Gaussian 09 GINC-KIMIK2033 CBGUSER 000244703 EM64L-G09RevD.01 24-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 232.1919999999999 0 1 AuxInfo=1/0/N:5,3,19,12,17,18,9,10,11,15,16,13,6,7,8,14,4,2,1/E:(5,6)(7,8)(10,11)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3/rA:39OCCC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s4;s1;s6;s7;s8;s9s10;s11;s13;s14;s14;s15;s16;s17s18;s2;s3;s3;s5;s5;s5;s6;s7;s8;s8;s9;s10;s11;s12;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20799.inp" -scrdir="/scratch/" chk=000244703.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000244703 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 16 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 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 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 (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 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 2 8 3 4 20 5 21 22 6 7 23 24 25 9 26 10 27 11 28 29 12 30 12 31 13 32 33 14 34 15 16 17 35 18 36 19 37 19 38 39 1.451 1.4498 1.5413 1.5143 1.1155 1.5243 1.1083 1.1066 1.4028 1.4013 1.0994 1.094 1.0975 1.3975 1.0875 1.3974 1.0923 1.4971 1.1058 1.1066 1.3988 1.0883 1.3985 1.0885 1.3372 1.0951 1.0878 1.472 1.0923 1.4048 1.4064 1.3973 1.0887 1.3962 1.088 1.3981 1.0888 1.3992 1.0887 1.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 1 3 3 4 2 2 2 5 5 21 2 2 6 3 3 3 23 23 24 4 4 9 4 4 10 1 1 1 11 11 28 6 6 12 7 7 12 8 8 13 9 9 10 11 11 14 13 13 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 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 8 3 4 20 4 20 20 5 21 22 21 22 22 6 7 7 23 24 25 24 25 25 9 26 26 10 27 27 11 28 29 28 29 29 12 30 30 12 31 31 13 32 32 10 33 33 14 34 34 15 16 16 17 35 35 18 36 36 19 37 37 19 38 38 18 39 39 114.595 111.2199 104.5031 107.8757 112.1953 110.2662 110.5686 112.4831 108.9915 109.4504 109.9574 109.8019 105.9422 119.1994 120.8896 119.91 110.7637 111.6761 111.3532 108.2261 106.7349 107.8874 119.8552 120.3862 119.7586 119.981 119.2742 120.7425 104.0039 109.8243 108.2506 112.2877 112.3378 109.9004 120.2218 119.8315 119.9466 120.1425 119.8385 120.0189 123.0126 113.9825 123.0038 119.8888 120.0382 120.073 123.4475 121.7856 114.7647 121.1381 119.3932 119.466 120.1072 119.9266 119.965 120.1052 119.9595 119.9336 120.2591 119.7805 119.9604 120.2501 119.8477 119.9021 119.8108 120.1181 120.0711 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 2 2 2 1 1 1 4 4 4 20 20 20 1 1 3 3 20 20 2 2 2 21 21 21 22 22 22 2 2 7 7 2 2 6 6 4 4 26 26 4 4 27 27 1 1 28 28 29 29 6 6 30 30 7 7 31 31 8 8 32 32 11 11 34 34 13 13 16 16 13 13 15 15 14 14 35 35 14 14 36 36 15 15 37 37 16 16 38 38 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 2 2 2 8 8 8 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 3 4 20 11 28 29 5 21 22 5 21 22 5 21 22 6 7 6 7 6 7 23 24 25 23 24 25 23 24 25 9 26 9 26 10 27 10 27 12 30 12 30 12 31 12 31 13 32 13 32 13 32 10 33 10 33 9 33 9 33 14 34 14 34 15 16 15 16 17 35 17 35 18 36 18 36 19 37 19 37 19 38 19 38 18 39 18 39 17 39 17 39 71.2019 -167.5317 -49.8391 166.6371 46.2787 -73.713 52.4549 174.6701 -69.8878 -64.1966 58.0186 173.4607 172.0835 -65.7013 49.7408 157.5817 -22.765 -81.7997 97.8536 41.751 -138.5957 -50.7686 -171.4751 67.843 -172.436 66.8575 -53.8244 71.3754 -49.3311 -170.013 179.5027 -0.4647 -0.1541 179.8785 -179.7144 0.8305 -0.0635 -179.5186 0.2026 -179.9027 -179.8299 0.0648 0.2337 -179.7728 179.6807 -0.3258 179.6773 0.0438 -61.6393 118.7272 62.8417 -116.7917 -0.0331 179.8832 -179.9277 -0.0113 -0.1857 179.898 179.8208 -0.0954 -179.9 -0.4769 -0.2993 179.1237 -41.4324 139.1667 139.1077 -40.2932 -179.641 -0.0337 -0.2405 179.3668 179.8665 -0.6001 0.4554 179.9888 -0.0645 179.9361 -179.6717 0.329 -0.3666 179.6626 -179.9001 0.1291 0.1565 -179.8935 -179.8441 0.1058 0.0595 -179.8905 -179.9697 0.0803 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 209 234 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 39 39 39 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= 11935 NPrTT= 60490 LenC2= 10026 LenP2D= 31769. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 9.64D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00182 0.00232 0.00246 0.00347 0.00515 0.00914 0.01055 0.01464 0.01741 0.01864 0.02018 0.02051 0.02058 0.02086 0.02088 0.02093 0.02098 0.02105 0.02107 0.02109 0.02113 0.02115 0.02116 0.02118 0.02128 0.02131 0.02360 0.03188 0.03506 0.04800 0.05132 0.05581 0.05615 0.05844 0.06648 0.07464 0.08109 0.08475 0.11382 0.12321 0.13876 0.14921 0.15865 0.15899 0.16000 0.16000 0.16000 0.16001 0.16001 0.16003 0.16003 0.16007 0.16024 0.16028 0.16083 0.16199 0.19127 0.20351 0.21916 0.21998 0.22002 0.22012 0.22032 0.22112 0.22647 0.22867 0.23524 0.23919 0.25385 0.27035 0.27769 0.28740 0.29977 0.31990 0.32712 0.32845 0.32997 0.33044 0.33129 0.33628 0.33871 0.34060 0.34316 0.34411 0.34616 0.34857 0.34956 0.34962 0.34975 0.35002 0.35019 0.35061 0.35074 0.35093 0.35489 0.36325 0.38360 0.40995 0.41497 0.41713 0.41807 0.43472 0.45254 0.45392 0.45529 0.45646 0.45866 0.46108 0.46338 0.47380 0.58363 RFO step: Lambda=-2.02316347D-08. 1 2 0.00098100 0.00000046 0.00000019 0.00000001 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 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 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 2.78675 2.78723 2.94359 2.88334 2.10914 2.91390 2.09369 2.09476 2.67957 2.67556 2.08757 2.08836 2.08684 2.66925 2.07476 2.67196 2.06622 2.84138 2.10873 2.09871 2.67353 2.07126 2.67186 2.07145 2.57549 2.07465 2.07106 2.79136 2.08128 2.69311 2.69033 2.66217 2.07038 2.66677 2.07381 2.67718 2.07110 2.67114 2.07070 2.07041 1.98784 1.95017 1.87576 1.89140 1.96344 1.88169 1.89981 1.98358 1.88421 1.89742 1.92078 1.91844 1.85463 2.08281 2.12194 2.07826 1.93269 1.93356 1.93974 1.89130 1.87733 1.88728 2.10593 2.09091 2.08632 2.09955 2.07160 2.11195 1.88169 1.89623 1.93742 1.92788 1.93519 1.88540 2.09527 2.09201 2.09588 2.10173 2.08846 2.09299 2.16004 2.00393 2.11921 2.08561 2.09763 2.09994 2.22081 2.05366 2.00872 2.14996 2.07310 2.06012 2.10836 2.09283 2.08200 2.11585 2.07807 2.08926 2.10256 2.08958 2.09104 2.09500 2.09245 2.09573 2.08448 2.09834 2.10037 1.19038 -2.93082 -0.88039 2.79567 0.70600 -1.36476 1.00679 -3.14058 -1.13568 -1.10500 1.03081 3.03572 3.08333 -1.06405 0.94085 2.85962 -0.30212 -1.26968 1.85176 0.81467 -2.34707 -0.98013 -3.07915 1.10540 -3.09562 1.08855 -1.01009 1.15074 -0.94828 -3.04692 3.11664 -0.03225 -0.00531 3.12898 -3.11706 0.03884 0.00444 -3.12285 0.00172 3.13711 -3.13259 0.00280 0.00001 -3.13938 3.12695 -0.01243 2.21927 -0.92732 -1.99440 1.14219 0.09514 -3.05145 0.00277 3.13886 -3.13260 0.00348 -0.00364 -3.13972 3.13575 -0.00033 3.11127 -0.03179 -0.02500 3.11511 -0.01656 3.12343 3.12647 -0.01672 3.13684 -0.00413 -0.00317 3.13905 -3.13751 0.00140 0.00257 3.14147 0.00221 -3.14050 -3.14000 0.00047 -0.00098 3.14025 -3.13987 0.00136 -0.00054 3.14035 -3.14102 -0.00013 -0.00007 -3.14096 -3.14130 0.00099 0.00002 0.00004 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00063 0.00054 0.00064 0.00012 0.00015 0.00010 0.00018 0.00021 0.00015 0.00018 0.00021 0.00015 0.00008 0.00011 -0.00001 0.00002 -0.00007 -0.00016 0.00002 -0.00007 -0.00001 0.00002 -0.00003 -0.00001 -0.00002 -0.00004 0.00007 0.00006 0.00020 0.00009 0.00026 0.00015 0.00024 0.00013 0.00001 0.00003 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00015 -0.00015 -0.00003 -0.00003 -0.00024 -0.00031 -0.00024 -0.00030 -0.00002 0.00007 0.00004 0.00014 0.00000 -0.00003 -0.00006 -0.00010 -0.00001 -0.00001 -0.00010 -0.00010 0.00005 0.00002 0.00009 0.00005 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00002 0.00001 0.00005 0.00009 0.00001 -0.00006 0.00001 0.00003 -0.00002 -0.00002 0.00003 -0.00002 0.00000 0.00000 -0.00001 -0.00003 0.00000 0.00000 0.00000 -0.00013 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00005 0.00000 -0.00001 -0.00003 0.00000 0.00005 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00013 -0.00006 -0.00006 -0.00004 0.00004 -0.00002 -0.00003 -0.00004 0.00007 -0.00004 -0.00001 0.00006 -0.00001 0.00003 -0.00002 0.00000 -0.00001 -0.00004 -0.00003 0.00003 0.00005 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00003 0.00009 0.00001 -0.00008 0.00005 0.00000 -0.00007 0.00000 -0.00001 0.00001 0.00002 -0.00003 0.00001 0.00007 0.00012 -0.00019 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00004 0.00000 -0.00004 0.00002 0.00000 -0.00001 0.00002 0.00001 -0.00003 0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00003 -0.00002 0.00012 0.00011 0.00003 -0.00103 -0.00115 -0.00102 0.00029 0.00019 0.00027 0.00030 0.00020 0.00028 0.00032 0.00022 0.00030 0.00082 0.00098 0.00092 0.00108 0.00093 0.00109 -0.00020 -0.00016 -0.00018 -0.00010 -0.00006 -0.00008 -0.00014 -0.00010 -0.00012 0.00012 0.00011 -0.00004 -0.00005 -0.00011 -0.00019 0.00004 -0.00004 0.00001 0.00003 0.00002 0.00004 -0.00002 -0.00001 0.00006 0.00007 0.00026 0.00032 0.00036 0.00042 0.00030 0.00036 0.00002 0.00003 0.00000 0.00001 -0.00001 -0.00002 -0.00002 -0.00003 -0.00004 -0.00011 -0.00011 -0.00018 -0.00029 -0.00030 -0.00022 -0.00024 -0.00010 -0.00015 -0.00008 -0.00013 0.00006 0.00000 0.00004 -0.00001 0.00005 0.00003 0.00009 0.00007 0.00004 0.00004 0.00009 0.00009 0.00003 0.00002 0.00005 0.00004 -0.00007 -0.00006 -0.00008 -0.00007 2.78680 2.78732 2.94360 2.88328 2.10915 2.91393 2.09367 2.09474 2.67960 2.67554 2.08757 2.08836 2.08683 2.66922 2.07476 2.67195 2.06622 2.84125 2.10873 2.09871 2.67355 2.07126 2.67184 2.07145 2.57554 2.07465 2.07105 2.79134 2.08128 2.69316 2.69032 2.66215 2.07036 2.66677 2.07381 2.67717 2.07111 2.67114 2.07070 2.07040 1.98784 1.95030 1.87570 1.89135 1.96341 1.88173 1.89979 1.98355 1.88416 1.89749 1.92075 1.91843 1.85469 2.08280 2.12197 2.07825 1.93269 1.93355 1.93970 1.89127 1.87736 1.88733 2.10595 2.09092 2.08630 2.09955 2.07157 2.11197 1.88177 1.89624 1.93734 1.92793 1.93519 1.88533 2.09527 2.09201 2.09589 2.10174 2.08844 2.09300 2.16011 2.00404 2.11903 2.08560 2.09763 2.09994 2.22081 2.05364 2.00873 2.15000 2.07310 2.06008 2.10837 2.09283 2.08199 2.11587 2.07807 2.08923 2.10256 2.08956 2.09106 2.09501 2.09246 2.09571 2.08447 2.09837 2.10035 1.19049 -2.93071 -0.88036 2.79465 0.70486 -1.36578 1.00708 -3.14039 -1.13541 -1.10470 1.03102 3.03600 3.08364 -1.06383 0.94115 2.86045 -0.30114 -1.26876 1.85284 0.81560 -2.34598 -0.98033 -3.07931 1.10522 -3.09571 1.08849 -1.01017 1.15060 -0.94838 -3.04704 3.11676 -0.03214 -0.00535 3.12894 -3.11718 0.03865 0.00448 -3.12288 0.00173 3.13713 -3.13257 0.00283 -0.00001 -3.13939 3.12702 -0.01237 2.21953 -0.92700 -1.99404 1.14261 0.09544 -3.05109 0.00279 3.13888 -3.13260 0.00349 -0.00365 -3.13974 3.13573 -0.00036 3.11123 -0.03191 -0.02511 3.11494 -0.01685 3.12313 3.12625 -0.01695 3.13674 -0.00428 -0.00325 3.13891 -3.13745 0.00140 0.00261 3.14146 0.00225 -3.14047 -3.13991 0.00055 -0.00094 3.14029 -3.13978 0.00145 -0.00050 3.14037 -3.14096 -0.00008 -0.00015 -3.14103 -3.14138 0.00093 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000007 0.004843 0.000981 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.040473e-08 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 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 18 18 19 2 8 3 4 20 5 21 22 6 7 23 24 25 9 26 10 27 11 28 29 12 30 12 31 13 32 33 14 34 15 16 17 35 18 36 19 37 19 38 39 1.4747 1.4749 1.5577 1.5258 1.1161 1.542 1.1079 1.1085 1.418 1.4158 1.1047 1.1051 1.1043 1.4125 1.0979 1.4139 1.0934 1.5036 1.1159 1.1106 1.4148 1.0961 1.4139 1.0962 1.3629 1.0979 1.096 1.4771 1.1014 1.4251 1.4237 1.4088 1.0956 1.4112 1.0974 1.4167 1.096 1.4135 1.0958 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 1 1 3 3 4 2 2 2 5 5 21 2 2 6 3 3 3 23 23 24 4 4 9 4 4 10 1 1 1 11 11 28 6 6 12 7 7 12 8 8 13 9 9 10 11 11 14 13 13 15 14 14 17 14 14 18 15 15 19 16 16 19 17 17 18 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 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 8 3 4 20 4 20 20 5 21 22 21 22 22 6 7 7 23 24 25 24 25 25 9 26 26 10 27 27 11 28 29 28 29 29 12 30 30 12 31 31 13 32 32 10 33 33 14 34 34 15 16 16 17 35 35 18 36 36 19 37 37 19 38 38 18 39 39 113.895 111.7364 107.4733 108.3695 112.497 107.8131 108.851 113.651 107.957 108.7139 110.0526 109.9188 106.2626 119.3363 121.5782 119.0757 110.7349 110.7851 111.1387 108.3633 107.5632 108.1333 120.6611 119.8002 119.5374 120.2956 118.6937 121.0056 107.8126 108.6458 111.0058 110.4595 110.8785 108.0255 120.0503 119.8635 120.0852 120.42 119.6602 119.9197 123.7609 114.8165 121.422 119.4965 120.1853 120.3174 127.243 117.6659 115.0911 123.1836 118.7801 118.0362 120.7999 119.9104 119.2897 121.2295 119.0644 119.7059 120.4676 119.7244 119.808 120.0349 119.8888 120.0763 119.4317 120.2261 120.3422 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 2 2 2 1 1 1 4 4 4 20 20 20 1 1 3 3 20 20 2 2 2 21 21 21 22 22 22 2 2 7 7 2 2 6 6 4 4 26 26 4 4 27 27 1 1 28 28 29 29 6 6 30 30 7 7 31 31 8 8 32 32 11 11 34 34 13 13 16 16 13 13 15 15 14 14 35 35 14 14 36 36 15 15 37 37 16 16 38 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 2 2 2 8 8 8 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 3 4 20 11 28 29 5 21 22 5 21 22 5 21 22 6 7 6 7 6 7 23 24 25 23 24 25 23 24 25 9 26 9 26 10 27 10 27 12 30 12 30 12 31 12 31 13 32 13 32 13 32 10 33 10 33 9 33 9 33 14 34 14 34 15 16 15 16 17 35 17 35 18 36 18 36 19 37 19 37 19 38 19 38 18 39 18 39 17 39 17 68.2036 -167.9237 -50.4426 160.1803 40.451 -78.1949 57.6849 -179.9422 -65.0698 -63.3116 59.0613 173.9337 176.6615 -60.9656 53.9068 163.8444 -17.3099 -72.7474 106.0983 46.6772 -134.4771 -56.1575 -176.4224 63.3347 -177.3658 62.3693 -57.8736 65.9323 -54.3326 -174.5755 178.5706 -1.8477 -0.3042 179.2776 -178.5945 2.2255 0.2541 -178.9259 0.0986 179.743 -179.4842 0.1602 0.0005 -179.8732 179.1613 -0.7124 127.1549 -53.1314 -114.2707 65.4429 5.4511 -174.8353 0.1587 179.8433 -179.4849 0.1997 -0.2084 -179.8925 179.665 -0.0191 178.2628 -1.8217 -1.4327 178.4829 -0.9488 178.9596 179.1338 -0.9578 179.7275 -0.2369 -0.1815 179.8541 -179.7661 0.08 0.147 179.9932 0.1264 -179.9374 -179.909 0.0272 -0.0561 179.9231 -179.9013 0.0779 -0.0308 179.9289 -179.967 -0.0073 -0.0042 -179.9639 -179.9834 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 232.1919999999999 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0.000000 2.419498 1.525799 2.563835 0.000000 3.035500 2.594445 1.541969 3.132370 0.000000 3.733637 2.541393 3.236783 1.417968 3.951238 0.000000 2.745548 2.568114 3.561865 1.415845 3.609281 2.442646 0.000000 1.474941 2.472290 3.079002 3.765278 3.736517 4.947649 4.218352 0.000000 4.863022 3.847712 4.516033 2.459389 4.953475 1.412507 2.826435 6.186395 0.000000 4.151010 3.863540 4.753460 2.454306 4.684232 2.818269 1.413938 5.619084 2.443453 0.000000 2.406876 3.729723 4.511414 4.756422 4.949504 6.023478 4.858841 1.503591 7.127775 6.173783 0.000000 5.034584 4.369434 5.148931 2.844079 5.267396 2.449116 2.454134 6.472278 1.414772 1.413887 7.196688 0.000000 3.540278 4.881640 5.401353 5.944146 5.603788 7.255775 5.944097 2.529011 8.354370 7.243456 1.362893 8.353550 0.000000 4.811151 6.214373 6.839248 7.143264 6.973468 8.472188 6.967843 3.930262 9.481142 8.163851 2.544818 9.348952 1.477126 0.000000 5.263292 6.666286 7.551024 7.406512 7.784866 8.689758 7.119185 4.586648 9.585391 8.187139 3.083894 9.365284 2.552891 1.425132 0.000000 5.961135 7.343422 7.766306 8.326599 7.744158 9.678849 8.131017 5.016776 10.705042 9.328303 3.790213 10.552141 2.496722 1.423662 2.442357 0.000000 6.643085 8.055636 8.944664 8.733949 9.117406 10.015435 8.352021 5.991529 10.848755 9.333763 4.489769 10.543761 3.836152 2.464065 1.408758 2.816024 0.000000 7.212896 8.628441 9.131000 9.530715 9.086477 10.888621 9.233741 6.331246 11.853476 10.353186 5.006210 11.614622 3.804414 2.470134 2.825641 1.411196 2.443986 0.000000 7.511729 8.947513 9.662504 9.717796 9.710030 11.046236 9.337849 6.748786 11.924724 10.361175 5.294339 11.616466 4.333148 2.856826 2.452666 2.446696 1.416700 1.413509 0.000000 2.111348 1.116111 2.176179 2.162002 3.529817 2.741220 3.355800 2.645040 4.108252 4.539937 3.894603 4.846691 5.127467 6.438400 6.807231 7.623867 8.198532 8.892237 9.151138 0.000000 3.443066 2.172102 1.107934 2.781374 2.185578 2.933901 3.968150 4.052648 4.171345 4.952803 5.509827 5.041727 6.456078 7.896283 8.564164 8.844577 9.965094 10.210844 10.721870 2.484667 0.000000 2.795577 2.182459 1.108500 3.502680 2.184284 4.182292 4.497137 2.789279 5.524281 5.765781 4.269633 6.202126 5.026312 6.501082 7.331587 7.341286 8.723665 8.735603 9.357158 2.449684 1.773175 0.000000 2.689578 2.829228 2.191844 3.473981 1.104694 4.567389 3.645698 3.274058 5.547769 4.816341 4.263070 5.655866 4.759122 6.065937 6.923136 6.773921 8.214440 8.092991 8.741803 3.824111 3.106231 2.571927 0.000000 4.026379 3.548887 2.192796 4.146464 1.105112 4.786953 4.674565 4.492492 5.759069 5.665496 5.729328 6.148697 6.233364 7.615396 8.550700 8.245643 9.866881 9.607319 10.350795 4.353390 2.551078 2.498459 1.791880 0.000000 3.446431 2.890920 2.196663 2.848647 1.104310 3.530637 3.105588 4.457221 4.278526 3.933530 5.576856 4.454047 6.311758 7.611090 8.301203 8.437133 9.608171 9.729650 10.265377 3.897066 2.527220 3.107546 1.782160 1.788970 0.000000 4.122983 2.737531 3.181417 2.182533 4.187718 1.097915 3.439164 5.105655 2.174780 3.916137 6.317836 3.440791 7.555535 8.839854 9.118857 10.033446 10.477710 11.286508 11.493270 2.594406 2.600752 3.966246 4.934323 4.873438 3.959188 0.000000 2.346791 2.761264 3.732446 2.164875 3.586224 3.427667 1.093396 3.745313 3.919669 2.188032 4.150787 3.450002 5.112908 6.056913 6.233619 7.175554 7.437143 8.246846 8.367844 3.639884 4.397032 4.520398 3.288288 4.666078 3.258280 4.334637 0.000000 2.114970 2.581952 3.239610 3.953266 4.273508 4.908361 4.679846 1.115894 6.220072 6.040426 2.163094 6.705889 3.221616 4.537525 5.074008 5.652110 6.463248 6.930504 7.283340 2.265932 4.009029 2.806693 4.052774 4.970557 5.006394 4.858182 4.418205 0.000000 2.140847 2.902349 2.922955 4.284554 3.355327 5.439576 4.770817 1.110590 6.712396 6.182147 2.164357 7.031841 2.660501 4.137290 5.074669 4.965564 6.436621 6.355173 6.991383 3.214851 3.946780 2.384791 2.828361 3.893025 4.261417 5.532196 4.278231 1.801557 0.000000 5.844686 4.717452 5.259201 3.449610 5.770787 2.176774 3.922470 7.103231 1.096065 3.438846 8.098716 2.181195 9.348647 10.495448 10.586708 11.731657 11.853388 12.890060 12.951734 4.827247 4.724224 6.226616 6.469919 6.470085 5.097157 2.499546 5.015646 7.030388 7.612629 0.000000 4.771002 4.741983 5.619942 3.444266 5.355992 3.914421 2.175951 6.210476 3.437973 1.096166 6.561224 2.178703 7.523902 8.297514 8.241268 9.413419 9.282387 10.341015 10.286651 5.474018 5.916801 6.605787 5.327129 6.321215 4.575539 5.012282 2.519687 6.748432 6.768649 4.346798 0.000000 2.668467 3.946500 5.028668 4.725458 5.556894 5.940474 4.713750 2.202667 6.932508 5.913582 1.097858 6.925717 2.150090 2.839401 2.834790 4.237301 4.204663 5.258171 5.251004 4.005386 5.948684 4.940766 4.937971 6.446350 6.033539 6.303632 4.044184 2.600660 3.114448 7.893853 6.250180 0.000000 6.097014 5.465357 6.206323 3.940035 6.243607 3.443048 3.447829 7.542106 2.182180 2.182797 8.206190 1.095957 9.346951 10.282264 10.230716 11.482298 11.353883 12.497222 12.443771 5.920961 6.046417 7.272222 6.632435 7.076726 5.355671 4.345887 4.358680 7.783856 8.108275 2.515264 2.513870 7.883526 0.000000 3.827984 5.040888 5.235653 6.222831 5.308859 7.519644 6.314023 2.723965 8.677873 7.656191 2.112913 8.741965 1.101367 2.185103 3.495380 2.641549 4.649146 4.051487 4.878999 5.354437 6.298540 4.728459 4.444353 5.765869 6.130684 7.754504 5.505461 3.447100 2.383674 9.658716 7.977331 3.105200 9.760189 0.000000 4.765149 6.105141 7.163323 6.735883 7.524344 7.956542 6.458902 4.252201 8.804008 7.476501 2.804599 8.594888 2.794649 2.188258 1.095597 3.440991 2.166819 3.921153 3.439430 6.173348 8.117650 7.037185 6.754289 8.380516 7.965625 8.396909 5.655099 4.640690 4.952952 9.778157 7.563824 2.188775 9.442111 3.872470 0.000000 6.041090 7.346154 7.546925 8.422421 7.433498 9.768051 8.306712 5.029578 10.849331 9.554286 4.051516 10.757704 2.688944 2.179239 3.437265 1.097414 3.913436 2.175010 3.439167 7.674534 8.621547 7.039574 6.463485 7.801021 8.201072 10.071805 7.369052 5.694886 4.735975 11.867345 9.688636 4.729584 11.717380 2.361320 4.350446 0.000000 7.192750 8.568223 9.587641 9.123401 9.818094 10.350439 8.684934 6.658639 11.096891 9.560860 5.165391 10.739939 4.721499 3.453573 2.171834 3.912003 1.095981 3.437469 2.179879 8.660518 10.571310 9.433939 8.952182 10.632008 10.236965 10.842892 7.813983 7.060974 7.226509 12.077031 9.458535 4.673316 11.489621 5.620226 2.488174 5.009416 0.000000 8.105919 9.503844 9.890149 10.441462 9.761950 11.810442 10.144878 7.191653 12.790349 11.269901 5.946231 12.547542 4.671859 3.458693 3.921397 2.175620 3.439588 1.095767 2.179716 9.798066 10.975453 9.448606 8.748336 10.195346 10.434083 12.196747 9.141588 7.805222 7.092504 13.832908 11.239380 6.287141 13.431284 4.722204 5.016920 2.501061 4.346404 0.000000 8.573701 10.013369 10.749745 10.742150 10.776165 12.066171 10.311417 7.836698 12.905744 11.281315 6.373349 12.548787 5.428711 3.952435 3.444644 3.441446 2.184069 2.182436 1.095613 10.211545 11.809210 10.452584 9.795352 11.415976 11.309425 12.533644 9.333717 8.355608 8.086555 13.933047 11.148748 6.274705 13.340898 5.953189 4.341120 4.346023 2.513057 2.516121 0.000000 0.8292904 0.1224098 0.1129546 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= 221 221 221 221 221 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 11935 NPrTT= 60490 LenC2= 9906 LenP2D= 31337. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 9.98D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 217 217 217 218 218 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -771.715492434549 -771.835141690168 -0.119649255619 -772.032172093911 -0.197030403742 -772.034501000213 -0.002328906303 -772.042707821859 -0.008206821645 -772.042959260486 -0.000251438627 -772.042983707260 -0.000024446774 -772.042989242324 -0.000005535064 -772.042903834266 0.000085408058 -772.042904109402 -0.000000275136 -772.042904249497 -0.000000140095 -772.042904572615 -0.000000323117 -772.042904578980 -0.000000006365 -772.042904579602 -0.000000000623 -772.042904579670 -0.000000000068 -772.042904579688 -0.000000000018 -772.042904580 16 7.687715970195e+02 -4.326515615501e+03 1.519832319059e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206063. IVT= 180088 IEndB= 180088 NGot= 939524096 MDV= 586481114 LenX= 586481114 LenY= 586427773 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.79989939e-02 5.80408217e-01 3.03743101e-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 8 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 0.002073194 -0.005390482 -0.000605777 -0.001255761 -0.005123865 0.000056437 -0.003746178 0.008497957 0.006505636 0.001815779 0.008253360 0.008613158 0.000735842 -0.002483469 -0.006537084 -0.001141501 0.002054169 0.001243682 0.008762325 0.000440158 -0.006338676 -0.005021551 -0.002164231 -0.007358525 -0.009661481 -0.000703800 0.004898432 0.001823603 -0.005173475 -0.006622989 -0.012461419 0.001843855 0.001831550 -0.006728265 -0.007766783 -0.002821612 0.019684391 -0.001350970 0.000420721 -0.007328984 0.007458723 0.003307422 -0.004213971 -0.005933676 -0.000263827 0.002902740 0.004037618 0.001673431 -0.001764414 -0.010468498 0.000615165 0.008686103 0.005275453 -0.003803548 0.008867359 -0.005279882 -0.002626303 -0.003865446 0.001038095 -0.000434006 0.000520126 -0.000638904 0.000896372 0.001113327 0.000805742 0.001055163 0.003438862 -0.000352903 -0.000701467 -0.001133214 0.006629808 -0.001967618 -0.003386030 -0.002446033 -0.001662315 -0.000756145 0.004191507 0.005101872 0.000427442 -0.000083144 0.000799956 0.000674749 0.003042442 0.004579738 0.004322227 0.005264689 0.002773001 -0.004644899 -0.000839609 0.002625797 0.001104159 -0.003235288 -0.003833096 0.001980501 -0.000877092 -0.000780359 -0.003648242 -0.004167333 -0.001234650 -0.002722008 0.006755373 0.000331124 -0.003838756 -0.001170635 0.002576976 -0.000623711 0.005708112 -0.000361833 0.000182588 -0.004863590 0.000824347 0.004194708 0.002154046 -0.001816818 0.004631949 -0.002937447 -0.000959477 0.019684391 0.004632272 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -772.056293734846 -772.056309779783 -0.000016044937 -772.056309724757 0.000000055026 -772.056309828424 -0.000000103667 -772.056309840737 -0.000000012313 -772.056309842440 -0.000000001703 -772.056309842540 -0.000000000100 -772.056309842523 0.000000000018 -772.056309843 8 7.678968214322e+02 -4.286298229558e+03 1.500210474058e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206063. IVT= 180088 IEndB= 180088 NGot= 939524096 MDV= 586481114 LenX= 586481114 LenY= 586427773 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= 26565 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 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 -18.759668 -9.952069 -9.948392 -9.918893 -9.910093 -9.908174 -9.908082 -9.907933 -9.907604 -9.906856 -9.906317 -9.905937 -9.901451 -9.900587 -9.899468 -9.898797 -9.896640 -9.893017 -9.875894 -0.929367 -0.780299 -0.771591 -0.730703 -0.711118 -0.677662 -0.674882 -0.668428 -0.666080 -0.619502 -0.593231 -0.555857 -0.545740 -0.536798 -0.534369 -0.502536 -0.499481 -0.466465 -0.456640 -0.436412 -0.424415 -0.415831 -0.412614 -0.398353 -0.392677 -0.390287 -0.380788 -0.375231 -0.369552 -0.367394 -0.364055 -0.343872 -0.333442 -0.326624 -0.320859 -0.317745 -0.307010 -0.303188 -0.300657 -0.296626 -0.294245 -0.283501 -0.267883 -0.258187 -0.227777 -0.220301 -0.214360 -0.206202 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.75967 -9.95207 -9.94839 -9.91889 -9.91009 -9.90817 -9.90808 -9.90793 -9.90760 -9.90686 -9.90632 -9.90594 -9.90145 -9.90059 -9.89947 -9.89880 -9.89664 -9.89302 -9.87589 -0.92937 -0.78030 -0.77159 -0.73070 -0.71112 -0.67766 -0.67488 -0.66843 -0.66608 -0.61950 -0.59323 -0.55586 -0.54574 -0.53680 -0.53437 -0.50254 -0.49948 -0.46647 -0.45664 -0.43641 -0.42442 -0.41583 -0.41261 -0.39835 -0.39268 -0.39029 -0.38079 -0.37523 -0.36955 -0.36739 -0.36406 -0.34387 -0.33344 -0.32662 -0.32086 -0.31775 -0.30701 -0.30319 -0.30066 -0.29663 -0.29424 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-0.04993 0.00687 0.02616 0.01245 0.01043 0.02794 0.01947 -0.06140 -0.01718 0.00205 0.00125 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13240 0.85934 0.94195 0.93641 0.93581 1.21805 1.25190 0.17614 0.42293 0.42319 1.17446 0.81397 0.74000 0.62496 0.73848 0.88543 0.91908 0.01049 0.05409 0.14033 1.17431 0.81423 0.72694 0.62384 0.91922 0.86056 0.87376 0.19592 0.12226 0.08825 1.17440 0.81393 0.75499 0.42803 0.89623 0.84461 0.84268 -0.13858 -0.01466 -0.00524 1.17423 0.81439 0.72344 0.69031 0.93012 0.92099 0.85778 0.23697 0.21252 0.12356 1.17438 0.81406 0.74974 0.54851 0.90176 0.85944 0.85515 0.06117 0.21473 0.23604 1.17439 0.81401 0.75194 0.56458 0.93980 0.83938 0.83265 0.19533 0.11084 0.17470 1.17440 0.81412 0.74374 0.65121 0.80238 0.88811 0.90496 0.05083 0.14060 0.16176 1.17442 0.81415 0.75479 0.52052 0.91841 0.84408 0.84095 0.15699 0.08359 0.12590 1.17442 0.81413 0.75466 0.52371 0.90010 0.85422 0.84783 -0.02244 0.17729 0.20299 1.17441 0.81402 0.75424 0.49972 0.89730 0.90723 0.78516 0.02465 0.11181 0.21190 1.17442 0.81417 0.75473 0.53244 0.90965 0.85450 0.83854 0.07683 0.16524 0.12236 1.17443 0.81398 0.75773 0.51772 0.91065 0.90570 0.78619 0.03990 0.18424 0.23801 1.17439 0.81397 0.76009 0.40765 0.90004 0.89872 0.79564 -0.10743 -0.24416 0.11173 1.17438 0.81403 0.75156 0.55862 0.91974 0.89846 0.79379 0.14606 0.10187 0.22819 1.17440 0.81405 0.75325 0.55066 0.90447 0.91471 0.78801 0.07451 0.19692 0.22685 1.17442 0.81411 0.75518 0.52644 0.89986 0.91903 0.78458 -0.01310 0.16615 0.20910 1.17441 0.81414 0.75484 0.52813 0.91657 0.90065 0.78794 0.10870 0.02624 0.22389 1.17442 0.81417 0.75621 0.52798 0.91828 0.89880 0.78294 0.13151 0.04151 0.19622 0.51530 0.28986 0.51289 0.27039 0.51597 0.27690 0.50874 0.26247 0.51102 0.28060 0.50983 0.25579 0.51675 0.25644 0.51186 0.21077 0.51108 0.30069 0.51540 0.28300 0.51653 0.26063 0.51628 0.26038 0.51522 0.24847 0.51619 0.25822 0.51580 0.26565 0.51753 0.25609 0.51618 0.25688 0.51608 0.25846 0.51620 0.25748 0.51578 0.25503 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 O 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 -0.298109 -0.101279 -0.399295 0.403621 -0.684301 -0.414972 -0.397613 -0.332096 -0.233797 -0.226918 -0.180430 -0.242881 -0.328549 0.489345 -0.386703 -0.397836 -0.235771 -0.235508 -0.242058 0.194833 0.216713 0.207125 0.228786 0.208378 0.234381 0.226812 0.277376 0.188225 0.201601 0.222841 0.223345 0.236310 0.225589 0.218546 0.226376 0.226940 0.225454 0.226321 0.229196 0.00000 1.29162507e-01 5.01639650e-01 3.74973776e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3283 1.2750 0.9531 1.6254 -101.3712 -104.5097 -114.3948 -1.8329 -5.5451 1.5272 5.3873 2.2489 -7.6362 -1.8329 -5.5451 1.5272 41.0068 -13.5319 34.7979 18.5701 -28.1443 -1.3804 -11.7296 -5.2805 4.8303 -31.7071 -9906.1416 -1433.1381 -542.5725 113.5247 -429.6931 78.0689 -25.0765 -123.7774 -13.1475 -1902.2912 -1995.3520 -322.1773 -2.5167 8.7082 54.3533 0 -772.0563098 6.373E-9 1.466E-5 4.005358,1.6719898,-5.6773478,-1.3627311,-4.1226115,1.1354155 C01 [X(C18H20O1)] 0.1291625 0.5016396 0.3749738 @ -0.000023002 -0.000024914 -0.000032346 -0.000024706 -0.000004612 0.000009891 -0.000011020 0.000010988 0.000025477 0.000027153 0.000011499 -0.000011924 -0.000012522 0.000000649 -0.000007449 -0.000013775 -0.000011325 -0.000003384 -0.000002283 -0.000007123 0.000003617 0.000075382 -0.000026339 0.000026723 0.000003831 0.000003410 0.000005344 -0.000007170 0.000004413 0.000000570 -0.000071528 0.000032317 0.000020303 0.000008241 -0.000007851 -0.000014125 0.000034736 -0.000001922 0.000000177 -0.000019253 0.000027714 -0.000005390 0.000016940 -0.000022926 -0.000000330 -0.000002618 0.000001992 0.000008284 -0.000005833 0.000009010 -0.000006591 -0.000000641 0.000007220 -0.000001275 0.000004040 0.000004002 -0.000005143 0.000002904 -0.000013921 0.000003152 -0.000000128 -0.000011619 0.000003073 -0.000006345 -0.000002801 0.000001135 -0.000001517 0.000004536 0.000007714 0.000003871 0.000001351 0.000011511 0.000000384 0.000004132 0.000010452 -0.000001034 -0.000009499 0.000000687 0.000002550 0.000004475 -0.000004648 -0.000004698 0.000003182 -0.000000499 -0.000004951 -0.000003374 0.000003133 0.000002742 -0.000006813 -0.000004069 0.000004956 0.000003652 -0.000007461 0.000014301 -0.000004123 -0.000013205 0.000003922 0.000000408 -0.000008326 -0.000002132 -0.000000461 0.000001227 0.000007579 0.000001587 -0.000006667 0.000000748 0.000003372 0.000002175 0.000001259 0.000002232 -0.000008470 -0.000000273 0.000008459 0.000004045 -0.000000109 0.000009023 -0.000007388 232.1919999999999 AuxInfo=1/0/N:5,3,19,12,17,18,9,10,11,15,16,13,6,7,8,14,4,2,1/E:(5,6)(7,8)(10,11)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3/rA:39OCCC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s4;s1;s6;s7;s8;s9s10;s11;s13;s14;s14;s15;s16;s17s18;s2;s3;s3;s5;s5;s5;s6;s7;s8;s8;s9;s10;s11;s12;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000244703 EM64L-G09RevD.01 24-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C18H20O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 232.1919999999999 0 1 AuxInfo=1/0/N:5,3,19,12,17,18,9,10,11,15,16,13,6,7,8,14,4,2,1/E:(5,6)(7,8)(10,11)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3/rA:39OCCC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s4;s1;s6;s7;s8;s9s10;s11;s13;s14;s14;s15;s16;s17s18;s2;s3;s3;s5;s5;s5;s6;s7;s8;s8;s9;s10;s11;s12;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21808.inp" -scrdir="/scratch/" chk=000244703-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000244703 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 16 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 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 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 (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| 0.000105 0.000030 0.078903 0.027773 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.663419e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1246.1346575794 230 536 230 68 68 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 39 39 39 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 0 232.1919999999999 AuxInfo=1/0/N:5,3,19,12,17,18,9,10,11,15,16,13,6,7,8,14,4,2,1/E:(5,6)(7,8)(10,11)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3/rA:39OCCC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s4;s1;s6;s7;s8;s9s10;s11;s13;s14;s14;s15;s16;s17s18;s2;s3;s3;s5;s5;s5;s6;s7;s8;s8;s9;s10;s11;s12;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.474683 0.000000 2.510468 1.557680 0.000000 2.419498 1.525799 2.563835 0.000000 3.035500 2.594444 1.541969 3.132370 0.000000 3.733636 2.541393 3.236784 1.417968 3.951237 0.000000 2.745548 2.568114 3.561865 1.415846 3.609281 2.442645 0.000000 1.474941 2.472290 3.079002 3.765278 3.736517 4.947649 4.218352 0.000000 4.863022 3.847712 4.516033 2.459389 4.953474 1.412507 2.826435 6.186395 0.000000 4.151010 3.863540 4.753460 2.454306 4.684232 2.818269 1.413937 5.619083 2.443454 0.000000 2.406876 3.729723 4.511413 4.756422 4.949504 6.023477 4.858842 1.503590 7.127775 6.173783 0.000000 5.034583 4.369434 5.148931 2.844079 5.267395 2.449115 2.454133 6.472277 1.414772 1.413888 7.196687 0.000000 3.540278 4.881639 5.401352 5.944145 5.603788 7.255775 5.944098 2.529011 8.354369 7.243455 1.362893 8.353550 0.000000 4.811151 6.214373 6.839247 7.143264 6.973468 8.472187 6.967843 3.930261 9.481142 8.163851 2.544818 9.348951 1.477127 0.000000 5.263292 6.666285 7.551024 7.406512 7.784866 8.689757 7.119185 4.586647 9.585390 8.187139 3.083894 9.365283 2.552891 1.425132 0.000000 5.961135 7.343421 7.766305 8.326598 7.744158 9.678848 8.131017 5.016776 10.705041 9.328302 3.790213 10.552140 2.496722 1.423661 2.442357 0.000000 6.643085 8.055636 8.944663 8.733949 9.117405 10.015434 8.352021 5.991528 10.848755 9.333762 4.489769 10.543760 3.836152 2.464065 1.408758 2.816024 0.000000 7.212896 8.628440 9.130999 9.530714 9.086477 10.888621 9.233741 6.331245 11.853476 10.353186 5.006210 11.614622 3.804414 2.470133 2.825641 1.411196 2.443986 0.000000 7.511730 8.947513 9.662504 9.717796 9.710031 11.046236 9.337850 6.748786 11.924725 10.361176 5.294340 11.616466 4.333148 2.856826 2.452667 2.446696 1.416701 1.413509 0.000000 2.111348 1.116112 2.176179 2.162001 3.529816 2.741220 3.355800 2.645040 4.108252 4.539937 3.894602 4.846690 5.127466 6.438400 6.807230 7.623867 8.198532 8.892237 9.151139 0.000000 3.443067 2.172103 1.107935 2.781374 2.185578 2.933902 3.968151 4.052648 4.171345 4.952803 5.509827 5.041727 6.456077 7.896283 8.564164 8.844576 9.965094 10.210844 10.721871 2.484667 0.000000 2.795578 2.182459 1.108500 3.502679 2.184285 4.182292 4.497137 2.789279 5.524280 5.765781 4.269632 6.202125 5.026311 6.501082 7.331587 7.341285 8.723665 8.735602 9.357158 2.449684 1.773175 0.000000 2.689579 2.829228 2.191844 3.473981 1.104694 4.567390 3.645699 3.274058 5.547770 4.816341 4.263070 5.655866 4.759122 6.065937 6.923136 6.773920 8.214440 8.092991 8.741803 3.824111 3.106232 2.571927 0.000000 4.026380 3.548887 2.192795 4.146463 1.105113 4.786953 4.674566 4.492493 5.759069 5.665496 5.729328 6.148697 6.233364 7.615396 8.550700 8.245643 9.866881 9.607319 10.350796 4.353390 2.551078 2.498459 1.791880 0.000000 3.446431 2.890920 2.196663 2.848647 1.104310 3.530637 3.105587 4.457221 4.278526 3.933531 5.576856 4.454047 6.311758 7.611089 8.301203 8.437132 9.608171 9.729650 10.265377 3.897066 2.527221 3.107547 1.782160 1.788970 0.000000 4.122982 2.737531 3.181417 2.182532 4.187718 1.097915 3.439164 5.105655 2.174780 3.916137 6.317835 3.440790 7.555534 8.839854 9.118856 10.033445 10.477710 11.286507 11.493271 2.594406 2.600751 3.966245 4.934323 4.873438 3.959188 0.000000 2.346790 2.761263 3.732446 2.164875 3.586224 3.427666 1.093397 3.745312 3.919669 2.188033 4.150786 3.450002 5.112907 6.056912 6.233618 7.175553 7.437143 8.246846 8.367844 3.639884 4.397032 4.520398 3.288288 4.666078 3.258280 4.334637 0.000000 2.114970 2.581952 3.239610 3.953266 4.273508 4.908361 4.679847 1.115894 6.220073 6.040426 2.163094 6.705889 3.221616 4.537525 5.074008 5.652110 6.463249 6.930504 7.283340 2.265932 4.009029 2.806693 4.052775 4.970557 5.006394 4.858182 4.418205 0.000000 2.140847 2.902349 2.922954 4.284554 3.355327 5.439576 4.770818 1.110591 6.712396 6.182147 2.164357 7.031840 2.660501 4.137290 5.074669 4.965564 6.436621 6.355173 6.991383 3.214851 3.946780 2.384791 2.828361 3.893025 4.261417 5.532196 4.278231 1.801557 0.000000 5.844686 4.717452 5.259201 3.449609 5.770786 2.176773 3.922469 7.103231 1.096064 3.438846 8.098715 2.181194 9.348646 10.495447 10.586707 11.731657 11.853388 12.890059 12.951734 4.827246 4.724224 6.226616 6.469919 6.470085 5.097156 2.499546 5.015646 7.030388 7.612629 0.000000 4.771002 4.741983 5.619942 3.444266 5.355992 3.914421 2.175950 6.210475 3.437973 1.096166 6.561224 2.178704 7.523902 8.297514 8.241268 9.413419 9.282387 10.341015 10.286651 5.474017 5.916801 6.605787 5.327129 6.321215 4.575538 5.012282 2.519688 6.748432 6.768649 4.346797 0.000000 2.668467 3.946500 5.028668 4.725459 5.556894 5.940474 4.713751 2.202667 6.932509 5.913582 1.097858 6.925718 2.150089 2.839401 2.834789 4.237300 4.204662 5.258171 5.251004 4.005386 5.948685 4.940766 4.937972 6.446350 6.033539 6.303633 4.044184 2.600661 3.114448 7.893853 6.250181 0.000000 6.097014 5.465357 6.206323 3.940035 6.243607 3.443048 3.447828 7.542106 2.182181 2.182798 8.206189 1.095958 9.346951 10.282264 10.230715 11.482298 11.353883 12.497222 12.443771 5.920961 6.046417 7.272222 6.632435 7.076726 5.355670 4.345888 4.358680 7.783856 8.108275 2.515264 2.513870 7.883526 0.000000 3.827985 5.040888 5.235653 6.222831 5.308860 7.519644 6.314023 2.723965 8.677873 7.656191 2.112913 8.741965 1.101367 2.185103 3.495379 2.641548 4.649145 4.051486 4.878999 5.354437 6.298541 4.728459 4.444353 5.765870 6.130684 7.754504 5.505460 3.447100 2.383674 9.658716 7.977331 3.105200 9.760190 0.000000 4.765150 6.105140 7.163323 6.735883 7.524344 7.956541 6.458903 4.252201 8.804008 7.476501 2.804600 8.594888 2.794649 2.188258 1.095596 3.440991 2.166819 3.921153 3.439431 6.173349 8.117650 7.037185 6.754289 8.380516 7.965625 8.396910 5.655098 4.640690 4.952953 9.778157 7.563824 2.188775 9.442111 3.872470 0.000000 6.041090 7.346153 7.546925 8.422421 7.433498 9.768051 8.306712 5.029578 10.849331 9.554286 4.051516 10.757703 2.688944 2.179239 3.437266 1.097414 3.913437 2.175010 3.439167 7.674534 8.621547 7.039573 6.463484 7.801021 8.201072 10.071805 7.369051 5.694886 4.735975 11.867344 9.688636 4.729583 11.717379 2.361320 4.350447 0.000000 7.192750 8.568222 9.587641 9.123401 9.818094 10.350438 8.684935 6.658638 11.096892 9.560860 5.165392 10.739939 4.721499 3.453573 2.171835 3.912003 1.095981 3.437468 2.179879 8.660519 10.571310 9.433939 8.952182 10.632008 10.236965 10.842892 7.813983 7.060975 7.226509 12.077031 9.458535 4.673316 11.489621 5.620225 2.488174 5.009416 0.000000 8.105920 9.503844 9.890149 10.441462 9.761951 11.810442 10.144879 7.191654 12.790349 11.269901 5.946231 12.547543 4.671860 3.458693 3.921398 2.175621 3.439590 1.095768 2.179716 9.798067 10.975453 9.448606 8.748336 10.195347 10.434083 12.196748 9.141588 7.805223 7.092505 13.832908 11.239381 6.287141 13.431285 4.722204 5.016920 2.501061 4.346405 0.000000 8.573701 10.013369 10.749745 10.742150 10.776165 12.066170 10.311417 7.836698 12.905744 11.281315 6.373349 12.548787 5.428711 3.952435 3.444644 3.441445 2.184070 2.182436 1.095613 10.211546 11.809210 10.452584 9.795351 11.415976 11.309425 12.533644 9.333717 8.355608 8.086555 13.933046 11.148748 6.274704 13.340898 5.953189 4.341120 4.346023 2.513058 2.516121 0.000000 C18H20O 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 0 232.1919999999999 AuxInfo=1/0/N:5,3,19,12,17,18,9,10,11,15,16,13,6,7,8,14,4,2,1/E:(5,6)(7,8)(10,11)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,17.3/rA:39OCCC3CC3C3CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s3;s4;s4;s1;s6;s7;s8;s9s10;s11;s13;s14;s14;s15;s16;s17s18;s2;s3;s3;s5;s5;s5;s6;s7;s8;s8;s9;s10;s11;s12;s13;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8292905 0.1224098 0.1129546 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= 11935 NPrTT= 60490 LenC2= 9906 LenP2D= 31337. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 9.98D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 218 218 218 218 218 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -771.752789880381 -771.862780176794 -0.109990296412 -772.045150501829 -0.182370325035 -772.047983597698 -0.002833095868 -772.056019019923 -0.008035422225 -772.056284915808 -0.000265895885 -772.056318327844 -0.000033412037 -772.056324551465 -0.000006223620 -772.056286835013 0.000037716452 -772.056286796896 0.000000038116 -772.056287093601 -0.000000296705 -772.056287178048 -0.000000084447 -772.056287187147 -0.000000009099 -772.056287187753 -0.000000000605 -772.056287187816 -0.000000000063 -772.056287187831 -0.000000000015 -772.056287188 16 7.678969659921e+02 -4.286298616553e+03 1.500210705794e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206447. IVT= 180472 IEndB= 180472 NGot= 939524096 MDV= 586480730 LenX= 586480730 LenY= 586427389 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= 26565 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523472 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359037506. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.10D-14 1.00D-09 XBig12= 5.91D+02 1.53D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.10D-14 1.00D-09 XBig12= 1.21D+02 2.01D+00. 117 vectors produced by pass 2 Test12= 1.10D-14 1.00D-09 XBig12= 4.03D-01 5.48D-02. 117 vectors produced by pass 3 Test12= 1.10D-14 1.00D-09 XBig12= 8.25D-05 7.34D-04. 71 vectors produced by pass 4 Test12= 1.10D-14 1.00D-09 XBig12= 1.77D-08 1.46D-05. 3 vectors produced by pass 5 Test12= 1.10D-14 1.00D-09 XBig12= 1.47D-12 7.45D-08. 2 vectors produced by pass 6 Test12= 1.10D-14 1.00D-09 XBig12= 9.39D-16 2.34D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 544 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 204.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 299.031 1.779 184.093 -30.421 -3.198 131.501 498.769 2.493 341.457 -87.090 -12.262 241.978 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2712.400S 2018-01-24T04:43:11.000+01:00 -18.75967 -9.95207 -9.94839 -9.91889 -9.91007 -9.90817 -9.90808 -9.90793 -9.90760 -9.90685 -9.90632 -9.90592 -9.90145 -9.90058 -9.89947 -9.89880 -9.89664 -9.89302 -9.87590 -0.92937 -0.78030 -0.77159 -0.73070 -0.71112 -0.67766 -0.67488 -0.66843 -0.66608 -0.61950 -0.59323 -0.55585 -0.54574 -0.53680 -0.53437 -0.50254 -0.49948 -0.46646 -0.45664 -0.43641 -0.42441 -0.41583 -0.41261 -0.39836 -0.39267 -0.39029 -0.38079 -0.37523 -0.36955 -0.36739 -0.36406 -0.34387 -0.33344 -0.32662 -0.32086 -0.31775 -0.30701 -0.30319 -0.30066 -0.29662 -0.29425 -0.28350 -0.26788 -0.25819 -0.22777 -0.22030 -0.21436 -0.20620 -0.19697 -0.06934 -0.03824 -0.03275 -0.02906 0.00984 0.06998 0.08165 0.09246 0.09751 0.10248 0.10465 0.10592 0.10742 0.11487 0.12382 0.13085 0.13205 0.13494 0.13893 0.14649 0.14879 0.15255 0.16011 0.16786 0.17168 0.17317 0.18038 0.18911 0.19723 0.20584 0.20748 0.21600 0.22170 0.22376 0.22729 0.23773 0.24874 0.25494 0.25971 0.26493 0.26943 0.27779 0.27920 0.28407 0.28838 0.29446 0.30455 0.30504 0.31449 0.31796 0.32457 0.33268 0.34286 0.34741 0.34893 0.35410 0.35917 0.36466 0.36618 0.36948 0.37281 0.37540 0.38812 0.38902 0.39615 0.40121 0.40502 0.41285 0.41497 0.41675 0.42420 0.42978 0.43442 0.43957 0.45340 0.45573 0.45707 0.46429 0.48072 0.48672 0.49637 0.50493 0.51280 0.52621 0.55236 0.55383 0.56269 0.57177 0.58746 0.60048 0.61534 0.62734 0.63551 0.64414 0.65422 0.66439 0.67016 0.69898 0.73265 0.73479 0.75107 0.77229 0.81270 0.86474 0.86891 0.89816 0.90466 0.91430 0.92158 0.92573 0.93329 0.95058 0.95495 0.96753 0.97198 1.00379 1.03133 1.04160 1.04700 1.05862 1.06488 1.08056 1.10584 1.10915 1.11456 1.12354 1.13280 1.16653 1.17132 1.18345 1.20107 1.23846 1.26582 1.28491 1.30139 1.31662 1.34150 1.37054 1.38337 1.43959 1.48217 1.51006 1.79818 22.29230 22.34013 22.47558 22.52012 22.54289 22.55317 22.56296 22.57691 22.59914 22.63197 22.65124 22.65719 22.67435 22.69047 22.69223 22.74865 22.77750 22.78621 41.56283 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 O 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 -0.298052 -0.101510 -0.399233 0.403807 -0.684285 -0.415033 -0.397673 -0.332146 -0.233759 -0.226956 -0.180416 -0.242892 -0.328518 0.489371 -0.386706 -0.397861 -0.235747 -0.235463 -0.242106 0.194867 0.216703 0.207150 0.228792 0.208366 0.234374 0.226834 0.277384 0.188252 0.201616 0.222828 0.223351 0.236278 0.225587 0.218522 0.226383 0.226930 0.225441 0.226299 0.229221 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 O C C C C C C C C C C C C C C C C C C -0.298052 0.093357 0.024621 0.403807 -0.012753 -0.188199 -0.120289 0.057722 -0.010931 -0.003605 0.055862 -0.017305 -0.109996 0.489371 -0.160323 -0.170931 -0.010306 -0.009164 -0.012886 0.00000 -1.24859400e-01 5.28167432e-01 -3.38299116e-01 2.99030512e+02 1.77924396e+00 1.84093301e+02 -3.04206388e+01 -3.19839491e+00 1.31500745e+02 -14.1714 -3.3057 -0.0007 -0.0006 -0.0003 5.0103 19.2311 25.4203 28.0010 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.5996 25.1299 27.9906 38.9807 64.5693 80.6440 87.5336 128.4071 153.2957 156.9413 196.1015 211.2314 241.0409 255.0635 290.9582 323.2863 378.4148 393.8376 402.6386 403.4939 452.5725 496.4235 531.4126 558.4001 612.8303 616.5709 618.3437 648.8373 696.7551 706.2970 751.1733 757.5265 768.7422 814.5330 821.9965 839.5200 851.5479 856.5968 872.2200 914.3005 923.0787 926.5507 976.2753 978.4756 979.8713 984.2933 988.4179 990.1362 996.5312 997.4278 998.8013 1025.5891 1027.9460 1052.3241 1074.0151 1078.8393 1080.6876 1102.4781 1118.7700 1170.7536 1172.5245 1184.7385 1189.2143 1194.2150 1205.9098 1224.8727 1250.6257 1262.7503 1284.1714 1298.6952 1308.4493 1326.7308 1337.8555 1350.1696 1373.1625 1385.4938 1388.5317 1390.7942 1436.3549 1441.1617 1462.7458 1468.8747 1472.2090 1483.1727 1486.1187 1489.8933 1585.0903 1592.8775 1612.9095 1614.9974 1670.8265 2899.7632 2901.3911 2974.2626 2981.0495 2987.9439 3026.8815 3076.2297 3081.8189 3087.8071 3108.7936 3116.8252 3121.1100 3123.9138 3126.3917 3137.6266 3138.5963 3149.3905 3156.2771 3165.0962 3174.4477 3.6752 4.2056 4.8626 3.7247 3.2929 3.2266 3.8897 3.2702 2.8330 1.8798 2.8025 1.8466 3.3012 2.9774 3.3435 3.3109 3.3897 4.1871 2.8802 2.7913 3.4088 2.9167 3.4072 3.9436 5.0175 6.3780 5.2260 4.1410 1.7455 1.7987 2.1008 1.5768 1.5311 3.0588 2.6827 1.7180 1.4146 1.2493 2.4062 2.6708 1.5031 1.4897 1.3657 1.3683 1.3206 2.2814 5.3690 5.0867 1.6410 1.3425 1.7360 2.2354 2.1165 1.7800 2.7566 1.7558 1.7187 1.8544 2.4136 1.0537 1.0607 1.1110 1.1208 1.1082 1.9226 2.0492 1.2182 1.4047 1.3591 1.4160 1.4522 1.2909 1.2773 1.4416 1.9597 6.2159 1.4939 2.2190 2.1746 2.2697 1.0869 1.0437 1.0883 2.2850 2.3179 1.0580 5.7950 6.2179 6.0092 6.1030 6.1245 1.0627 1.0806 1.0922 1.0626 1.0386 1.1006 1.0901 1.0999 1.1002 1.0871 1.0873 1.0893 1.0868 1.0862 1.0931 1.0912 1.0959 1.0985 1.1015 1.0960 0.0007 0.0016 0.0022 0.0033 0.0081 0.0124 0.0176 0.0318 0.0392 0.0273 0.0635 0.0485 0.1130 0.1141 0.1668 0.2039 0.2860 0.3826 0.2751 0.2677 0.4114 0.4235 0.5669 0.7245 1.1103 1.4286 1.1773 1.0271 0.4993 0.5287 0.6984 0.5331 0.5331 1.1957 1.0680 0.7134 0.6044 0.5401 1.0785 1.3154 0.7546 0.7535 0.7669 0.7719 0.7470 1.3022 3.0904 2.9382 0.9601 0.7869 1.0204 1.3853 1.3177 1.1614 1.8734 1.2040 1.1826 1.3280 1.7799 0.8509 0.8592 0.9188 0.9339 0.9311 1.6473 1.8114 1.1226 1.3197 1.3206 1.4071 1.4649 1.3387 1.3470 1.5484 2.1771 7.0301 1.6970 2.5289 2.6433 2.7774 1.3701 1.3268 1.3898 2.9616 3.0162 1.3837 8.5785 9.2952 9.2106 9.3786 10.0736 5.2650 5.3596 5.6927 5.5639 5.4633 5.9413 6.0781 6.1547 6.1804 6.1903 6.2235 6.2519 6.2486 6.2551 6.3404 6.3332 6.4042 6.4479 6.5015 6.5073 0.0090 0.1729 0.0637 0.5204 1.0702 0.8371 1.3609 0.3446 2.7910 0.5227 0.3995 1.1231 3.3633 6.0485 0.5714 0.9582 0.7366 0.5332 0.1370 0.0217 4.0366 9.2623 6.1851 8.7841 1.1994 0.1154 0.9880 9.8282 44.7591 55.2373 45.7498 25.1736 44.0709 2.1796 1.9520 2.6072 1.0133 0.2071 4.5301 21.1491 0.6331 2.6574 3.0789 6.5747 120.9614 34.0734 27.3446 8.4960 49.7971 3.2764 41.0335 7.3195 4.0296 41.9153 17.7324 6.7471 7.7193 57.2472 8.4279 0.4043 0.4760 5.1904 11.7857 16.5382 1.2457 1.0363 1.5950 4.3430 17.7471 14.5552 30.1103 22.3992 5.7638 6.8571 9.6197 5.1203 12.7603 12.7821 11.8547 8.0739 16.0992 6.7395 0.7683 15.6839 18.0604 9.9392 2.2394 1.6512 5.1844 6.7867 4.1963 36.0879 66.8200 43.1727 47.5172 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