 8 9 14 9 14 9 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 10 24 10 24 10 24 1 11 1 11 12 13 12 13 25 26 27 25 26 27 28 29 30 28 29 30 31 32 33 31 32 33 -10.8574 109.63 -133.4158 6.0183 -174.1239 11.3137 -100.9176 130.1607 131.0329 18.8015 -110.1201 -105.1009 142.6677 13.746 -8.5641 173.0749 -129.1479 52.4912 109.9443 -68.4167 177.6326 -63.5923 57.7738 -68.3083 50.4667 171.8329 52.3782 171.1532 -67.4806 -70.9178 49.8941 168.8163 176.9989 -62.1891 56.733 54.8062 175.6182 -65.4597 176.6347 -61.5952 56.9043 -70.7751 50.995 169.4945 60.3636 -177.8663 -59.3668 -17.2586 164.9897 -133.2039 49.0444 95.3809 -82.3708 2.0867 -177.733 -179.7069 0.4734 -178.5587 1.8549 -0.9644 179.4492 -58.4636 -179.112 60.1517 121.357 0.7086 -120.0277 -4.0016 116.3731 -124.4456 175.6211 -64.0042 55.177 73.0269 -165.2683 -43.1195 -106.5804 15.1244 137.2732 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 183 198 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 33 33 33 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= 7021 NPrTT= 34786 LenC2= 6749 LenP2D= 22946. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.75D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00122 0.00233 0.00319 0.00339 0.00397 0.00454 0.00550 0.01064 0.01325 0.01507 0.01526 0.01855 0.02056 0.03293 0.04231 0.04751 0.05017 0.05361 0.05408 0.05480 0.05632 0.05655 0.05738 0.06153 0.06911 0.07079 0.07122 0.07286 0.07421 0.07502 0.07651 0.10478 0.11166 0.13678 0.14771 0.15053 0.15661 0.15834 0.15970 0.15974 0.15989 0.15999 0.16001 0.16002 0.16002 0.16013 0.16021 0.16037 0.16038 0.16151 0.16158 0.16221 0.16307 0.16497 0.17294 0.21153 0.22867 0.24347 0.24834 0.25510 0.26724 0.28008 0.29160 0.29293 0.29945 0.31726 0.32645 0.32915 0.33464 0.33534 0.33564 0.33686 0.33842 0.33857 0.33950 0.34012 0.34035 0.34109 0.34119 0.34187 0.34210 0.34259 0.34322 0.34423 0.34450 0.34545 0.34615 0.35065 0.37405 0.39903 0.41948 0.53163 0.60048 RFO step: Lambda=-1.26787005D-08. 1 2 3 0.00297931 0.00000558 0.00000000 0.00000274 0.00000016 0.00000016 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 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 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 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 D74 D75 D76 D77 D78 D79 2.90259 2.68481 3.01305 2.89768 2.92294 2.94615 2.92730 2.86623 2.56785 2.06128 2.09021 2.08432 2.09196 2.09060 2.08609 2.08940 2.08587 2.08794 2.08419 2.57688 2.07809 2.83025 2.87611 2.86969 2.09008 2.08268 2.08989 2.08616 2.09464 2.09426 2.09434 2.09576 2.07594 1.84732 1.75009 1.98275 1.95457 1.98350 1.88337 1.90435 1.79543 1.82700 1.93373 1.97130 1.99434 1.93001 1.92265 2.16057 2.19242 1.91146 1.95842 1.94304 1.87985 1.87524 1.89292 1.95815 1.93204 1.91083 1.89245 1.87975 1.88862 1.93918 1.93597 1.90157 1.90066 1.88414 1.90125 2.25534 1.98213 2.04352 1.97108 1.99875 2.31323 2.09528 2.18854 1.99937 1.92892 1.93087 1.93770 1.89517 1.87109 1.89847 1.95727 1.93448 1.93464 1.88856 1.88623 1.85904 1.92295 1.92196 1.96356 1.85748 1.88386 1.91065 -0.44005 1.62376 -2.57860 0.23231 -2.92416 0.46768 -1.49186 2.56494 2.59005 0.63052 -1.59588 -1.52581 2.79784 0.57144 -0.36053 2.90629 -2.48237 0.78446 1.68654 -1.32982 3.12988 -1.06665 1.05863 -1.16687 0.91978 3.04506 0.93562 3.02228 -1.13563 -1.33014 0.78649 2.86710 3.04318 -1.12338 0.95723 0.88031 2.99694 -1.20564 3.10437 -1.06198 1.03076 -1.23872 0.87812 2.97086 1.02104 3.13787 -1.05258 -0.69099 2.52486 -2.70913 0.50672 1.32669 -1.74065 0.09541 -3.02782 3.10896 -0.01427 -3.08665 0.05699 -0.02151 3.12213 -0.99991 -3.09955 1.07404 2.12310 0.02346 -2.08614 0.02771 2.14046 -2.08218 -3.11572 -1.00297 1.05758 2.15787 -2.08162 0.05492 -0.98177 1.06192 -3.08472 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 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 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00029 0.00003 0.00011 -0.00002 0.00001 -0.00003 0.00004 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00007 -0.00001 0.00004 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00004 0.00003 -0.00004 0.00002 -0.00012 0.00001 0.00011 0.00002 0.00004 0.00007 0.00036 -0.00005 -0.00018 -0.00017 -0.00001 0.00005 -0.00003 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00009 -0.00001 0.00006 -0.00005 0.00008 0.00002 0.00003 -0.00004 -0.00004 -0.00001 0.00005 0.00001 0.00072 -0.00058 -0.00014 -0.00001 -0.00001 0.00002 -0.00014 0.00026 -0.00012 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00003 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00007 0.00004 -0.00002 0.00009 -0.00002 -0.00003 -0.00004 -0.00002 0.00008 0.00009 -0.00001 -0.00009 0.00035 -0.00002 -0.00010 0.00035 -0.00007 -0.00015 0.00030 0.00008 -0.00001 0.00008 -0.00001 -0.00003 -0.00012 -0.00005 -0.00004 -0.00005 -0.00008 -0.00008 -0.00008 0.00008 0.00008 0.00008 0.00074 0.00060 0.00065 0.00078 0.00064 0.00070 0.00069 0.00055 0.00061 -0.00008 -0.00010 -0.00014 -0.00002 -0.00004 -0.00008 -0.00046 -0.00048 -0.00052 0.00437 0.00433 0.00419 0.00416 0.00456 0.00453 -0.00007 -0.00009 0.00003 0.00002 0.00000 -0.00011 0.00002 -0.00009 0.00007 0.00007 0.00008 0.00008 0.00008 0.00009 -0.00061 -0.00061 -0.00064 -0.00051 -0.00051 -0.00055 -0.00107 -0.00115 -0.00121 -0.00118 -0.00126 -0.00131 0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00004 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00004 -0.00006 0.00002 0.00002 -0.00002 0.00004 -0.00002 -0.00003 -0.00001 -0.00001 0.00002 0.00002 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00000 0.00004 -0.00001 0.00000 0.00001 0.00003 -0.00001 -0.00002 0.00000 0.00003 -0.00004 0.00001 0.00002 -0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00003 -0.00001 0.00003 -0.00002 -0.00009 -0.00005 0.00001 0.00010 0.00002 0.00006 0.00007 0.00001 0.00004 0.00005 0.00000 0.00004 0.00005 -0.00002 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0.00001 -0.00011 0.00001 0.00006 -0.00005 0.00008 0.00002 -0.00002 -0.00004 0.00000 -0.00002 0.00005 0.00003 0.00075 -0.00059 -0.00016 -0.00001 0.00003 -0.00002 -0.00013 0.00028 -0.00015 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00002 0.00001 -0.00001 0.00001 -0.00003 -0.00002 -0.00009 0.00006 -0.00005 0.00008 0.00001 -0.00005 -0.00013 -0.00007 0.00009 0.00018 0.00001 -0.00003 0.00042 -0.00002 -0.00006 0.00040 -0.00007 -0.00011 0.00034 0.00006 -0.00002 0.00010 0.00002 -0.00001 -0.00010 0.00005 0.00006 0.00006 0.00001 0.00001 0.00002 0.00017 0.00018 0.00018 0.00072 0.00058 0.00064 0.00073 0.00059 0.00066 0.00064 0.00050 0.00057 -0.00014 -0.00021 -0.00020 -0.00013 -0.00020 -0.00019 -0.00058 -0.00065 -0.00063 0.00434 0.00438 0.00415 0.00419 0.00457 0.00461 -0.00007 -0.00019 0.00002 -0.00009 0.00015 -0.00003 0.00009 -0.00009 0.00014 0.00014 0.00015 0.00026 0.00026 0.00027 -0.00128 -0.00128 -0.00133 -0.00112 -0.00112 -0.00116 -0.00130 -0.00142 -0.00143 -0.00148 -0.00160 -0.00161 2.90232 2.68483 3.01315 2.89766 2.92295 2.94609 2.92735 2.86619 2.56785 2.06128 2.09022 2.08433 2.09195 2.09059 2.08609 2.08941 2.08587 2.08794 2.08418 2.57687 2.07816 2.83025 2.87616 2.86969 2.09007 2.08268 2.08989 2.08616 2.09465 2.09427 2.09436 2.09576 2.07589 1.84735 1.75007 1.98273 1.95447 1.98350 1.88349 1.90439 1.79545 1.82707 1.93413 1.97120 1.99418 1.92986 1.92263 2.16066 2.19238 1.91144 1.95841 1.94303 1.87986 1.87524 1.89293 1.95804 1.93205 1.91089 1.89240 1.87983 1.88864 1.93917 1.93593 1.90157 1.90064 1.88419 1.90127 2.25609 1.98153 2.04336 1.97107 1.99878 2.31321 2.09515 2.18882 1.99921 1.92893 1.93084 1.93771 1.89518 1.87109 1.89847 1.95730 1.93446 1.93464 1.88855 1.88624 1.85901 1.92293 1.92187 1.96362 1.85743 1.88395 1.91065 -0.44010 1.62362 -2.57867 0.23239 -2.92398 0.46769 -1.49189 2.56536 2.59004 0.63046 -1.59548 -1.52588 2.79772 0.57179 -0.36046 2.90627 -2.48226 0.78448 1.68653 -1.32992 3.12993 -1.06659 1.05869 -1.16686 0.91980 3.04508 0.93579 3.02245 -1.13545 -1.32942 0.78707 2.86774 3.04391 -1.12279 0.95789 0.88095 2.99744 -1.20507 3.10423 -1.06220 1.03056 -1.23885 0.87791 2.97067 1.02046 3.13722 -1.05321 -0.68665 2.52925 -2.70498 0.51091 1.33125 -1.73604 0.09534 -3.02801 3.10899 -0.01436 -3.08650 0.05696 -0.02142 3.12204 -0.99977 -3.09941 1.07420 2.12335 0.02372 -2.08586 0.02642 2.13917 -2.08351 -3.11684 -1.00409 1.05642 2.15658 -2.08304 0.05349 -0.98324 1.06032 -3.08633 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000005 0.015601 0.002980 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -1.583474e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 11 11 11 12 12 12 13 13 13 3 9 3 4 5 6 7 8 9 14 15 16 17 18 19 20 21 22 23 10 24 11 12 13 25 26 27 28 29 30 31 32 33 1.536 1.4207 1.5944 1.5334 1.5468 1.559 1.5491 1.5167 1.3588 1.0908 1.1061 1.103 1.107 1.1063 1.1039 1.1057 1.1038 1.1049 1.1029 1.3636 1.0997 1.4977 1.522 1.5186 1.106 1.1021 1.1059 1.1039 1.1084 1.1082 1.1083 1.109 1.0985 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 3 3 3 3 4 4 5 1 1 1 2 2 7 2 2 9 2 2 2 15 15 16 2 2 2 18 18 19 3 3 3 21 21 22 3 3 10 1 1 4 8 8 12 9 9 9 25 25 26 10 10 10 28 28 29 10 10 10 31 31 32 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 9 4 5 6 5 6 6 2 7 8 7 8 8 9 14 14 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 10 24 24 4 11 11 12 13 13 25 26 27 26 27 27 28 29 30 29 30 30 31 32 33 32 33 33 105.8438 100.2726 113.6032 111.9888 113.6462 107.9094 109.1115 102.8704 104.6796 110.7946 112.9473 114.2675 110.5816 110.1599 123.7917 125.6166 109.5184 112.209 111.3282 107.7073 107.4433 108.4561 112.1937 110.6979 109.4826 108.4294 107.7018 108.2097 111.1071 110.923 108.9517 108.9 107.9532 108.9333 129.2213 113.5675 117.0852 112.9345 114.5201 132.5382 120.0506 125.394 114.5553 110.5191 110.6306 111.0222 108.5855 107.2055 108.7745 112.1433 110.8374 110.8465 108.2063 108.0731 106.5154 110.177 110.1201 112.5037 106.4258 107.9373 109.472 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D73 D74 D75 D76 D77 D78 9 9 9 3 3 4 4 4 5 5 5 6 6 6 3 3 5 5 6 6 3 3 3 4 4 4 6 6 6 3 3 3 4 4 4 5 5 5 1 1 1 2 2 2 8 8 8 1 1 2 2 7 7 2 2 14 14 3 3 24 24 1 1 1 4 4 4 8 8 8 13 13 13 8 8 8 12 12 1 1 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 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 3 3 3 9 9 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 2 7 8 4 11 1 7 8 1 7 8 1 7 8 9 14 9 14 9 14 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 10 24 10 24 10 24 1 11 1 11 12 13 12 13 25 26 27 25 26 27 28 29 30 28 29 30 31 32 33 31 32 -25.2131 93.0344 -147.7427 13.3101 -167.542 26.7961 -85.477 146.9601 148.399 36.1259 -91.437 -87.4227 160.3041 32.7413 -20.6568 166.5184 -142.2291 44.9461 96.6318 -76.193 179.329 -61.1144 60.6548 -66.8568 52.6998 174.469 53.6072 173.1638 -65.067 -76.2114 45.0625 164.2726 174.3612 -64.3649 54.8452 50.438 171.7119 -69.078 177.8674 -60.8471 59.0581 -70.9732 50.3123 170.2175 58.5011 179.7866 -60.3081 -39.5908 144.6638 -155.2216 29.0331 76.0136 -99.7317 5.4665 -173.4813 178.1304 -0.8175 -176.8521 3.2652 -1.2325 178.8848 -57.2904 -177.5909 61.5382 121.6446 1.3441 -119.5268 1.5876 122.6392 -119.3 -178.5176 -57.466 60.5948 123.637 -119.2682 3.1466 -56.2512 60.8435 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 0 0 0 0 0 0 0 0 160.12779999999998 AuxInfo=1/0/N:12,13,11,5,6,7,8,4,10,9,2,3,1/E:(1,2)(4,5)/CRV:7.3,8.3,9.3,10.3/rA:33OCCC3CCCC3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s3;s1s4;s8;s9;s10;s10;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.437716 0.000000 1.500699 1.593200 0.000000 2.288887 1.517618 2.418024 0.000000 3.647363 1.531319 2.601976 2.520487 0.000000 3.410245 1.536639 2.593986 2.486915 2.503918 0.000000 2.376305 2.634068 1.528658 3.381439 2.869660 3.874412 0.000000 2.441101 2.600320 1.497362 3.615355 3.612966 2.809645 2.478656 0.000000 1.391213 2.352657 2.347906 1.343190 3.517975 3.336865 3.246097 3.495372 0.000000 2.857022 3.771262 2.551554 4.502228 4.917762 3.839356 3.399781 1.342039 4.052984 0.000000 2.391086 3.817057 3.700511 2.590906 4.905849 4.688932 4.413316 4.726700 1.476921 4.992808 0.000000 4.349925 4.965304 3.908539 5.836930 6.014253 4.691420 4.662308 2.471604 5.492313 1.500950 6.411019 0.000000 2.635836 4.412363 3.102743 4.688185 5.679514 4.719336 3.833286 2.507544 3.833665 1.493298 4.354764 2.526217 0.000000 3.322800 2.262064 3.443678 1.068644 2.862974 2.927719 4.316163 4.601683 2.175180 5.510090 3.032184 6.792581 5.700369 0.000000 4.471314 2.175944 3.556493 2.846790 1.096329 2.690884 3.958541 4.488755 4.072225 5.778634 5.375702 6.810480 6.555036 2.788284 0.000000 3.710742 2.187736 2.894821 2.723042 1.095797 3.469978 2.693381 4.145561 3.529107 5.389041 4.768481 6.604045 5.958595 3.035427 1.758893 0.000000 4.172153 2.187228 2.849059 3.476089 1.093963 2.827508 2.893971 3.510336 4.342628 4.850343 5.777850 5.761129 5.823538 3.914294 1.766754 1.773651 0.000000 4.070011 2.195622 2.949370 3.457514 2.731424 1.093458 4.035655 2.777828 4.255155 3.855141 5.656886 4.438935 5.007123 3.925872 2.954177 3.785028 2.615895 0.000000 3.239372 2.185770 2.768684 2.760611 3.469283 1.097118 4.243843 2.672051 3.252567 3.360081 4.439818 4.149591 4.115222 3.292103 3.733804 4.334077 3.804724 1.771252 0.000000 4.202910 2.180617 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5.490945 4.651803 3.292190 4.895785 2.166873 5.399560 2.795745 1.108275 6.829629 7.444432 6.888193 6.540954 5.659038 4.811937 6.496255 5.293062 5.437565 4.084249 4.171272 5.027337 6.470362 5.439732 3.820045 3.125732 2.624860 0.000000 3.887468 5.488192 3.930218 6.056804 6.382620 6.000047 3.985969 3.269157 5.286434 2.166716 5.935812 2.830182 1.109029 7.142437 7.410185 6.501467 6.251988 6.066225 5.610533 7.069916 4.444741 4.845061 3.152890 4.147336 5.862506 7.016255 5.746816 3.832019 2.635988 3.219693 1.775764 0.000000 2.236243 4.285211 2.804783 4.526161 5.424126 4.891581 3.143723 2.731174 3.585691 2.188571 4.140402 3.516304 1.098540 5.586961 6.372876 5.545433 5.585137 5.256307 4.429948 5.867278 3.969228 3.783226 2.518580 3.818036 4.077391 5.225570 4.015678 4.362920 3.841899 3.832241 1.784649 1.802492 0.000000 1.0514192 0.6007943 0.4806737 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= 168 168 168 168 168 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 7021 NPrTT= 34786 LenC2= 6723 LenP2D= 22712. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.73D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 168 169 169 169 169 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -543.327995757700 -543.449838845229 -0.121843087529 -543.682076379451 -0.232237534223 -543.684812541523 -0.002736162071 -543.704366401889 -0.019553860366 -543.705322609392 -0.000956207503 -543.705342682257 -0.000020072865 -543.705346718062 -0.000004035804 -543.705387934910 -0.000041216848 -543.705387717890 0.000000217020 -543.705388330345 -0.000000612454 -543.705388433681 -0.000000103337 -543.705388437417 -0.000000003736 -543.705388437553 -0.000000000137 -543.705388437582 -0.000000000029 -543.705388437587 -0.000000000005 -543.705388438 16 5.415088507241e+02 -2.999861388170e+03 1.046902148160e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247756. IVT= 107356 IEndB= 107356 NGot= 939524096 MDV= 833776361 LenX= 833776361 LenY= 833747020 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.30855053e-01 -1.55003466e-01 -4.85567139e-02 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 8 6 6 6 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 1 1 1 1 -0.005076506 0.008379908 0.001526308 -0.001459382 -0.002666459 0.000421844 0.003579631 0.005058955 0.002358664 -0.003545196 -0.008749907 0.004018567 0.004205928 -0.002145923 0.003228170 -0.001791204 0.001028663 -0.005766292 0.001143801 -0.001443155 0.007771133 0.010014458 -0.013627163 0.002449274 0.003801388 0.005920362 -0.000347049 -0.012611432 -0.000194218 -0.003006143 0.007403761 0.011681159 -0.002385632 -0.004955857 -0.006227458 -0.002319046 0.006518874 0.016208478 0.005884973 0.014250611 0.001437185 -0.006600191 0.003874172 -0.002790303 -0.004648066 0.001638140 0.001541819 0.004389518 -0.004831338 -0.006431755 0.001998598 -0.004236705 -0.007187986 0.000715101 -0.002795470 0.002995383 -0.001927156 0.006593371 -0.002233572 -0.002254504 -0.001148485 -0.006501264 0.002069746 0.005822412 0.000653405 0.001490532 -0.004009993 0.002140064 -0.000923422 -0.004602214 -0.003796343 -0.001330391 -0.002589000 0.001234819 -0.001803689 0.002243915 -0.001096763 -0.001140938 -0.000377774 0.001001648 0.002941264 0.001434743 -0.005439908 -0.000159009 -0.005005358 0.002996323 0.003034010 -0.002270477 0.003878621 -0.004492526 -0.000501296 0.002880187 -0.001655787 -0.008995268 -0.000234666 -0.001749422 -0.001722245 0.001729865 -0.001788443 0.016208478 0.004952757 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -543.717293560019 -543.717356589089 -0.000063029070 -543.717356477123 0.000000111966 -543.717608989814 -0.000252512692 -543.717609018425 -0.000000028610 -543.717609293175 -0.000000274750 -543.717609465119 -0.000000171944 -543.717609473157 -0.000000008038 -543.717609473842 -0.000000000685 -543.717609473954 -0.000000000112 -543.717609473961 -0.000000000007 -543.717609473949 0.000000000012 -543.717609474 12 5.407916360434e+02 -2.968086146844e+03 1.031447359706e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247756. IVT= 107356 IEndB= 107356 NGot= 939524096 MDV= 833776361 LenX= 833776361 LenY= 833747020 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.765255 -9.955543 -9.942538 -9.915070 -9.905344 -9.892177 -9.884193 -9.883262 -9.880962 -9.877442 -9.876146 -9.874424 -9.873218 -0.943145 -0.743477 -0.725124 -0.696946 -0.656749 -0.623059 -0.618270 -0.612975 -0.597283 -0.550607 -0.491293 -0.487160 -0.448581 -0.418110 -0.398444 -0.395781 -0.391498 -0.379307 -0.372369 -0.366288 -0.361774 -0.353900 -0.349501 -0.335942 -0.332044 -0.328938 -0.327877 -0.315369 -0.311508 -0.296917 -0.290689 -0.289501 -0.279385 -0.264102 -0.254359 -0.199084 -0.167835 -0.011696 0.003658 0.068764 0.081896 0.101087 0.106795 0.113107 0.116630 0.120742 0.130447 0.134468 0.136412 0.140400 0.143252 0.145163 0.156481 0.157711 0.165306 0.169990 0.174949 0.181040 0.181738 0.189206 0.193693 0.200140 0.203056 0.211715 0.216136 0.227294 0.228078 0.238355 0.243898 0.249330 0.252356 0.258892 0.269203 0.281318 0.289804 0.294647 0.309245 0.326103 0.332590 0.336092 0.345413 0.354236 0.370645 0.377550 0.391701 0.392998 0.401820 0.416495 0.424339 0.430819 0.442016 0.448612 0.461290 0.474241 0.492061 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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 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 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 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 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 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|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S 1.13244 0.85923 0.94800 0.94683 1.03643 1.07950 1.28018 0.26402 0.31754 0.45431 1.17441 0.81395 0.72839 0.51045 0.83842 0.86607 0.85739 0.02234 -0.02763 -0.02552 1.17459 0.81372 0.74603 0.56315 0.90160 0.69055 0.87812 0.02990 -0.04448 0.00021 1.17432 0.81413 0.73730 0.51723 0.91058 0.87830 0.83908 0.24475 0.04956 0.32325 1.17425 0.81427 0.72378 0.72222 0.91337 0.88294 0.91074 0.23103 0.17765 0.20437 1.17428 0.81422 0.72606 0.70547 0.91641 0.91749 0.86412 0.21473 0.24030 0.15159 1.17424 0.81422 0.72578 0.70860 0.93331 0.92655 0.85146 0.24673 0.24319 0.13284 1.17438 0.81397 0.74764 0.51526 0.88826 0.91264 0.81002 0.04103 0.19577 0.24609 1.17453 0.81399 0.77695 0.29865 0.74146 0.95646 0.80368 -0.06705 -0.05708 0.18489 1.17449 0.81402 0.75589 0.40099 0.89468 0.88467 0.75624 -0.05865 -0.16435 0.16931 1.17417 0.81434 0.72430 0.72022 0.92677 0.88324 0.93222 0.22236 0.17261 0.22742 1.17423 0.81429 0.72562 0.72665 0.89225 0.91444 0.91278 0.18339 0.22981 0.21696 1.17420 0.81428 0.72264 0.73817 0.94867 0.87239 0.91088 0.26329 0.16212 0.21170 0.51249 0.22945 0.51042 0.27860 0.51274 0.25085 0.51118 0.27775 0.51262 0.28660 0.51007 0.24442 0.51114 0.27391 0.51105 0.26090 0.50985 0.25993 0.51065 0.24992 0.51612 0.27385 0.50558 0.25691 0.50879 0.25864 0.50627 0.25863 0.51221 0.26107 0.50762 0.27736 0.50752 0.27211 0.50753 0.27746 0.50771 0.28551 0.50793 0.20650 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 27 28 29 30 31 32 33 O C C C 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 H H H H -0.318484 0.241731 0.246614 -0.488517 -0.754631 -0.724652 -0.756915 -0.345053 0.373516 0.372708 -0.797649 -0.790424 -0.818344 0.258063 0.210973 0.236414 0.211070 0.200774 0.245510 0.214944 0.228055 0.230220 0.239427 0.210022 0.237503 0.232566 0.235098 0.226716 0.215023 0.220370 0.215006 0.206775 0.285570 0.00000 6.42974816e-02 -1.98632840e-01 7.77546495e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1634 -0.5049 0.1976 0.5663 -75.2483 -78.2161 -82.4700 1.2204 -0.3030 -0.0195 3.3965 0.4287 -3.8252 1.2204 -0.3030 -0.0195 1.2407 7.7146 -1.4001 6.2497 7.9441 -6.4222 -1.5995 4.0342 -3.8137 -0.6288 -2022.1904 -1079.8295 -516.8122 -13.9583 -28.3120 18.3772 -7.9940 -7.6973 -13.2196 -514.3442 -437.4728 -263.8246 -0.3048 -5.6817 -7.6224 0 -543.7176095 1.595E-9 6.821E-6 2.5252184,0.3187462,-2.8439646,0.9073713,-0.2253022,-0.0144784 C01[X(C12H20O1)] 0.0642975 -0.1986328 0.0777546 @ 0.000003640 -0.000002114 0.000001060 -0.000010232 0.000011325 -0.000002184 0.000000074 -0.000003924 -0.000016816 0.000004315 -0.000019910 0.000013044 -0.000003682 -0.000013163 0.000011255 0.000002179 0.000001291 0.000006282 0.000003445 -0.000001189 0.000018790 0.000001425 -0.000003656 0.000015990 -0.000016190 0.000004588 -0.000003800 0.000000682 0.000000618 -0.000008740 0.000012411 -0.000001474 0.000005719 -0.000003052 0.000004322 -0.000003914 0.000016582 0.000010988 -0.000015698 0.000006153 0.000001230 0.000002232 -0.000003201 -0.000001579 0.000001133 -0.000006367 -0.000000655 0.000003857 -0.000006820 0.000000854 -0.000001019 -0.000001369 -0.000001809 0.000001825 0.000002815 -0.000001258 -0.000001366 0.000002550 -0.000004152 0.000002737 -0.000005568 0.000000201 -0.000004122 -0.000002806 -0.000002978 0.000000640 0.000001504 -0.000003839 0.000001856 -0.000003770 0.000006254 -0.000010262 0.000005804 -0.000003025 0.000004462 0.000005282 -0.000007312 0.000005430 0.000005203 -0.000003248 0.000005340 0.000001435 0.000007235 -0.000009077 -0.000002836 0.000004381 -0.000005338 0.000001365 0.000010660 -0.000003534 -0.000000043 0.000003393 -0.000005351 -0.000003459 0.000005962 -0.000004727 -0.000007471 0.000001984 -0.000005704 160.12779999999998 AuxInfo=1/0/N:12,13,11,5,6,7,8,4,10,9,2,3,1/E:(1,2)(4,5)/CRV:7.3,8.3,9.3,10.3/rA:33OCCC3CCCC3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s3;s1s4;s8;s9;s10;s10;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000189188 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C12H20O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.12779999999998 0 1 AuxInfo=1/0/N:12,13,11,5,6,7,8,4,10,9,2,3,1/E:(1,2)(4,5)/CRV:7.3,8.3,9.3,10.3/rA:33OCCC3CCCC3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s3;s1s4;s8;s9;s10;s10;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27903.inp" -scrdir="/scratch/" chk=000189188-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 000189188 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 16 12 12 12 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 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 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 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| 0.000120 0.000026 0.046517 0.012951 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.178725e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 852.1295186316 170 392 170 50 50 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 33 33 33 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 0 0 0 0 0 0 0 160.12779999999998 AuxInfo=1/0/N:12,13,11,5,6,7,8,4,10,9,2,3,1/E:(1,2)(4,5)/CRV:7.3,8.3,9.3,10.3/rA:33OCCC3CCCC3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s3;s1s4;s8;s9;s10;s10;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.447962 0.000000 1.535985 1.594440 0.000000 2.317233 1.533385 2.401149 0.000000 3.794593 1.546751 2.628614 2.578039 0.000000 3.238725 1.559033 2.614250 2.500427 2.530230 0.000000 2.442283 2.620641 1.549060 3.175199 2.952470 3.968366 0.000000 2.512754 2.613545 1.516742 3.727277 3.473963 2.913389 2.520319 0.000000 1.420738 2.373595 2.359940 1.358849 3.656143 3.228149 3.113869 3.635861 0.000000 3.064547 3.901814 2.602998 4.818810 4.823537 4.082975 3.320488 1.363628 4.411096 0.000000 2.455152 3.854295 3.745935 2.615615 5.079299 4.559723 4.295875 4.924550 1.497703 5.457349 0.000000 4.543460 5.058728 3.965319 6.145154 5.814989 4.929611 4.644792 2.500890 5.848183 1.521970 6.903844 0.000000 3.012414 4.686248 3.203596 5.208191 5.755025 5.072076 3.639912 2.562089 4.422210 1.518572 5.109099 2.558009 0.000000 3.362781 2.324129 3.453528 1.090780 2.937886 3.040108 4.089212 4.754820 2.182343 5.887102 3.014484 7.175511 6.292469 0.000000 4.566924 2.181538 3.576913 2.883822 1.106094 2.706219 4.017013 4.391964 4.163759 5.754833 5.491615 6.680739 6.718591 2.855284 0.000000 3.984495 2.213303 2.916641 2.815488 1.102976 3.510139 2.670310 3.977710 3.778245 5.246399 5.085635 6.345053 5.993118 3.107861 1.783853 0.000000 4.309127 2.205327 2.901382 3.534970 1.107016 2.829025 3.171163 3.279495 4.472950 4.587374 5.948156 5.344885 5.716429 3.999991 1.784103 1.793078 0.000000 3.956923 2.226545 3.022958 3.485380 2.728596 1.106299 4.277533 2.846535 4.198263 3.985981 5.579522 4.532399 5.222649 4.032023 2.930015 3.793431 2.579619 0.000000 2.932285 2.205850 2.752919 2.784157 3.495621 1.103911 4.273161 2.861387 3.070032 3.756334 4.220035 4.602979 4.586554 3.433730 3.762533 4.376678 3.793817 1.792954 0.000000 4.019832 2.191551 3.551574 2.687155 2.838990 1.105663 4.795718 4.012522 3.643946 5.182335 4.828939 6.002885 6.120956 2.814862 2.568023 3.808316 3.299571 1.786125 1.789957 0.000000 3.432488 2.970855 2.202140 3.842654 2.778427 4.234411 1.103795 2.774493 4.060331 3.641057 5.326580 4.717837 4.239726 4.656410 3.865281 2.443925 2.674071 4.298633 4.729480 5.045287 0.000000 2.687212 2.804673 2.200636 2.880249 3.010202 4.322015 1.104890 3.485226 2.875104 4.327850 3.894570 5.709063 4.480411 3.616266 3.938365 2.427760 3.528065 4.814562 4.686810 4.959920 1.797005 0.000000 2.641190 3.557786 2.173871 3.993716 4.038720 4.773448 1.102907 2.755498 3.589879 3.086679 4.536567 4.409732 3.023203 4.959269 5.109239 3.756555 4.166734 5.055303 4.884457 5.678963 1.784730 1.796656 0.000000 3.420226 2.718075 2.200812 4.104191 3.243829 2.688391 3.141354 1.099680 4.329638 2.105782 5.717279 2.648290 3.527536 5.014450 4.052711 3.933519 2.766726 2.219993 2.883300 3.741719 3.056240 4.077878 3.573633 0.000000 2.724409 4.383935 4.168731 3.320627 5.768225 4.784337 4.937906 5.087601 2.151199 5.424080 1.106020 6.779131 4.966490 3.773148 6.178411 5.922283 6.553070 5.777790 4.198114 5.084905 5.985084 4.728479 5.059416 5.908996 0.000000 3.395234 4.261570 4.501819 2.804976 5.335216 4.912655 5.022127 5.764632 2.149632 6.426887 1.102105 7.857434 6.180480 2.781661 5.548251 5.311597 6.312643 5.992592 4.682099 4.940240 5.981165 4.465333 5.400750 6.449205 1.793021 0.000000 2.763182 4.454242 4.056389 3.316710 5.556252 5.374211 4.243758 5.253477 2.157436 5.654198 1.105920 7.144930 5.080216 3.765308 6.088573 5.373534 6.390719 6.330204 5.081435 5.745175 5.313263 3.747203 4.284105 6.148442 1.780440 1.795062 0.000000 4.981179 4.955576 4.136378 6.222207 5.514886 4.659105 4.875009 2.625856 6.162204 2.191278 7.359210 1.103949 3.518188 7.184536 6.294647 6.150176 4.891619 4.037884 4.497034 5.680608 4.755780 5.943244 4.855384 2.295307 7.303119 8.230782 7.700779 0.000000 5.215367 5.850535 4.620405 6.929089 6.480243 5.899412 4.985389 3.246648 6.579039 2.178350 7.591537 1.108435 2.816173 7.981815 7.415233 6.882105 5.948962 5.489786 5.636994 6.987839 4.963573 6.069396 4.568722 3.438693 7.507177 8.586600 7.696187 1.792196 0.000000 4.935876 5.651775 4.629243 6.617047 6.575737 5.311795 5.483956 3.227728 6.213979 2.178316 7.132204 1.108237 2.839914 7.631090 7.371403 7.177373 6.181909 4.968756 4.782288 6.333903 5.685714 6.498574 5.222328 3.417741 6.835610 8.092094 7.428068 1.790527 1.776295 0.000000 3.565683 5.349398 4.003848 5.775257 6.553883 5.490945 4.651803 3.292189 4.895785 2.166873 5.399560 2.795745 1.108275 6.829629 7.444432 6.888193 6.540954 5.659038 4.811937 6.496255 5.293062 5.437565 4.084249 4.171273 5.027337 6.470363 5.439732 3.820046 3.125732 2.624859 0.000000 3.887467 5.488192 3.930217 6.056804 6.382620 6.000047 3.985969 3.269157 5.286434 2.166715 5.935812 2.830182 1.109029 7.142437 7.410185 6.501467 6.251988 6.066225 5.610534 7.069916 4.444741 4.845062 3.152890 4.147336 5.862505 7.016255 5.746816 3.832020 2.635987 3.219692 1.775764 0.000000 2.236242 4.285211 2.804783 4.526161 5.424126 4.891580 3.143723 2.731175 3.585690 2.188571 4.140402 3.516305 1.098540 5.586961 6.372876 5.545433 5.585138 5.256307 4.429948 5.867278 3.969229 3.783226 2.518580 3.818037 4.077390 5.225570 4.015678 4.362921 3.841899 3.832241 1.784650 1.802492 0.000000 C12H20O 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 0 0 0 0 0 0 0 160.12779999999998 AuxInfo=1/0/N:12,13,11,5,6,7,8,4,10,9,2,3,1/E:(1,2)(4,5)/CRV:7.3,8.3,9.3,10.3/rA:33OCCC3CCCC3C3C3CCCHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s3;s1s4;s8;s9;s10;s10;s4;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0514192 0.6007942 0.4806736 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= 7021 NPrTT= 34786 LenC2= 6723 LenP2D= 22712. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.73D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 169 169 169 169 169 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -543.363583383308 -543.475249308682 -0.111665925374 -543.691068139509 -0.215818830828 -543.695084502436 -0.004016362927 -543.716174176228 -0.021089673791 -543.717356361911 -0.001182185684 -543.717386969216 -0.000030607305 -543.717392043419 -0.000005074203 -543.717613287090 -0.000221243671 -543.717613283554 0.000000003536 -543.717613629432 -0.000000345878 -543.717613799955 -0.000000170523 -543.717613811618 -0.000000011663 -543.717613811848 -0.000000000229 -543.717613811925 -0.000000000077 -543.717613811937 -0.000000000012 -543.717613811936 0.000000000001 -543.717613812 17 5.407915864439e+02 -2.968085957316e+03 1.031447238429e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248044. IVT= 107644 IEndB= 107644 NGot= 939524096 MDV= 833776073 LenX= 833776073 LenY= 833746732 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= 14535 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108149967. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 6.00D-15 1.00D-09 XBig12= 1.82D+02 8.04D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 6.00D-15 1.00D-09 XBig12= 3.79D+01 1.34D+00. 99 vectors produced by pass 2 Test12= 6.00D-15 1.00D-09 XBig12= 8.00D-02 2.79D-02. 99 vectors produced by pass 3 Test12= 6.00D-15 1.00D-09 XBig12= 1.54D-05 3.11D-04. 43 vectors produced by pass 4 Test12= 6.00D-15 1.00D-09 XBig12= 1.01D-09 2.61D-06. 3 vectors produced by pass 5 Test12= 6.00D-15 1.00D-09 XBig12= 5.74D-14 1.75D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 442 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 154.912 -7.597 138.726 0.984 0.894 105.161 246.808 -36.318 245.928 2.210 -0.519 165.218 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1823.400S 2017-10-24T17:52:20.000+02:00 -18.76526 -9.95554 -9.94254 -9.91507 -9.90535 -9.89217 -9.88420 -9.88326 -9.88097 -9.87744 -9.87614 -9.87442 -9.87322 -0.94315 -0.74348 -0.72513 -0.69695 -0.65675 -0.62306 -0.61827 -0.61298 -0.59729 -0.55061 -0.49129 -0.48716 -0.44858 -0.41811 -0.39844 -0.39578 -0.39150 -0.37931 -0.37237 -0.36629 -0.36177 -0.35390 -0.34950 -0.33594 -0.33204 -0.32894 -0.32788 -0.31537 -0.31151 -0.29692 -0.29069 -0.28950 -0.27939 -0.26410 -0.25436 -0.19909 -0.16784 -0.01170 0.00366 0.06876 0.08189 0.10109 0.10680 0.11311 0.11663 0.12074 0.13045 0.13447 0.13641 0.14040 0.14325 0.14516 0.15648 0.15771 0.16531 0.16999 0.17495 0.18104 0.18174 0.18921 0.19369 0.20014 0.20306 0.21171 0.21613 0.22729 0.22808 0.23835 0.24390 0.24933 0.25236 0.25889 0.26920 0.28132 0.28980 0.29465 0.30924 0.32610 0.33259 0.33609 0.34541 0.35423 0.37064 0.37755 0.39170 0.39299 0.40181 0.41648 0.42433 0.43082 0.44199 0.44861 0.46129 0.47423 0.49206 0.49748 0.51191 0.51830 0.54401 0.54937 0.58711 0.60417 0.61799 0.63358 0.65415 0.66325 0.69827 0.74140 0.82346 0.84523 0.86934 0.87669 0.90104 0.92661 0.95335 0.96089 0.97124 1.00028 1.01223 1.02200 1.04149 1.05535 1.07755 1.08531 1.09836 1.10197 1.10579 1.12324 1.13923 1.14743 1.15725 1.17954 1.20740 1.21567 1.23761 1.24457 1.28234 1.28380 1.30572 1.34056 1.34682 1.40684 1.45770 1.80564 22.38383 22.46031 22.53482 22.60976 22.62206 22.64169 22.66224 22.66407 22.66757 22.69631 22.74650 22.78109 41.59007 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 27 28 29 30 31 32 33 O C C C 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 H H H H -0.318506 0.241817 0.246695 -0.488546 -0.754688 -0.724689 -0.756948 -0.345099 0.373502 0.372659 -0.797619 -0.790408 -0.818325 0.258059 0.210975 0.236422 0.211088 0.200785 0.245514 0.214938 0.228064 0.230222 0.239433 0.210055 0.237497 0.232559 0.235085 0.226721 0.215020 0.220373 0.215009 0.206776 0.285562 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O C C C C C C C C C C C C -0.318506 0.241817 0.246695 -0.230487 -0.096204 -0.063452 -0.059230 -0.135045 0.373502 0.372659 -0.092478 -0.128294 -0.110979 0.00000 6.13038592e-02 -1.98283252e-01 8.11592677e-02 1.54912272e+02 -7.59691739e+00 1.38726255e+02 9.84070119e-01 8.94217711e-01 1.05160588e+02 -8.0769 -0.0011 -0.0010 -0.0007 11.0429 14.9970 41.1940 77.3947 114.5150 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 40.2561 77.3245 114.4864 123.9084 136.4161 149.8917 158.1507 191.9927 220.4895 234.5300 253.2190 271.8353 285.7283 314.3704 330.9127 338.4932 343.1439 364.8906 392.7481 417.4577 461.8761 491.0425 545.0945 566.1292 574.1778 608.5928 722.9911 748.6097 790.3680 819.3413 837.9634 875.3935 923.4298 927.1428 941.2378 951.8065 960.7265 988.1231 991.6946 1003.5949 1041.8966 1049.7733 1068.3775 1085.4646 1103.3987 1131.6072 1166.4090 1198.7169 1212.7833 1231.1814 1263.5134 1286.3454 1361.0006 1372.9357 1377.1925 1386.8959 1393.5394 1398.8811 1400.4424 1452.7415 1453.5692 1456.4292 1461.6727 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