Gaussian 09 GINC-KIMIK2073 CBGUSER 000089479 EM64L-G09RevD.01 17-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 200.14859999999993 0 1 AuxInfo=1/0/N:14,15,16,12,11,9,10,8,7,3,13,5,6,4,2,1/E:(1,2)/CRV:11.3,15.1/rA:38OO1CCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;;s3s6;s4;s4;s6s8;s5;s9s11;s1s2s6;s5;s5;s6;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27083.inp" -scrdir="/scratch/" chk=000089479.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000089479 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 3 3 3 3 4 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 14 14 14 15 15 15 16 16 16 4 13 13 4 5 7 17 8 9 11 14 15 7 10 13 16 18 19 10 20 21 12 22 23 24 25 12 26 27 28 29 30 31 32 33 34 35 36 37 38 1.4499 1.371 1.2237 1.5529 1.568 1.5477 1.1013 1.5436 1.532 1.5497 1.5452 1.5457 1.5412 1.5367 1.5274 1.5276 1.098 1.0935 1.5306 1.0964 1.0975 1.524 1.097 1.0977 1.0974 1.0969 1.5264 1.0984 1.0975 1.0965 1.0954 1.0937 1.097 1.0919 1.0959 1.0961 1.0951 1.0959 1.0953 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 4 4 4 4 5 5 7 1 1 1 3 3 8 3 3 3 11 11 14 7 7 7 10 10 13 3 3 3 6 6 18 4 4 4 10 10 20 4 4 4 12 12 22 6 6 6 8 8 24 5 5 5 12 12 26 9 9 9 11 11 28 1 1 2 5 5 5 30 30 31 5 5 5 33 33 34 6 6 6 36 36 37 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 13 5 7 17 7 17 17 3 8 9 8 9 9 11 14 15 14 15 15 10 13 16 13 16 16 6 18 19 18 19 19 10 20 21 20 21 21 12 22 23 22 23 23 8 24 25 24 25 25 12 26 27 26 27 27 11 28 29 28 29 29 2 6 6 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 115.4077 114.5397 108.238 106.2687 114.43 105.9744 106.7725 108.6931 106.5404 109.1814 109.8859 112.6251 109.7224 108.868 114.5188 109.2313 108.8414 107.9045 107.2814 110.1035 106.7374 110.8609 106.56 110.7954 111.622 110.176 108.9074 112.2475 109.8918 109.8012 105.7098 109.6524 111.2173 110.1016 110.1645 108.5267 107.1122 113.0562 110.0407 109.6454 108.3357 108.4264 107.1482 109.613 110.7345 110.7239 109.2375 109.777 106.7047 113.1067 109.5418 110.2993 108.4913 109.0084 106.1406 111.2959 109.1201 110.134 109.1831 110.6561 106.3102 122.815 111.9194 125.2655 112.3673 110.4745 112.917 106.3923 107.6245 106.691 111.2626 111.0923 111.6627 107.4645 107.6836 107.4715 111.2232 111.1683 111.2167 107.9208 107.2223 107.9128 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 13 13 13 4 4 5 5 5 7 7 7 17 17 17 4 4 4 7 7 7 17 17 17 4 4 4 5 5 5 17 17 17 1 1 1 3 3 3 9 9 9 1 1 1 3 3 3 8 8 8 3 3 3 14 14 14 15 15 15 3 3 3 11 11 11 15 15 15 3 3 3 11 11 11 14 14 14 10 10 10 13 13 13 16 16 16 7 7 7 13 13 13 16 16 16 7 7 10 10 16 16 7 7 7 10 10 10 13 13 13 4 4 4 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 26 26 26 27 27 27 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 4 4 4 13 13 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 3 8 9 2 6 1 8 9 1 8 9 1 8 9 11 14 15 11 14 15 11 14 15 6 18 19 6 18 19 6 18 19 10 20 21 10 20 21 10 20 21 12 22 23 12 22 23 12 22 23 12 26 27 12 26 27 12 26 27 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 3 18 19 3 18 19 3 18 19 8 24 25 8 24 25 8 24 25 1 2 1 2 1 2 36 37 38 36 37 38 36 37 38 6 24 25 6 24 25 6 24 25 11 28 29 11 28 29 11 28 29 9 28 29 9 28 29 9 28 29 -58.5826 59.7815 178.2082 179.1919 -0.7243 -73.2371 170.5321 47.8801 55.7496 -60.4812 176.8668 170.1224 53.8916 -68.7604 -49.6891 72.3837 -167.2901 -175.5109 -53.4382 66.8881 67.1204 -170.8069 -50.4806 1.2712 121.8699 -121.4289 130.3196 -109.0817 7.6195 -112.7692 7.8295 124.5307 -57.5747 -179.6676 61.7648 60.0034 -62.0896 179.3428 -175.6458 62.2612 -56.3063 71.7246 -49.5535 -167.1642 -49.1136 -170.3916 71.9976 -171.8573 66.8647 -50.7461 54.7591 -66.3952 177.1295 -70.6918 168.1539 51.6786 173.1977 52.0434 -64.4319 64.1885 -177.1655 -57.7789 -173.7242 -55.0782 64.3084 -57.2141 61.4319 -179.1815 56.3574 176.0439 -63.9926 -61.8484 57.8381 177.8017 -178.974 -59.2875 60.676 58.7754 -61.2301 -177.0991 -56.5025 -176.508 67.623 -178.2635 61.731 -54.138 -59.7828 179.6269 61.4736 55.6072 -64.9831 176.8636 177.2177 56.6274 -61.5259 59.116 -120.7977 -58.5215 121.5648 -179.6054 0.4808 178.5357 -61.1758 59.0982 -58.9042 61.3844 -178.3417 59.6826 179.9711 -59.7549 0.4583 121.9532 -121.3673 123.1777 -115.3274 1.3521 -119.8442 1.6508 118.3302 54.108 174.6649 -68.9962 176.3446 -63.0985 53.2404 -67.6908 52.8661 169.205 -58.0662 -178.5861 64.7386 63.6801 -56.8398 -173.5152 178.8461 58.3262 -58.3492 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 228 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 38 38 38 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= 9870 NPrTT= 49230 LenC2= 9456 LenP2D= 32097. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 8.96D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00233 0.00235 0.00378 0.00401 0.00513 0.00623 0.00742 0.01301 0.01522 0.01969 0.02025 0.02632 0.03083 0.03230 0.03593 0.03688 0.04128 0.04205 0.04417 0.04692 0.04759 0.04785 0.04920 0.04960 0.05039 0.05156 0.05270 0.05331 0.05351 0.05469 0.05479 0.05568 0.05586 0.05598 0.05691 0.06196 0.06690 0.07327 0.07756 0.07905 0.08025 0.08070 0.08097 0.08341 0.08432 0.08545 0.08998 0.09344 0.09590 0.10763 0.11457 0.11837 0.12429 0.13488 0.14845 0.15819 0.15983 0.16000 0.16000 0.16008 0.16012 0.16042 0.16057 0.16288 0.17144 0.18304 0.19012 0.19405 0.22231 0.24529 0.24706 0.25514 0.26574 0.26878 0.27178 0.27438 0.28100 0.28205 0.28482 0.28901 0.29144 0.29896 0.30131 0.32340 0.33560 0.33854 0.33908 0.33928 0.33966 0.33977 0.34015 0.34023 0.34057 0.34069 0.34093 0.34099 0.34137 0.34141 0.34147 0.34189 0.34243 0.34272 0.34411 0.34455 0.34699 0.35260 0.41853 0.91824 RFO step: Lambda=-6.75094368D-07. 1 2 3 0.00145621 0.00000110 0.00000000 0.00000088 0.00000061 0.00000061 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 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 2.86834 2.66204 2.35632 2.94854 2.97661 2.95648 2.09977 2.92849 2.90128 2.94931 2.93723 2.93519 2.95778 2.95660 2.90132 2.90261 2.09090 2.08665 2.94079 2.08922 2.08802 2.91273 2.09003 2.09614 2.08797 2.09077 2.91727 2.10062 2.09338 2.09143 2.08837 2.08911 2.09103 2.08131 2.09247 2.09083 2.09011 2.08598 2.08962 2.08602 1.98865 2.00768 1.88727 1.82549 2.00210 1.83464 1.89473 1.89121 1.85232 1.84405 1.92516 1.99102 1.95196 1.89137 1.98835 1.88679 1.90888 1.89321 1.89319 1.87322 1.87591 1.95216 1.86516 1.95449 1.93842 1.94703 1.93669 1.93736 1.87632 1.90136 1.86197 1.92425 1.90042 1.88692 1.94397 1.93553 1.87094 1.97610 1.89145 1.87848 1.93520 1.90833 1.87052 1.91837 1.91236 1.88122 1.93773 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0.00035 0.00072 0.00092 0.00075 0.00060 0.00080 0.00063 -0.00076 -0.00042 -0.00070 -0.00069 -0.00034 -0.00063 -0.00078 -0.00043 -0.00072 0.00178 0.00165 0.00167 0.00193 0.00180 0.00182 0.00153 0.00140 0.00142 2.86826 2.66134 2.35629 2.94817 2.97614 2.95675 2.09981 2.92849 2.90117 2.94954 2.93716 2.93512 2.95749 2.95631 2.90193 2.90262 2.09099 2.08678 2.94110 2.08926 2.08815 2.91274 2.09007 2.09616 2.08811 2.09083 2.91747 2.10066 2.09346 2.09155 2.08839 2.08912 2.09118 2.08147 2.09256 2.09089 2.09019 2.08604 2.08972 2.08608 1.98882 2.00719 1.88723 1.82603 2.00126 1.83524 1.89518 1.89087 1.85242 1.84420 1.92545 1.99085 1.95192 1.89167 1.98752 1.88654 1.90938 1.89360 1.89311 1.87341 1.87571 1.95218 1.86518 1.95448 1.93839 1.94701 1.93673 1.93702 1.87688 1.90112 1.86201 1.92423 1.90080 1.88675 1.94384 1.93545 1.87095 1.97626 1.89157 1.87843 1.93493 1.90830 1.87060 1.91826 1.91261 1.88138 1.93766 1.94316 1.86927 1.97301 1.90149 1.89933 1.90141 1.92434 1.86080 1.93036 1.91021 1.91237 1.91980 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-2.14269 -1.00448 2.13416 -3.14088 -0.00224 3.13252 -1.04942 1.05151 -1.04683 1.05441 -3.12785 1.03693 3.13817 -1.04409 0.02428 2.14319 -2.05907 2.13643 -2.02784 0.05308 -2.06474 0.05418 2.13510 0.92599 3.04381 -1.20104 3.05633 -1.10904 0.92930 -1.16824 0.94958 2.98791 -1.03993 3.13111 1.07904 1.07662 -1.03553 -3.08759 3.11298 1.00083 -1.05123 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000206 0.000033 0.008067 0.001457 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.141832e-06 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 3 3 3 3 4 4 5 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 14 14 14 15 15 15 16 16 16 4 13 13 4 5 7 17 8 9 11 14 15 7 10 13 16 18 19 10 20 21 12 22 23 24 25 12 26 27 28 29 30 31 32 33 34 35 36 37 38 1.5179 1.4087 1.2469 1.5603 1.5752 1.5645 1.1111 1.5497 1.5353 1.5607 1.5543 1.5532 1.5652 1.5646 1.5353 1.536 1.1065 1.1042 1.5562 1.1056 1.1049 1.5413 1.106 1.1092 1.1049 1.1064 1.5438 1.1116 1.1078 1.1067 1.1051 1.1055 1.1065 1.1014 1.1073 1.1064 1.106 1.1039 1.1058 1.1039 -DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 4 4 4 4 5 5 7 1 1 1 3 3 8 3 3 3 11 11 14 7 7 7 10 10 13 3 3 3 6 6 18 4 4 4 10 10 20 4 4 4 12 12 22 6 6 6 8 8 24 5 5 5 12 12 26 9 9 9 11 11 28 1 1 2 5 5 5 30 30 31 5 5 5 33 33 34 6 6 6 36 36 37 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 13 5 7 17 7 17 17 3 8 9 8 9 9 11 14 15 14 15 15 10 13 16 13 16 16 6 18 19 18 19 19 10 20 21 20 21 21 12 22 23 22 23 23 8 24 25 24 25 25 12 26 27 26 27 27 11 28 29 28 29 29 2 6 6 30 31 32 31 32 32 33 34 35 34 35 35 36 37 38 37 38 38 113.9412 115.0314 108.1329 104.5931 114.7118 105.1171 108.56 108.3584 106.1302 105.6563 110.3036 114.077 111.839 108.3673 113.9238 108.1051 109.3706 108.473 108.4715 107.3274 107.4818 111.8506 106.8659 111.9838 111.0631 111.5566 110.964 111.0028 107.5051 108.94 106.6831 110.2517 108.8858 108.1124 111.3811 110.8975 107.1967 113.2222 108.3719 107.629 110.8789 109.3393 107.1731 109.9147 109.5701 107.7861 111.0239 111.348 107.1 113.0293 108.9402 108.817 108.9582 110.2631 106.6246 110.591 109.4541 109.5795 109.9823 110.3568 106.7982 119.755 113.0424 127.2023 111.9369 109.3176 112.5628 106.9471 107.4986 108.3618 111.2269 110.5014 111.7588 107.7973 107.943 107.44 111.0503 110.2532 111.0504 108.5805 107.2358 108.5669 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 13 13 13 4 4 5 5 5 7 7 7 17 17 17 4 4 4 7 7 7 17 17 17 4 4 4 5 5 5 17 17 17 1 1 1 3 3 3 9 9 9 1 1 1 3 3 3 8 8 8 3 3 3 14 14 14 15 15 15 3 3 3 11 11 11 15 15 15 3 3 3 11 11 11 14 14 14 10 10 10 13 13 13 16 16 16 7 7 7 13 13 13 16 16 16 7 7 10 10 16 16 7 7 7 10 10 10 13 13 13 4 4 4 20 20 20 21 21 21 4 4 4 22 22 22 23 23 23 5 5 5 26 26 26 27 27 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 4 4 4 13 13 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 3 8 9 2 6 1 8 9 1 8 9 1 8 9 11 14 15 11 14 15 11 14 15 6 18 19 6 18 19 6 18 19 10 20 21 10 20 21 10 20 21 12 22 23 12 22 23 12 22 23 12 26 27 12 26 27 12 26 27 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 3 18 19 3 18 19 3 18 19 8 24 25 8 24 25 8 24 25 1 2 1 2 1 2 36 37 38 36 37 38 36 37 38 6 24 25 6 24 25 6 24 25 11 28 29 11 28 29 11 28 29 9 28 29 9 28 29 9 28 -58.5722 59.8886 178.7844 179.1592 -1.0391 -72.155 172.0667 45.2138 57.5197 -58.2586 174.8885 173.0735 57.2952 -69.5577 -48.6813 73.2989 -166.0564 -175.0523 -53.0721 67.5727 65.7868 -172.233 -51.5882 -2.0117 117.8362 -123.7131 127.8411 -112.311 6.1397 -114.9426 4.9053 123.356 -57.8593 179.6664 63.5202 59.3079 -63.1664 -179.3126 -172.6023 64.9235 -51.2228 72.4832 -50.9619 -166.5555 -46.431 -169.8761 74.5303 -172.483 64.0719 -51.5217 56.3515 -64.9197 179.2001 -68.3751 170.3537 54.4736 173.4904 52.2193 -63.6609 63.1947 -178.5002 -58.0276 -175.3803 -57.0752 63.3975 -57.2448 61.0603 -178.4671 58.8895 178.5791 -61.8328 -58.4174 61.2722 -179.1397 -177.1214 -57.4318 62.1562 60.633 -61.2352 -176.4795 -54.0064 -175.8745 68.8811 -176.1646 61.9673 -53.277 -59.7933 177.9468 61.7296 55.2571 -67.0028 176.78 177.0862 54.8263 -61.3909 57.4176 -122.7985 -57.529 122.2549 -179.9365 -0.1526 179.4875 -60.1192 60.2571 -59.9866 60.4067 -179.217 59.4039 179.7972 -59.8265 1.372 122.7656 -117.9966 122.367 -116.2395 2.9984 -118.3354 3.0582 122.296 53.0987 174.4214 -68.7744 175.1538 -63.5236 53.2807 -66.891 54.4316 171.2359 -59.6859 179.3045 61.7289 61.5751 -59.4345 -177.0101 178.2729 57.2632 -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|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 0 200.14859999999993 AuxInfo=1/0/N:14,15,16,12,11,9,10,8,7,3,13,5,6,4,2,1/E:(1,2)/CRV:11.3,15.1/rA:38OO1CCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;;s3s6;s4;s4;s6s8;s5;s9s11;s1s2s6;s5;s5;s6;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.279377 0.000000 2.440717 3.999099 0.000000 1.449904 3.538669 1.552934 0.000000 3.148592 4.628491 1.568010 2.625432 0.000000 2.403391 2.447191 2.532974 2.565624 3.774120 0.000000 2.834528 3.443401 1.547689 2.512238 2.619417 1.541180 0.000000 2.399813 3.964838 2.534739 1.543565 3.959101 2.506689 2.954780 0.000000 2.430812 4.709818 2.566918 1.531993 3.021985 4.094844 3.900102 2.515077 0.000000 2.822684 3.442084 2.965798 2.512896 4.475342 1.536727 2.522868 1.530645 3.864652 0.000000 3.675891 5.575290 2.536132 2.971916 1.549725 4.907500 3.949225 4.338887 2.518320 5.281653 0.000000 3.069904 5.192577 2.970186 2.549143 2.566737 4.905669 4.396448 3.890032 1.523956 5.060322 1.526385 0.000000 1.371037 1.223687 2.868621 2.384907 3.727303 1.527428 2.462546 2.831445 3.697122 2.456131 4.659276 4.333887 0.000000 3.114299 4.025675 2.618660 3.304040 1.545229 3.978087 3.117820 4.731573 3.792514 5.028945 2.517161 3.124532 3.493676 0.000000 4.574370 5.773135 2.538605 3.944350 1.545710 4.605309 3.143961 5.039959 4.375233 5.358900 2.502745 3.888497 4.908393 2.489180 0.000000 3.744032 2.828339 3.892586 4.092124 4.990044 1.527560 2.526929 3.867069 5.619427 2.522262 6.279670 6.377585 2.527051 4.982876 5.567693 0.000000 3.357972 4.985486 1.101324 2.140738 2.149901 3.182957 2.142896 2.666707 2.835612 3.224315 2.773415 3.359960 3.807265 3.514026 2.636274 4.465107 0.000000 3.826090 4.390318 2.168501 3.253024 3.255690 2.175433 1.098041 3.346496 4.564300 2.771735 4.533637 5.138630 3.430025 3.994254 3.352842 2.784425 2.225956 0.000000 3.277816 3.441040 2.207433 3.278422 2.647897 2.170932 1.093550 3.960484 4.571826 3.472707 4.157769 4.765701 2.753517 2.699920 2.954962 2.721270 2.922765 1.746938 0.000000 3.369690 5.011508 2.806029 2.193082 4.218676 3.265431 3.377709 1.096391 2.791205 2.168396 4.451687 4.164871 3.843728 5.271424 5.084182 4.543408 2.480984 3.470539 4.447297 0.000000 2.661581 4.154650 3.493171 2.179795 4.785227 3.227153 3.941436 1.097486 2.726807 2.148229 4.964612 4.196868 3.199689 5.415396 5.994767 4.478549 3.685220 4.403494 4.885157 1.764840 0.000000 2.605974 4.774232 3.508038 2.168442 3.997449 4.546691 4.671212 2.809931 1.096967 4.176892 3.454760 2.139527 3.913492 4.519224 5.419569 6.025580 3.846889 5.393723 5.344153 3.225986 2.574412 0.000000 3.369992 5.615406 2.906846 2.163959 3.462284 4.614781 4.294424 2.672977 1.097708 4.130064 2.804404 2.141247 4.517151 4.538693 4.559091 6.128002 2.741205 4.728113 5.082077 2.496255 2.933825 1.765891 0.000000 3.237215 3.437707 3.968194 3.255063 5.422432 2.181725 3.485050 2.157325 4.486918 1.097402 6.168762 5.753050 2.738318 5.813298 6.394533 2.751213 4.289642 3.776113 4.321755 2.863354 2.241148 4.552159 4.811546 0.000000 3.819916 4.393760 3.357596 3.256017 4.908141 2.181250 2.784636 2.163886 4.533584 1.096947 5.756913 5.729515 3.430243 5.648648 5.525706 2.789646 3.303443 2.581932 3.769398 2.279883 2.869282 4.961415 4.575618 1.760573 0.000000 4.354930 6.349255 2.814216 3.336243 2.178738 5.320525 4.277482 4.441618 2.772352 5.471751 1.098401 2.144722 5.320752 3.465715 2.661816 6.704587 2.601307 4.628788 4.638443 4.279659 5.112586 3.770526 2.609481 6.415320 5.773970 0.000000 4.485456 6.221550 3.500475 3.988156 2.187739 5.797493 4.784092 5.408411 3.461126 6.306850 1.097480 2.150709 5.437453 2.689583 2.775487 7.096871 3.775603 5.381370 4.793193 5.548704 5.997414 4.270999 3.775882 7.179679 6.799986 1.755328 0.000000 4.051185 6.196518 3.960947 3.483389 3.504258 5.942155 5.438714 4.653214 2.149263 5.955929 2.152199 1.096467 5.363833 4.085199 4.650136 7.433609 4.170068 6.114403 5.834127 4.789162 4.825880 2.479148 2.414216 6.608161 6.588187 2.443939 2.461050 0.000000 2.843456 4.717240 3.393293 2.874094 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0.70977 0.91722 0.89546 0.90552 0.22878 0.18929 0.21103 1.17420 0.81423 0.72477 0.71636 0.88868 0.91108 0.93105 0.18239 0.22149 0.21344 0.52061 0.27027 0.51888 0.25206 0.51980 0.23038 0.51870 0.25103 0.51717 0.23143 0.51599 0.25164 0.51670 0.27605 0.51848 0.23641 0.51847 0.25025 0.51942 0.28540 0.51892 0.27048 0.51914 0.27813 0.51826 0.24187 0.51751 0.27170 0.51472 0.27224 0.51563 0.21998 0.51661 0.27304 0.51428 0.26489 0.51721 0.25734 0.51256 0.25597 0.51468 0.28036 0.51270 0.25587 -1.9424 0.2679 4.5670 4.9701 -98.9630 -95.0389 -104.9900 0.2130 8.7050 1.5605 0.7009 4.6251 -5.3260 0.2130 8.7050 1.5605 4.5590 17.7732 14.0563 7.1237 10.1564 11.1763 -13.6757 4.9727 -4.6413 -2.7501 -2359.5934 -1124.1672 -748.8516 17.1782 21.9940 -8.0446 2.4217 18.4120 -3.0667 -572.3515 -552.0450 -314.0215 0.9651 -5.1407 -2.6341 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 0 200.14859999999993 AuxInfo=1/0/N:14,15,16,12,11,9,10,8,7,3,13,5,6,4,2,1/E:(1,2)/CRV:11.3,15.1/rA:38OO1CCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;;s3s6;s4;s4;s6s8;s5;s9s11;s1s2s6;s5;s5;s6;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.298412 0.000000 2.496053 4.070774 0.000000 1.517860 3.617657 1.560298 0.000000 3.188776 4.675944 1.575156 2.644888 0.000000 2.456558 2.495394 2.587839 2.625826 3.814653 0.000000 2.891795 3.526455 1.564499 2.530143 2.643714 1.565191 0.000000 2.452024 4.035508 2.552276 1.549688 3.987568 2.555051 2.954859 0.000000 2.432857 4.731193 2.597347 1.535292 3.053419 4.151867 3.933806 2.555150 0.000000 2.879747 3.512892 3.001275 2.548101 4.512837 1.564566 2.521186 1.556197 3.919444 0.000000 3.698857 5.608918 2.542876 2.977368 1.560708 4.955321 3.976453 4.366766 2.536262 5.325226 0.000000 3.067958 5.196408 2.996722 2.568858 2.589222 4.954492 4.430978 3.938465 1.541349 5.116950 1.543754 0.000000 1.408692 1.246913 2.919516 2.454317 3.765340 1.535313 2.500156 2.881198 3.730693 2.489761 4.696498 4.359627 0.000000 3.124079 4.027740 2.623486 3.327877 1.554315 3.976329 3.128725 4.749371 3.809456 5.041139 2.541828 3.133106 3.493727 0.000000 4.620762 5.833076 2.532638 3.951862 1.553234 4.636820 3.154803 5.050678 4.410557 5.378796 2.526770 3.925086 4.945937 2.521554 0.000000 3.796572 2.875166 3.955066 4.160834 5.031556 1.535997 2.568790 3.931783 5.682916 2.570288 6.329899 6.425627 2.532105 4.972702 5.603588 0.000000 3.417866 5.080260 1.111148 2.131388 2.151433 3.276933 2.188370 2.689727 2.855228 3.290286 2.755992 3.373193 3.878651 3.523590 2.621768 4.578047 0.000000 3.881715 4.459148 2.215982 3.267994 3.331070 2.171611 1.106455 3.321244 4.619643 2.723196 4.610190 5.211745 3.450558 4.048554 3.425504 2.798436 2.315854 0.000000 3.338913 3.534035 2.214785 3.307627 2.652336 2.188842 1.104207 3.975436 4.603026 3.485045 4.171605 4.788476 2.796507 2.696979 2.944928 2.751183 2.953067 1.773413 0.000000 3.419955 5.090384 2.801973 2.175532 4.225775 3.325062 3.367033 1.105568 2.829368 2.213256 4.458231 4.206501 3.897740 5.275118 5.067328 4.627136 2.474593 3.439802 4.445862 0.000000 2.687399 4.229065 3.499277 2.164961 4.793626 3.292009 3.954121 1.104932 2.707773 2.206649 4.955805 4.196918 3.256585 5.418484 5.992922 4.571646 3.689159 4.391739 4.913594 1.779180 0.000000 2.562332 4.742946 3.525270 2.156555 4.035545 4.555459 4.675313 2.811399 1.105997 4.182631 3.503572 2.194105 3.901727 4.539845 5.462759 6.037586 3.858868 5.408590 5.354711 3.243279 2.511519 0.000000 3.385459 5.653877 2.938101 2.149192 3.502162 4.683654 4.331609 2.699194 1.109230 4.185496 2.829663 2.176817 4.560827 4.569518 4.600595 6.209487 2.757032 4.788980 5.117959 2.520516 2.894529 1.782715 0.000000 3.306729 3.509922 4.017695 3.315973 5.474392 2.196994 3.491337 2.208235 4.561421 1.104908 6.230672 5.829424 2.777109 5.838092 6.425811 2.775342 4.365224 3.724271 4.342270 2.934528 2.347363 4.576558 4.884215 0.000000 3.876840 4.449542 3.370763 3.287723 4.920999 2.174741 2.731666 2.213457 4.613528 1.106389 5.794503 5.798572 3.445653 5.630202 5.507432 2.799940 3.363043 2.465006 3.720934 2.362629 2.966663 5.003988 4.666783 1.778715 0.000000 4.371993 6.384633 2.802454 3.311299 2.190360 5.361153 4.289054 4.441481 2.780415 5.495987 1.111599 2.175737 5.351808 3.497801 2.683968 6.754090 2.552570 4.690536 4.641906 4.253341 5.074256 3.811034 2.617598 6.457210 5.797495 0.000000 4.523407 6.260250 3.506863 4.013939 2.185925 5.844125 4.807709 5.451088 3.501118 6.357020 1.107770 2.189720 5.482923 2.717515 2.776323 7.138955 3.753700 5.453799 4.797545 5.565809 6.009912 4.354987 3.819748 7.251821 6.834851 1.779722 0.000000 4.049275 6.194990 4.006029 3.512438 3.542052 6.006970 5.491120 4.719922 2.176445 6.032164 2.185350 1.106738 5.394640 4.102069 4.708314 7.497441 4.204628 6.211519 5.871384 4.857204 4.834658 2.550351 2.469788 6.702501 6.689276 2.507483 2.511693 0.000000 2.803578 4.667842 3.393554 2.889053 2.858671 4.951803 4.599992 4.334513 2.176855 5.334396 2.188927 1.105119 4.058235 2.810001 4.298863 6.330827 4.045661 5.531714 4.788372 4.836638 4.505852 2.486436 3.086691 5.938532 6.146884 3.097621 2.536047 1.775697 0.000000 3.453302 3.751276 2.929954 3.802544 2.218538 3.674804 2.848213 5.030682 4.607144 4.978918 3.521985 4.153934 3.363538 1.105508 2.763328 4.369550 3.860761 3.720344 2.078809 5.607316 5.775724 5.313176 5.352185 5.744874 5.492623 4.364468 3.729976 5.166333 3.820141 0.000000 4.106997 4.969236 3.566311 4.285394 2.185905 5.076411 4.157013 5.760843 4.497456 6.134848 2.744227 3.484634 4.551025 1.106525 2.755357 6.015058 4.325501 4.995857 3.634226 6.221536 6.397755 5.220955 5.210193 6.937851 6.700502 3.715244 2.452085 4.259671 3.106749 1.777550 0.000000 2.449952 3.380404 2.898006 3.055946 2.223204 3.867048 3.436961 4.496001 3.445028 4.861062 2.843233 2.848147 2.986378 1.101384 3.506651 4.929157 3.909092 4.485806 3.175280 5.186857 4.970861 3.943850 4.390243 5.505660 5.630978 3.887015 3.111802 3.821192 2.213855 1.779722 1.790327 0.000000 5.125507 6.542139 2.771519 4.156664 2.209981 5.030951 3.528271 5.052162 4.500291 5.493194 2.766254 4.181131 5.528955 3.502004 1.107285 6.050557 2.388463 3.529620 3.591427 4.826464 6.019745 5.601195 4.417285 6.584511 5.462477 2.453788 3.136767 4.833451 4.794367 3.805811 3.762663 4.387259 0.000000 5.342282 6.503647 3.510520 4.805791 2.200105 5.596416 4.162350 6.029062 5.054129 6.416428 2.778675 4.253981 5.733428 2.742801 1.106421 6.520783 3.649475 4.490160 3.791292 6.070136 6.912252 6.076560 5.282173 7.439424 6.597019 3.020166 2.568608 4.898023 4.530344 3.060637 2.512556 3.777854 1.788621 0.000000 4.843234 5.654583 2.803692 4.327040 2.215747 4.345870 2.828001 5.264328 5.092377 5.266913 3.511118 4.780939 4.847514 2.800791 1.106038 5.045311 2.988117 2.954349 2.370199 5.345944 6.273509 6.102713 5.339891 6.293865 5.297462 3.719738 3.796094 5.661534 5.037268 2.585870 3.154933 3.815550 1.789969 1.783539 0.000000 4.104675 2.828646 4.770373 4.663362 5.893982 2.189932 3.534151 4.245113 6.129946 2.830569 7.090499 6.983110 2.789825 5.749108 6.607904 1.103855 5.411242 3.806558 3.775646 5.033516 4.648547 6.299854 6.696210 2.583374 3.179194 7.547496 7.922867 8.023171 6.815298 5.196699 6.798880 5.528820 7.057502 7.516118 6.106528 0.000000 4.624548 3.969698 4.285216 4.686274 5.442472 2.181272 2.818095 4.266113 6.218222 2.822567 6.771764 7.018459 3.493607 5.603113 5.771150 1.105778 4.676470 2.594408 3.080951 4.735421 5.007364 6.664036 6.582404 3.114000 2.599167 7.046601 7.609222 8.073888 7.062665 4.977334 6.625011 5.719567 6.069196 6.740947 5.118997 1.794187 0.000000 4.107670 2.836080 4.257603 4.654957 5.029540 2.189947 2.830590 4.739663 6.134526 3.535023 6.435043 6.641920 2.793198 4.691938 5.503062 1.103873 5.002913 3.184316 2.559968 5.466112 5.402502 6.537113 6.760201 3.795656 3.810484 6.973236 7.109903 7.742028 6.423797 3.902664 5.643217 4.712259 6.108842 6.298828 4.834936 1.777395 1.794049 0.000000 0.8413385 0.4752418 0.4271223 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= 201 201 201 201 201 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 9870 NPrTT= 49230 LenC2= 9442 LenP2D= 31983. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 9.40D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 201 201 201 201 201 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -695.796078654428 -695.948172317372 -0.152093662944 -696.082463575572 -0.134291258200 -694.962417007560 1.120046568012 -696.099679034464 -1.137262026905 -696.224649732011 -0.124970697547 -696.226200595290 -0.001550863279 -696.226642993306 -0.000442398016 -696.226684363169 -0.000041369863 -696.226421409799 0.000262953370 -696.226420979841 0.000000429959 -696.226421891587 -0.000000911747 -696.226422315220 -0.000000423633 -696.226422382437 -0.000000067217 -696.226422384673 -0.000000002236 -696.226422384762 -0.000000000089 -696.226422384770 -0.000000000008 -696.226422385 17 6.934693492773e+02 -4.172019928563e+03 1.506739093328e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077887. IVT= 145922 IEndB= 145922 NGot= 402653184 MDV= 183882758 LenX= 183882758 LenY= 183840701 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.64185095e-01 1.05411435e-01 1.79677789e+00 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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010307342 0.013821421 -0.031300842 0.013091856 -0.002694142 -0.033432886 -0.006078093 -0.005065186 -0.002274254 -0.012674345 0.010839262 0.030078408 -0.006046474 -0.002938308 -0.001898574 0.013030895 -0.010558205 0.000947551 -0.004189743 0.001640520 0.006469241 0.000386465 0.004322750 0.002651133 -0.000336028 -0.000592197 -0.009423844 0.002953120 0.004593227 0.006529670 0.000752185 0.000829702 -0.000539656 -0.003683108 0.000411770 -0.002206428 0.005687726 -0.010246319 0.028606902 0.001332839 0.002835228 -0.001883390 0.003160019 0.002299767 0.001660924 0.001640168 -0.000744073 -0.004253811 -0.004556876 0.003873635 0.003638076 0.004993163 -0.001480684 0.004659062 -0.000819687 -0.004303268 -0.005693942 -0.006083715 0.000977547 0.002932386 -0.004579294 0.005555303 -0.003579419 0.005916002 0.005127975 -0.000924000 0.001772948 0.000209478 0.007125938 0.006197192 -0.001399365 -0.002320647 0.002686094 -0.006190666 0.004087332 -0.001741967 0.000798431 0.008415816 -0.004084386 -0.005401489 -0.002739207 -0.005284157 0.004983737 -0.000644490 0.002357442 -0.001453204 -0.006267455 0.005753295 -0.005110326 0.000420014 -0.006487403 -0.002445622 -0.000027697 0.003743823 0.005309297 -0.003306844 -0.001759323 0.002183994 0.007180457 -0.004972324 -0.001932949 -0.003669796 0.004885702 -0.005488215 0.000302452 0.004092753 0.002585154 -0.002465556 -0.000204591 -0.001245564 0.006980409 -0.000544831 -0.003908415 -0.003833034 0.033432886 0.007592795 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -696.236500898188 -696.236551416355 -0.000050518168 -696.236551402595 0.000000013760 -696.236551730052 -0.000000327457 -696.236551775665 -0.000000045613 -696.236551794143 -0.000000018478 -696.236551795601 -0.000000001459 -696.236551795658 -0.000000000057 -696.236551795628 0.000000000031 -696.236551796 9 6.926276803949e+02 -4.146223021228e+03 1.494428455601e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077887. IVT= 145922 IEndB= 145922 NGot= 402653184 MDV= 183882758 LenX= 183882758 LenY= 183840701 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= 20910 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 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 -18.789643 -18.745207 -10.011344 -9.967335 -9.930396 -9.914899 -9.912505 -9.908975 -9.906445 -9.905530 -9.898497 -9.890664 -9.890415 -9.886110 -9.883655 -9.873700 -0.990018 -0.922174 -0.780690 -0.754004 -0.721796 -0.688089 -0.672418 -0.631455 -0.612927 -0.600803 -0.569758 -0.563404 -0.546150 -0.528348 -0.489561 -0.448989 -0.439711 -0.430048 -0.419121 -0.409004 -0.398136 -0.387329 -0.380133 -0.377659 -0.364794 -0.361153 -0.358137 -0.349714 -0.342836 -0.336053 -0.332706 -0.327977 -0.325174 -0.315283 -0.313608 -0.301805 -0.301109 -0.295254 -0.286104 -0.277974 -0.268072 -0.263815 -0.252599 -0.233323 -0.208507 -0.034038 0.041131 0.073118 0.075010 0.079564 0.086955 0.096118 0.104118 0.110327 0.115696 0.119096 0.123721 0.127095 0.130020 0.138085 0.144401 0.147552 0.153227 0.154549 0.155945 0.161106 0.166956 0.172610 0.178932 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2017-06-17T10:05:50.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.230440 -0.195734 -0.170230 0.439683 0.326184 0.230966 -0.591246 -0.592333 -0.535162 -0.521951 -0.459941 -0.447179 0.122977 -0.773776 -0.770892 -0.777683 0.209115 0.229058 0.249822 0.230267 0.251399 0.232371 0.207247 0.245112 0.231275 0.195171 0.210606 0.202733 0.239874 0.210790 0.213035 0.264393 0.210348 0.220824 0.225453 0.231468 0.204962 0.231435 0.00000 -9.91490 -9.91251 -9.90897 -9.90645 -9.90553 -9.89850 -9.89066 -9.89041 -9.88611 -9.88366 -9.87370 -0.99002 -0.92217 -0.78069 -0.75400 -0.72180 -0.68809 -0.67242 -0.63145 -0.61293 -0.60080 -0.56976 -0.56340 -0.54615 -0.52835 -0.48956 -0.44899 -0.43971 -0.43005 -0.41912 -0.40900 -0.39814 -0.38733 -0.38013 -0.37766 -0.36479 -0.36115 -0.35814 -0.34971 -0.34284 -0.33605 -0.33271 -0.32798 -0.32517 -0.31528 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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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.78964 -18.74521 -10.01134 -9.96733 -9.93040 -9.91490 -9.91251 -9.90897 -9.90645 -9.90553 -9.89850 -9.89066 -9.89041 -9.88611 -9.88366 -9.87370 -0.99002 -0.92217 -0.78069 -0.75400 -0.72180 -0.68809 -0.67242 -0.63145 -0.61293 -0.60080 -0.56976 -0.56340 -0.54615 -0.52835 -0.48956 -0.44899 -0.43971 -0.43005 -0.41912 -0.40900 -0.39814 -0.38733 -0.38013 -0.37766 -0.36479 -0.36115 -0.35814 -0.34971 -0.34284 -0.33605 -0.33271 -0.32798 -0.32517 -0.31528 -0.31361 -0.30181 -0.30111 -0.29525 -0.28610 -0.27797 -0.26807 -0.26381 -0.25260 -0.23332 -0.20851 -0.03404 0.04113 0.07312 0.07501 0.07956 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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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 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 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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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13245 0.85917 0.95035 0.93284 1.09711 1.19313 1.11092 0.28484 0.37715 0.31220 1.13253 0.85914 0.97726 0.85321 1.14220 1.11198 1.12190 0.36493 0.39018 0.25978 1.17434 0.81394 0.71666 0.62394 0.86699 0.84698 0.89710 0.06063 -0.00317 0.13210 1.17454 0.81368 0.74277 0.53194 0.87158 0.90720 0.70404 -0.02898 -0.03119 -0.06506 1.17441 0.81396 0.72323 0.50878 0.84579 0.85396 0.85371 0.01545 -0.03502 -0.05721 1.17433 0.81386 0.72370 0.51893 0.87672 0.86312 0.84822 -0.01300 -0.00893 -0.00989 1.17429 0.81409 0.71911 0.65813 0.84891 0.89188 0.91694 0.08407 0.18739 0.26941 1.17427 0.81413 0.72075 0.65137 0.86236 0.90157 0.90601 0.11084 0.19806 0.20999 1.17426 0.81412 0.72213 0.65508 0.87254 0.89035 0.91143 0.10891 0.16870 0.19688 1.17430 0.81415 0.72051 0.64776 0.89055 0.86660 0.89608 0.17184 0.10633 0.19747 1.17432 0.81414 0.72173 0.65046 0.88030 0.86831 0.90239 0.15836 0.08473 0.18524 1.17426 0.81420 0.72038 0.64351 0.88331 0.87640 0.90596 0.12930 0.10171 0.17966 1.17463 0.81383 0.79822 0.25066 0.76876 0.75225 0.91441 0.12233 0.16072 0.10318 1.17423 0.81425 0.72101 0.72611 0.91776 0.92173 0.87272 0.19868 0.24555 0.15978 1.17427 0.81421 0.72382 0.71807 0.91147 0.89042 0.89887 0.23020 0.18832 0.20768 1.17422 0.81426 0.72332 0.72785 0.88395 0.90570 0.92673 0.18066 0.21754 0.20818 0.51607 0.28946 0.51522 0.26400 0.51547 0.24510 0.51405 0.26768 0.51328 0.24260 0.51172 0.25771 0.51204 0.29446 0.51475 0.24378 0.51436 0.26644 0.51397 0.29893 0.51442 0.28118 0.51438 0.28775 0.51349 0.25118 0.51297 0.28127 0.51106 0.28222 0.51101 0.22613 0.51185 0.28203 0.51036 0.27275 0.51269 0.26353 0.50878 0.26001 0.51034 0.28993 0.50889 0.26040 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 O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.250154 -0.213099 -0.129529 0.379469 0.302951 0.212931 -0.564219 -0.549353 -0.514396 -0.485607 -0.439979 -0.428696 0.140997 -0.751819 -0.757336 -0.762429 0.194464 0.220777 0.239432 0.218268 0.244127 0.230563 0.193494 0.241465 0.219200 0.187098 0.204397 0.197870 0.235327 0.205755 0.206724 0.262859 0.206122 0.216891 0.223786 0.231209 0.199727 0.230714 0.00000 -7.32262858e-01 3.48424503e-02 1.88235386e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8612 0.0886 4.7845 5.1345 -98.5722 -95.2674 -105.7654 -0.3354 8.8822 1.8002 1.2961 4.6009 -5.8971 -0.3354 8.8822 1.8002 8.1111 16.7911 15.9679 7.2808 7.9097 11.5647 -14.2622 3.8973 -4.4768 -2.5830 -2382.5280 -1139.2619 -781.5635 18.9117 26.8348 -4.5080 4.9947 24.1665 -1.0709 -580.6734 -562.6996 -322.3632 1.6739 -3.6878 -3.9319 0 -696.2365518 5.38E-9 6.408E-5 0.9636489,3.4206752,-4.3843241,-0.2493555,6.6036677,1.3383956 C01 [X(C14H22O2)] -0.7322629 0.0348425 1.8823539 @ 0.000167955 -0.000227484 -0.000051125 0.000068324 -0.000051894 -0.000075427 -0.000114002 0.000050342 -0.000019743 -0.000031288 -0.000007304 0.000055166 -0.000021857 0.000011411 -0.000024892 0.000005066 -0.000096679 0.000217685 0.000120043 0.000032965 -0.000004662 -0.000078844 0.000010633 0.000031947 0.000009222 -0.000037979 -0.000034610 0.000053881 -0.000111674 -0.000064937 0.000033240 -0.000002386 -0.000004880 -0.000021698 0.000055599 0.000029269 -0.000284791 0.000290738 -0.000076956 0.000088760 -0.000019883 0.000087910 0.000089230 0.000000359 -0.000006598 0.000003630 0.000002647 -0.000037832 -0.000024062 0.000016438 0.000025254 -0.000011871 -0.000026538 0.000030090 -0.000019273 -0.000018378 -0.000072976 0.000003336 -0.000009565 0.000036309 -0.000015575 0.000022739 -0.000034430 0.000006909 0.000004853 -0.000006748 -0.000022015 0.000007642 0.000047632 0.000030868 0.000014518 0.000004090 -0.000023872 -0.000033098 0.000037966 -0.000019193 0.000030221 0.000001962 -0.000033315 -0.000004597 -0.000027070 -0.000003602 0.000059606 0.000001977 0.000011196 0.000010830 -0.000005712 0.000032326 0.000011898 -0.000008236 -0.000052460 -0.000000335 -0.000023007 0.000062867 0.000055212 -0.000023955 -0.000012708 0.000012579 0.000017996 -0.000028332 0.000004815 -0.000043268 0.000023999 -0.000024553 -0.000004725 0.000012788 0.000000853 -0.000004811 -0.000003579 -0.000017679 0.000047109 -0.000001304 -0.000016875 -0.000015759 200.14859999999993 AuxInfo=1/0/N:14,15,16,12,11,9,10,8,7,3,13,5,6,4,2,1/E:(1,2)/CRV:11.3,15.1/rA:38OO1CCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;;s3s6;s4;s4;s6s8;s5;s9s11;s1s2s6;s5;s5;s6;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000089479 EM64L-G09RevD.01 17-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C14H22O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.14859999999993 0 1 AuxInfo=1/0/N:14,15,16,12,11,9,10,8,7,3,13,5,6,4,2,1/E:(1,2)/CRV:11.3,15.1/rA:38OO1CCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;;s3s6;s4;s4;s6s8;s5;s9s11;s1s2s6;s5;s5;s6;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27672.inp" -scrdir="/scratch/" chk=000089479-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 000089479 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000277 0.000070 0.005126 0.001869 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.278386e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1262.9303443652 204 472 204 61 61 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 38 38 38 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 0 200.14859999999993 AuxInfo=1/0/N:14,15,16,12,11,9,10,8,7,3,13,5,6,4,2,1/E:(1,2)/CRV:11.3,15.1/rA:38OO1CCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;;s3s6;s4;s4;s6s8;s5;s9s11;s1s2s6;s5;s5;s6;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.298411 0.000000 2.496053 4.070774 0.000000 1.517860 3.617657 1.560298 0.000000 3.188777 4.675944 1.575156 2.644888 0.000000 2.456558 2.495394 2.587839 2.625826 3.814652 0.000000 2.891795 3.526454 1.564499 2.530144 2.643713 1.565190 0.000000 2.452024 4.035507 2.552276 1.549689 3.987568 2.555051 2.954859 0.000000 2.432857 4.731193 2.597348 1.535292 3.053420 4.151867 3.933806 2.555151 0.000000 2.879746 3.512892 3.001275 2.548101 4.512837 1.564566 2.521185 1.556197 3.919444 0.000000 3.698857 5.608917 2.542877 2.977368 1.560708 4.955321 3.976453 4.366767 2.536262 5.325226 0.000000 3.067958 5.196407 2.996723 2.568857 2.589222 4.954492 4.430978 3.938466 1.541349 5.116950 1.543754 0.000000 1.408692 1.246913 2.919517 2.454317 3.765340 1.535313 2.500156 2.881199 3.730694 2.489761 4.696498 4.359627 0.000000 3.124079 4.027740 2.623486 3.327877 1.554315 3.976329 3.128725 4.749371 3.809456 5.041138 2.541827 3.133106 3.493727 0.000000 4.620762 5.833075 2.532638 3.951862 1.553234 4.636819 3.154803 5.050679 4.410558 5.378796 2.526770 3.925087 4.945937 2.521554 0.000000 3.796572 2.875166 3.955066 4.160835 5.031556 1.535998 2.568790 3.931784 5.682917 2.570288 6.329900 6.425627 2.532105 4.972701 5.603587 0.000000 3.417866 5.080260 1.111148 2.131388 2.151433 3.276933 2.188370 2.689728 2.855228 3.290286 2.755992 3.373193 3.878652 3.523590 2.621768 4.578048 0.000000 3.881716 4.459148 2.215982 3.267995 3.331069 2.171611 1.106455 3.321245 4.619644 2.723196 4.610190 5.211745 3.450558 4.048554 3.425503 2.798437 2.315855 0.000000 3.338913 3.534035 2.214785 3.307627 2.652336 2.188841 1.104207 3.975436 4.603026 3.485044 4.171605 4.788476 2.796507 2.696979 2.944928 2.751183 2.953067 1.773412 0.000000 3.419955 5.090384 2.801973 2.175532 4.225775 3.325063 3.367032 1.105568 2.829369 2.213256 4.458232 4.206502 3.897740 5.275118 5.067328 4.627137 2.474593 3.439803 4.445862 0.000000 2.687398 4.229064 3.499277 2.164961 4.793626 3.292009 3.954120 1.104932 2.707773 2.206649 4.955805 4.196918 3.256586 5.418484 5.992922 4.571646 3.689159 4.391739 4.913594 1.779180 0.000000 2.562332 4.742945 3.525270 2.156554 4.035545 4.555459 4.675312 2.811399 1.105996 4.182630 3.503572 2.194104 3.901727 4.539844 5.462759 6.037586 3.858867 5.408590 5.354710 3.243279 2.511519 0.000000 3.385459 5.653877 2.938101 2.149191 3.502162 4.683654 4.331609 2.699194 1.109230 4.185495 2.829664 2.176818 4.560827 4.569518 4.600596 6.209488 2.757032 4.788981 5.117959 2.520517 2.894529 1.782714 0.000000 3.306728 3.509922 4.017695 3.315974 5.474392 2.196994 3.491336 2.208236 4.561421 1.104909 6.230672 5.829424 2.777108 5.838091 6.425811 2.775342 4.365224 3.724272 4.342269 2.934528 2.347363 4.576558 4.884215 0.000000 3.876839 4.449541 3.370762 3.287724 4.920999 2.174741 2.731666 2.213458 4.613529 1.106389 5.794503 5.798572 3.445652 5.630202 5.507432 2.799940 3.363043 2.465007 3.720933 2.362629 2.966663 5.003987 4.666783 1.778714 0.000000 4.371993 6.384632 2.802453 3.311298 2.190360 5.361152 4.289053 4.441481 2.780415 5.495986 1.111599 2.175738 5.351808 3.497801 2.683968 6.754090 2.552569 4.690536 4.641905 4.253341 5.074255 3.811034 2.617598 6.457209 5.797494 0.000000 4.523407 6.260249 3.506863 4.013939 2.185925 5.844124 4.807708 5.451088 3.501118 6.357020 1.107770 2.189720 5.482923 2.717515 2.776323 7.138955 3.753700 5.453799 4.797544 5.565809 6.009912 4.354987 3.819748 7.251821 6.834851 1.779723 0.000000 4.049275 6.194990 4.006029 3.512438 3.542052 6.006969 5.491119 4.719922 2.176445 6.032163 2.185350 1.106738 5.394640 4.102069 4.708314 7.497442 4.204628 6.211519 5.871384 4.857204 4.834658 2.550350 2.469788 6.702501 6.689276 2.507483 2.511693 0.000000 2.803578 4.667842 3.393554 2.889053 2.858671 4.951803 4.599992 4.334514 2.176855 5.334396 2.188927 1.105118 4.058236 2.810001 4.298863 6.330828 4.045661 5.531714 4.788372 4.836639 4.505853 2.486435 3.086692 5.938532 6.146884 3.097621 2.536047 1.775697 0.000000 3.453302 3.751276 2.929954 3.802544 2.218538 3.674803 2.848213 5.030682 4.607145 4.978917 3.521986 4.153934 3.363537 1.105509 2.763327 4.369550 3.860761 3.720343 2.078808 5.607316 5.775724 5.313176 5.352185 5.744874 5.492623 4.364468 3.729976 5.166333 3.820142 0.000000 4.106998 4.969235 3.566311 4.285394 2.185905 5.076410 4.157013 5.760843 4.497456 6.134848 2.744227 3.484634 4.551026 1.106525 2.755357 6.015058 4.325501 4.995856 3.634226 6.221536 6.397755 5.220955 5.210193 6.937851 6.700502 3.715244 2.452085 4.259671 3.106749 1.777551 0.000000 2.449953 3.380405 2.898006 3.055947 2.223204 3.867048 3.436961 4.496001 3.445028 4.861062 2.843232 2.848147 2.986379 1.101383 3.506650 4.929158 3.909092 4.485806 3.175280 5.186858 4.970861 3.943850 4.390243 5.505660 5.630978 3.887015 3.111801 3.821191 2.213855 1.779722 1.790326 0.000000 5.125508 6.542139 2.771519 4.156664 2.209981 5.030951 3.528271 5.052162 4.500291 5.493193 2.766254 4.181131 5.528955 3.502004 1.107286 6.050557 2.388463 3.529620 3.591427 4.826464 6.019745 5.601195 4.417286 6.584511 5.462477 2.453787 3.136767 4.833450 4.794367 3.805812 3.762663 4.387258 0.000000 5.342282 6.503647 3.510520 4.805791 2.200105 5.596416 4.162350 6.029062 5.054129 6.416428 2.778675 4.253981 5.733428 2.742801 1.106421 6.520783 3.649476 4.490159 3.791292 6.070136 6.912252 6.076560 5.282174 7.439424 6.597020 3.020166 2.568608 4.898023 4.530344 3.060637 2.512556 3.777853 1.788622 0.000000 4.843234 5.654583 2.803692 4.327041 2.215746 4.345870 2.828001 5.264329 5.092378 5.266913 3.511117 4.780939 4.847514 2.800791 1.106037 5.045312 2.988117 2.954350 2.370200 5.345945 6.273509 6.102712 5.339891 6.293865 5.297462 3.719737 3.796094 5.661533 5.037268 2.585870 3.154933 3.815550 1.789968 1.783539 0.000000 4.104674 2.828645 4.770373 4.663362 5.893981 2.189932 3.534151 4.245113 6.129947 2.830569 7.090499 6.983109 2.789824 5.749107 6.607903 1.103854 5.411243 3.806558 3.775645 5.033517 4.648548 6.299854 6.696210 2.583374 3.179194 7.547495 7.922866 8.023170 6.815298 5.196698 6.798879 5.528820 7.057502 7.516118 6.106528 0.000000 4.624548 3.969698 4.285216 4.686275 5.442472 2.181273 2.818096 4.266113 6.218223 2.822567 6.771764 7.018460 3.493607 5.603113 5.771150 1.105778 4.676471 2.594408 3.080951 4.735422 5.007365 6.664036 6.582405 3.114000 2.599167 7.046601 7.609221 8.073888 7.062665 4.977334 6.625011 5.719568 6.069197 6.740948 5.118997 1.794188 0.000000 4.107670 2.836080 4.257602 4.654957 5.029540 2.189946 2.830590 4.739663 6.134525 3.535022 6.435042 6.641919 2.793197 4.691937 5.503061 1.103872 5.002912 3.184316 2.559968 5.466111 5.402501 6.537112 6.760201 3.795655 3.810484 6.973235 7.109902 7.742027 6.423797 3.902663 5.643217 4.712259 6.108841 6.298828 4.834936 1.777395 1.794049 0.000000 C14H22O2 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 0 200.14859999999993 AuxInfo=1/0/N:14,15,16,12,11,9,10,8,7,3,13,5,6,4,2,1/E:(1,2)/CRV:11.3,15.1/rA:38OO1CCCCCCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s1s3;s3;;s3s6;s4;s4;s6s8;s5;s9s11;s1s2s6;s5;s5;s6;s3;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8413384 0.4752418 0.4271223 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= 9870 NPrTT= 49230 LenC2= 9442 LenP2D= 31983. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 9.40D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 201 201 201 201 201 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -695.826028770289 -695.967260580373 -0.141231810084 -696.064354210814 -0.097093630441 -695.171997024847 0.892357185967 -696.149247672772 -0.977250647925 -696.228548402615 -0.079300729843 -696.235812890347 -0.007264487732 -696.236574839257 -0.000761948910 -696.236641940050 -0.000067100794 -696.236643830500 -0.000001890449 -696.236531332717 0.000112497783 -696.236531926898 -0.000000594181 -696.236531448034 0.000000478864 -696.236532158278 -0.000000710244 -696.236532170842 -0.000000012564 -696.236532171479 -0.000000000637 -696.236532171538 -0.000000000060 -696.236532171545 -0.000000000006 -696.236532172 18 6.926277744931e+02 -4.146223122181e+03 1.494428471151e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078231. IVT= 146266 IEndB= 146266 NGot= 402653184 MDV= 183882414 LenX= 183882414 LenY= 183840357 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= 20910 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222942985. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 8.72D-15 1.00D-09 XBig12= 1.46D+02 4.33D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 8.72D-15 1.00D-09 XBig12= 3.50D+01 1.97D+00. 114 vectors produced by pass 2 Test12= 8.72D-15 1.00D-09 XBig12= 5.86D-02 2.99D-02. 114 vectors produced by pass 3 Test12= 8.72D-15 1.00D-09 XBig12= 1.49D-05 4.03D-04. 52 vectors produced by pass 4 Test12= 8.72D-15 1.00D-09 XBig12= 1.19D-09 3.21D-06. 3 vectors produced by pass 5 Test12= 8.72D-15 1.00D-09 XBig12= 8.50D-14 2.49D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 511 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 162.000 5.255 139.710 -2.727 -3.043 133.211 246.492 14.495 226.015 -19.992 -9.059 252.104 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2999.300S 2017-06-17T10:18:27.000+02:00 -18.78965 -18.74521 -10.01134 -9.96734 -9.93040 -9.91490 -9.91251 -9.90897 -9.90645 -9.90553 -9.89849 -9.89066 -9.89041 -9.88611 -9.88365 -9.87370 -0.99002 -0.92218 -0.78069 -0.75400 -0.72180 -0.68809 -0.67242 -0.63146 -0.61293 -0.60080 -0.56976 -0.56340 -0.54615 -0.52835 -0.48956 -0.44899 -0.43971 -0.43005 -0.41912 -0.40900 -0.39813 -0.38733 -0.38013 -0.37766 -0.36479 -0.36115 -0.35814 -0.34971 -0.34284 -0.33605 -0.33271 -0.32798 -0.32517 -0.31528 -0.31361 -0.30181 -0.30111 -0.29525 -0.28610 -0.27797 -0.26807 -0.26382 -0.25260 -0.23332 -0.20851 -0.03404 0.04113 0.07312 0.07501 0.07956 0.08696 0.09612 0.10412 0.11033 0.11570 0.11910 0.12372 0.12710 0.13002 0.13809 0.14440 0.14755 0.15323 0.15455 0.15595 0.16111 0.16696 0.17261 0.17893 0.18852 0.19407 0.19915 0.20216 0.20883 0.21524 0.21762 0.22066 0.23014 0.23198 0.23930 0.24187 0.24734 0.25355 0.26502 0.27030 0.27092 0.28651 0.28996 0.30404 0.30987 0.32221 0.32599 0.33453 0.33893 0.35136 0.35384 0.36329 0.36593 0.37904 0.39010 0.39499 0.39878 0.40584 0.42297 0.42514 0.43911 0.44947 0.46266 0.47188 0.47777 0.49915 0.50987 0.51030 0.51793 0.51950 0.54765 0.55855 0.56566 0.57931 0.59145 0.61960 0.63176 0.65347 0.66571 0.68965 0.71930 0.75956 0.80331 0.82605 0.83221 0.85415 0.87096 0.89406 0.90107 0.92084 0.93730 0.94884 0.96223 0.97532 0.98303 0.98814 1.00505 1.01393 1.02931 1.05235 1.06434 1.08593 1.09239 1.10364 1.10962 1.12985 1.15200 1.16244 1.17128 1.18264 1.19297 1.19907 1.20845 1.23321 1.24577 1.25379 1.25903 1.28810 1.31778 1.38095 1.40023 1.43705 1.46640 1.55037 1.59411 1.70899 1.87259 22.40793 22.50121 22.56330 22.59539 22.60837 22.61688 22.64758 22.66169 22.67372 22.67916 22.69219 22.70248 22.72851 22.75370 41.55266 41.59762 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 O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.250131 -0.213107 -0.129657 0.379401 0.303100 0.212971 -0.564152 -0.549376 -0.514344 -0.485593 -0.440054 -0.428693 0.141011 -0.751779 -0.757317 -0.762459 0.194478 0.220767 0.239409 0.218280 0.244135 0.230556 0.193472 0.241463 0.219191 0.187102 0.204405 0.197868 0.235317 0.205737 0.206712 0.262843 0.206110 0.216885 0.223779 0.231215 0.199734 0.230720 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 O O C C C C C C C C C C C C C C -0.250131 -0.213107 0.064821 0.379401 0.303100 0.212971 -0.103976 -0.086961 -0.090316 -0.024939 -0.048547 0.004492 0.141011 -0.076487 -0.110542 -0.100791 0.00000 7.05575543e-01 2.19401922e-02 -1.89271549e+00 1.62000462e+02 5.25538661e+00 1.39709835e+02 -2.72719331e+00 -3.04250913e+00 1.33211108e+02 -15.3145 -0.0008 -0.0005 0.0006 15.6178 20.5511 62.9002 100.5941 140.8602 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 62.8456 100.5577 140.8497 183.3914 188.5847 196.2969 207.7523 237.4673 250.2243 264.6686 278.4840 297.3093 302.4450 340.2169 349.2931 360.6983 377.0673 415.8514 432.3489 464.6441 491.8493 498.1198 513.2221 543.8659 603.0399 647.0330 665.8919 708.5220 724.4827 785.8385 821.6082 834.5048 861.5582 866.8454 880.3809 913.5076 919.2220 933.7646 943.0254 946.9703 985.7760 999.8145 1010.2586 1022.4345 1034.6262 1048.6153 1065.9883 1074.3314 1084.8663 1106.7196 1133.7311 1148.4069 1168.3903 1180.9917 1193.3903 1197.9365 1200.7798 1221.3213 1233.6955 1259.3190 1271.4188 1287.3804 1296.6657 1302.4262 1319.0944 1328.0565 1332.5709 1337.6280 1349.0270 1354.9710 1378.8955 1396.3539 1398.8789 1446.6856 1453.8615 1458.9611 1463.8859 1466.7244 1468.3134 1474.2987 1475.3418 1478.1915 1481.8184 1488.3107 1501.2281 1665.3099 2950.3262 2956.2400 2965.1935 2977.6868 2979.9104 2986.6934 2990.0332 2995.6070 2999.2687 3006.1975 3022.1519 3041.1134 3045.0523 3052.5359 3058.3107 3058.9529 3061.7717 3066.1018 3070.1268 3082.9265 3093.5922 3101.9150 4.1221 3.0738 3.2162 1.8122 1.6169 1.1721 1.6370 2.0387 1.1407 2.4679 2.8983 2.5638 2.6549 2.5940 3.1104 2.1864 2.8093 2.7374 3.4256 2.5434 5.0292 4.1872 3.2492 2.1986 4.5392 3.7864 3.5817 2.7398 5.8699 1.9214 1.9932 1.7803 5.1748 1.9390 2.0909 1.8893 2.1354 1.5088 1.8682 1.9742 1.7118 1.5720 1.9631 2.6215 1.8346 3.1576 2.3828 1.7489 1.8926 1.7638 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