Gaussian 09 GINC-KIMIK2069 CBGUSER 000256087 EM64L-G09RevD.01 12-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 304.2115999999998 0 1 AuxInfo=1/0/N:23,24,21,22,19,20,17,18,13,14,11,12,9,10,6,7,5,8,15,16,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(19,20)(21,22)(23,24)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.1,22.1/rA:44OOO1O1CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7s9;s6;s7;s9;s10;s1s3s8;s2s4s8;s11;s12;s13s17;s14s18;s1;s2;s21;s22;s5;s8;s11;s12;s13;s14;s17;s18;s19;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27806.inp" -scrdir="/scratch/" chk=000256087.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000256087 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 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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 1 1 2 2 3 4 5 5 5 5 6 6 7 7 8 8 8 9 9 10 11 11 12 12 13 13 14 14 17 17 18 18 19 20 21 21 21 22 22 22 23 23 23 24 24 24 15 21 16 22 15 16 6 7 8 25 9 11 10 12 15 16 26 10 13 14 17 27 18 28 19 29 20 30 19 31 20 32 33 34 23 35 36 24 37 38 39 40 41 42 43 44 1.3687 1.469 1.3691 1.4671 1.2073 1.205 1.5242 1.523 1.5424 1.1224 1.4281 1.3837 1.4273 1.3836 1.5203 1.5238 1.133 1.47 1.3869 1.3872 1.4084 1.0871 1.4074 1.092 1.4069 1.087 1.4068 1.0866 1.3942 1.0891 1.3948 1.089 1.089 1.089 1.5123 1.1043 1.1054 1.5133 1.1053 1.1042 1.0963 1.0984 1.1019 1.0954 1.1009 1.0999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 16 6 6 6 7 7 8 5 5 9 5 5 10 5 5 5 15 15 16 6 6 10 7 7 9 6 6 17 7 7 18 9 9 19 10 10 20 1 1 3 2 2 4 11 11 19 12 12 20 13 13 17 14 14 18 1 1 1 23 23 35 2 2 2 24 24 37 21 21 21 39 39 40 22 22 22 42 42 43 1 2 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 21 22 7 8 25 8 25 25 9 11 11 10 12 12 15 16 26 16 26 26 10 13 13 9 14 14 17 27 27 18 28 28 19 29 29 20 30 30 3 8 8 4 8 8 19 31 31 20 32 32 17 33 33 18 34 34 23 35 36 35 36 36 24 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 117.6804 117.8045 102.3587 112.2972 109.5785 114.9498 108.8077 108.6364 110.3203 129.0222 120.6464 110.3994 128.8428 120.7438 114.1986 111.2241 107.9045 109.6441 106.0421 107.4691 108.4638 120.6347 130.9 108.4518 120.5971 130.9497 118.4627 121.5104 120.0268 118.433 120.609 120.9533 118.4451 121.0635 120.4912 118.3926 121.1064 120.5009 122.744 111.3255 125.874 123.4593 107.4211 129.1018 120.9432 119.1768 119.8799 120.9024 119.2057 119.8915 120.8666 119.2789 119.8545 120.9302 119.2536 119.8162 109.6979 108.4162 100.3996 112.859 113.5482 111.0978 109.1842 100.5629 108.599 113.4957 113.0705 111.0904 111.6153 111.8094 111.2825 107.8267 107.4169 106.634 111.6867 111.3912 111.2838 107.6448 107.9697 106.6315 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 15 15 15 22 22 16 16 16 7 7 8 8 25 25 6 6 8 8 25 25 6 6 6 7 7 7 25 25 25 5 5 11 11 5 5 9 9 5 5 12 12 5 5 10 10 5 5 16 16 26 26 5 5 15 15 26 26 6 6 13 13 6 6 10 10 7 7 9 9 6 6 27 27 7 7 28 28 9 9 29 29 10 10 30 30 11 11 31 31 12 12 32 32 1 1 1 35 35 35 36 36 36 2 2 2 37 37 37 38 38 38 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 15 15 21 21 21 16 16 22 22 22 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 10 10 10 10 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 3 8 23 35 36 4 8 24 37 38 9 11 9 11 9 11 10 12 10 12 10 12 15 16 26 15 16 26 15 16 26 10 13 10 13 17 27 17 27 9 14 9 14 18 28 18 28 1 3 1 3 1 3 2 4 2 4 2 4 7 14 7 14 19 29 19 29 20 30 20 30 19 31 19 31 20 32 20 32 17 33 17 33 18 34 18 34 13 33 13 33 14 34 14 34 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 44 -4.8981 177.688 -75.6451 48.0028 164.5437 8.6541 -172.7528 76.8799 -163.4979 -46.8206 0.665 179.4406 124.4845 -56.7398 -114.6898 64.0859 -0.7774 -179.4024 -122.8051 58.5699 115.1365 -63.4885 152.7646 -82.4919 35.1467 -90.7531 33.9904 151.629 31.3978 156.1413 -86.2201 -0.332 179.2567 -179.2264 0.3623 -179.0842 0.9602 -0.4188 179.6256 0.6213 -179.0046 179.3752 -0.2507 178.8647 -1.9183 0.3643 179.5812 18.8113 -158.5042 -106.7679 75.9166 137.4917 -39.8238 89.1459 -92.3665 -143.5874 34.9001 -28.7564 149.7311 -0.1786 179.3951 -179.7104 -0.1367 -0.0614 -179.8932 179.4225 -0.4093 0.0021 179.8606 -179.5281 0.3304 0.1901 -179.7928 -179.8536 0.1635 -0.2414 179.5335 -179.4555 0.3194 -0.1681 179.9302 179.6647 -0.237 0.1213 -179.8896 -179.7381 0.2511 0.1064 -179.9925 -179.9109 -0.0097 -0.0022 -179.9913 -179.7756 0.2353 -170.8386 -49.9587 69.1696 68.1586 -170.9614 -51.8332 -59.4203 61.4597 -179.412 168.2972 -71.2971 47.551 57.0193 177.4249 -63.727 -70.689 49.7166 168.5648 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 249 264 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 44 44 44 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= 17020 NPrTT= 87300 LenC2= 15284 LenP2D= 48549. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 1.92D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 249 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00199 0.00318 0.00463 0.00585 0.00630 0.00775 0.00794 0.00824 0.01276 0.01457 0.01574 0.01704 0.01829 0.02042 0.02044 0.02069 0.02082 0.02084 0.02085 0.02088 0.02136 0.02140 0.02166 0.02168 0.02182 0.02190 0.02232 0.03983 0.04133 0.04319 0.04873 0.04937 0.05121 0.05139 0.05438 0.05563 0.05599 0.05685 0.05776 0.05814 0.05894 0.07059 0.07156 0.11588 0.11646 0.13700 0.13749 0.14556 0.15318 0.15789 0.15975 0.15999 0.16000 0.16000 0.16000 0.16001 0.16001 0.16004 0.16008 0.16010 0.16034 0.16101 0.17869 0.20144 0.21636 0.21984 0.22002 0.22011 0.22325 0.22602 0.22704 0.23126 0.24491 0.24666 0.24914 0.24929 0.25183 0.25268 0.26482 0.26773 0.28977 0.29134 0.30052 0.30387 0.30545 0.31060 0.31192 0.31411 0.33027 0.33101 0.33153 0.33224 0.33249 0.33482 0.33615 0.33732 0.33867 0.34102 0.34194 0.34581 0.34918 0.34925 0.34933 0.34948 0.35085 0.35156 0.35197 0.35315 0.35967 0.36450 0.36980 0.39115 0.41583 0.41721 0.43447 0.43605 0.45330 0.45616 0.46842 0.46879 0.47887 0.48897 0.50501 0.51752 0.87049 1.01544 RFO step: Lambda=-1.50257775D-07. 1 2 3 0.00159089 0.00000159 0.00000000 0.00000124 0.00000018 0.00000018 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 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 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 2.62656 2.83546 2.62065 2.83656 2.36424 2.36460 2.89305 2.89976 2.97876 2.09547 2.69342 2.65465 2.69891 2.65677 2.89268 2.90629 2.08664 2.78723 2.66810 2.66807 2.67920 2.07294 2.67973 2.06687 2.67313 2.07095 2.67323 2.07112 2.67824 2.07054 2.67824 2.07078 2.07085 2.07119 2.89173 2.08635 2.08178 2.89139 2.08136 2.08658 2.08994 2.08511 2.08308 2.09016 2.08401 2.08458 2.03066 2.03417 1.78452 1.98325 1.90418 2.04548 1.89253 1.85039 1.92711 2.25139 2.10410 1.92035 2.25928 2.10334 2.01302 1.95533 1.88829 1.89061 1.84517 1.86252 1.89377 2.10370 2.28571 1.89805 2.10466 2.28048 2.07674 2.11542 2.09103 2.07424 2.09942 2.10951 2.07394 2.11054 2.09871 2.07333 2.11056 2.09930 2.16142 1.96201 2.15975 2.17326 1.91375 2.19617 2.10328 2.09097 2.08893 2.10667 2.08821 2.08831 2.10459 2.09182 2.08678 2.10410 2.09097 2.08812 1.92638 1.89004 1.80548 1.94649 1.96295 1.92633 1.92781 1.80218 1.88931 1.96157 1.94983 1.92651 1.91115 1.93873 1.93525 1.89113 1.89127 1.89514 1.91155 1.93733 1.93598 1.89122 1.89310 1.89354 -0.07800 3.06348 -1.47503 0.66027 2.70454 0.07608 -3.06429 1.49432 -2.68805 -0.64553 0.04085 -3.13791 2.26201 -0.91675 -1.96074 1.14369 -0.03858 3.12604 -2.21918 0.94543 1.97153 -1.14704 2.50079 -1.60890 0.43941 -1.70507 0.46842 2.51672 0.40956 2.58305 -1.65183 -0.02908 3.11153 -3.13713 0.00348 -3.10697 0.03287 -0.00582 3.13402 0.02352 -3.11651 -3.13871 0.00445 3.11923 -0.02694 0.00274 3.13976 0.53288 -2.60883 -1.67398 1.46750 2.61819 -0.52351 1.26814 -1.87221 -2.77506 0.36777 -0.79553 2.34731 0.00337 -3.13999 -3.13709 0.00273 0.00058 -3.13923 3.14093 0.00112 -0.00730 3.13316 3.13623 -0.00648 0.00422 -3.13932 -3.13564 0.00400 -0.00699 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-0.00018 -0.00003 -0.00009 -0.00013 -0.00020 0.00008 0.00006 0.00041 0.00039 0.00001 -0.00003 -0.00002 -0.00006 -0.00011 -0.00006 0.00027 0.00032 0.00005 -0.00004 0.00011 0.00003 0.00000 0.00002 0.00002 0.00004 -0.00004 0.00005 0.00000 0.00008 0.00001 0.00000 -0.00003 -0.00005 0.00281 0.00269 0.00256 0.00278 0.00266 0.00253 0.00290 0.00279 0.00266 -0.00130 -0.00106 -0.00110 -0.00136 -0.00112 -0.00116 -0.00132 -0.00108 -0.00112 2.62658 2.83520 2.62096 2.83630 2.36426 2.36451 2.89308 2.89972 2.97935 2.09541 2.69341 2.65463 2.69886 2.65675 2.89253 2.90600 2.08664 2.78720 2.66808 2.66803 2.67917 2.07291 2.67968 2.06686 2.67307 2.07092 2.67318 2.07108 2.67821 2.07052 2.67819 2.07075 2.07083 2.07117 2.89176 2.08637 2.08183 2.89143 2.08141 2.08657 2.08992 2.08506 2.08304 2.09015 2.08396 2.08455 2.03084 2.03411 1.78445 1.98298 1.90429 2.04560 1.89249 1.85055 1.92716 2.25130 2.10415 1.92042 2.25924 2.10330 2.01291 1.95515 1.88815 1.89094 1.84552 1.86228 1.89375 2.10367 2.28576 1.89804 2.10469 2.28045 2.07669 2.11541 2.09108 2.07426 2.09937 2.10954 2.07393 2.11056 2.09870 2.07332 2.11055 2.09932 2.16106 1.96203 2.16010 2.17312 1.91349 2.19657 2.10329 2.09097 2.08893 2.10668 2.08818 2.08833 2.10462 2.09179 2.08677 2.10409 2.09098 2.08812 1.92637 1.89007 1.80560 1.94650 1.96288 1.92627 1.92768 1.80231 1.88935 1.96153 1.94985 1.92649 1.91115 1.93849 1.93530 1.89115 1.89145 1.89514 1.91153 1.93735 1.93581 1.89141 1.89303 1.89359 -0.07794 3.06351 -1.47576 0.65956 2.70383 0.07644 -3.06435 1.49552 -2.68689 -0.64430 0.04032 -3.13815 2.26141 -0.91706 -1.96123 1.14348 -0.03804 3.12665 -2.21831 0.94638 1.97215 -1.14635 2.49998 -1.60949 0.43832 -1.70612 0.46760 2.51541 0.40867 2.58238 -1.65300 -0.02874 3.11178 -3.13705 0.00347 -3.10726 0.03261 -0.00581 3.13406 0.02315 -3.11662 -3.13915 0.00427 3.11933 -0.02722 0.00293 3.13957 0.53506 -2.60667 -1.67175 1.46970 2.62038 -0.52135 1.26769 -1.87308 -2.77553 0.36688 -0.79555 2.34686 0.00340 -3.14026 -3.13697 0.00255 0.00055 -3.13932 3.14080 0.00092 -0.00723 3.13322 3.13664 -0.00610 0.00423 -3.13935 -3.13567 0.00394 -0.00710 3.13575 3.13948 -0.00085 -0.00213 3.14087 3.13776 -0.00242 0.00307 -3.13943 -3.13739 0.00330 -0.00026 3.13993 -3.13987 0.00032 0.00414 -3.13655 -3.13872 0.00378 -3.07408 -0.98612 1.12278 1.10730 -3.08793 -0.97903 -1.06751 1.02044 3.12934 3.07165 -1.12373 0.98279 1.06914 -3.12624 -1.01972 -1.10752 0.98028 3.08680 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000123 0.000017 0.008913 0.001591 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.495354e-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 1 1 2 2 3 4 5 5 5 5 6 6 7 7 8 8 8 9 9 10 11 11 12 12 13 13 14 14 17 17 18 18 19 20 21 21 21 22 22 22 23 23 23 24 24 24 15 21 16 22 15 16 6 7 8 25 9 11 10 12 15 16 26 10 13 14 17 27 18 28 19 29 20 30 19 31 20 32 33 34 23 35 36 24 37 38 39 40 41 42 43 44 1.3899 1.5005 1.3868 1.501 1.2511 1.2513 1.5309 1.5345 1.5763 1.1089 1.4253 1.4048 1.4282 1.4059 1.5307 1.5379 1.1042 1.4749 1.4119 1.4119 1.4178 1.097 1.4181 1.0937 1.4146 1.0959 1.4146 1.096 1.4173 1.0957 1.4173 1.0958 1.0958 1.096 1.5302 1.1041 1.1016 1.5301 1.1014 1.1042 1.1059 1.1034 1.1023 1.1061 1.1028 1.1031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 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 15 16 6 6 6 7 7 8 5 5 9 5 5 10 5 5 5 15 15 16 6 6 10 7 7 9 6 6 17 7 7 18 9 9 19 10 10 20 1 1 3 2 2 4 11 11 19 12 12 20 13 13 17 14 14 18 1 1 1 23 23 35 2 2 2 24 24 37 21 21 21 39 39 40 22 22 22 42 42 43 1 2 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 21 22 7 8 25 8 25 25 9 11 11 10 12 12 15 16 26 16 26 26 10 13 13 9 14 14 17 27 27 18 28 28 19 29 29 20 30 30 3 8 8 4 8 8 19 31 31 20 32 32 17 33 33 18 34 34 23 35 36 35 36 36 24 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44 116.3482 116.5493 102.2452 113.6319 109.1018 117.1976 108.4337 106.0197 110.4152 128.9953 120.556 110.0277 129.4471 120.5124 115.3378 112.032 108.191 108.3237 105.7203 106.7147 108.5052 120.5333 130.9615 108.7502 120.5881 130.6616 118.9884 121.2046 119.807 118.8454 120.2879 120.8661 118.8281 120.9248 120.247 118.793 120.9259 120.281 123.8404 112.4152 123.7444 124.5187 109.6499 125.8313 120.5093 119.8035 119.6871 120.7033 119.6455 119.6512 120.5841 119.8523 119.5636 120.5558 119.8039 119.6402 110.3736 108.2916 103.4462 111.5259 112.469 110.3705 110.4553 103.257 108.2493 112.3899 111.7173 110.3806 109.501 111.0808 110.8819 108.3536 108.3621 108.5833 109.5235 111.0007 110.9238 108.359 108.4667 108.4919 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 21 21 15 15 15 22 22 16 16 16 7 7 8 8 25 25 6 6 8 8 25 25 6 6 6 7 7 7 25 25 25 5 5 11 11 5 5 9 9 5 5 12 12 5 5 10 10 5 5 16 16 26 26 5 5 15 15 26 26 6 6 13 13 6 6 10 10 7 7 9 9 6 6 27 27 7 7 28 28 9 9 29 29 10 10 30 30 11 11 31 31 12 12 32 32 1 1 1 35 35 35 36 36 36 2 2 2 37 37 37 38 38 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 15 15 21 21 21 16 16 22 22 22 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 10 10 10 10 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 3 8 23 35 36 4 8 24 37 38 9 11 9 11 9 11 10 12 10 12 10 12 15 16 26 15 16 26 15 16 26 10 13 10 13 17 27 17 27 9 14 9 14 18 28 18 28 1 3 1 3 1 3 2 4 2 4 2 4 7 14 7 14 19 29 19 29 20 30 20 30 19 31 19 31 20 32 20 32 17 33 17 33 18 34 18 34 13 33 13 33 14 34 14 34 39 40 41 39 40 41 39 40 41 42 43 44 42 43 44 42 43 -4.4693 175.5242 -84.5129 37.8307 154.9585 4.3591 -175.571 85.6184 -154.0138 -36.986 2.3403 -179.7889 129.6035 -52.5257 -112.3419 65.5289 -2.2102 179.1088 -127.1497 54.1693 112.9605 -65.7206 143.285 -92.183 25.1761 -97.6936 26.8385 144.1976 23.4659 147.998 -94.6429 -1.6659 178.2775 -179.7443 0.1991 -178.0162 1.8834 -0.3336 179.566 1.3476 -178.563 -179.8346 0.2547 178.7187 -1.5435 0.1571 179.8949 30.5318 -149.4747 -95.9121 84.0814 150.0113 -29.9952 72.6592 -107.2698 -158.9994 21.0716 -45.5803 134.4907 0.1933 -179.9081 -179.7421 0.1565 0.0332 -179.8648 179.9622 0.0642 -0.4185 179.5171 179.693 -0.3714 0.2419 -179.8699 -179.6591 0.2292 -0.4005 179.669 179.8632 -0.0672 -0.1248 179.961 179.7739 -0.1403 0.1758 -179.8768 -179.7602 0.1871 -0.0126 179.9019 -179.901 0.0135 0.2361 -179.7113 -179.8334 0.2192 -176.2925 -56.6546 64.1835 63.2845 -177.0776 -56.2395 -61.3303 58.3075 179.1456 176.0669 -64.3242 56.3725 61.3353 -179.0558 -58.3591 -63.3808 56.2282 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 304.2115999999998 AuxInfo=1/0/N:23,24,21,22,19,20,17,18,13,14,11,12,9,10,6,7,5,8,15,16,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(19,20)(21,22)(23,24)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.1,22.1/rA:44OOO1O1CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7s9;s6;s7;s9;s10;s1s3s8;s2s4s8;s11;s12;s13s17;s14s18;s1;s2;s21;s22;s5;s8;s11;s12;s13;s14;s17;s18;s19;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.553763 0.000000 2.262376 4.062434 0.000000 3.526675 2.268392 3.475816 0.000000 2.689490 3.150912 3.698323 3.336257 0.000000 4.172680 3.241095 4.847526 4.250715 1.524165 0.000000 3.183178 3.602600 4.611846 3.202380 1.522991 2.374077 0.000000 2.387104 2.333581 2.433142 2.467789 1.542444 2.546794 2.584660 0.000000 5.054535 3.729026 5.977079 4.606898 2.423706 1.428109 2.350820 3.575209 0.000000 4.586792 3.931142 5.860875 4.049704 2.423235 2.351648 1.427300 3.592724 1.470032 0.000000 4.983539 3.726022 5.236237 5.189626 2.625497 1.383658 3.738001 3.223857 2.443052 3.665431 0.000000 3.040172 4.378743 4.756114 3.195677 2.622440 3.737497 1.383625 3.285667 3.665290 2.443498 5.078314 0.000000 6.407302 4.540570 7.193150 5.761385 3.738416 2.445744 3.711992 4.787304 1.386936 2.598925 2.840154 4.975895 0.000000 5.564605 4.908563 6.976225 4.735046 3.737640 3.713246 2.444791 4.816943 2.599660 1.387180 4.976337 2.840688 3.287270 0.000000 1.368690 3.569909 1.207278 2.922274 2.571589 3.862440 3.430082 1.520348 4.913919 4.711363 4.467218 3.631662 6.190575 5.827889 0.000000 3.338188 1.369114 3.137086 1.204977 2.530373 3.259502 2.856634 1.523785 3.837868 3.635373 4.055090 3.341558 4.959253 4.606649 2.488174 0.000000 6.357611 4.530668 6.598126 6.237107 3.867102 2.399078 4.708319 4.530560 2.782874 4.231841 1.408396 6.090545 2.436326 5.354056 5.847788 5.127090 0.000000 4.379305 5.268069 6.083022 4.019643 3.863718 4.708027 2.397847 4.590970 4.232113 2.783413 6.090341 1.407430 5.354191 2.437526 4.998081 4.372358 6.913964 0.000000 6.955750 4.881413 7.448080 6.478483 4.293446 2.784781 4.698446 5.164700 2.400366 3.825105 2.438566 6.049058 1.406886 4.670832 6.573648 5.503171 1.394182 6.608251 0.000000 5.462782 5.492299 7.056136 4.706410 4.290477 4.698230 2.782625 5.212100 3.824933 2.399826 6.048482 2.437760 4.670444 1.406777 5.931168 4.904302 6.607509 1.394789 6.034093 0.000000 1.468970 5.851553 2.720880 4.564369 4.141716 5.611486 4.519794 3.763025 6.488919 5.937337 6.353614 4.083841 7.844170 6.796799 2.428818 4.592500 7.741802 5.259629 8.386087 6.492755 0.000000 5.765841 1.467101 5.264159 2.738925 4.409150 4.379553 4.490876 3.720160 4.482567 4.552805 4.890115 5.102049 5.067669 5.207914 4.847482 2.429142 5.422480 5.685250 5.501313 5.731944 7.001044 0.000000 2.437693 6.081253 3.142478 4.353258 4.985736 6.494177 5.080209 4.386057 7.230173 6.491624 7.348308 4.354117 8.609604 7.173602 3.078331 4.753005 8.718671 5.319855 9.267988 6.652728 1.512261 6.999147 0.000000 6.181596 2.429307 6.198165 3.205169 4.519495 4.357223 4.156661 4.310758 3.972935 3.840420 5.100612 4.730462 4.428299 4.161238 5.540270 3.082083 5.449937 4.978225 5.152789 4.721827 7.476552 1.513288 7.482650 0.000000 2.370361 4.174616 3.726280 4.174428 1.122369 2.174690 2.163650 2.178369 3.136353 3.130730 2.993521 2.974040 4.376541 4.366816 2.628403 3.453661 4.273710 4.253482 4.824179 4.807226 3.670579 5.490427 4.782690 5.638311 0.000000 3.208184 2.359930 2.638689 3.266914 2.176535 2.600163 3.479369 1.132985 3.839932 4.249806 2.754439 4.359572 4.843636 5.556983 2.132401 2.154551 4.035976 5.642683 4.907240 6.137269 4.472916 3.821183 5.197857 4.630974 2.683680 0.000000 4.802468 3.958270 4.746854 5.382843 2.922893 2.160716 4.293756 3.158794 3.439089 4.511303 1.087120 5.533618 3.927168 5.872296 4.164251 4.209869 2.167428 6.691246 3.419307 6.831122 6.061446 5.254294 7.128274 5.730638 3.069371 2.420375 0.000000 2.277624 4.638718 4.107617 3.124317 2.905526 4.281188 2.155353 3.208783 4.504650 3.437874 5.520174 1.092005 5.866342 3.932667 3.078669 3.398389 6.680059 2.180443 6.823466 3.429618 3.103617 5.461394 3.278640 5.342979 3.036937 4.325126 5.781372 0.000000 7.182914 5.245957 8.086436 6.320243 4.581667 3.438564 4.245183 5.659678 2.158936 2.915880 3.927141 5.357362 1.087011 3.126722 7.048783 5.661282 3.420543 5.457675 2.170916 4.526746 8.600966 5.540368 9.284380 4.636073 5.230121 5.817629 5.014118 6.345676 0.000000 6.600598 5.506101 7.934758 5.603619 4.581548 4.247321 3.437528 5.680843 2.917547 2.159232 5.358508 3.927228 3.128052 1.086566 6.799090 5.421285 5.458215 3.421220 4.528007 2.170550 7.859554 5.646463 8.256570 4.438916 5.223198 6.305880 6.349291 5.019211 2.615986 0.000000 7.109966 5.232222 7.136000 7.078034 4.772008 3.383901 5.738597 5.276348 3.871923 5.319190 2.159910 7.114474 3.420324 6.437815 6.514690 5.923168 1.089081 7.984098 2.154693 7.696562 8.441068 6.106584 9.468501 6.274450 5.083107 4.601888 2.483351 7.643828 4.316144 6.504211 0.000000 4.770437 6.066265 6.508509 4.505964 4.768456 5.738124 3.382929 5.343170 5.319336 3.872321 7.114194 2.159248 6.437836 3.421187 5.511147 5.067129 7.984043 1.088951 7.697199 2.155255 5.387531 6.408157 5.215959 5.734929 5.061932 6.443226 7.655960 2.500486 6.503534 4.316445 9.048273 0.000000 8.044367 5.766048 8.494189 7.453726 5.381342 3.873756 5.724285 6.226759 3.386276 4.740033 3.422166 7.051375 2.159614 5.410030 7.646808 6.495682 2.154378 7.509827 1.089028 6.808083 9.472521 6.230846 10.354829 5.811095 5.894314 5.918813 4.313001 7.865944 2.491082 5.078298 2.478862 8.595109 0.000000 6.458402 6.412197 8.068516 5.565848 5.378355 5.724276 3.871536 6.275725 4.740096 3.385719 7.050927 3.421066 5.410011 2.159192 6.964786 5.870976 7.509192 2.154465 6.808273 1.088967 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5.022949 6.457923 5.844431 4.903837 2.577747 6.860998 5.581414 7.033090 5.966945 6.732220 1.104171 6.472742 2.193298 5.922189 4.305795 6.284921 5.112368 6.925943 6.479594 7.584119 6.053958 7.857858 6.674222 7.159637 7.539107 1.810900 0.000000 3.443413 7.187817 4.145740 5.156138 6.228894 7.722597 6.462547 5.541843 8.558946 7.887015 8.466968 5.772368 9.954523 8.618435 4.181929 5.804100 9.875204 6.733053 10.539729 8.101384 2.166715 7.938788 1.105948 8.359724 5.878679 6.279461 8.107694 4.688367 10.677704 9.711402 10.555357 6.572249 11.634979 8.889378 2.547510 2.547418 8.871626 7.483194 0.000000 2.728808 5.997916 4.037995 3.890642 5.152688 6.678499 5.060037 4.628933 7.303699 6.449375 7.636786 4.182531 8.714580 7.038183 3.613592 4.640601 8.994589 5.034736 9.466703 6.421291 2.184887 6.629940 1.103392 6.831869 4.995810 5.563010 7.491039 3.093096 9.333448 8.133372 9.800297 4.838538 10.556703 7.172871 3.109024 2.551235 7.644137 6.243285 1.791393 0.000000 2.785331 5.642654 2.883175 3.595455 5.270412 6.704295 5.606914 4.265724 7.579079 7.005758 7.411571 5.090011 8.947605 7.828330 3.013783 4.293084 8.804510 6.166448 9.484805 7.454101 2.181571 6.336816 1.102321 6.930044 5.192741 4.944816 7.059218 4.086675 9.700895 8.899429 9.474659 6.174640 10.570691 8.312158 2.522036 3.112701 7.222203 5.819660 1.790620 1.791036 0.000000 7.086709 3.444874 7.338355 4.180959 5.748315 5.892138 5.074396 5.536134 5.464002 4.926893 6.789758 5.163187 6.030881 4.875372 6.640215 4.194115 7.246664 5.092814 6.904728 4.953378 8.291448 2.166933 8.086028 1.106065 6.803533 5.917912 7.371222 5.664897 6.086415 5.201461 8.101135 5.551583 7.556385 5.327635 8.926239 8.870385 2.546407 2.551244 9.120515 7.575570 7.673192 0.000000 5.495116 2.790164 6.127041 2.928759 4.372949 4.853258 3.525785 4.282265 4.525688 3.684866 5.972988 3.412946 5.436555 3.740742 5.268207 3.036121 6.683336 3.446704 6.451011 3.614536 6.691884 2.183279 6.541491 1.102812 5.340169 4.925739 6.521378 3.883198 5.622145 4.389189 7.641465 3.934866 7.281397 4.195181 7.418074 7.185059 3.113188 2.526851 7.586867 5.971089 6.278317 1.791079 0.000000 6.348313 2.725834 6.789988 4.067534 4.444386 4.324702 3.779770 4.604465 3.728851 3.338327 5.255172 4.243331 4.244287 3.430546 5.929795 3.623242 5.623199 4.294427 5.181456 3.920998 7.720086 2.182535 7.841742 1.103110 5.515743 4.947465 5.979644 4.971236 4.325958 3.709757 6.542156 5.052654 5.863861 4.487792 8.330550 8.192128 2.547552 3.108971 8.930636 7.392778 7.571760 1.792535 1.790178 0.000000 0.3160598 0.1948500 0.1746373 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= 273 273 273 273 273 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 17020 NPrTT= 87300 LenC2= 15175 LenP2D= 47924. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 2.12D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 272 272 273 273 273 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1073.19652383270 -1073.16062064915 0.035903183552 -1073.46733352216 -0.306712873006 -1073.47119657457 -0.003863052413 -1073.62053527601 -0.149338701446 -1073.64881642701 -0.028281150996 -1073.64958492539 -0.000768498376 -1073.64984320312 -0.000258277732 -1073.64986784341 -0.000024640289 -1073.64978062051 0.000087222898 -1073.64978435472 -0.000003734208 -1073.64978089894 0.000003455778 -1073.64978639202 -0.000005493077 -1073.64978657054 -0.000000178520 -1073.64978657746 -0.000000006918 -1073.64978657773 -0.000000000274 -1073.64978657772 0.000000000005 -1073.64978657776 -0.000000000040 -1073.64978658 18 1.069597293431e+03 -6.755989753262e+03 2.487187794114e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 257198 IEndB= 257198 NGot= 402653184 MDV= 402491307 LenX= 402491307 LenY= 402412466 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -3.34299774e-01 -4.53361974e-01 2.11560080e-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 8 8 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 -0.007157743 -0.015163874 0.003783026 -0.011137750 0.008113031 0.013454736 0.030340566 0.061003708 -0.011062439 0.042864634 -0.029113943 -0.047335148 -0.003095448 -0.008304541 0.011429613 0.004581657 -0.012263114 -0.007267045 -0.008662124 0.003312692 0.008097061 0.000525061 0.019354439 0.011318646 0.016980889 0.001127411 -0.001228505 0.003908133 0.014614613 0.008645336 -0.001064333 0.005628783 0.003745328 0.012559550 -0.002790642 -0.003726947 -0.010938996 -0.002135235 0.000304412 -0.004135843 -0.009051425 -0.005193266 -0.030991142 -0.039285209 0.008553878 -0.027092818 0.028755497 0.041976530 0.000733785 0.012068348 0.007613965 0.012211831 -0.000922840 -0.002574043 -0.011597132 -0.006988933 -0.002663812 -0.009817781 -0.009018266 -0.003972741 0.001723042 -0.006119540 0.009441394 -0.004658228 0.010206850 -0.001975528 0.005089655 0.004236222 -0.011076953 -0.001738285 -0.011184024 -0.002233310 -0.003849796 0.003395831 -0.007797480 0.008250695 -0.012296742 -0.008691862 0.003294954 0.004916269 0.002515573 -0.000878734 -0.000923671 -0.000008680 -0.003791958 -0.004277037 -0.001993026 -0.005672643 -0.002746120 -0.000685715 -0.002723931 0.002992263 0.002472352 0.003148999 -0.002856227 -0.002307181 -0.004643995 0.000487060 0.001131357 -0.000381365 -0.004247797 -0.002553833 0.002678703 -0.000589153 -0.000078293 0.007142467 0.003130243 -0.000339881 -0.000417974 -0.002503193 -0.007016032 -0.001601367 -0.000153037 -0.002276060 0.005514208 -0.001187960 0.002497337 -0.001575526 -0.004664365 0.000189407 -0.000212742 0.001545051 0.001315431 -0.003302721 0.001570612 -0.005617357 0.002332426 -0.000109601 -0.001024371 -0.002740878 0.002437570 0.002214126 0.061003708 0.012487211 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1073.66805934922 -1073.66805554248 0.000003806736 -1073.66805667505 -0.000001132567 -1073.66794564354 0.000111031504 -1073.66795006671 -0.000004423169 -1073.66794651448 0.000003552234 -1073.66795052156 -0.000004007076 -1073.66795066294 -0.000000141383 -1073.66795066401 -0.000000001067 -1073.66795066407 -0.000000000066 -1073.66795066409 -0.000000000013 -1073.66795066416 -0.000000000078 -1073.66795066 12 1.068396043899e+03 -6.678590386197e+03 2.449251778958e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 257198 IEndB= 257198 NGot= 402653184 MDV= 402491307 LenX= 402491307 LenY= 402412466 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. Fock matrices will be formed incrementally for 20 cycles. 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 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 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 -18.811652 -18.807240 -18.764779 -18.763911 -10.035590 -10.035269 -9.959890 -9.955309 -9.943832 -9.931474 -9.913655 -9.912907 -9.912550 -9.911794 -9.908386 -9.908240 -9.907967 -9.907844 -9.907195 -9.906626 -9.904946 -9.901631 -9.892855 -9.888815 -1.014913 -1.008383 -0.935517 -0.933619 -0.813210 -0.767600 -0.752145 -0.717960 -0.702777 -0.695884 -0.678836 -0.673707 -0.647452 -0.616951 -0.602810 -0.580390 -0.571872 -0.528962 -0.527982 -0.519349 -0.515416 -0.491328 -0.470915 -0.464738 -0.453773 -0.437772 -0.431464 -0.425214 -0.422240 -0.407856 -0.404873 -0.401262 -0.392786 -0.390414 -0.384752 -0.381659 -0.375762 -0.374082 -0.362964 -0.359341 -0.350660 -0.349484 -0.341154 -0.337468 -0.328237 -0.324944 -0.315847 -0.314794 -0.312791 -0.310406 -0.298056 -0.294509 -0.292591 -0.289280 -0.262799 -0.258008 -0.252838 -0.234392 -0.230543 -0.225899 -0.220205 -0.196528 -0.063834 -0.059016 -0.049810 -0.044183 -0.027639 -0.000767 0.042226 0.057826 0.071766 0.085216 0.085973 0.094777 0.097033 0.102266 0.103078 0.104472 0.120394 0.125371 0.129028 0.132390 0.135238 0.137721 0.145926 0.147321 0.156486 0.158148 0.161440 0.163992 0.168999 0.173235 0.175567 0.181237 0.191105 0.194627 0.198299 0.202059 0.204019 0.210844 0.212356 0.220286 0.225671 0.237403 0.238793 0.246907 0.255264 0.257648 0.258084 0.260924 0.266187 0.272652 0.277210 0.277945 0.286745 0.289131 0.292857 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 1.13241 0.85928 0.95062 0.89988 1.02710 1.14671 1.24114 0.22333 0.31908 0.46420 1.13242 0.85924 0.95234 0.90399 1.08725 1.24081 1.08396 0.25587 0.45764 0.27872 1.13254 0.85913 0.97721 0.85438 1.25907 1.09572 1.02050 0.38864 0.26316 0.37698 1.13253 0.85912 0.97564 0.86190 1.15801 1.02293 1.19546 0.33231 0.37262 0.31989 1.17428 0.81388 0.71739 0.67949 0.89694 0.84592 0.89659 0.07080 0.06066 0.23959 1.17437 0.81369 0.75299 0.43344 0.88137 0.87999 0.82713 -0.14728 -0.02030 0.07547 1.17437 0.81368 0.75078 0.45350 0.91792 0.85524 0.81589 -0.15755 0.03374 0.09638 1.17427 0.81384 0.72221 0.69145 0.87194 0.91794 0.86188 0.04045 0.13617 0.05869 1.17435 0.81370 0.75336 0.47186 0.92394 0.86593 0.82166 -0.11426 0.03075 0.12612 1.17435 0.81368 0.75271 0.46878 0.90403 0.88071 0.82510 -0.08836 -0.01279 0.12445 1.17435 0.81400 0.74871 0.56391 0.91695 0.88407 0.82492 0.12314 0.19494 0.18671 1.17436 0.81394 0.75106 0.57634 0.94658 0.86480 0.81012 0.22461 0.08562 0.16445 1.17436 0.81402 0.74936 0.55188 0.91679 0.88104 0.82151 0.09442 0.20014 0.19699 1.17435 0.81401 0.74816 0.55780 0.93038 0.87057 0.81972 0.20097 0.11568 0.18013 1.17464 0.81384 0.80306 0.27902 0.89410 0.81153 0.72650 0.03573 0.06452 0.17791 1.17464 0.81377 0.80530 0.25289 0.79665 0.72722 0.90745 0.05143 0.16144 0.06391 1.17442 0.81414 0.75485 0.52789 0.90485 0.87459 0.82176 0.01171 0.14916 0.21299 1.17441 0.81413 0.75389 0.53498 0.91499 0.86720 0.82051 0.05510 0.10780 0.20783 1.17442 0.81413 0.75500 0.52974 0.92963 0.85985 0.81202 0.15176 0.05534 0.15540 1.17442 0.81413 0.75478 0.53142 0.90500 0.87839 0.81764 -0.01869 0.18307 0.19611 1.17445 0.81418 0.75194 0.60465 0.65166 0.98830 0.93064 0.04278 0.18110 0.11736 1.17445 0.81417 0.75150 0.61115 0.95842 0.93414 0.67863 0.15845 0.11148 0.07094 1.17422 0.81440 0.72787 0.67665 0.90656 0.94274 0.87088 0.17979 0.23900 0.12528 1.17422 0.81439 0.72715 0.68315 0.93625 0.86551 0.91928 0.23186 0.11518 0.19258 0.50376 0.22459 0.50562 0.20660 0.51634 0.24201 0.51269 0.21021 0.51633 0.24168 0.51635 0.24197 0.51594 0.25755 0.51590 0.25735 0.51598 0.25734 0.51609 0.25835 0.51034 0.25218 0.51587 0.26235 0.51582 0.25910 0.51033 0.25432 0.50686 0.27862 0.50845 0.26435 0.50731 0.23298 0.50703 0.28109 0.50772 0.23549 0.50821 0.25648 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 O O 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 -0.263739 -0.252228 -0.227329 -0.230407 -0.395530 0.329120 0.246064 -0.288825 0.132607 0.157352 -0.431694 -0.411893 -0.400504 -0.411775 0.219144 0.245287 -0.246363 -0.250819 -0.237299 -0.236266 -0.257076 -0.263335 -0.657387 -0.659568 0.271650 0.287781 0.241645 0.277101 0.241988 0.241679 0.226519 0.226753 0.226683 0.225567 0.237479 0.221782 0.225080 0.235358 0.214518 0.227200 0.259705 0.211875 0.256789 0.235310 0.00000 -4.13087288e-01 -6.66717099e-01 -3.47380671e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0500 -1.6946 -0.0883 1.9955 -121.8610 -143.7613 -133.6098 -7.4632 5.8331 4.2672 11.2164 -10.6839 -0.5324 -7.4632 5.8331 4.2672 53.5213 -135.7515 -118.2623 -34.9650 -60.4741 -3.7301 -7.3982 -8.7944 -57.7509 -5.0150 -4375.4318 -2508.9070 -2356.9274 -314.7762 222.8494 -428.1537 -155.9375 303.1526 -175.7614 -1294.6247 -1170.3692 -741.4759 -39.7642 45.9180 -193.8603 0 -1073.6679507 3.657E-9 3.197E-5 8.3390984,-7.9432413,-0.3958571,-5.5487053,4.3367692,3.1725679 C01 [X(C20H20O4)] -0.4130873 -0.6667171 -0.0347381 @ 0.000092839 0.000045963 -0.000004823 -0.000089387 -0.000000637 -0.000056083 0.000040250 -0.000035553 0.000006500 -0.000067042 0.000023903 0.000026099 -0.000043221 -0.000098398 0.000033470 0.000000621 -0.000001924 -0.000000189 -0.000036718 0.000017528 0.000024054 0.000085774 0.000126064 -0.000096075 -0.000000757 -0.000009557 -0.000004735 0.000009127 0.000002330 -0.000020724 -0.000006406 0.000014372 0.000005546 -0.000001089 -0.000033108 0.000013129 -0.000012306 0.000013398 0.000011556 0.000007800 -0.000016422 -0.000005881 -0.000102270 -0.000007778 -0.000008383 0.000148781 -0.000050944 0.000051378 0.000011030 0.000005155 -0.000015120 0.000000127 0.000017749 0.000007784 0.000012779 -0.000014761 -0.000012934 -0.000009781 0.000009285 0.000019068 -0.000051707 -0.000020711 0.000012078 0.000026092 0.000012313 0.000041252 0.000014484 0.000024701 -0.000024016 0.000018873 -0.000039199 -0.000003027 -0.000008874 -0.000000457 -0.000010324 -0.000028746 0.000000302 -0.000010822 -0.000003566 -0.000005752 -0.000009248 -0.000009135 0.000001840 -0.000003213 0.000003747 0.000010019 -0.000001570 0.000007429 0.000006781 0.000000264 -0.000003846 -0.000001921 -0.000009890 -0.000005739 -0.000001218 0.000009513 0.000002773 0.000006715 -0.000006238 0.000005094 0.000002480 0.000006384 -0.000013107 0.000012568 -0.000007921 0.000017632 0.000001292 0.000013913 -0.000005265 0.000002729 -0.000011696 0.000008546 -0.000014244 0.000003046 -0.000007543 -0.000024391 0.000004900 -0.000009444 0.000007306 0.000015597 0.000006922 -0.000004723 0.000016241 -0.000011253 -0.000000749 0.000003595 -0.000001134 0.000010698 0.000000385 0.000007615 0.000006959 -0.000002837 304.2115999999998 AuxInfo=1/0/N:23,24,21,22,19,20,17,18,13,14,11,12,9,10,6,7,5,8,15,16,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(19,20)(21,22)(23,24)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.1,22.1/rA:44OOO1O1CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7s9;s6;s7;s9;s10;s1s3s8;s2s4s8;s11;s12;s13s17;s14s18;s1;s2;s21;s22;s5;s8;s11;s12;s13;s14;s17;s18;s19;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000256087 EM64L-G09RevD.01 12-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C20H20O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 304.2115999999998 0 1 AuxInfo=1/0/N:23,24,21,22,19,20,17,18,13,14,11,12,9,10,6,7,5,8,15,16,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(19,20)(21,22)(23,24)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.1,22.1/rA:44OOO1O1CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7s9;s6;s7;s9;s10;s1s3s8;s2s4s8;s11;s12;s13s17;s14s18;s1;s2;s21;s22;s5;s8;s11;s12;s13;s14;s17;s18;s19;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28640.inp" -scrdir="/scratch/" chk=000256087-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000256087 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 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 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| 0.000276 0.000066 0.100520 0.026018 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.384031e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2087.2745640680 280 656 280 86 86 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 44 44 44 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 0 304.2115999999998 AuxInfo=1/0/N:23,24,21,22,19,20,17,18,13,14,11,12,9,10,6,7,5,8,15,16,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(19,20)(21,22)(23,24)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.1,22.1/rA:44OOO1O1CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7s9;s6;s7;s9;s10;s1s3s8;s2s4s8;s11;s12;s13s17;s14s18;s1;s2;s21;s22;s5;s8;s11;s12;s13;s14;s17;s18;s19;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.537226 0.000000 2.331070 4.292030 0.000000 3.322175 2.335721 3.409682 0.000000 2.830033 3.072497 3.751929 3.497714 0.000000 4.300000 3.304280 4.826331 4.563854 1.530937 0.000000 3.390679 3.348128 4.810321 3.513005 1.534486 2.386405 0.000000 2.428498 2.392247 2.456841 2.486790 1.576290 2.600609 2.655262 0.000000 5.216685 3.720087 6.040555 5.089499 2.428481 1.425297 2.359969 3.661225 0.000000 4.784014 3.740734 6.031698 4.542459 2.428068 2.354012 1.428202 3.683511 1.474939 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3.453506 5.580199 1.093740 5.917164 3.954211 3.313239 3.260847 6.750130 2.190560 6.889557 3.458286 3.505041 5.000339 3.719087 4.762084 3.089800 4.349067 5.843994 0.000000 7.379526 5.304323 8.186708 6.949846 4.614859 3.461922 4.279906 5.786337 2.187421 2.947118 3.952659 5.404756 1.095902 3.154978 7.171820 5.988798 3.452358 5.508683 2.182602 4.561627 8.842090 5.872125 9.632361 5.358180 5.224142 5.860645 5.049503 6.394235 0.000000 6.837032 5.329479 8.176203 6.236484 4.614301 4.271353 3.465185 5.811865 2.941635 2.187489 5.396389 3.956441 3.152453 1.095988 6.999894 5.679370 5.505709 3.452466 4.559262 2.183085 8.189713 5.605209 8.704018 4.564732 5.221430 6.341120 6.395079 5.050180 2.633602 0.000000 7.208662 5.583589 6.959696 7.422786 4.817510 3.425889 5.793236 5.340841 3.912156 5.365037 2.180550 7.192553 3.447871 6.498550 6.473423 6.174514 1.095684 8.068309 2.178834 7.771092 8.510024 6.712138 9.600847 7.209258 5.115560 4.650464 2.507635 7.723727 4.351318 6.556668 0.000000 5.032708 5.662937 6.923556 4.737546 4.824522 5.790727 3.424904 5.441674 5.364837 3.910960 7.188684 2.179196 6.499753 3.447543 5.791806 5.059377 8.068602 1.095807 7.771746 2.178548 5.832849 5.858995 5.764417 4.954940 5.118732 6.482779 7.734853 2.521236 6.559441 4.351453 9.140936 0.000000 8.204672 6.025440 8.462606 8.001472 5.428787 3.913875 5.777179 6.340279 3.429068 4.786050 3.449533 7.122626 2.178315 5.460592 7.698836 6.830359 2.177633 7.584845 1.095845 6.868005 9.636891 6.809590 10.611075 6.804873 5.911061 5.975638 4.349514 7.938927 2.512073 5.117592 2.500594 8.676276 0.000000 6.730998 6.087807 8.438271 6.088638 5.433028 5.771460 3.915961 6.410798 4.783088 3.428617 7.116394 3.452162 5.459591 2.177990 7.236398 6.026624 7.583446 2.178610 6.866842 1.096025 7.819352 6.127158 7.994050 4.866551 5.911768 7.249857 7.945315 4.358546 5.118217 2.512019 8.674840 2.501424 7.549585 0.000000 2.123714 6.221839 2.444150 4.851518 4.727650 6.044845 5.492376 4.069837 7.140179 6.858754 6.500387 5.352426 8.443078 7.904302 2.580367 4.936800 7.907378 6.636696 8.769786 7.797893 1.104050 7.357014 2.190972 7.982186 4.170420 4.550897 5.966182 4.474656 9.316715 8.932746 8.452985 6.878350 9.840946 8.768816 0.000000 2.057597 6.572020 3.756205 5.102391 4.607195 6.026948 4.943721 4.468594 6.857614 6.299713 6.766177 4.508407 8.205803 7.132149 3.278862 5.267779 8.128311 5.609642 8.760120 6.826211 1.101630 7.639959 2.200854 7.923679 3.925005 5.235431 6.481072 3.600528 8.943326 8.179160 8.825853 5.717006 9.835628 7.705556 1.810868 0.000000 6.527678 2.055356 6.061500 3.763747 5.033522 4.934524 5.077336 4.427899 5.001768 5.085661 5.382826 5.650768 5.505274 5.673416 5.635341 3.273009 5.843551 6.169657 5.899364 6.182243 7.785359 1.101411 7.813477 2.199547 6.109749 4.350927 5.736994 6.012292 5.933677 6.058361 6.481999 6.861938 6.570886 6.884661 8.129865 8.536299 0.000000 5.666676 2.123762 5.281872 2.453544 4.942753 5.384017 4.861252 4.064112 5.603246 5.296245 6.071270 5.022948 6.457923 5.844431 4.903836 2.577747 6.860998 5.581414 7.033091 5.966945 6.732220 1.104172 6.472741 2.193297 5.922188 4.305794 6.284921 5.112368 6.925943 6.479593 7.584119 6.053956 7.857858 6.674222 7.159636 7.539107 1.810900 0.000000 3.443413 7.187817 4.145739 5.156137 6.228894 7.722597 6.462547 5.541843 8.558946 7.887015 8.466967 5.772368 9.954523 8.618436 4.181929 5.804100 9.875203 6.733053 10.539730 8.101385 2.166715 7.938789 1.105948 8.359724 5.878679 6.279462 8.107693 4.688368 10.677704 9.711402 10.555357 6.572249 11.634979 8.889379 2.547510 2.547419 8.871627 7.483193 0.000000 2.728809 5.997917 4.037995 3.890642 5.152689 6.678500 5.060038 4.628934 7.303700 6.449375 7.636786 4.182532 8.714581 7.038184 3.613592 4.640602 8.994589 5.034736 9.466703 6.421292 2.184887 6.629941 1.103393 6.831869 4.995810 5.563011 7.491039 3.093097 9.333449 8.133372 9.800298 4.838538 10.556703 7.172872 3.109024 2.551236 7.644138 6.243285 1.791393 0.000000 2.785331 5.642653 2.883175 3.595455 5.270412 6.704295 5.606915 4.265724 7.579079 7.005758 7.411571 5.090011 8.947605 7.828331 3.013783 4.293084 8.804509 6.166449 9.484805 7.454102 2.181571 6.336817 1.102321 6.930044 5.192741 4.944816 7.059218 4.086676 9.700895 8.899429 9.474659 6.174640 10.570690 8.312159 2.522035 3.112701 7.222203 5.819659 1.790620 1.791036 0.000000 7.086708 3.444874 7.338355 4.180960 5.748315 5.892139 5.074397 5.536134 5.464002 4.926893 6.789758 5.163187 6.030882 4.875372 6.640214 4.194115 7.246665 5.092814 6.904729 4.953378 8.291448 2.166933 8.086028 1.106065 6.803533 5.917911 7.371222 5.664897 6.086415 5.201462 8.101135 5.551583 7.556385 5.327636 8.926239 8.870385 2.546407 2.551244 9.120515 7.575570 7.673192 0.000000 5.495115 2.790165 6.127041 2.928760 4.372950 4.853258 3.525786 4.282265 4.525688 3.684866 5.972989 3.412946 5.436555 3.740742 5.268208 3.036122 6.683336 3.446704 6.451012 3.614536 6.691884 2.183280 6.541491 1.102813 5.340169 4.925739 6.521379 3.883198 5.622145 4.389188 7.641465 3.934866 7.281398 4.195182 7.418074 7.185060 3.113188 2.526850 7.586867 5.971090 6.278317 1.791079 0.000000 6.348312 2.725834 6.789987 4.067534 4.444386 4.324702 3.779770 4.604464 3.728851 3.338327 5.255172 4.243331 4.244286 3.430546 5.929795 3.623241 5.623198 4.294426 5.181456 3.920998 7.720086 2.182534 7.841742 1.103110 5.515742 4.947464 5.979643 4.971235 4.325957 3.709757 6.542156 5.052653 5.863860 4.487793 8.330549 8.192127 2.547552 3.108971 8.930636 7.392778 7.571760 1.792535 1.790178 0.000000 C20H20O4 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 0 304.2115999999998 AuxInfo=1/0/N:23,24,21,22,19,20,17,18,13,14,11,12,9,10,6,7,5,8,15,16,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(19,20)(21,22)(23,24)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.3,20.3,21.1,22.1/rA:44OOO1O1CC3C3CC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s6;s7s9;s6;s7;s9;s10;s1s3s8;s2s4s8;s11;s12;s13s17;s14s18;s1;s2;s21;s22;s5;s8;s11;s12;s13;s14;s17;s18;s19;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3160598 0.1948500 0.1746373 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= 17020 NPrTT= 87300 LenC2= 15175 LenP2D= 47924. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 2.12D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 273 273 273 273 273 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1073.22205991961 -1073.10383299063 0.118226928976 -1073.45560775351 -0.351774762880 -1073.50960823235 -0.054000478836 -1073.65752862566 -0.147920393307 -1073.66715325089 -0.009624625239 -1073.66769938981 -0.000546138915 -1073.66782451120 -0.000125121394 -1073.66785278257 -0.000028271364 -1073.66793969232 -0.000086909755 -1073.66794384907 -0.000004156748 -1073.66793928198 0.000004567096 -1073.66794577662 -0.000006494648 -1073.66794603268 -0.000000256054 -1073.66794604169 -0.000000009010 -1073.66794604187 -0.000000000186 -1073.66794604194 -0.000000000064 -1073.66794604198 -0.000000000047 -1073.66794604 18 1.068396131894e+03 -6.678590784041e+03 2.449252142037e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 257662 IEndB= 257662 NGot= 402653184 MDV= 402490843 LenX= 402490843 LenY= 402412002 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 402652460 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 135 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.67D-14 1.00D-09 XBig12= 5.44D+02 1.43D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.67D-14 1.00D-09 XBig12= 1.83D+02 2.20D+00. 132 vectors produced by pass 2 Test12= 1.67D-14 1.00D-09 XBig12= 4.92D-01 6.83D-02. 132 vectors produced by pass 3 Test12= 1.67D-14 1.00D-09 XBig12= 2.24D-04 8.42D-04. 92 vectors produced by pass 4 Test12= 1.67D-14 1.00D-09 XBig12= 4.13D-08 2.50D-05. 12 vectors produced by pass 5 Test12= 1.67D-14 1.00D-09 XBig12= 7.51D-12 2.46D-07. 3 vectors produced by pass 6 Test12= 1.67D-14 1.00D-09 XBig12= 3.36D-15 4.79D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 635 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 264.603 19.179 254.539 -9.727 -21.423 151.027 502.224 40.756 512.157 -15.587 -69.396 243.839 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8976.500S 2018-02-12T18:24:07.000+01:00 -18.81166 -18.80725 -18.76477 -18.76395 -10.03561 -10.03527 -9.95988 -9.95531 -9.94384 -9.93147 -9.91364 -9.91289 -9.91254 -9.91178 -9.90838 -9.90823 -9.90796 -9.90783 -9.90718 -9.90662 -9.90493 -9.90162 -9.89285 -9.88882 -1.01492 -1.00839 -0.93552 -0.93363 -0.81320 -0.76759 -0.75214 -0.71796 -0.70278 -0.69588 -0.67883 -0.67370 -0.64744 -0.61695 -0.60281 -0.58039 -0.57187 -0.52896 -0.52798 -0.51934 -0.51542 -0.49133 -0.47092 -0.46473 -0.45377 -0.43777 -0.43146 -0.42522 -0.42224 -0.40786 -0.40487 -0.40126 -0.39278 -0.39042 -0.38475 -0.38166 -0.37576 -0.37408 -0.36296 -0.35934 -0.35066 -0.34948 -0.34116 -0.33746 -0.32824 -0.32494 -0.31584 -0.31479 -0.31278 -0.31040 -0.29805 -0.29450 -0.29259 -0.28928 -0.26281 -0.25801 -0.25284 -0.23440 -0.23055 -0.22589 -0.22020 -0.19652 -0.06383 -0.05902 -0.04981 -0.04418 -0.02763 -0.00076 0.04222 0.05783 0.07177 0.08523 0.08598 0.09477 0.09704 0.10228 0.10307 0.10446 0.12040 0.12538 0.12903 0.13240 0.13524 0.13773 0.14593 0.14732 0.15645 0.15813 0.16144 0.16400 0.16898 0.17323 0.17557 0.18125 0.19111 0.19462 0.19831 0.20206 0.20402 0.21086 0.21236 0.22030 0.22566 0.23742 0.23878 0.24691 0.25528 0.25761 0.25806 0.26094 0.26618 0.27264 0.27721 0.27797 0.28677 0.28915 0.29290 0.29528 0.30846 0.31340 0.32212 0.32664 0.33264 0.33733 0.34069 0.34720 0.35159 0.35710 0.35890 0.36575 0.37258 0.37477 0.37944 0.38337 0.38820 0.39542 0.39769 0.40238 0.41122 0.41842 0.42145 0.43136 0.43319 0.43667 0.44438 0.44896 0.45005 0.45971 0.46665 0.47126 0.48150 0.49553 0.49747 0.51151 0.51308 0.51971 0.52484 0.53415 0.55425 0.56698 0.57401 0.58325 0.59038 0.59849 0.60541 0.61034 0.62453 0.63732 0.64725 0.64956 0.68585 0.70118 0.70461 0.71881 0.73093 0.74988 0.76352 0.79425 0.81249 0.82241 0.82600 0.83815 0.84778 0.86499 0.87088 0.87303 0.89574 0.90074 0.90859 0.92295 0.93909 0.94337 0.95750 0.96499 0.97783 0.98030 0.98961 0.99630 1.00098 1.03411 1.04923 1.05814 1.06859 1.07801 1.08716 1.09273 1.09872 1.11289 1.11857 1.12927 1.13978 1.16471 1.18075 1.18716 1.20595 1.22921 1.24413 1.25638 1.26222 1.28868 1.29497 1.32028 1.34116 1.39466 1.40880 1.46458 1.49779 1.54502 1.69507 1.71253 1.75994 1.79700 22.28318 22.39965 22.45333 22.48503 22.49770 22.52675 22.53801 22.58104 22.60346 22.61337 22.61970 22.63366 22.66627 22.68090 22.68548 22.71920 22.74063 22.74904 22.79832 22.82000 41.50267 41.53090 41.54348 41.58057 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 O O 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 -0.263691 -0.252191 -0.227430 -0.230295 -0.395557 0.329331 0.246179 -0.289006 0.132596 0.157331 -0.431906 -0.411873 -0.400559 -0.411765 0.219345 0.245037 -0.246293 -0.250803 -0.237345 -0.236217 -0.257033 -0.263327 -0.657352 -0.659654 0.271672 0.287810 0.241668 0.277101 0.242032 0.241688 0.226460 0.226732 0.226683 0.225528 0.237447 0.221773 0.225094 0.235357 0.214499 0.227207 0.259659 0.211890 0.256852 0.235322 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 23 24 O O O O C C C C C C C C C C C C C C C C C C C C -0.263691 -0.252191 -0.227430 -0.230295 -0.123885 0.329331 0.246179 -0.001196 0.132596 0.157331 -0.190237 -0.134772 -0.158526 -0.170077 0.219345 0.245037 -0.019832 -0.024071 -0.010662 -0.010689 0.202188 0.197124 0.044013 0.044410 0.00000 -5.42274876e-01 4.42221531e-01 -3.55417739e-01 2.64602559e+02 1.91785066e+01 2.54539439e+02 -9.72666562e+00 -2.14233316e+01 1.51027381e+02 -7.2828 -4.0435 -0.0003 0.0002 0.0006 8.4064 23.3490 29.7332 41.2719 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.0723 29.6322 41.2364 44.2236 55.4238 58.2562 82.8310 91.2452 93.1641 105.6742 124.5698 143.5577 160.6841 195.2906 201.8542 220.7056 234.0957 269.0605 286.2247 299.3414 318.9814 331.1772 405.7838 414.4694 419.5488 432.1277 438.6270 443.4366 507.2187 550.2357 565.3526 568.9265 597.7219 618.2112 634.1857 671.5849 703.2348 718.8574 727.2203 742.7108 747.4482 753.5629 784.1806 792.8582 799.1640 815.7779 819.8296 836.4048 855.5992 879.4083 884.5206 907.1296 930.8538 949.0628 961.9392 985.0739 991.3404 995.9240 1005.9269 1013.9400 1021.0726 1023.6207 1032.0019 1097.2140 1098.5684 1101.3330 1109.4609 1126.5053 1154.8180 1156.1479 1162.2979 1167.0856 1170.4323 1182.8087 1184.1165 1194.9336 1229.3644 1246.0487 1266.4844 1275.9447 1277.8291 1299.3257 1304.4077 1309.7809 1353.1826 1354.4882 1378.2627 1396.0287 1396.0621 1402.9394 1438.3968 1443.9995 1457.0681 1458.5686 1463.6549 1465.1586 1467.8358 1481.6370 1482.0422 1483.1612 1589.3167 1593.6091 1617.2034 1620.7616 1623.0825 1640.5189 2986.4708 2994.1711 2995.4685 3030.8946 3031.0486 3044.6396 3089.7207 3090.2353 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