Gaussian 09 GINC-KIMIK2105 CBGUSER 000005538 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 272.21279999999985 0 1 AuxInfo=1/0/N:15,20,12,9,10,17,5,16,18,7,13,11,4,21,14,19,8,6,22,3,1,2/E:(4,5)/CRV:6.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:50OO1CCCC3CC3CCC3CC3C3CC3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s6s7;s3;s3;s6;s8;s11;s13;s14;s14;s16;s17;s18;s19;s19;s1s2s21;s4;s4;s5;s5;s7;s7;s9;s9;s9;s10;s10;s10;s11;s12;s12;s12;s13;s15;s15;s15;s16;s17;s18;s20;s20;s20;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28677.inp" -scrdir="/scratch/" chk=000005538.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000005538 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 16 16 12 12 12 12 12 12 12 12 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 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 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 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 20 21 21 22 50 22 4 6 9 10 5 23 24 7 25 26 8 11 8 27 28 12 29 30 31 32 33 34 13 35 36 37 38 14 39 15 16 40 41 42 17 43 18 44 19 45 20 21 46 47 48 22 49 1.3548 0.9811 1.218 1.5534 1.547 1.5483 1.5459 1.5181 1.0975 1.0991 1.5211 1.096 1.0961 1.3568 1.4537 1.5154 1.0972 1.0977 1.5113 1.0962 1.0953 1.0968 1.0962 1.0963 1.0954 1.3431 1.0836 1.0929 1.0943 1.097 1.4632 1.0877 1.5116 1.3509 1.0966 1.0889 1.0967 1.4519 1.0908 1.3446 1.0808 1.4678 1.0903 1.5071 1.3483 1.0955 1.0912 1.096 1.48 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 22 4 4 4 6 6 9 3 3 3 5 5 23 4 4 4 7 7 25 3 3 8 5 5 5 8 8 27 6 6 7 3 3 3 29 29 30 3 3 3 32 32 33 6 6 13 8 8 8 36 36 37 11 11 14 13 13 15 14 14 14 40 40 41 14 14 17 16 16 18 17 17 19 18 18 20 19 19 19 46 46 47 19 19 22 1 1 2 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 50 6 9 10 9 10 10 5 23 24 23 24 24 7 25 26 25 26 26 8 11 11 8 27 28 27 28 28 7 12 12 29 30 31 30 31 31 32 33 34 33 34 34 13 35 35 36 37 38 37 38 38 14 39 39 15 16 16 40 41 42 41 42 42 17 43 43 18 44 44 19 45 45 20 21 21 46 47 48 47 48 48 22 49 49 2 21 21 111.9717 111.5769 105.9848 108.9775 112.0971 109.5482 108.5301 112.2415 110.4653 109.9387 109.3589 108.4664 106.1679 110.0362 110.5582 110.0108 110.11 109.5489 106.5139 122.2385 115.5982 122.1538 114.6421 108.0489 109.1362 109.6907 108.1829 106.867 122.5018 125.7605 111.7376 111.3452 112.3483 110.8458 108.1594 107.5668 106.3235 111.1544 111.4459 111.8814 107.1352 107.7732 107.2139 123.1719 116.5979 120.1819 113.6281 110.6863 109.8434 110.0212 104.8796 107.4588 126.2682 120.0794 113.5099 117.3907 124.1731 118.4362 109.9085 116.7899 109.9289 106.0627 108.2368 105.5253 128.5149 117.0855 114.3997 122.5238 118.8592 118.6141 126.8605 117.8529 115.2865 117.2403 117.8703 124.8801 110.4907 113.7574 110.665 107.3773 108.7591 105.5505 125.9076 119.7996 114.2835 124.5102 108.3273 127.1527 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 50 50 6 6 6 9 9 9 10 10 10 4 4 9 9 10 10 4 4 4 6 6 6 10 10 10 4 4 4 6 6 6 9 9 9 3 3 3 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 3 3 11 11 3 3 8 8 5 5 27 27 28 28 6 6 6 7 7 7 6 6 35 35 11 11 39 39 13 13 13 16 16 16 13 13 15 15 14 14 43 43 16 16 44 44 17 17 45 45 18 18 18 21 21 21 18 18 20 20 19 19 49 49 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 21 21 21 21 22 22 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 21 21 21 21 22 22 22 22 2 21 5 23 24 5 23 24 5 23 24 8 11 8 11 8 11 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 7 25 26 7 25 26 7 25 26 8 27 28 8 27 28 8 27 28 7 12 7 12 13 35 13 35 6 12 6 12 6 12 36 37 38 36 37 38 14 39 14 39 15 16 15 16 40 41 42 40 41 42 17 43 17 43 18 44 18 44 19 45 19 45 20 21 20 21 46 47 48 46 47 48 22 49 22 49 1 2 1 2 -0.4997 -179.4315 -44.3965 -166.7315 76.4258 -166.6778 70.9871 -45.8556 76.7006 -45.6345 -162.4772 12.9162 -168.1826 131.6125 -49.4863 -107.848 71.0532 70.9934 -167.5099 -48.7126 -50.9559 70.5408 -170.6618 -172.084 -50.5873 68.2101 53.5984 173.0325 -66.9409 175.9271 -64.6388 55.3878 -61.3877 58.0465 178.0731 60.4052 -61.4408 -178.8067 -176.6342 61.5198 -55.8461 -61.2623 176.8917 59.5258 -43.9689 -166.6096 77.5359 78.1432 -44.4975 -160.352 -165.0342 72.3251 -43.5294 2.6164 -177.4687 -176.2132 3.7018 -138.9018 43.6274 40.0004 -137.4704 13.2935 -166.6322 135.0429 -44.8828 -108.7312 71.3431 26.7812 -97.596 143.9011 -153.2961 82.3268 -36.1762 -179.9953 4.6382 -2.6115 -177.978 0.0155 179.9978 175.6435 -4.3742 61.3922 -177.776 -57.6428 -118.5911 2.2407 122.3739 -179.999 0.0046 -0.0169 179.9867 179.9958 0.6173 -0.0077 -179.3862 -179.7793 0.1927 -0.3993 179.5727 -1.0565 179.9994 178.9709 0.0267 66.6318 -172.5147 -53.8902 -114.506 6.3475 124.972 -179.9958 1.1739 1.1485 -177.6818 -152.2285 28.876 26.658 -152.2376 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 265 300 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 50 50 50 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= 17766 NPrTT= 88956 LenC2= 13585 LenP2D= 41892. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 9.92D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 265 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00150 0.00242 0.00263 0.00401 0.00622 0.00636 0.00662 0.00727 0.01004 0.01192 0.01230 0.01252 0.01396 0.01399 0.01410 0.01432 0.01832 0.01948 0.02019 0.02076 0.02107 0.02113 0.02275 0.02410 0.02693 0.02738 0.02823 0.02898 0.03020 0.03416 0.04305 0.04689 0.04891 0.05210 0.05264 0.05410 0.05472 0.05592 0.05757 0.05900 0.05928 0.06800 0.06856 0.06924 0.07030 0.07219 0.07289 0.07370 0.07776 0.07821 0.08359 0.09617 0.09883 0.12085 0.13245 0.14226 0.15696 0.15920 0.15963 0.15995 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16010 0.16018 0.16049 0.16083 0.16167 0.16322 0.16343 0.18959 0.21272 0.22006 0.22048 0.22266 0.22888 0.23046 0.23087 0.23890 0.24770 0.24870 0.25108 0.25486 0.26618 0.27788 0.27973 0.28902 0.29161 0.29687 0.29924 0.30307 0.31183 0.31560 0.31889 0.32575 0.33778 0.33812 0.33944 0.33959 0.33999 0.34036 0.34052 0.34060 0.34079 0.34097 0.34104 0.34110 0.34118 0.34143 0.34184 0.34209 0.34255 0.34287 0.34481 0.34511 0.34738 0.34845 0.34880 0.34974 0.35027 0.35651 0.35793 0.36196 0.36955 0.37427 0.39016 0.41183 0.42973 0.51208 0.51568 0.55084 0.56007 0.56836 0.58353 0.60845 0.90645 RFO step: Lambda=-2.52040696D-07. 1 2 3 0.00182588 0.00000137 0.00000000 0.00000091 0.00000047 0.00000047 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 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 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 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 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 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 2.68039 1.88046 2.38799 2.94382 2.94482 2.94727 2.94446 2.90554 2.09304 2.09735 2.90670 2.09247 2.09097 2.61680 2.78420 2.87944 2.09785 2.10274 2.87212 2.08944 2.08775 2.09109 2.09166 2.08899 2.08828 2.60987 2.07520 2.08221 2.09623 2.09323 2.75497 2.07504 2.86921 2.63609 2.09053 2.07946 2.09170 2.72013 2.08142 2.61977 2.07327 2.75232 2.07977 2.86897 2.62555 2.09090 2.07640 2.09105 2.76463 2.07120 1.88276 1.94568 1.86534 1.91600 1.93514 1.90581 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1.94061 1.96810 1.90899 1.89259 1.88435 1.86595 1.92759 1.93726 1.94449 1.88781 1.88991 1.87470 2.22216 2.01940 2.03984 1.96898 1.95141 1.91002 1.88073 1.89477 1.85354 2.19339 2.07175 2.01749 2.07557 2.05993 2.14768 1.93449 1.96677 1.93287 1.88062 1.86751 1.87758 2.22822 2.03710 2.01787 2.14979 2.06780 2.06560 2.19119 2.06016 2.03184 2.08166 2.05068 2.15084 1.92684 1.94081 1.92694 1.89855 1.87062 1.89834 2.21667 2.07564 1.99088 2.09355 1.91768 2.27195 0.00014 -3.14120 -0.74088 -2.89437 1.36367 -2.85804 1.27166 -0.75349 1.37316 -0.78033 -2.80548 0.13655 -2.99607 2.21263 -0.91999 -1.98355 1.16701 1.23383 -2.91934 -0.84562 -0.88994 1.24007 -2.96939 -2.98344 -0.85343 1.22029 1.08371 -3.10577 -1.01739 -3.06161 -0.96791 1.12048 -0.94987 1.14384 -3.05097 1.09590 -1.00801 -3.06943 -3.05859 1.12069 -0.94073 -1.01368 -3.11758 1.10418 -0.82761 -2.95946 1.30396 1.27964 -0.85221 -2.87197 -2.95006 1.20128 -0.81849 0.10722 -2.99363 -3.04410 0.13823 -2.53154 0.54355 0.61914 -2.58896 0.25391 -2.92404 2.40805 -0.76991 -1.88697 1.21826 0.35339 -1.76977 2.46480 -2.75097 1.40905 -0.63956 3.13232 0.02830 0.05791 -3.04612 0.02683 -3.11604 3.13189 -0.01098 1.02811 3.13725 -1.04186 -2.11214 -0.00301 2.10107 -3.13882 0.00250 0.00145 -3.14042 -3.14006 0.00225 0.00180 -3.13907 -3.13919 0.00170 0.00169 -3.14061 0.00005 3.14136 -3.14085 0.00046 1.02669 3.13574 -1.03858 -2.11460 -0.00555 2.10331 -3.14093 0.00060 0.00036 -3.14129 -3.14109 0.00078 0.00056 -3.14074 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000165 0.000024 0.006206 0.001826 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.526665e-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 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 20 21 21 22 50 22 4 6 9 10 5 23 24 7 25 26 8 11 8 27 28 12 29 30 31 32 33 34 13 35 36 37 38 14 39 15 16 40 41 42 17 43 18 44 19 45 20 21 46 47 48 22 49 1.4184 0.9951 1.2637 1.5578 1.5583 1.5596 1.5581 1.5375 1.1076 1.1099 1.5382 1.1073 1.1065 1.3848 1.4733 1.5237 1.1101 1.1127 1.5199 1.1057 1.1048 1.1066 1.1069 1.1054 1.1051 1.3811 1.0981 1.1019 1.1093 1.1077 1.4579 1.0981 1.5183 1.395 1.1063 1.1004 1.1069 1.4394 1.1014 1.3863 1.0971 1.4565 1.1006 1.5182 1.3894 1.1065 1.0988 1.1065 1.463 1.096 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 22 4 4 4 6 6 9 3 3 3 5 5 23 4 4 4 7 7 25 3 3 8 5 5 5 8 8 27 6 6 7 3 3 3 29 29 30 3 3 3 32 32 33 6 6 13 8 8 8 36 36 37 11 11 14 13 13 15 14 14 14 40 40 41 14 14 17 16 16 18 17 17 19 18 18 20 19 19 19 46 46 47 19 19 22 1 1 2 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 50 6 9 10 9 10 10 5 23 24 23 24 24 7 25 26 25 26 26 8 11 11 8 27 28 27 28 28 7 12 12 29 30 31 30 31 31 32 33 34 33 34 34 13 35 35 36 37 38 37 38 38 14 39 39 15 16 16 40 41 42 41 42 42 17 43 43 18 44 44 19 45 45 20 21 21 46 47 48 47 48 48 22 49 49 2 21 21 107.8741 111.479 106.8763 109.7785 110.8753 109.1948 108.5745 112.7281 108.4841 109.0319 111.0329 108.5187 106.8622 108.7412 110.2229 110.7292 109.909 110.2981 106.9331 122.0009 114.7937 123.2035 113.5966 110.6742 109.8041 108.3419 108.8463 105.2205 122.5803 124.6102 112.7744 111.1807 112.7681 109.3782 108.441 107.9671 106.9089 110.4423 111.0013 111.4081 108.1638 108.2856 107.4093 127.3293 115.7012 116.8665 112.8072 111.816 109.4325 107.7546 108.5679 106.2006 125.6777 118.699 115.5914 118.9326 118.0156 123.0517 110.8394 112.6702 110.7445 107.7582 107.0038 107.5854 127.6651 116.7252 115.6097 123.1686 118.4768 118.3546 125.5447 118.0427 116.4126 119.2567 117.4855 123.2578 110.3881 111.2049 110.4105 108.7861 107.176 108.7652 127.0208 118.9284 114.0507 119.953 109.8614 130.1857 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001 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 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 50 50 6 6 6 9 9 9 10 10 10 4 4 9 9 10 10 4 4 4 6 6 6 10 10 10 4 4 4 6 6 6 9 9 9 3 3 3 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 3 3 11 11 3 3 8 8 5 5 27 27 28 28 6 6 6 7 7 7 6 6 35 35 11 11 39 39 13 13 13 16 16 16 13 13 15 15 14 14 43 43 16 16 44 44 17 17 45 45 18 18 18 21 21 21 18 18 20 20 19 19 49 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 21 21 21 22 22 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 11 11 11 11 8 8 8 8 8 8 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 21 21 21 21 22 22 22 2 21 5 23 24 5 23 24 5 23 24 8 11 8 11 8 11 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 7 25 26 7 25 26 7 25 26 8 27 28 8 27 28 8 27 28 7 12 7 12 13 35 13 35 6 12 6 12 6 12 36 37 38 36 37 38 14 39 14 39 15 16 15 16 40 41 42 40 41 42 17 43 17 43 18 44 18 44 19 45 19 45 20 21 20 21 46 47 48 46 47 48 22 49 22 49 1 2 1 0.0131 -179.9871 -42.399 -165.7875 78.1821 -163.7002 72.9114 -43.119 78.7298 -44.6586 -160.689 7.7429 -171.7682 126.6868 -52.8242 -113.7257 66.7632 70.7312 -167.2266 -48.4108 -50.9517 71.0906 -170.0937 -170.9101 -48.8679 69.9479 62.0586 -177.9779 -58.3252 -175.4476 -55.4841 64.1687 -54.4479 65.5156 -174.8316 62.7966 -57.7476 -175.8655 -175.2426 64.2132 -53.9047 -58.0781 -178.6223 63.2598 -47.4558 -169.5877 74.6824 73.2819 -48.85 -164.5799 -169.0573 68.8108 -46.9191 6.1959 -171.4928 -174.3346 7.9767 -145.0791 31.0887 35.4165 -148.4157 14.5577 -167.5054 137.9731 -44.0899 -108.1098 69.8272 20.2916 -101.3532 141.2661 -157.5962 80.7589 -36.6217 179.4612 1.6115 3.3321 -174.5176 1.5274 -178.5432 179.4361 -0.6345 58.9377 179.7798 -59.6676 -120.988 -0.1459 120.4067 -179.837 0.1471 0.0893 -179.9266 -179.9121 0.1268 0.1037 -179.8575 -179.8623 0.0997 0.0989 -179.9392 0.0139 179.9856 -179.9486 0.0231 58.8509 179.695 -59.4723 -121.1191 -0.2749 120.5578 -179.9903 0.0232 -0.0199 -180.0064 -179.9658 0.034 0.0212 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.21279999999985 AuxInfo=1/0/N:15,20,12,9,10,17,5,16,18,7,13,11,4,21,14,19,8,6,22,3,1,2/E:(4,5)/CRV:6.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:50OO1CCCC3CC3CCC3CC3C3CC3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s6s7;s3;s3;s6;s8;s11;s13;s14;s14;s16;s17;s18;s19;s19;s1s2s21;s4;s4;s5;s5;s7;s7;s9;s9;s9;s10;s10;s10;s11;s12;s12;s12;s13;s15;s15;s15;s16;s17;s18;s20;s20;s20;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.277908 0.000000 13.082022 12.963463 0.000000 14.371563 14.329481 1.553387 0.000000 14.218693 14.377150 2.550090 1.518127 0.000000 11.922681 11.811666 1.546993 2.563915 2.903220 0.000000 13.370804 13.501941 2.997087 2.490167 1.521133 2.519374 0.000000 12.093104 12.104294 2.544323 2.872150 2.555915 1.356829 1.515442 0.000000 13.577728 13.216809 1.548271 2.476848 3.845140 2.567555 4.265516 3.701689 0.000000 12.799299 12.842666 1.545946 2.522865 3.176074 2.526573 3.891044 3.498234 2.511661 0.000000 10.789801 10.535195 2.539590 3.880049 4.341575 1.453656 3.867638 2.460377 2.989451 3.138380 0.000000 11.259233 11.291197 3.977267 4.361010 3.873009 2.553808 2.505440 1.511346 4.986531 4.834870 3.014732 0.000000 9.506513 9.353986 3.706201 4.985285 5.155652 2.460355 4.479395 3.012719 4.306029 3.992182 1.343050 2.997397 0.000000 8.365617 8.035954 4.956729 6.336634 6.604218 3.842798 5.929673 4.445340 5.279996 5.110215 2.503951 4.225308 1.463200 0.000000 8.858850 8.185464 5.253983 6.723357 7.295233 4.417614 6.766996 5.282871 5.130365 5.466445 2.964508 5.271750 2.541881 1.511645 0.000000 7.067539 6.876323 6.134631 7.458094 7.541880 4.946355 6.767330 5.332080 6.587778 6.161945 3.733862 4.834389 2.487284 1.350937 2.460681 0.000000 5.935103 5.518526 7.447526 8.825157 8.975049 6.322845 8.209154 6.759532 7.750332 7.420687 5.026727 6.214300 3.869662 2.525075 2.981161 1.451928 0.000000 4.656510 4.484538 8.567369 9.891949 9.898407 7.388486 9.069428 7.680014 8.987741 8.473183 6.182394 6.984051 4.934835 3.727739 4.324990 2.452579 1.344560 0.000000 3.550335 3.052389 9.931628 11.293028 11.347426 8.790221 10.525457 9.121514 10.255300 9.809311 7.531450 8.411247 6.329934 5.036404 5.362019 3.845429 2.515947 1.467794 0.000000 4.303404 3.052787 10.244424 11.681444 11.921956 9.209138 11.171395 9.705759 10.346839 10.150253 7.842487 9.116054 6.788802 5.366354 5.261001 4.427842 2.976010 2.539833 1.507080 0.000000 2.299335 2.419030 10.956179 12.263293 12.190459 9.769655 11.322264 9.982039 11.393031 10.790384 8.591515 9.171765 7.327848 6.139833 6.624589 4.858014 3.685052 2.413037 1.348335 2.532467 0.000000 1.354771 1.218047 12.380474 13.710775 13.663858 11.214295 12.797703 11.448893 12.760043 12.194922 10.004007 10.627721 8.762935 7.526026 7.873998 6.280206 5.022181 3.828338 2.519782 3.078517 1.480046 0.000000 15.125724 15.108588 2.193100 1.097503 2.147982 3.505194 3.441454 3.926502 2.803838 2.654278 4.712936 5.425431 5.831441 7.130660 7.429212 8.265107 9.602833 10.682653 12.065370 12.413309 13.048283 14.484809 0.000000 14.865065 14.699316 2.187564 1.099086 2.137691 2.945307 2.719600 3.124022 2.585481 3.463361 4.198796 4.484408 5.381091 6.694979 6.973493 7.864243 9.208209 10.312110 11.697206 12.031284 12.699935 14.138826 1.756209 0.000000 13.885650 14.184350 2.813265 2.162023 1.095955 3.192098 2.159012 2.962069 4.256947 2.873985 4.509498 4.210070 5.159752 6.579551 7.366391 7.421574 8.846548 9.703971 11.150882 11.783687 11.941917 13.411398 2.500025 3.056747 0.000000 15.227812 15.415720 3.499379 2.155260 1.096147 3.943111 2.152031 3.473146 4.620931 4.110821 5.393563 4.654471 6.220018 7.673431 8.354570 8.598853 10.037524 10.941459 12.396055 12.991353 13.215175 14.691907 2.455544 2.466218 1.756589 0.000000 13.215500 13.514027 3.893972 3.418650 2.133482 3.299004 1.097153 2.149595 5.267623 4.518834 4.520888 2.638217 4.865194 6.288821 7.307765 6.943863 8.387614 9.112576 10.577171 11.355785 11.261326 12.738133 4.251950 3.754652 2.371478 2.542473 0.000000 14.021528 14.051998 3.585903 2.869922 2.147901 3.139466 1.097685 2.130647 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7.359166 5.674505 6.255097 4.584236 3.966078 4.142643 5.476728 2.260456 4.180685 3.798126 4.177000 0.000000 6.464799 5.566575 7.734996 9.184859 9.500697 6.725868 8.851855 7.356617 7.810658 7.684489 5.305529 6.943818 4.253443 2.818398 2.797629 2.186689 1.097125 2.137819 2.762815 2.642150 4.129812 5.272861 9.892022 9.531701 9.333972 10.595115 9.139846 9.433347 7.946970 7.062243 8.784372 8.522230 6.760617 7.980758 5.259308 6.091394 6.893803 7.853628 4.699288 3.533555 2.039470 3.529772 3.127166 0.000000 4.680493 5.004837 8.691805 9.908760 9.733084 7.416623 8.878811 7.562042 9.270218 8.593746 6.328175 6.777976 4.956938 4.096291 5.080687 2.701364 2.137224 1.100566 2.181427 3.544361 2.599022 4.059621 10.718103 10.361763 9.417903 10.752760 8.783025 9.542760 9.425449 8.787886 10.298335 9.589686 7.849045 8.496850 6.796673 6.160448 6.268306 7.599762 4.675625 5.801116 4.816137 5.793771 2.424347 3.103383 0.000000 5.223209 3.759378 10.082157 11.513761 11.815623 9.021598 11.054398 9.552311 10.063308 10.094885 7.608859 8.942171 6.546144 5.141843 4.990779 4.340894 2.973955 2.857897 2.167853 1.106458 3.282751 3.868072 12.252897 11.783746 11.686498 12.897224 11.293165 11.555668 10.093467 9.291678 11.037353 10.918995 9.167105 10.397260 7.527248 8.011331 8.861241 9.735568 6.899327 5.472977 4.046671 5.751432 5.039492 2.419625 3.879042 0.000000 4.072824 2.197171 11.443664 12.887521 13.113794 10.409311 12.398968 10.928854 11.519498 11.284223 9.016855 10.320832 7.881628 6.500055 6.456404 5.531440 4.092530 3.488657 2.172327 1.098784 2.681106 2.657722 13.585880 13.250996 12.872018 14.200721 12.552981 12.983088 11.646923 10.722195 12.467370 12.089949 10.313813 11.495454 8.983570 9.463823 10.103497 11.149800 8.121522 7.083104 5.506567 7.080555 6.068195 3.730676 4.348279 1.792934 0.000000 5.217327 3.752395 9.937936 11.421837 11.727896 9.025996 11.151579 9.684490 9.994421 9.676768 7.613712 9.272212 6.557698 5.151872 4.998966 4.350602 2.982281 2.862574 2.168197 1.106539 3.279977 3.862353 12.050525 11.840874 11.451223 12.828430 11.377935 11.793142 10.217658 9.154570 10.897746 10.431112 8.669038 9.925156 7.511562 8.458724 9.104720 10.191047 6.908760 5.761953 4.053991 5.476196 5.049249 2.428499 3.882881 1.780952 1.792765 0.000000 2.414650 3.360386 10.978099 12.193687 11.971331 9.710703 11.093953 9.815395 11.537422 10.818170 8.614630 8.949818 7.248092 6.308620 7.103036 4.927818 3.999275 2.613028 2.145902 3.541450 1.096034 2.156054 12.992960 12.653399 11.615534 12.971991 10.919275 11.746667 11.688818 11.009471 12.558171 11.789708 10.037984 10.685524 9.036339 8.336032 8.374689 9.695706 6.954816 7.815870 6.614651 7.808158 4.715605 4.629336 2.295570 4.186062 3.770883 4.184219 0.000000 0.995099 2.359394 14.262480 15.532231 15.358106 13.035126 14.487452 13.190287 14.714672 14.047113 11.863723 12.303040 10.524257 9.442557 9.969778 8.118787 6.947294 5.645008 4.478851 5.037983 3.213826 1.966852 16.307105 15.981999 14.986879 16.366028 14.311826 15.120406 14.858798 14.092340 15.719443 14.968729 13.194988 13.950880 12.168880 11.637453 11.746802 13.009091 10.318109 10.654840 9.256479 10.647709 8.061975 7.225733 5.642927 5.764165 4.431416 5.757385 3.399201 0.000000 0.7615797 0.0662282 0.0630337 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= 259 259 259 259 259 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 17766 NPrTT= 88956 LenC2= 13482 LenP2D= 41529. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 1.12D-03 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 258 258 258 258 258 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -927.508532561870 -927.709829937221 -0.201297375351 -927.917319257770 -0.207489320549 -925.376942583075 2.540376674695 -927.694764109170 -2.317821526094 -928.041090285530 -0.346326176361 -928.060041573069 -0.018951287539 -928.065772178320 -0.005730605251 -928.066425299787 -0.000653121466 -928.066514805793 -0.000089506006 -928.066517014450 -0.000002208657 -928.066829491342 -0.000312476892 -928.066829385965 0.000000105378 -928.066829884748 -0.000000498783 -928.066830012930 -0.000000128182 -928.066830046030 -0.000000033100 -928.066830047402 -0.000000001372 -928.066830047670 -0.000000000269 -928.066830047701 -0.000000000031 -928.066830047733 -0.000000000032 -928.066830048 20 9.244501230615e+02 -5.447357230257e+03 1.950728478015e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741510521. IVT= 251042 IEndB= 251042 NGot= 2818572288 MDV= 2087688596 LenX= 2087688596 LenY= 2087611979 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.45974425e+00 1.25577626e-01 2.35087088e-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 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 8 8 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 0.012925612 0.025166349 0.026383353 0.036668461 -0.037773226 -0.032588593 -0.011465560 -0.002118382 -0.000343231 0.002204595 0.000497534 -0.000034740 -0.003367571 0.001607238 0.001448884 -0.009620834 -0.014941847 0.006244266 0.000217157 -0.002251910 0.002332916 -0.005788735 0.019922221 -0.000909847 0.004570839 -0.000552147 -0.001107331 0.003267306 -0.000244033 0.001477256 -0.016299791 -0.005620275 -0.007770135 -0.004094579 -0.003664651 -0.008031320 0.042829832 0.007059771 0.008932019 -0.017240336 -0.031448279 -0.012123053 -0.009803316 -0.005259576 -0.002163640 0.024451688 0.022032576 0.008488623 -0.029650205 -0.009922683 -0.004620461 0.029813031 0.017790585 0.007054757 -0.027163228 -0.017399608 -0.008196343 0.005616128 -0.003841986 0.003068065 0.021752943 0.015000890 0.005522828 -0.056062229 0.015449161 0.007922531 -0.001732169 -0.006320754 0.004103945 -0.000469722 -0.001325529 -0.007193284 0.002669426 0.000235199 0.006713298 -0.006569609 0.003471500 0.000540178 0.003836989 0.008362360 -0.001312036 -0.003222270 0.003715591 -0.007895875 -0.000639328 0.000871369 -0.006370167 0.005898812 -0.003837203 0.000683850 -0.005461965 -0.000929289 0.003157136 -0.005909031 -0.003681397 0.001722693 0.006193385 -0.002366629 -0.000344216 0.000556791 0.005662053 0.002548814 0.001689051 -0.010162711 0.000023568 0.007595779 -0.004488786 0.001564638 0.005974810 0.005377558 0.002996489 -0.005727349 0.006696930 -0.001187342 -0.002699779 0.006755953 0.002253776 -0.005267699 -0.002562373 -0.005262134 0.008726023 0.002776087 0.000965954 -0.006260159 -0.004393653 0.002028668 0.000317696 0.008199042 0.002827942 0.000373276 -0.009651487 -0.003018218 -0.000490253 0.007063800 0.002274511 -0.002944225 -0.001852167 -0.005686817 0.007050383 0.003658579 -0.001687549 -0.007564706 -0.003208426 0.001887212 -0.001670620 0.003727476 0.003476851 0.011985257 -0.001280814 -0.000798690 0.056062229 0.011803873 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -928.091131073564 -928.091146271167 -0.000015197603 -928.091145400872 0.000000870295 -928.091146399686 -0.000000998814 -928.091146425638 -0.000000025952 -928.091146427974 -0.000000002336 -928.091146429155 -0.000000001181 -928.091146429421 -0.000000000266 -928.091146429408 0.000000000012 -928.091146429 9 9.231717338045e+02 -5.407198994272e+03 1.931317764220e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741510521. IVT= 251042 IEndB= 251042 NGot= 2818572288 MDV= 2087688596 LenX= 2087688596 LenY= 2087611979 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.790041 -18.745862 -10.019545 -9.934853 -9.928451 -9.919177 -9.916927 -9.914903 -9.910543 -9.910132 -9.908079 -9.907412 -9.907050 -9.906682 -9.900558 -9.899955 -9.893871 -9.891206 -9.890895 -9.886472 -9.884188 -9.882103 -0.992302 -0.911180 -0.777339 -0.764945 -0.750192 -0.717125 -0.712495 -0.692296 -0.661935 -0.648446 -0.630170 -0.620004 -0.616565 -0.609344 -0.589326 -0.557042 -0.531897 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0.26371 0.51914 0.25656 0.50982 0.23099 0.50740 0.26912 0.51016 0.26373 0.51761 0.24445 0.50689 0.25591 0.51389 0.25643 0.50702 0.26023 0.51511 0.26823 0.51822 0.24704 0.51486 0.26164 0.50683 0.26644 0.50279 0.19257 0.50672 0.26617 0.51074 0.24747 0.47557 0.15228 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 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O O C C C C C C C C 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 H H H H H H H H -0.440730 -0.276591 0.201485 -0.440976 -0.452406 0.263638 -0.505909 0.200830 -0.762808 -0.747839 -0.342317 -0.841214 -0.335929 0.397596 -0.831917 -0.352345 -0.218524 -0.317579 0.453449 -0.846614 -0.435153 0.143061 0.202189 0.199785 0.207574 0.207335 0.218705 0.218623 0.226086 0.205235 0.220629 0.211558 0.228995 0.224096 0.224298 0.259189 0.223477 0.226115 0.237935 0.237203 0.229678 0.232752 0.216654 0.234736 0.223504 0.226735 0.304648 0.227115 0.241793 0.372147 0.00000 -2.36317756e+00 1.14743727e-01 -1.03899197e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.0066 0.2916 -0.2641 6.0195 -154.4650 -127.8858 -137.8988 3.2429 0.9989 1.4117 -14.3818 12.1974 2.1845 3.2429 0.9989 1.4117 -207.4189 7.4026 -9.8887 -3.4752 89.7435 18.3567 11.7471 3.2552 -5.3298 6.8561 -19815.8382 -1652.5862 -572.8062 854.1653 234.5034 -59.0624 -3.6820 -7.3409 7.2193 -3532.2457 -3358.9227 -369.7826 -14.0301 -11.2394 -13.0505 0 -928.0911464 6.205E-9 2.597E-5 -10.692537,9.0684455,1.6240914,2.4109808,0.7426497,1.0495707 C01 [X(C20H28O2)] -2.3631776 0.1147437 -0.1038992 @ 0.000020415 0.000010405 -0.000008045 0.000014754 -0.000119164 -0.000042741 -0.000005370 0.000014279 -0.000010617 0.000005793 -0.000009478 0.000008481 -0.000001336 0.000016353 -0.000014820 0.000028480 0.000023580 0.000039876 0.000009413 0.000006837 0.000000310 0.000008674 0.000006685 0.000024603 -0.000002622 0.000015900 0.000010435 0.000011515 -0.000004775 0.000006675 -0.000009678 -0.000044196 -0.000009332 0.000010404 -0.000010666 0.000021780 -0.000044023 -0.000016289 -0.000018805 -0.000036130 0.000073348 0.000024567 0.000026392 0.000027544 -0.000006325 0.000043511 -0.000036952 -0.000004268 -0.000016534 0.000012936 0.000004203 0.000010794 -0.000010327 -0.000013862 -0.000047342 0.000031981 0.000002178 0.000010650 0.000031558 -0.000008322 0.000116271 -0.000069358 0.000015731 -0.000126466 0.000100699 0.000034876 -0.000001272 0.000013955 -0.000009989 0.000003745 -0.000000914 0.000004744 -0.000009016 -0.000001513 -0.000003914 0.000011164 -0.000003854 0.000012324 -0.000009017 -0.000011265 0.000008887 0.000005052 0.000001895 0.000010329 -0.000001887 -0.000009987 -0.000002138 0.000018478 0.000006761 -0.000012449 0.000012476 0.000010136 -0.000011191 0.000010043 0.000004411 -0.000007168 -0.000009353 -0.000001193 -0.000006600 -0.000005115 -0.000017801 -0.000001393 -0.000015707 0.000005582 -0.000022640 -0.000006559 0.000019456 -0.000005420 -0.000022684 -0.000007140 0.000010436 0.000013514 -0.000004299 -0.000004024 0.000005489 -0.000004643 -0.000002649 0.000001691 -0.000001256 -0.000004039 -0.000031614 -0.000018863 -0.000013603 0.000008598 -0.000013225 -0.000002734 -0.000010127 -0.000005310 -0.000002537 -0.000003728 0.000018386 -0.000000790 -0.000004480 -0.000012075 -0.000001470 0.000006074 -0.000010662 -0.000000506 0.000020705 -0.000002540 0.000002252 0.000027794 0.000011268 -0.000003701 -0.000024835 -0.000003667 0.000009325 -0.000016990 -0.000012542 0.000004080 272.21279999999985 AuxInfo=1/0/N:15,20,12,9,10,17,5,16,18,7,13,11,4,21,14,19,8,6,22,3,1,2/E:(4,5)/CRV:6.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:50OO1CCCC3CC3CCC3CC3C3CC3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s6s7;s3;s3;s6;s8;s11;s13;s14;s14;s16;s17;s18;s19;s19;s1s2s21;s4;s4;s5;s5;s7;s7;s9;s9;s9;s10;s10;s10;s11;s12;s12;s12;s13;s15;s15;s15;s16;s17;s18;s20;s20;s20;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000005538 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C20H28O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 272.21279999999985 0 1 AuxInfo=1/0/N:15,20,12,9,10,17,5,16,18,7,13,11,4,21,14,19,8,6,22,3,1,2/E:(4,5)/CRV:6.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:50OO1CCCC3CC3CCC3CC3C3CC3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s6s7;s3;s3;s6;s8;s11;s13;s14;s14;s16;s17;s18;s19;s19;s1s2s21;s4;s4;s5;s5;s7;s7;s9;s9;s9;s10;s10;s10;s11;s12;s12;s12;s13;s15;s15;s15;s16;s17;s18;s20;s20;s20;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27225.inp" -scrdir="/scratch/" chk=000005538-Freq.chk nprocshared=8 mem=31GB #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 000005538 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 16 16 12 12 12 12 12 12 12 12 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 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 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 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| 0.000128 0.000026 0.017965 0.005069 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.903632e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1624.6183747178 276 640 276 82 82 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 50 50 50 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.21279999999985 AuxInfo=1/0/N:15,20,12,9,10,17,5,16,18,7,13,11,4,21,14,19,8,6,22,3,1,2/E:(4,5)/CRV:6.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:50OO1CCCC3CC3CCC3CC3C3CC3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s6s7;s3;s3;s6;s8;s11;s13;s14;s14;s16;s17;s18;s19;s19;s1s2s21;s4;s4;s5;s5;s7;s7;s9;s9;s9;s10;s10;s10;s11;s12;s12;s12;s13;s15;s15;s15;s16;s17;s18;s20;s20;s20;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.323482 0.000000 13.331196 13.096222 0.000000 14.580758 14.475702 1.557805 0.000000 14.382175 14.523346 2.577132 1.537546 0.000000 12.089194 11.965838 1.558333 2.575446 2.913488 0.000000 13.506109 13.730092 3.034568 2.499941 1.538162 2.551803 0.000000 12.220754 12.322693 2.575468 2.881163 2.562049 1.384753 1.523736 0.000000 13.821772 13.337591 1.559626 2.503965 3.884013 2.567669 4.269305 3.695671 0.000000 13.128732 12.899555 1.558141 2.548973 3.244347 2.540243 3.995434 3.577696 2.531482 0.000000 10.944029 10.657013 2.554355 3.907933 4.363138 1.473333 3.923150 2.514505 3.003405 3.103089 0.000000 11.331989 11.569547 4.003676 4.373127 3.904940 2.572610 2.534700 1.519858 4.942637 4.932451 3.059769 0.000000 9.593865 9.407573 3.813424 5.097219 5.269716 2.558493 4.622545 3.145488 4.372962 4.086514 1.381085 3.114955 0.000000 8.554407 8.140638 5.009909 6.405644 6.695214 3.913280 6.071916 4.578894 5.284251 5.131191 2.526131 4.386410 1.457865 0.000000 9.159904 8.363091 5.255172 6.749177 7.349149 4.473809 6.887033 5.407488 5.089737 5.385282 3.005194 5.431023 2.563665 1.518323 0.000000 7.209750 6.965921 6.202653 7.527844 7.614223 5.002179 6.878330 5.428823 6.624913 6.222085 3.749072 4.949907 2.445763 1.394959 2.561544 0.000000 6.095290 5.602714 7.514748 8.893102 9.037896 6.380655 8.312829 6.852967 7.799878 7.463771 5.054347 6.323922 3.826905 2.543965 3.105460 1.439429 0.000000 4.758015 4.552322 8.669132 9.986309 9.979361 7.467665 9.184179 7.783561 9.074500 8.569829 6.234020 7.099082 4.921328 3.799076 4.491174 2.485429 1.386322 0.000000 3.702195 3.118259 10.012000 11.369294 11.412576 8.853761 10.629174 9.214058 10.322056 9.874160 7.567342 8.518884 6.296452 5.070048 5.491526 3.851701 2.528000 1.456468 0.000000 4.488322 3.041084 10.350522 11.790358 12.021396 9.310631 11.314362 9.840770 10.444614 10.213407 7.918922 9.263218 6.784894 5.401332 5.396514 4.449936 3.010786 2.566620 1.518194 0.000000 2.358426 2.474469 11.080548 12.377643 12.288966 9.867435 11.453359 10.101095 11.502910 10.916562 8.662450 9.302801 7.336114 6.228865 6.801837 4.913798 3.742094 2.433014 1.389383 2.559076 0.000000 1.418402 1.263669 12.490607 13.810886 13.745765 11.299364 12.913805 11.554577 12.860270 12.300728 10.064515 10.745270 8.756534 7.595389 8.036554 6.318970 5.066185 3.835397 2.553118 3.104498 1.462978 0.000000 15.363765 15.210449 2.178889 1.107589 2.193902 3.508240 3.477509 3.947280 2.826174 2.645233 4.717341 5.453935 5.928105 7.170293 7.404016 8.318711 9.650213 10.764774 12.124826 12.495251 13.153150 14.573482 0.000000 15.035344 14.880807 2.187731 1.109868 2.163297 2.963472 2.700522 3.115999 2.582827 3.484529 4.247878 4.459849 5.491030 6.767605 7.020587 7.933317 9.282991 10.407486 11.778245 12.154421 12.812868 14.240463 1.780932 0.000000 14.011460 14.216432 2.812840 2.183382 1.107289 3.138070 2.179908 2.928098 4.288140 2.925867 4.445481 4.216850 5.197553 6.592814 7.332770 7.417929 8.825618 9.705749 11.133543 11.791784 11.963907 13.413856 2.566333 3.088549 0.000000 15.384692 15.583789 3.536642 2.189228 1.106492 3.979962 2.184285 3.504708 4.680365 4.166825 5.443489 4.713049 6.354563 7.787114 8.434438 8.689318 10.118415 11.035674 12.475643 13.109265 13.323916 14.783861 2.508526 2.530728 1.778793 0.000000 13.320775 13.732157 3.973491 3.471290 2.191819 3.340119 1.110136 2.149138 5.307459 4.695879 4.573846 2.647936 5.006005 6.443786 7.441858 7.056418 8.485945 9.215921 10.670630 11.487967 11.378656 12.838304 4.345469 3.761825 2.462229 2.594400 0.000000 14.144923 14.339937 3.605428 2.866136 2.182626 3.185151 1.112723 2.157618 4.548486 4.802906 4.509576 2.857163 5.275215 6.679625 7.403520 7.522008 8.933385 9.824224 11.252815 11.901997 12.090564 13.541531 3.832979 2.618878 3.087984 2.444230 1.766113 0.000000 13.968272 13.472687 2.213842 2.843497 4.145723 2.759324 4.243193 3.652080 1.105684 3.504409 3.193200 4.723370 4.542676 5.441032 5.225425 6.781093 7.946986 9.223823 10.464783 10.575424 11.648990 13.002375 3.363496 2.490416 4.768110 4.867252 5.324590 4.270336 0.000000 13.228932 12.607224 2.233080 3.488954 4.772153 2.942889 5.072747 4.247029 1.104789 2.721688 2.829342 5.344495 4.086767 4.736310 4.306578 6.108861 7.165163 8.484721 9.657478 9.666030 10.889555 12.203315 3.757425 3.672885 5.017705 5.650208 6.048360 5.442824 1.793297 0.000000 14.832284 14.313936 2.191383 2.627891 4.145596 3.516379 4.838081 4.545449 1.106556 2.843470 4.069631 5.887714 5.426702 6.318350 6.047704 7.658518 8.810594 10.091882 11.321657 11.402518 12.512540 13.859204 2.514657 2.679123 4.549613 4.757448 5.885022 5.063600 1.789366 1.776558 0.000000 14.066388 13.758286 2.204007 2.812451 3.715690 3.510262 4.739298 4.526518 2.727505 1.106859 4.078350 5.945838 5.121412 6.074182 6.149810 7.200902 8.382884 9.516912 10.778142 11.034333 11.848648 13.206837 2.457272 3.705196 3.428685 4.445083 5.480659 5.453991 3.790189 2.932794 2.594643 0.000000 12.298839 11.967779 2.210073 3.520704 4.197826 2.755756 4.702012 3.960498 2.827369 1.105447 2.749736 5.114913 3.555766 4.370472 4.523885 5.458190 6.606529 7.739414 8.988433 9.256317 10.068027 11.420406 3.699905 4.348793 3.844373 5.186179 5.353589 5.528807 3.792027 2.574344 3.307793 1.791650 0.000000 13.014215 12.970680 2.214943 2.795857 2.942156 2.832816 3.743393 3.528935 3.509556 1.105071 3.544086 4.829722 4.286422 5.423682 5.936552 6.338354 7.622552 8.604491 9.945975 10.431251 10.885395 12.286729 2.916879 3.861812 2.279064 3.832531 4.217255 4.701663 4.383182 3.784680 3.818331 1.792724 1.781625 0.000000 11.287332 10.775985 2.712721 4.183825 4.963601 2.186313 4.715026 3.406995 2.578321 3.216656 1.098147 4.036275 2.117568 2.735997 2.609877 4.109928 5.236284 6.530439 7.758890 7.900495 8.955542 10.301927 4.849100 4.435138 5.102772 6.011327 5.489783 5.199593 2.792055 2.069382 3.619598 3.993652 2.713945 3.935864 0.000000 10.686003 10.784438 4.282926 4.930597 4.742652 2.762440 3.475566 2.195988 4.951649 5.224962 2.728027 1.101857 2.590343 3.651400 4.631962 4.230635 5.537991 6.372146 7.750962 8.410333 8.601061 10.022029 6.005202 4.947789 5.061367 5.616093 3.729432 3.711092 4.646618 5.170229 5.988739 6.251572 5.209632 5.293384 3.597311 0.000000 10.761708 11.189141 4.611568 4.992774 4.285430 3.195698 2.988295 2.189419 5.723534 5.260710 3.565204 1.109278 3.274623 4.482277 5.739383 4.774212 6.134711 6.738768 8.173927 9.068658 8.833952 10.282007 6.015088 5.255206 4.350250 5.074396 2.712743 3.515766 5.650580 6.060326 6.653643 6.317152 5.386234 4.952792 4.633003 1.786062 0.000000 12.043242 12.346436 4.646991 4.711762 4.136064 3.376771 2.617422 2.158046 5.509246 5.733434 4.022375 1.107691 4.171022 5.382902 6.363583 5.910366 7.236033 7.957048 9.349771 10.111606 10.083239 11.506074 5.805723 4.595000 4.631612 4.735975 2.627825 2.534171 5.128829 6.042719 6.383231 6.677366 6.040465 5.627700 4.912204 1.793979 1.772883 0.000000 9.355022 9.437447 4.194206 5.269585 5.116731 2.809702 4.323945 2.951006 5.047008 4.422414 2.137669 2.642593 1.098063 2.171190 3.534078 2.598646 4.035437 4.885303 6.327909 7.045695 7.205192 8.660201 6.148520 5.723240 4.953982 6.162174 4.469831 5.051146 5.217784 4.927817 6.071530 5.516304 4.039047 4.352523 3.090005 2.332667 2.460216 3.722184 0.000000 9.854962 9.019196 5.137182 6.556824 7.260563 4.363509 6.730733 5.264029 4.753939 5.559020 2.983304 5.269723 2.860965 2.173524 1.106264 3.289988 3.869827 5.228856 6.202366 6.049741 7.509876 8.724086 7.256056 6.655506 7.410290 8.305091 7.380155 7.092321 4.675563 4.028759 5.728323 6.290563 4.836217 6.216948 2.436297 4.391982 5.768364 6.080832 3.879531 0.000000 8.504173 7.504345 6.340034 7.843742 8.435480 5.564764 7.950260 6.457414 6.123166 6.390634 4.092784 6.367538 3.501499 2.191827 1.100402 2.707628 2.692815 4.032692 4.802043 4.484162 6.167338 7.297372 8.477616 8.113158 8.386973 9.524512 8.463162 8.464006 6.248498 5.278520 7.043917 7.116685 5.468051 6.922745 3.695989 5.511316 6.604847 7.283389 4.356351 1.782493 0.000000 9.847535 9.013798 4.832896 6.380690 7.103112 4.355128 6.874579 5.484112 4.592887 4.743134 2.973925 5.796357 2.864815 2.172793 1.106879 3.286173 3.864634 5.222340 6.196378 6.045818 7.503039 8.717602 6.896736 6.743420 7.019500 8.184880 7.494742 7.459129 4.925073 3.687435 5.443285 5.387224 3.792546 5.376001 2.364042 5.146980 6.120152 6.771548 3.877303 1.779094 1.781027 0.000000 7.104125 7.218544 6.302015 7.491955 7.354538 4.995894 6.530107 5.174303 6.954856 6.319511 3.973614 4.539933 2.592865 2.130966 3.532836 1.101441 2.157710 2.679201 4.135458 5.039271 4.947127 6.404780 8.324467 7.939904 7.101775 8.391758 6.542287 7.213933 7.116294 6.584394 7.992028 7.359166 5.674506 6.255098 4.584237 3.966078 4.142643 5.476728 2.260457 4.180686 3.798126 4.177000 0.000000 6.464799 5.566574 7.734996 9.184859 9.500696 6.725868 8.851855 7.356617 7.810658 7.684489 5.305530 6.943819 4.253443 2.818398 2.797629 2.186689 1.097125 2.137819 2.762816 2.642150 4.129812 5.272861 9.892022 9.531701 9.333973 10.595115 9.139846 9.433347 7.946970 7.062243 8.784371 8.522230 6.760617 7.980759 5.259308 6.091394 6.893803 7.853628 4.699288 3.533555 2.039470 3.529772 3.127166 0.000000 4.680493 5.004836 8.691805 9.908760 9.733084 7.416623 8.878811 7.562042 9.270219 8.593746 6.328176 6.777977 4.956937 4.096291 5.080687 2.701364 2.137223 1.100566 2.181427 3.544361 2.599022 4.059621 10.718102 10.361763 9.417903 10.752760 8.783025 9.542760 9.425449 8.787886 10.298335 9.589686 7.849046 8.496850 6.796673 6.160447 6.268305 7.599762 4.675625 5.801116 4.816137 5.793772 2.424346 3.103383 0.000000 5.223209 3.759378 10.082157 11.513762 11.815623 9.021599 11.054398 9.552311 10.063308 10.094885 7.608859 8.942172 6.546144 5.141844 4.990779 4.340894 2.973955 2.857898 2.167853 1.106458 3.282751 3.868072 12.252897 11.783746 11.686499 12.897224 11.293166 11.555669 10.093467 9.291678 11.037353 10.918995 9.167106 10.397261 7.527248 8.011331 8.861241 9.735568 6.899327 5.472977 4.046671 5.751432 5.039492 2.419625 3.879042 0.000000 4.072825 2.197171 11.443664 12.887521 13.113793 10.409311 12.398968 10.928854 11.519498 11.284223 9.016855 10.320832 7.881628 6.500055 6.456404 5.531440 4.092530 3.488658 2.172328 1.098784 2.681107 2.657723 13.585880 13.250996 12.872018 14.200721 12.552981 12.983088 11.646923 10.722195 12.467370 12.089949 10.313813 11.495455 8.983570 9.463823 10.103496 11.149800 8.121522 7.083104 5.506567 7.080555 6.068195 3.730676 4.348279 1.792934 0.000000 5.217326 3.752394 9.937937 11.421837 11.727896 9.025996 11.151579 9.684490 9.994422 9.676768 7.613713 9.272213 6.557698 5.151873 4.998966 4.350602 2.982281 2.862574 2.168197 1.106538 3.279976 3.862353 12.050525 11.840875 11.451223 12.828430 11.377935 11.793143 10.217658 9.154571 10.897746 10.431112 8.669039 9.925157 7.511563 8.458724 9.104720 10.191047 6.908761 5.761953 4.053991 5.476197 5.049249 2.428500 3.882881 1.780952 1.792764 0.000000 2.414649 3.360386 10.978099 12.193687 11.971331 9.710703 11.093953 9.815395 11.537422 10.818169 8.614630 8.949818 7.248092 6.308620 7.103036 4.927818 3.999275 2.613028 2.145902 3.541450 1.096034 2.156054 12.992959 12.653399 11.615535 12.971990 10.919275 11.746667 11.688819 11.009471 12.558170 11.789708 10.037984 10.685524 9.036339 8.336031 8.374688 9.695706 6.954816 7.815871 6.614651 7.808158 4.715605 4.629336 2.295570 4.186062 3.770883 4.184218 0.000000 0.995099 2.359394 14.262480 15.532231 15.358105 13.035126 14.487451 13.190287 14.714672 14.047113 11.863723 12.303040 10.524256 9.442557 9.969777 8.118787 6.947294 5.645007 4.478850 5.037983 3.213826 1.966852 16.307105 15.981998 14.986879 16.366028 14.311826 15.120406 14.858798 14.092340 15.719442 14.968729 13.194988 13.950880 12.168880 11.637453 11.746801 13.009090 10.318109 10.654840 9.256478 10.647709 8.061974 7.225733 5.642927 5.764164 4.431416 5.757384 3.399201 0.000000 C20H28O2 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.21279999999985 AuxInfo=1/0/N:15,20,12,9,10,17,5,16,18,7,13,11,4,21,14,19,8,6,22,3,1,2/E:(4,5)/CRV:6.3,8.3,9.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1/rA:50OO1CCCC3CC3CCC3CC3C3CC3C3C3C3CC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s6s7;s3;s3;s6;s8;s11;s13;s14;s14;s16;s17;s18;s19;s19;s1s2s21;s4;s4;s5;s5;s7;s7;s9;s9;s9;s10;s10;s10;s11;s12;s12;s12;s13;s15;s15;s15;s16;s17;s18;s20;s20;s20;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7615798 0.0662282 0.0630337 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= 17766 NPrTT= 88956 LenC2= 13482 LenP2D= 41529. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 1.12D-03 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 258 258 258 258 258 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -927.568844321977 -927.753720794396 -0.184876472418 -927.906743873738 -0.153023079343 -924.874060864567 3.032683009171 -927.639674860933 -2.765613996366 -928.025315517370 -0.385640656437 -928.060025098776 -0.034709581406 -928.087702387264 -0.027677288488 -928.090317424465 -0.002615037201 -928.090961983803 -0.000644559338 -928.091002621403 -0.000040637600 -928.091015305786 -0.000012684383 -928.091143138648 -0.000127832861 -928.091143217214 -0.000000078566 -928.091143496501 -0.000000279287 -928.091143648314 -0.000000151814 -928.091143703103 -0.000000054789 -928.091143706336 -0.000000003232 -928.091143706454 -0.000000000118 -928.091143706532 -0.000000000078 -928.091143706540 -0.000000000008 -928.091143707 21 9.231717495576e+02 -5.407199089176e+03 1.931317821194e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741510985. IVT= 251506 IEndB= 251506 NGot= 4160749568 MDV= 3429865412 LenX= 3429865412 LenY= 3429788795 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= 38226 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 4160748788 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=741274163. 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 5.57D+03 7.28D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 1.31D+03 6.82D+00. 150 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 4.69D+00 1.98D-01. 150 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 1.74D-03 4.08D-03. 68 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 1.59D-07 4.80D-05. 5 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 1.38D-11 3.47D-07. 2 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 2.30D-15 2.36D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 675 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 364.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 722.155 14.561 225.470 24.881 6.538 145.108 1678.334 109.761 439.045 118.036 27.843 246.612 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3415S 2017-04-14T03:20:16.000+02:00 -18.79004 -18.74586 -10.01954 -9.93485 -9.92845 -9.91918 -9.91693 -9.91490 -9.91054 -9.91013 -9.90808 -9.90741 -9.90705 -9.90668 -9.90056 -9.89996 -9.89387 -9.89121 -9.89089 -9.88647 -9.88419 -9.88210 -0.99230 -0.91118 -0.77734 -0.76494 -0.75019 -0.71712 -0.71249 -0.69230 -0.66194 -0.64845 -0.63017 -0.62000 -0.61657 -0.60934 -0.58933 -0.55704 -0.53190 -0.51512 -0.49834 -0.48583 -0.46957 -0.45023 -0.44361 -0.43045 -0.42083 -0.41183 -0.40239 -0.39931 -0.39301 -0.38259 -0.38134 -0.38052 -0.37897 -0.37743 -0.36400 -0.36343 -0.35729 -0.35574 -0.35157 -0.34719 -0.33440 -0.33405 -0.32712 -0.32246 -0.32013 -0.31648 -0.31114 -0.30782 -0.30418 -0.30167 -0.29925 -0.28145 -0.27505 -0.26773 -0.26029 -0.25617 -0.24262 -0.21431 -0.20974 -0.17328 -0.10970 -0.05839 -0.01377 0.02040 0.04014 0.05087 0.05757 0.06723 0.07468 0.08548 0.08988 0.09491 0.10062 0.10980 0.11207 0.11606 0.12366 0.12633 0.13134 0.13279 0.13859 0.14235 0.14509 0.14773 0.15016 0.15214 0.15624 0.15968 0.16027 0.16762 0.17220 0.17634 0.18096 0.18386 0.18569 0.18902 0.19204 0.19599 0.20090 0.21174 0.21537 0.21737 0.22180 0.22773 0.23024 0.23836 0.24269 0.24875 0.25327 0.25565 0.26102 0.26532 0.27395 0.27696 0.28008 0.28851 0.29601 0.30039 0.30571 0.31527 0.32232 0.32535 0.32879 0.33137 0.33503 0.33908 0.34669 0.34699 0.35141 0.35999 0.36284 0.36375 0.36696 0.37665 0.38638 0.39663 0.39799 0.40211 0.40353 0.40799 0.41374 0.41974 0.42040 0.43014 0.43624 0.44229 0.45435 0.46109 0.46412 0.46800 0.47511 0.48188 0.49083 0.49820 0.51344 0.51952 0.52335 0.52635 0.53469 0.53964 0.55029 0.56690 0.58200 0.59697 0.60307 0.60683 0.61546 0.61703 0.62287 0.64811 0.65514 0.65973 0.69643 0.70676 0.71009 0.73704 0.76646 0.78473 0.78557 0.80235 0.80737 0.86670 0.87524 0.88870 0.89859 0.90986 0.91862 0.92669 0.93118 0.93898 0.95396 0.96671 0.96874 0.97783 0.99947 1.00465 1.03016 1.04546 1.05682 1.06498 1.07341 1.07857 1.08016 1.09639 1.10199 1.10505 1.11352 1.12058 1.13397 1.13832 1.15501 1.16713 1.18955 1.20139 1.20923 1.21283 1.23770 1.26367 1.27753 1.29410 1.29932 1.30824 1.34806 1.36069 1.38455 1.40887 1.41948 1.43929 1.46696 1.47602 1.58104 1.72340 22.32347 22.41839 22.46768 22.49578 22.54324 22.57399 22.58556 22.62137 22.63015 22.63606 22.64155 22.64627 22.65969 22.68525 22.70271 22.71182 22.75790 22.77495 22.78543 22.79602 41.46946 41.55324 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 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O O C C C C C C C C 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 H H H H H H H H -0.440730 -0.276593 0.201495 -0.440975 -0.452408 0.263623 -0.505903 0.200828 -0.762806 -0.747844 -0.342308 -0.841214 -0.335925 0.397602 -0.831925 -0.352352 -0.218523 -0.317577 0.453451 -0.846613 -0.435153 0.143064 0.202189 0.199784 0.207573 0.207335 0.218702 0.218622 0.226087 0.205236 0.220628 0.211560 0.228996 0.224095 0.224298 0.259189 0.223476 0.226114 0.237934 0.237204 0.229679 0.232755 0.216653 0.234736 0.223505 0.226734 0.304648 0.227115 0.241791 0.372147 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O C C C C C C C C C C C C C C C C C C C C -0.068583 -0.276593 0.201495 -0.039003 -0.037499 0.263623 -0.068579 0.200828 -0.110855 -0.083193 -0.118010 -0.132436 -0.097991 0.397602 -0.132287 -0.135698 0.016214 -0.094072 0.453451 -0.088117 -0.193362 0.143064 0.00000 -2.36332161e+00 1.16197892e-01 -9.91834018e-02 7.22155280e+02 1.45607366e+01 2.25469601e+02 2.48805261e+01 6.53799445e+00 1.45107818e+02 -14.6492 -5.0437 -0.0010 -0.0007 0.0014 3.1015 19.0378 24.5648 27.2576 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 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|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 18.9056 24.2412 26.7834 49.2349 52.7468 70.2325 85.0743 103.1140 118.2539 131.5818 147.9195 148.4278 156.3371 170.3252 194.0568 210.5514 227.1312 245.5196 247.1903 262.2392 269.4157 271.7463 287.0335 307.4585 341.0206 344.9444 359.0736 366.5161 371.8494 393.8785 411.0915 418.3080 465.9473 474.3865 497.3256 525.8492 543.0323 561.0663 566.1005 574.6590 597.8088 651.7204 662.2727 694.8805 718.8538 788.5460 829.8311 842.6161 844.4349 855.4249 867.0523 879.2532 898.3192 902.8554 910.5589 925.3170 935.6464 937.1000 964.1829 977.6572 981.9592 987.4110 1002.9078 1010.7195 1024.0229 1032.5079 1038.1268 1045.1415 1047.0200 1060.6176 1081.8757 1123.3255 1139.0543 1171.5128 1191.0058 1195.2737 1198.0185 1210.5772 1215.4706 1226.2336 1261.5806 1269.8141 1276.9175 1296.8548 1302.5737 1320.5688 1334.0273 1339.8545 1341.9566 1355.8631 1370.8165 1380.9550 1386.7067 1388.9374 1394.5307 1401.1387 1405.7931 1445.8418 1455.7639 1462.8268 1465.5318 1465.8782 1469.4166 1471.6170 1471.9719 1473.5740 1474.5081 1484.4937 1489.4532 1495.6855 1560.6659 1562.8851 1606.1523 1609.1474 1621.0028 1630.9831 2935.4414 2956.2276 2964.2460 2969.0928 2973.8047 2979.2101 2980.1914 2980.4489 2994.4653 3023.9766 3025.6888 3045.6159 3051.1766 3055.3108 3062.0602 3066.8905 3072.0123 3076.5457 3076.8280 3087.1490 3089.7143 3105.9111 3107.8742 3118.4595 3122.9683 3125.6207 3142.6841 3524.7706 4.4003 4.2959 4.2681 3.9388 3.5659 4.8127 3.8996 3.2624 2.5858 2.3127 1.8983 1.1006 1.6102 3.4301 2.1346 1.4857 1.8315 1.8886 1.3335 2.4022 2.1334 2.2420 2.1232 2.4139 2.8221 2.6736 2.5383 2.5646 3.1034 2.7168 4.0605 2.8485 3.4079 3.0222 3.0643 3.0870 2.3476 3.5944 2.5371 1.1642 3.4913 3.9105 3.9183 3.8723 2.9242 2.5898 3.3982 1.5637 1.5517 2.7470 2.0658 2.2783 1.7811 1.7887 1.6867 1.5168 6.3409 1.9947 1.1485 1.3220 1.2446 1.5847 1.3435 1.6290 1.8889 1.8301 1.5044 1.6274 1.5308 1.7685 1.6193 1.6027 2.8907 2.1615 2.3381 2.1491 2.2375 2.0503 1.4027 1.7045 1.6833 1.3321 1.5214 2.5442 1.4555 1.6222 1.7016 1.5937 1.6945 2.0953 1.1855 1.5769 1.3186 1.2059 1.2166 1.4175 1.5990 1.1056 1.0688 1.0567 1.1138 1.0889 1.0784 1.0636 1.0530 1.0737 1.1284 1.0607 1.0601 1.0481 4.8064 4.0067 5.4575 5.8409 5.5330 6.0185 1.0630 1.0404 1.0585 1.0358 1.0368 1.0808 1.0397 1.0392 1.0758 1.0950 1.0984 1.1030 1.0968 1.0964 1.0992 1.0987 1.0996 1.0887 1.0995 1.0903 1.0966 1.0897 1.0951 1.0857 1.0963 1.0890 1.0898 1.0640 0.0009 0.0015 0.0018 0.0056 0.0058 0.0140 0.0166 0.0204 0.0213 0.0236 0.0245 0.0143 0.0232 0.0586 0.0474 0.0388 0.0557 0.0671 0.0480 0.0973 0.0912 0.0975 0.1031 0.1344 0.1934 0.1874 0.1928 0.2030 0.2528 0.2483 0.4043 0.2937 0.4359 0.4007 0.4465 0.5029 0.4079 0.6667 0.4790 0.2265 0.7351 0.9786 1.0126 1.1016 0.8903 0.9488 1.3787 0.6541 0.6519 1.1843 0.9150 1.0378 0.8469 0.8590 0.8240 0.7652 3.2706 1.0321 0.6291 0.7445 0.7071 0.9103 0.7962 0.9805 1.1670 1.1495 0.9552 1.0473 0.9887 1.1721 1.1167 1.1916 2.2098 1.7478 1.9540 1.8090 1.8921 1.7703 1.2209 1.5101 1.5785 1.2655 1.4616 2.5211 1.4550 1.6668 1.7842 1.6856 1.7979 2.2695 1.3126 1.7718 1.4939 1.3706 1.3940 1.6396 1.8618 1.3617 1.3345 1.3322 1.4095 1.3786 1.3720 1.3571 1.3442 1.3736 1.4454 1.3772 1.3857 1.3814 6.8975 5.7663 8.2951 8.9109 8.5660 9.4328 5.3968 5.3571 5.4797 5.3799 5.4022 5.6518 5.4405 5.4388 5.6835 5.8994 5.9244 6.0280 6.0159 6.0301 6.0725 6.0885 6.1141 6.0714 6.1325 6.1223 6.1677 6.1938 6.2320 6.2208 6.2999 6.2681 6.3414 7.7882 0.0315 0.2073 0.1166 0.1300 0.3083 1.5302 0.9747 0.3196 0.7012 0.1453 0.2979 1.3259 0.8448 0.2192 0.9515 0.3505 0.2250 0.0906 0.5440 7.2292 0.9853 1.1940 3.2949 0.0477 1.0515 2.6785 1.6493 0.9995 10.0965 10.9188 12.1978 0.8917 11.7457 3.4316 7.3864 5.1017 1.0275 16.9813 5.3039 142.9395 5.0801 4.4536 6.0377 25.1260 14.1273 8.6018 14.7879 4.9861 11.7753 2.6259 7.0956 0.8911 1.5175 13.2178 6.4653 0.7337 149.2612 1.0836 7.4499 34.3350 83.1923 17.9352 2.9785 34.6020 118.4860 133.8598 2.5050 30.8404 1.9497 734.1126 1.9700 3.4994 0.1684 48.1279 15.5041 4.8007 17.9482 3.3929 8.9174 36.3110 9.2032 66.6280 39.1973 27.6915 1.3840 11.5408 10.3592 9.2254 1.4977 22.8115 19.2958 103.8324 26.7841 17.2630 10.0771 42.8872 72.7805 28.7075 5.1462 5.8697 200.2959 32.8860 25.5022 7.3636 25.3656 15.8723 43.2123 12.0385 9.7162 18.6617 176.4341 958.7164 204.5429 117.0309 185.8924 216.6745 42.8224 48.7280 39.6000 23.3236 46.2018 20.1353 27.7821 20.1657 59.8251 35.2192 71.3103 68.5105 15.8773 18.2739 8.3938 124.8910 28.6091 7.3964 39.8441 11.9149 21.5193 4.7126 12.9729 29.0080 11.6930 27.4585 8.7047 84.7616 8 8 6 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 -0.02 -0.05 0.21 -0.01 -0.01 0.08 0.04 0.01 0.09 0.03 -0.01 0.14 0.04 0.01 0.07 0.00 -0.01 -0.01 -0.02 -0.02 -0.01 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