Gaussian 09 GINC-KIMIK2034 CBGUSER 000100527 EM64L-G09RevD.01 24-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 214.1552999999999 0 1 AuxInfo=1/0/N:16,17,6,5,7,15,12,13,14,4,9,8,10,11,3,2,1/E:(1,2)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:32OO1NC3CCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4s7;s4;s1s9;s1s2s8;s9;s10;s3s13;s12s14;s3;s3;s5;s5;s6;s6;s7;s7;s12;s13;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32515.inp" -scrdir="/scratch/" chk=000100527.chk nprocshared=4 mem=7GB #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 000100527 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 16 16 14 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 15.9949146 15.9949146 14.0030740 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 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 10 12 12 13 13 14 15 16 16 16 17 17 17 10 11 11 14 16 17 5 8 9 6 18 19 7 20 21 8 22 23 11 10 12 13 15 24 14 25 15 26 27 28 29 30 31 32 1.4169 1.3955 1.2247 1.4106 1.4443 1.4443 1.4898 1.3344 1.4486 1.5336 1.0943 1.0952 1.5319 1.0981 1.0948 1.4881 1.0952 1.094 1.465 1.3974 1.3965 1.3934 1.3987 1.0867 1.3926 1.0858 1.3968 1.0868 1.096 1.096 1.0952 1.0959 1.0961 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 14 14 16 5 5 8 4 4 4 6 6 18 5 5 5 7 7 20 6 6 6 8 8 22 4 4 7 4 4 10 1 1 9 1 1 2 9 9 15 10 10 14 3 3 13 12 12 14 3 3 3 27 27 28 3 3 3 30 30 31 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 11 16 17 17 8 9 9 6 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 7 11 11 10 12 12 9 13 13 2 8 8 15 24 24 14 25 25 13 15 15 14 26 26 27 28 29 28 29 29 30 31 32 31 32 32 122.3694 120.681 120.7091 118.6092 111.9626 126.9152 121.1205 102.2745 113.0048 110.7106 110.4738 111.1282 109.1336 106.5791 109.5592 112.0149 109.568 112.0395 107.0733 102.1629 111.2206 111.0027 110.5493 112.686 109.1079 112.3549 122.952 124.6929 117.4218 123.9801 118.598 120.8149 117.2683 121.9166 122.2644 115.3181 122.4175 120.0607 121.1318 118.8072 118.9289 119.1055 121.9624 120.0212 119.9307 120.048 120.4476 117.9074 121.6407 111.3533 111.5388 110.8033 106.5342 107.417 109.0081 111.3445 111.5356 110.8024 106.5285 107.441 109.0036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 10 10 16 16 17 17 14 14 14 17 17 17 14 14 14 16 16 16 8 8 8 9 9 9 5 5 9 9 5 5 8 8 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 22 22 23 23 4 4 7 7 4 4 12 12 4 4 10 10 1 1 9 9 9 9 24 24 10 10 25 25 3 3 13 13 1 1 1 1 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 10 10 11 11 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 5 5 5 5 5 5 8 8 8 8 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 15 15 15 15 9 13 2 8 13 15 13 15 27 28 29 27 28 29 30 31 32 30 31 32 6 18 19 6 18 19 7 11 7 11 10 12 10 12 7 20 21 7 20 21 7 20 21 8 22 23 8 22 23 8 22 23 4 11 4 11 4 11 1 2 1 2 1 13 1 13 15 24 15 24 14 25 14 25 14 26 14 26 3 15 3 15 12 26 12 26 0.3487 -179.5291 179.4847 -0.4661 -150.0933 30.0007 29.6059 -150.3001 160.585 41.7159 -79.9207 -19.1204 -137.9895 100.3738 160.6873 41.8334 -79.7946 -19.6074 -138.4613 99.9107 12.9972 131.7651 -105.4685 -167.4771 -48.7091 74.0573 0.1699 -179.9973 -179.3872 0.4456 179.9523 -0.1716 -0.5615 179.3146 -20.5804 97.8848 -143.4474 -141.1211 -22.6559 96.0119 97.589 -143.9457 -25.2779 20.6365 -97.3251 140.9918 -97.823 144.2154 22.5323 143.488 25.5265 -96.1567 -13.266 166.9046 105.1733 -74.6561 -132.4413 47.7293 0.0693 -179.8813 179.8813 -0.0694 0.1715 -179.9564 -179.7115 0.1606 179.9856 -0.241 -0.1397 179.6337 179.8075 -0.823 -0.0689 179.3006 0.0311 179.2884 -179.7474 -0.4902 -179.95 -0.0441 0.6993 -179.3948 179.9686 0.7396 0.0626 -179.1663 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 191 192 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 32 32 32 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= 8778 NPrTT= 44953 LenC2= 7894 LenP2D= 26202. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 3.18D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00109 0.00378 0.01105 0.01189 0.01212 0.01330 0.01478 0.01656 0.01842 0.01876 0.01906 0.01981 0.02059 0.02120 0.02125 0.02141 0.02167 0.02204 0.03110 0.03441 0.04660 0.04924 0.05281 0.05879 0.05991 0.07134 0.07298 0.07324 0.07455 0.07513 0.07582 0.08227 0.08299 0.09334 0.11025 0.13438 0.15747 0.15962 0.15999 0.16001 0.16004 0.16079 0.16158 0.16219 0.16511 0.21698 0.22347 0.23515 0.23610 0.23925 0.24877 0.24943 0.24963 0.24999 0.26418 0.27902 0.28357 0.28766 0.30295 0.31828 0.33302 0.33869 0.33946 0.34094 0.34125 0.34135 0.34207 0.34221 0.34224 0.34268 0.34296 0.34348 0.34455 0.35171 0.35326 0.35431 0.35722 0.38118 0.39110 0.40326 0.41134 0.42164 0.42544 0.44836 0.45781 0.46827 0.47455 0.51039 0.53412 0.89206 RFO step: Lambda=-3.68202537D-07. 1 2 3 0.00138222 0.00000195 0.00000000 0.00000178 0.00000026 0.00000026 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 2.64752 2.77813 2.36022 2.63441 2.77683 2.77748 2.87323 2.62262 2.71929 2.95493 2.08941 2.09673 2.95247 2.08866 2.08518 2.86693 2.09480 2.08632 2.73595 2.70658 2.69140 2.65138 2.64181 2.07106 2.69789 2.06262 2.72380 2.06485 2.08074 2.09474 2.09531 2.08064 2.09444 2.09505 2.13339 2.10090 2.09290 2.08937 1.92717 2.23431 2.12125 1.80463 1.97224 1.91363 1.96486 1.94610 1.86367 1.84488 1.90510 1.96044 1.90750 1.96571 1.87942 1.79067 1.95131 1.97252 1.92663 1.96472 1.85986 1.95835 2.14643 2.17787 2.04778 2.19474 2.04065 2.11655 2.02976 2.13688 2.03492 2.00060 2.24765 2.12472 2.07649 2.08197 2.09402 2.05559 2.13358 2.11071 2.11024 2.06224 2.10785 2.07837 2.09697 1.90764 1.95048 1.95278 1.88209 1.88205 1.88625 1.91084 1.94756 1.94967 1.88456 1.88522 1.88377 0.01489 -3.12579 3.11820 -0.02885 -3.12846 0.01383 0.00650 -3.13440 3.12188 1.03997 -1.07800 -0.01309 -2.09500 2.07021 3.12761 1.04236 -1.06816 -0.02057 -2.10582 2.06684 0.25257 2.38184 -1.82471 -2.92149 -0.79222 1.28441 0.00113 3.10908 -3.11045 -0.00250 -3.11905 0.02637 -0.01316 3.13226 -0.39826 1.65162 -2.54841 -2.53246 -0.48259 1.60057 1.65647 -2.57685 -0.49369 0.39507 -1.66939 2.51535 -1.65319 2.56553 0.46709 2.54188 0.47742 -1.62103 -0.25370 2.92225 1.82810 -1.27914 -2.37929 0.79666 0.02274 -3.12511 3.12641 -0.02144 0.00688 -3.13569 -3.13820 0.00241 3.13676 -0.00712 -0.00101 3.13830 3.13890 -0.00256 -0.00177 3.13997 -0.00100 3.13986 -3.14030 0.00056 -3.14123 -0.00031 0.00022 3.14113 -3.14060 0.00174 0.00167 -3.13918 -0.00004 0.00015 -0.00014 -0.00014 0.00012 0.00009 -0.00003 -0.00004 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00013 0.00004 0.00001 -0.00002 -0.00004 0.00000 0.00000 -0.00004 0.00000 -0.00001 -0.00002 0.00006 -0.00018 0.00013 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00015 0.00010 0.00005 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00017 0.00072 -0.00013 -0.00025 0.00013 0.00011 -0.00007 0.00006 -0.00010 -0.00020 -0.00002 -0.00002 -0.00018 -0.00004 -0.00002 -0.00006 -0.00003 0.00000 -0.00014 0.00005 0.00001 0.00006 -0.00006 0.00000 -0.00019 0.00006 0.00010 -0.00003 -0.00012 0.00008 -0.00014 -0.00011 0.00010 -0.00014 -0.00001 0.00009 -0.00040 0.00032 -0.00006 -0.00001 0.00007 0.00000 0.00013 -0.00011 0.00003 -0.00003 -0.00002 -0.00004 -0.00004 0.00007 -0.00003 0.00006 -0.00004 0.00001 0.00000 -0.00007 -0.00002 0.00008 -0.00001 -0.00009 0.00007 0.00001 0.00002 0.00001 -0.00003 0.00001 0.00007 -0.00008 -0.00008 -0.00016 0.00024 0.00004 0.00002 -0.00006 0.00012 -0.00013 0.00001 -0.00016 0.00022 -0.00006 0.00000 -0.00011 0.00010 -0.00006 -0.00001 -0.00018 -0.00006 0.00028 0.00005 0.00002 -0.00006 -0.00029 0.00001 0.00037 -0.00003 0.00031 -0.00002 -0.00013 -0.00031 -0.00146 -0.00125 -0.00132 -0.00111 0.00329 0.00341 0.00348 0.00315 0.00327 0.00335 0.00312 0.00313 0.00341 0.00325 0.00327 0.00355 0.00022 0.00032 0.00030 0.00016 0.00027 0.00024 0.00000 -0.00030 0.00005 -0.00024 0.00027 0.00023 0.00020 0.00017 -0.00035 -0.00042 -0.00045 -0.00052 -0.00060 -0.00062 -0.00049 -0.00056 -0.00059 0.00035 0.00037 0.00042 0.00043 0.00045 0.00050 0.00045 0.00047 0.00053 -0.00021 0.00009 -0.00021 0.00008 -0.00019 0.00011 0.00028 0.00007 -0.00005 -0.00026 -0.00024 0.00011 -0.00020 0.00015 0.00006 0.00018 0.00002 0.00014 0.00021 0.00037 -0.00012 0.00003 -0.00020 0.00010 -0.00032 -0.00003 0.00015 -0.00006 -0.00002 -0.00023 0.00001 -0.00029 0.00022 -0.00008 -0.00003 -0.00001 -0.00009 -0.00008 0.00018 0.00020 -0.00003 -0.00008 0.00005 0.00006 0.00001 0.00001 0.00009 0.00003 0.00002 0.00002 -0.00001 0.00002 0.00007 -0.00006 0.00000 0.00001 0.00002 -0.00001 -0.00009 0.00003 -0.00003 -0.00001 0.00002 -0.00004 0.00000 0.00000 -0.00006 0.00000 -0.00006 0.00014 -0.00007 -0.00007 0.00009 -0.00008 -0.00001 0.00007 -0.00012 0.00006 -0.00010 0.00013 -0.00002 0.00017 0.00008 -0.00006 0.00004 -0.00009 -0.00013 0.00004 0.00018 -0.00015 0.00007 -0.00010 -0.00003 0.00010 -0.00001 -0.00010 -0.00001 -0.00009 0.00009 0.00005 -0.00003 -0.00002 -0.00001 0.00002 -0.00001 -0.00007 0.00008 -0.00001 -0.00007 0.00008 0.00000 -0.00015 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0.00066 0.00049 0.00060 0.00071 0.00054 -0.00059 -0.00075 -0.00068 -0.00072 -0.00088 -0.00081 -0.00050 -0.00066 -0.00059 0.00041 0.00096 0.00066 0.00122 0.00064 0.00119 0.00069 0.00049 0.00008 -0.00012 -0.00001 0.00002 0.00002 0.00004 -0.00009 0.00026 -0.00012 0.00023 0.00006 0.00029 0.00003 0.00026 0.00013 0.00054 -0.00022 0.00019 -0.00009 -0.00003 -0.00033 -0.00027 0.00001 -0.00040 -0.00005 -0.00047 2.64732 2.77883 2.36000 2.63409 2.77714 2.77779 2.87313 2.62260 2.71924 2.95479 2.08939 2.09671 2.95238 2.08866 2.08518 2.86689 2.09476 2.08634 2.73587 2.70657 2.69141 2.65145 2.64176 2.07104 2.69761 2.06271 2.72387 2.06481 2.08064 2.09479 2.09517 2.08053 2.09448 2.09490 2.13333 2.10112 2.09243 2.08962 1.92720 2.23421 2.12131 1.80470 1.97225 1.91358 1.96479 1.94620 1.86362 1.84501 1.90515 1.96046 1.90751 1.96568 1.87925 1.79072 1.95149 1.97230 1.92667 1.96471 1.85983 1.95836 2.14649 2.17778 2.04780 2.19467 2.04072 2.11661 2.02980 2.13678 2.03483 2.00046 2.24788 2.12469 2.07659 2.08190 2.09407 2.05553 2.13358 2.11039 2.11048 2.06231 2.10780 2.07831 2.09708 1.90758 1.95061 1.95261 1.88204 1.88217 1.88627 1.91088 1.94759 1.94936 1.88463 1.88541 1.88377 0.01521 -3.12549 3.11774 -0.02948 -3.12988 0.01234 0.00573 -3.13524 3.12565 1.04376 -1.07423 -0.00996 -2.09186 2.07335 3.13078 1.04539 -1.06494 -0.01677 -2.10215 2.07071 0.25222 2.38145 -1.82519 -2.92199 -0.79276 1.28378 0.00109 3.10850 -3.11034 -0.00293 -3.11882 0.02658 -0.01310 3.13230 -0.39768 1.65230 -2.54790 -2.53190 -0.48192 1.60107 1.65706 -2.57614 -0.49315 0.39448 -1.67014 2.51466 -1.65391 2.56465 0.46627 2.54138 0.47675 -1.62162 -0.25329 2.92321 1.82876 -1.27792 -2.37865 0.79785 0.02342 -3.12462 3.12649 -0.02156 0.00687 -3.13567 -3.13819 0.00246 3.13667 -0.00686 -0.00113 3.13852 3.13895 -0.00227 -0.00174 3.14023 -0.00086 3.14041 -3.14052 0.00075 -3.14132 -0.00034 -0.00012 3.14086 -3.14058 0.00133 0.00162 -3.13965 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000182 0.000034 0.009316 0.001382 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.733138e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 9 9 10 12 12 13 13 14 15 16 16 16 17 17 17 10 11 11 14 16 17 5 8 9 6 18 19 7 20 21 8 22 23 11 10 12 13 15 24 14 25 15 26 27 28 29 30 31 32 1.401 1.4701 1.249 1.3941 1.4694 1.4698 1.5204 1.3878 1.439 1.5637 1.1057 1.1095 1.5624 1.1053 1.1034 1.5171 1.1085 1.104 1.4478 1.4323 1.4242 1.403 1.398 1.096 1.4277 1.0915 1.4414 1.0927 1.1011 1.1085 1.1088 1.101 1.1083 1.1087 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = -0.0001|-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 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 10 14 14 16 5 5 8 4 4 4 6 6 18 5 5 5 7 7 20 6 6 6 8 8 22 4 4 7 4 4 10 1 1 9 1 1 2 9 9 15 10 10 14 3 3 13 12 12 14 3 3 3 27 27 28 3 3 3 30 30 31 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 11 16 17 17 8 9 9 6 18 19 18 19 19 7 20 21 20 21 21 8 22 23 22 23 23 7 11 11 10 12 12 9 13 13 2 8 8 15 24 24 14 25 25 13 15 15 14 26 26 27 28 29 28 29 29 30 31 32 31 32 32 122.2343 120.3724 119.9145 119.712 110.4186 128.0164 121.5389 103.3978 113.0012 109.6431 112.5782 111.5033 106.7805 105.7041 109.1543 112.325 109.2916 112.6269 107.6829 102.5976 111.8019 113.0168 110.3876 112.5704 106.5622 112.2053 122.9814 124.7827 117.3292 125.7496 116.9209 121.2692 116.2968 122.434 116.5923 114.6258 128.781 121.7377 118.9741 119.2881 119.9787 117.7764 122.2449 120.9345 120.9078 118.1577 120.7708 119.0816 120.1476 109.2997 111.7541 111.886 107.8356 107.8333 108.0741 109.4832 111.5868 111.7078 107.9772 108.0152 107.932 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = -0.0001|-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 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 11 11 10 10 16 16 17 17 14 14 14 17 17 17 14 14 14 16 16 16 8 8 8 9 9 9 5 5 9 9 5 5 8 8 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 22 22 23 23 4 4 7 7 4 4 12 12 4 4 10 10 1 1 9 9 9 9 24 24 10 10 25 25 3 3 13 1 1 1 1 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 10 10 11 11 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 5 5 5 5 5 5 8 8 8 8 9 9 9 9 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 15 15 15 9 13 2 8 13 15 13 15 27 28 29 27 28 29 30 31 32 30 31 32 6 18 19 6 18 19 7 11 7 11 10 12 10 12 7 20 21 7 20 21 7 20 21 8 22 23 8 22 23 8 22 23 4 11 4 11 4 11 1 2 1 2 1 13 1 13 15 24 15 24 14 25 14 25 14 26 14 26 3 15 3 15 12 26 12 0.8531 -179.0943 178.6596 -1.653 -179.2473 0.7925 0.3725 -179.5877 178.8705 59.5859 -61.7651 -0.75 -120.0346 118.6144 179.199 59.7229 -61.2011 -1.1787 -120.6548 118.4212 14.4714 136.4693 -104.5484 -167.3888 -45.391 73.5913 0.0646 178.1373 -178.2159 -0.1431 -178.7085 1.5112 -0.7541 179.4655 -22.8184 94.6306 -146.0131 -145.0992 -27.6501 91.7061 94.9086 -147.6424 -28.2861 22.6359 -95.6491 144.1188 -94.7209 146.9942 26.7621 145.639 27.3541 -92.878 -14.5358 167.4326 104.7424 -73.2892 -136.3232 45.6452 1.3027 -179.0558 179.1301 -1.2284 0.3942 -179.6617 -179.8058 0.1384 179.7231 -0.4078 -0.058 179.8111 179.8455 -0.1465 -0.1012 179.9068 -0.057 179.901 -179.9257 0.0323 -179.9792 -0.018 0.0124 179.9737 -179.9429 0.0995 0.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 214.1552999999999 AuxInfo=1/0/N:16,17,6,5,7,15,12,13,14,4,9,8,10,11,3,2,1/E:(1,2)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:32OO1NC3CCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4s7;s4;s1s9;s1s2s8;s9;s10;s3s13;s12s14;s3;s3;s5;s5;s6;s6;s7;s7;s12;s13;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.296061 0.000000 4.827505 7.123398 0.000000 2.791207 3.570071 5.662951 0.000000 4.271386 4.697920 6.712489 1.489831 0.000000 4.714201 4.380801 7.968276 2.354390 1.533640 0.000000 3.825763 2.974659 7.843362 2.346403 2.457572 1.531939 0.000000 2.417067 2.360078 6.405652 1.334361 2.342460 2.349908 1.488146 0.000000 2.447240 4.104635 4.216628 1.448552 2.628754 3.766941 3.723260 2.424214 0.000000 1.416925 3.587097 3.693823 2.432173 3.851526 4.726255 4.264921 2.783509 1.397398 0.000000 1.395466 1.224707 6.111050 2.460390 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6.8791 -80.3577 -106.1910 -100.1750 14.2397 1.1210 -1.1895 15.2169 -10.6164 -4.6004 14.2397 1.1210 -1.1895 -82.0145 36.1861 -0.4011 -35.2641 26.9028 -0.3275 13.7483 -6.6725 3.2574 3.4224 -4525.7129 -1334.4654 -167.5133 83.8500 19.3800 60.6890 6.0177 -1.1457 2.9434 -1103.8447 -860.2914 -234.7814 -15.1721 2.8308 -11.0072 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 214.1552999999999 AuxInfo=1/0/N:16,17,6,5,7,15,12,13,14,4,9,8,10,11,3,2,1/E:(1,2)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:32OO1NC3CCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4s7;s4;s1s9;s1s2s8;s9;s10;s3s13;s12s14;s3;s3;s5;s5;s6;s6;s7;s7;s12;s13;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.316257 0.000000 4.836814 7.149964 0.000000 2.821280 3.672003 5.714532 0.000000 4.329200 4.820729 6.814927 1.520449 0.000000 4.799446 4.532669 8.090562 2.420466 1.563684 0.000000 3.902468 3.107605 7.950895 2.412294 2.491721 1.562382 0.000000 2.455848 2.433363 6.487316 1.387832 2.389600 2.403460 1.517115 0.000000 2.469267 4.172745 4.278762 1.438985 2.660347 3.825218 3.779659 2.466982 0.000000 1.401005 3.606518 3.729550 2.452442 3.911557 4.806860 4.332339 2.823950 1.432261 0.000000 1.470122 1.248972 6.196869 2.491947 3.780118 3.805393 2.627509 1.447801 2.928692 2.514206 0.000000 3.735244 5.591492 3.741545 2.548305 3.207931 4.647165 4.957104 3.801523 1.424230 2.434531 4.350577 0.000000 2.381813 4.696308 2.455169 3.763034 5.134479 6.156369 5.735285 4.225458 2.485046 1.403049 3.759553 2.830889 0.000000 3.702038 6.005640 1.394069 4.320663 5.441463 6.699306 6.575497 5.130032 2.884717 2.451234 4.962710 2.468544 1.427660 0.000000 4.209541 6.357759 2.466830 3.815285 4.604315 6.021959 6.217014 4.930275 2.465259 2.809465 5.176000 1.397984 2.461284 1.441374 0.000000 6.160933 8.474207 1.469434 6.596808 7.481072 8.876270 8.947038 7.551184 5.174308 4.935663 7.447413 4.275564 3.801821 2.484789 2.877635 0.000000 5.043588 7.259579 1.469780 6.555853 7.818763 8.960299 8.596519 7.085554 5.176130 4.264441 6.501180 4.947756 2.861396 2.479386 3.811229 2.541732 0.000000 4.940746 5.657978 6.788935 2.201829 1.105667 2.234999 3.411238 3.253349 2.959553 4.314932 4.572126 3.103226 5.388894 5.470867 4.456321 7.290965 7.906867 0.000000 4.828941 5.361600 7.008065 2.162648 1.109540 2.224435 3.053092 3.019846 3.071569 4.336619 4.340261 3.406624 5.476146 5.672967 4.754528 7.588116 8.061298 1.778183 0.000000 5.183867 4.899590 8.389710 2.952847 2.191093 1.105271 2.191731 2.938563 4.243752 5.192369 4.225548 5.004278 6.501213 7.021877 6.341773 9.150916 9.258098 2.402189 3.069168 0.000000 5.755981 5.330807 8.976908 3.344548 2.230136 1.103432 2.232740 3.330364 4.726718 5.762017 4.705056 5.432296 7.102383 7.589266 6.825807 9.699669 9.890113 2.818074 2.441656 1.783279 0.000000 4.334650 3.322363 8.434394 3.050299 3.062267 2.226282 1.108521 2.168455 4.349027 4.838104 3.038371 5.507866 6.213338 7.076885 6.744942 9.442748 9.043403 4.098430 3.258593 3.069283 2.447009 0.000000 4.285344 3.021534 8.599391 3.265444 3.408895 2.238041 1.104035 2.192325 4.553127 4.926981 2.900591 5.784080 6.307205 7.250127 6.996415 9.657531 9.144130 4.177022 4.090497 2.407016 2.832554 1.773540 0.000000 4.635701 6.260239 4.621560 2.803660 2.899535 4.431991 5.071043 4.181266 2.177564 3.431859 5.013174 1.095955 3.926830 3.457190 2.157432 4.901031 5.921265 2.539607 2.969907 4.768606 5.076257 5.612529 5.948365 0.000000 2.548968 4.718489 2.740241 4.594147 6.042257 6.925803 6.310544 4.798826 3.451150 2.141787 4.018967 3.921356 1.091492 2.211872 3.471394 4.203888 2.542613 6.367071 6.406735 7.257522 7.888836 6.742828 6.771592 5.017278 0.000000 5.302208 7.437299 2.717857 4.696953 5.256388 6.744754 7.107936 5.902898 3.444625 3.902046 6.243159 2.152491 3.457145 2.203057 1.092671 2.524353 4.181856 4.947058 5.310938 7.034386 7.475009 7.629653 7.917386 2.465224 4.391632 0.000000 6.944012 9.256794 2.107395 7.623038 8.558187 9.932161 9.941035 8.513039 6.189459 5.810657 8.296819 5.358845 4.562410 3.386500 3.962100 1.101079 2.572848 8.380483 8.669321 10.197366 10.771253 10.426554 10.621374 6.002032 4.749526 3.612743 0.000000 6.430217 8.713200 2.143682 6.578459 7.342174 8.736064 8.954041 7.614650 5.206948 5.152243 7.637897 4.184637 4.164745 2.817043 2.861135 1.108491 3.287970 6.997374 7.534818 8.895690 9.569885 9.549830 9.630450 4.672935 4.688601 2.319115 1.785720 0.000000 6.452993 8.728257 2.145535 6.608229 7.366063 8.833699 8.975503 7.641792 5.233495 5.175970 7.658342 4.209367 4.183922 2.833735 2.881441 1.108789 3.280957 7.198200 7.313185 9.206531 9.564636 9.379575 9.780965 4.696223 4.704194 2.331954 1.785935 1.794659 0.000000 6.143314 8.347647 2.109977 7.594604 8.808651 9.997478 9.679262 8.171761 6.192053 5.348098 7.601937 5.824915 3.946615 3.384959 4.576695 2.576466 1.101030 8.840066 9.017346 10.284061 10.915935 10.122899 10.236696 6.730228 3.629744 4.730972 2.131330 3.360710 3.336238 0.000000 4.777820 6.891402 2.141796 6.518907 7.840291 8.928584 8.423026 6.920411 5.208870 4.172485 6.224149 5.163281 2.842046 2.808142 4.170998 3.289777 1.108328 8.076282 8.002449 9.332778 9.820140 8.749164 8.989641 6.174910 2.327252 4.666603 3.360120 4.170254 3.763251 1.787155 0.000000 4.797688 6.923171 2.143539 6.535980 7.863011 8.880504 8.450857 6.940888 5.226742 4.191095 6.250284 5.178996 2.858508 2.820085 4.183795 3.277735 1.108651 7.940425 8.248189 9.074942 9.873094 8.981373 8.877518 6.190784 2.341854 4.676908 3.331770 3.756666 4.161217 1.787848 1.792800 0.000000 1.0431936 0.2643715 0.2126022 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= 194 195 195 195 195 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 8778 NPrTT= 44953 LenC2= 7865 LenP2D= 26044. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 3.08D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 194 194 194 194 194 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -746.374361847073 -746.471475327267 -0.097113480195 -746.501386224956 -0.029910897688 -746.164695040243 0.336691184713 -746.681653970251 -0.516958930008 -746.700502157252 -0.018848187001 -746.705702517329 -0.005200360076 -746.705973635591 -0.000271118263 -746.705992589225 -0.000018953633 -746.705996400096 -0.000003810871 -746.706245231039 -0.000248830943 -746.706245234056 -0.000000003017 -746.706245451565 -0.000000217508 -746.706245615119 -0.000000163554 -746.706245647675 -0.000000032557 -746.706245649896 -0.000000002221 -746.706245650040 -0.000000000143 -746.706245650036 0.000000000004 -746.706245650 18 7.441189860572e+02 -4.073403297448e+03 1.415871258027e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 939524096 MDV= 737368033 LenX= 737368033 LenY= 737327592 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.82820628e+00 1.99238903e+00 1.13312728e-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 8 8 7 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 -0.027320581 -0.007772753 -0.001415699 0.013727701 -0.041849035 -0.002664719 0.012098860 0.001876534 0.000940865 -0.041061840 0.024041237 0.000701581 0.002020777 0.007193374 -0.002006461 0.013870340 0.010851880 -0.002566954 0.008612726 -0.003342426 -0.002244802 0.009782473 -0.038135733 -0.003689639 0.027591594 0.010734189 0.001553512 -0.000362374 -0.020295574 0.000616068 0.014937230 0.044412932 0.004483220 -0.016597555 0.007231531 -0.001416664 0.013850518 -0.019815402 0.002363839 -0.038952130 -0.007295912 -0.001318429 0.012935262 0.027530575 -0.001763353 -0.003489768 0.007700911 0.000312883 -0.000988866 -0.008545948 -0.000540485 -0.005336826 0.006932375 -0.000689687 -0.002994798 0.005366304 0.006556419 0.000738859 0.000905848 -0.004387882 0.004638802 0.003581765 0.002108264 0.005243001 -0.004989081 0.005187630 0.004803670 -0.006810436 -0.000294320 0.004204024 0.004199161 0.000766093 -0.001108964 -0.004249010 -0.000534381 -0.005531968 0.001576220 0.000284114 -0.003186483 -0.004469457 0.000101631 0.003563972 0.004041947 -0.004352163 -0.004952856 0.011034816 0.003326309 -0.004607181 0.003084379 -0.000259639 0.004745196 -0.002670461 0.004270612 -0.000872815 -0.012054746 -0.003427763 0.044412932 0.012583787 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -746.727077924763 -746.727097749225 -0.000019824462 -746.727094547437 0.000003201788 -746.727097961160 -0.000003413723 -746.727098081613 -0.000000120453 -746.727098087910 -0.000000006296 -746.727098089046 -0.000000001136 -746.727098089087 -0.000000000041 -746.727098089086 0.000000000001 -746.727098089 9 7.430456636208e+02 -4.041208207278e+03 1.400482647762e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216264. IVT= 141014 IEndB= 141014 NGot= 939524096 MDV= 737368033 LenX= 737368033 LenY= 737327592 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= 20100 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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0.19191 1.17460 0.81380 0.79508 0.25875 0.75952 0.92579 0.76752 0.15753 0.12556 0.17314 1.17437 0.81395 0.74830 0.58627 0.92434 0.93447 0.75487 0.08778 0.14420 0.24717 1.17422 0.81404 0.73719 0.57547 0.89750 0.93219 0.83517 0.11438 0.15533 0.28574 1.17442 0.81406 0.76597 0.33690 0.83712 0.94136 0.78434 -0.09366 -0.18969 0.19360 1.17430 0.81408 0.74294 0.54987 0.92784 0.90134 0.80981 0.08608 0.09575 0.28404 1.17425 0.81439 0.73360 0.70519 0.87176 0.86274 0.95237 0.17306 0.14188 0.21390 1.17425 0.81438 0.73381 0.70741 0.93204 0.80011 0.95510 0.21187 0.09760 0.21739 0.51258 0.25916 0.50941 0.25475 0.51467 0.25732 0.51505 0.26388 0.51063 0.25587 0.51140 0.24431 0.51641 0.25017 0.51182 0.21368 0.51754 0.24366 0.51306 0.26576 0.51086 0.25263 0.51081 0.25326 0.51327 0.26747 0.51035 0.24773 0.51027 0.24852 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 O O N 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 -0.269973 -0.208528 -0.152527 0.246835 -0.532072 -0.451292 -0.520246 0.026519 0.254573 0.198845 0.048723 -0.415722 -0.521234 0.435578 -0.386061 -0.643146 -0.643964 0.228263 0.235841 0.228008 0.221064 0.233503 0.244283 0.233417 0.274506 0.238798 0.221178 0.236508 0.235932 0.219264 0.241919 0.241207 0.00000 -2.08843664e+00 2.09285896e+00 -1.50470781e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.3083 5.3195 -0.3825 7.5247 -74.4929 -106.1273 -102.0630 14.5955 -0.4560 1.0852 19.7348 -11.8995 -7.8353 14.5955 -0.4560 1.0852 -101.0418 39.3312 -9.5308 -40.6611 26.6057 -6.7968 16.2608 -6.4284 -8.4150 6.0363 -4471.4120 -1410.1928 -148.9688 74.0814 -23.3235 73.1651 54.0207 -27.4510 41.1354 -1106.0610 -900.5562 -244.6292 25.4963 -18.7951 -10.9706 0 -746.7270981 6.129E-9 5.095E-5 14.6723487,-8.8470191,-5.8253296,10.851384,-0.339005,0.8067988 C01 [X(C14H15N1O2)] -2.0884366 2.092859 -0.1504708 @ -0.000173805 0.000015125 -0.000031353 -0.000079510 0.000120322 -0.000007136 0.000131746 0.000027609 -0.000031795 0.000059696 -0.000015321 0.000003974 0.000003603 -0.000016765 0.000027279 -0.000048856 -0.000020106 -0.000006165 -0.000005032 0.000005507 0.000053092 -0.000037087 0.000055621 -0.000049542 -0.000055525 -0.000023154 -0.000007710 0.000066572 -0.000011768 0.000032065 0.000243053 -0.000123511 0.000061200 0.000032720 0.000015331 0.000007600 -0.000133169 0.000081855 -0.000022435 -0.000008543 -0.000083281 0.000001835 -0.000010168 0.000020414 0.000018672 -0.000074435 0.000090852 0.000020307 0.000006437 -0.000125650 0.000000257 0.000007941 -0.000010840 -0.000007864 -0.000010212 0.000005852 -0.000011564 0.000019089 0.000010785 0.000008395 0.000002968 -0.000000979 0.000002062 0.000002866 -0.000017841 -0.000014550 -0.000002110 0.000011853 -0.000016861 -0.000010612 -0.000001821 -0.000005072 -0.000028121 -0.000034551 0.000003122 0.000021313 -0.000007725 -0.000007461 0.000034287 0.000013449 -0.000008332 -0.000012066 -0.000004525 -0.000005789 0.000001554 0.000010480 -0.000016626 0.000036336 -0.000001216 -0.000000797 0.000000368 0.000009473 -0.000002639 0.000018703 0.000004524 0.000013830 214.1552999999999 AuxInfo=1/0/N:16,17,6,5,7,15,12,13,14,4,9,8,10,11,3,2,1/E:(1,2)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:32OO1NC3CCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4s7;s4;s1s9;s1s2s8;s9;s10;s3s13;s12s14;s3;s3;s5;s5;s6;s6;s7;s7;s12;s13;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000100527 EM64L-G09RevD.01 25-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C14H15NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.1552999999999 0 1 AuxInfo=1/0/N:16,17,6,5,7,15,12,13,14,4,9,8,10,11,3,2,1/E:(1,2)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:32OO1NC3CCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4s7;s4;s1s9;s1s2s8;s9;s10;s3s13;s12s14;s3;s3;s5;s5;s6;s6;s7;s7;s12;s13;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29982.inp" -scrdir="/scratch/" chk=000100527-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 000100527 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 16 16 14 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 15.9949146 15.9949146 14.0030740 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 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000201 0.000059 0.086782 0.017011 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.693980e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1150.9528345886 200 468 200 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 32 32 32 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 0 214.1552999999999 AuxInfo=1/0/N:16,17,6,5,7,15,12,13,14,4,9,8,10,11,3,2,1/E:(1,2)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:32OO1NC3CCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4s7;s4;s1s9;s1s2s8;s9;s10;s3s13;s12s14;s3;s3;s5;s5;s6;s6;s7;s7;s12;s13;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.316257 0.000000 4.836814 7.149965 0.000000 2.821280 3.672003 5.714532 0.000000 4.329199 4.820729 6.814926 1.520448 0.000000 4.799445 4.532668 8.090561 2.420464 1.563684 0.000000 3.902468 3.107605 7.950894 2.412294 2.491721 1.562381 0.000000 2.455847 2.433363 6.487315 1.387832 2.389600 2.403459 1.517115 0.000000 2.469267 4.172745 4.278761 1.438986 2.660347 3.825218 3.779659 2.466982 0.000000 1.401004 3.606518 3.729550 2.452443 3.911556 4.806859 4.332338 2.823949 1.432261 0.000000 1.470122 1.248972 6.196869 2.491948 3.780118 3.805392 2.627509 1.447801 2.928693 2.514206 0.000000 3.735244 5.591492 3.741545 2.548305 3.207931 4.647164 4.957103 3.801522 1.424229 2.434531 4.350577 0.000000 2.381814 4.696309 2.455168 3.763035 5.134479 6.156369 5.735285 4.225458 2.485046 1.403050 3.759553 2.830888 0.000000 3.702038 6.005640 1.394068 4.320663 5.441463 6.699305 6.575496 5.130031 2.884716 2.451235 4.962710 2.468544 1.427660 0.000000 4.209540 6.357759 2.466830 3.815284 4.604314 6.021958 6.217013 4.930274 2.465258 2.809465 5.175999 1.397984 2.461283 1.441374 0.000000 6.160933 8.474207 1.469434 6.596809 7.481072 8.876270 8.947038 7.551184 5.174307 4.935663 7.447414 4.275564 3.801820 2.484789 2.877636 0.000000 5.043588 7.259579 1.469780 6.555854 7.818762 8.960298 8.596518 7.085554 5.176130 4.264441 6.501180 4.947756 2.861396 2.479386 3.811229 2.541732 0.000000 4.940746 5.657978 6.788934 2.201829 1.105666 2.234999 3.411237 3.253349 2.959553 4.314932 4.572126 3.103226 5.388893 5.470866 4.456321 7.290965 7.906867 0.000000 4.828940 5.361600 7.008065 2.162648 1.109540 2.224435 3.053092 3.019847 3.071570 4.336619 4.340261 3.406624 5.476146 5.672967 4.754528 7.588116 8.061298 1.778183 0.000000 5.183866 4.899590 8.389710 2.952846 2.191093 1.105271 2.191730 2.938563 4.243752 5.192369 4.225548 5.004277 6.501213 7.021877 6.341772 9.150916 9.258098 2.402189 3.069169 0.000000 5.755981 5.330807 8.976908 3.344548 2.230137 1.103433 2.232740 3.330364 4.726719 5.762017 4.705057 5.432296 7.102384 7.589266 6.825807 9.699669 9.890113 2.818074 2.441657 1.783279 0.000000 4.334650 3.322363 8.434394 3.050298 3.062267 2.226281 1.108520 2.168455 4.349028 4.838104 3.038371 5.507866 6.213339 7.076885 6.744941 9.442748 9.043403 4.098430 3.258593 3.069282 2.447010 0.000000 4.285344 3.021534 8.599390 3.265444 3.408895 2.238040 1.104036 2.192325 4.553127 4.926981 2.900591 5.784080 6.307205 7.250127 6.996414 9.657531 9.144130 4.177022 4.090496 2.407015 2.832554 1.773539 0.000000 4.635700 6.260239 4.621560 2.803660 2.899535 4.431991 5.071043 4.181266 2.177564 3.431859 5.013174 1.095955 3.926829 3.457190 2.157431 4.901031 5.921264 2.539608 2.969907 4.768607 5.076258 5.612529 5.948365 0.000000 2.548968 4.718490 2.740240 4.594147 6.042256 6.925802 6.310543 4.798825 3.451149 2.141787 4.018967 3.921356 1.091492 2.211872 3.471394 4.203888 2.542612 6.367070 6.406735 7.257522 7.888837 6.742828 6.771592 5.017277 0.000000 5.302207 7.437300 2.717857 4.696953 5.256388 6.744753 7.107936 5.902898 3.444624 3.902046 6.243160 2.152492 3.457145 2.203056 1.092671 2.524353 4.181856 4.947059 5.310938 7.034386 7.475010 7.629653 7.917386 2.465223 4.391632 0.000000 6.944011 9.256794 2.107396 7.623038 8.558186 9.932160 9.941034 8.513038 6.189458 5.810657 8.296819 5.358845 4.562409 3.386499 3.962100 1.101079 2.572848 8.380483 8.669320 10.197366 10.771253 10.426553 10.621374 6.002031 4.749526 3.612743 0.000000 6.430216 8.713200 2.143682 6.578460 7.342174 8.736064 8.954040 7.614650 5.206948 5.152243 7.637898 4.184637 4.164744 2.817042 2.861135 1.108491 3.287970 6.997374 7.534818 8.895690 9.569885 9.549829 9.630450 4.672934 4.688600 2.319115 1.785719 0.000000 6.452992 8.728257 2.145535 6.608229 7.366062 8.833698 8.975502 7.641792 5.233494 5.175970 7.658342 4.209367 4.183922 2.833735 2.881442 1.108789 3.280957 7.198199 7.313185 9.206531 9.564636 9.379575 9.780965 4.696222 4.704193 2.331954 1.785935 1.794659 0.000000 6.143315 8.347648 2.109977 7.594605 8.808651 9.997478 9.679262 8.171761 6.192053 5.348099 7.601937 5.824916 3.946615 3.384959 4.576695 2.576466 1.101031 8.840066 9.017346 10.284061 10.915936 10.122900 10.236696 6.730227 3.629745 4.730971 2.131330 3.360709 3.336238 0.000000 4.777820 6.891402 2.141796 6.518907 7.840291 8.928583 8.423026 6.920411 5.208870 4.172485 6.224149 5.163282 2.842046 2.808142 4.170999 3.289777 1.108327 8.076282 8.002449 9.332778 9.820141 8.749164 8.989641 6.174909 2.327252 4.666603 3.360120 4.170255 3.763252 1.787156 0.000000 4.797689 6.923172 2.143538 6.535981 7.863010 8.880503 8.450857 6.940888 5.226742 4.191095 6.250284 5.178996 2.858508 2.820085 4.183795 3.277734 1.108651 7.940425 8.248189 9.074942 9.873094 8.981373 8.877518 6.190783 2.341854 4.676908 3.331769 3.756666 4.161216 1.787848 1.792800 0.000000 C14H15NO2 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 0 214.1552999999999 AuxInfo=1/0/N:16,17,6,5,7,15,12,13,14,4,9,8,10,11,3,2,1/E:(1,2)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1/rA:32OO1NC3CCCC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s4s7;s4;s1s9;s1s2s8;s9;s10;s3s13;s12s14;s3;s3;s5;s5;s6;s6;s7;s7;s12;s13;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0431937 0.2643715 0.2126022 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= 8778 NPrTT= 44953 LenC2= 7865 LenP2D= 26044. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 3.08D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 194 194 194 194 194 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -746.418922260551 -746.500859264610 -0.081937004058 -746.495268786905 0.005590477705 -746.261886209517 0.233382577387 -746.710735223502 -0.448849013985 -746.718953810002 -0.008218586500 -746.726453179325 -0.007499369323 -746.726917052187 -0.000463872862 -746.726949529887 -0.000032477700 -746.726953995873 -0.000004465986 -746.727099490635 -0.000145494762 -746.727099415756 0.000000074879 -746.727099706067 -0.000000290311 -746.727099929483 -0.000000223416 -746.727099968965 -0.000000039482 -746.727099975433 -0.000000006468 -746.727099975504 -0.000000000071 -746.727099975549 -0.000000000045 -746.727099975545 0.000000000005 -746.727099976 19 7.430456625380e+02 -4.041208240109e+03 1.400482643007e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216596. IVT= 141346 IEndB= 141346 NGot= 402653184 MDV= 200496789 LenX= 200496789 LenY= 200456348 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= 20100 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 402652660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206084747. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 8.56D-15 1.01D-09 XBig12= 1.06D+03 2.79D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 8.56D-15 1.01D-09 XBig12= 2.91D+02 3.03D+00. 96 vectors produced by pass 2 Test12= 8.56D-15 1.01D-09 XBig12= 1.23D+00 1.58D-01. 96 vectors produced by pass 3 Test12= 8.56D-15 1.01D-09 XBig12= 5.30D-04 2.23D-03. 65 vectors produced by pass 4 Test12= 8.56D-15 1.01D-09 XBig12= 7.28D-08 2.49D-05. 9 vectors produced by pass 5 Test12= 8.56D-15 1.01D-09 XBig12= 6.73D-12 4.00D-07. 2 vectors produced by pass 6 Test12= 8.56D-15 1.01D-09 XBig12= 1.67D-15 3.98D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 460 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 298.747 17.738 172.417 -1.190 0.956 86.302 594.522 105.998 386.839 -3.705 3.303 139.910 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1853.100S 2017-07-25T15:23:01.000+02:00 -18.80168 -18.73844 -14.03778 -10.01091 -9.97198 -9.96016 -9.94219 -9.93937 -9.92772 -9.91691 -9.91636 -9.91053 -9.90871 -9.90854 -9.90326 -9.90051 -9.89825 -0.99048 -0.92600 -0.88120 -0.79248 -0.77062 -0.70461 -0.69104 -0.67405 -0.66729 -0.65012 -0.60702 -0.57483 -0.55653 -0.54164 -0.51729 -0.49942 -0.46974 -0.45487 -0.45431 -0.42769 -0.42597 -0.40653 -0.39580 -0.38945 -0.38330 -0.37586 -0.37163 -0.36909 -0.36282 -0.35524 -0.35173 -0.33626 -0.33373 -0.32151 -0.31399 -0.30835 -0.30481 -0.29044 -0.28334 -0.26954 -0.22486 -0.21346 -0.20613 -0.17142 -0.07910 -0.03597 -0.01727 0.05069 0.05879 0.06603 0.07694 0.08128 0.08690 0.08909 0.10707 0.10965 0.12094 0.12517 0.13113 0.13264 0.13783 0.14284 0.15097 0.15418 0.16993 0.17265 0.17453 0.18893 0.20092 0.20571 0.21100 0.21586 0.21951 0.23120 0.23495 0.23764 0.24904 0.25516 0.25738 0.27402 0.28498 0.28766 0.29388 0.30143 0.30556 0.30739 0.31363 0.31997 0.32317 0.33342 0.33711 0.34404 0.34925 0.35759 0.36568 0.36909 0.37888 0.38726 0.39561 0.40265 0.41396 0.41837 0.42254 0.43629 0.44578 0.44893 0.46515 0.47296 0.48130 0.48463 0.50457 0.52485 0.53118 0.54202 0.56617 0.57163 0.58763 0.59167 0.60198 0.61733 0.62836 0.66113 0.67372 0.71105 0.73366 0.76150 0.77360 0.77820 0.80947 0.83175 0.84123 0.87482 0.88450 0.90217 0.90508 0.94126 0.95019 0.95756 0.97485 0.98911 1.00668 1.01933 1.03022 1.04812 1.05411 1.07132 1.09053 1.09294 1.11056 1.11486 1.12253 1.14359 1.14843 1.17043 1.19291 1.20720 1.22325 1.29333 1.30330 1.32735 1.37686 1.44951 1.46483 1.54350 1.71302 1.76277 22.27850 22.48900 22.51488 22.54659 22.55879 22.56402 22.58632 22.60103 22.63052 22.67106 22.70272 22.74978 22.77169 22.82060 31.54118 41.54214 41.57503 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 O O N 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 -0.269968 -0.208523 -0.152483 0.246904 -0.531987 -0.451244 -0.520415 0.026489 0.254607 0.198840 0.048748 -0.415737 -0.521238 0.435552 -0.386119 -0.643076 -0.644054 0.228227 0.235801 0.227987 0.221058 0.233549 0.244321 0.233413 0.274514 0.238816 0.221156 0.236499 0.235919 0.219278 0.241947 0.241220 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 O O N C C C C C C C C C C C C C C -0.269968 -0.208523 -0.152483 0.246904 -0.067960 -0.002199 -0.042546 0.026489 0.254607 0.198840 0.048748 -0.182324 -0.246724 0.435552 -0.147302 0.050498 0.058392 0.00000 -2.05655373e+00 -2.12927305e+00 -2.84796462e-02 2.98746963e+02 1.77378129e+01 1.72416782e+02 -1.19032212e+00 9.55539275e-01 8.63016219e+01 -10.8187 -6.7877 -0.0009 -0.0004 0.0006 3.4676 48.9691 52.8676 101.0656 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 48.5682 52.8376 101.0602 113.3405 131.9273 132.8664 139.4364 178.6245 192.4580 234.0385 251.0520 274.0141 296.4626 304.4400 345.3795 423.5804 453.9126 456.9462 485.0909 514.5615 525.1260 578.8065 607.3962 631.9618 642.9191 669.4797 697.0147 727.0185 739.1018 801.0823 827.0100 842.0726 852.6789 883.5036 887.2780 911.6439 943.4052 957.6186 972.3196 1017.4057 1040.5406 1048.9062 1054.3849 1105.1836 1111.0887 1132.2290 1137.5550 1157.9971 1179.9382 1196.2110 1202.4554 1249.8633 1255.4060 1270.8870 1282.8297 1303.1377 1320.1426 1354.0882 1380.5437 1416.0312 1428.6346 1449.1773 1457.1121 1463.7952 1464.1940 1465.1227 1476.5825 1479.8678 1491.9609 1505.6679 1529.1923 1534.9239 1601.8868 1630.4402 1679.8049 2945.4260 2953.4477 2972.3839 2981.8117 3010.8475 3013.4965 3018.1223 3038.1078 3054.0953 3082.5485 3097.8724 3109.2089 3135.1022 3175.1474 3189.2668 2.7648 3.8534 3.1424 2.2769 2.4565 1.6666 3.8731 1.6415 1.4156 4.0166 3.0653 3.9675 5.2023 5.0400 4.0111 5.9491 3.5844 2.9742 4.1460 7.0361 3.5032 4.4852 5.2409 3.4234 3.1695 3.6627 5.6553 6.4362 3.3130 1.5654 2.4955 4.3492 1.6875 1.9599 3.2275 2.8905 1.3365 4.2998 2.3889 2.3964 1.8958 3.4053 1.5960 1.2395 1.3245 1.2504 1.7925 1.6431 1.7285 1.5633 1.2601 1.9938 2.0920 1.7871 1.4812 1.7464 1.9757 2.4181 4.6697 3.8740 1.2410 2.1287 1.1702 1.3985 1.1330 1.1017 1.0460 1.1047 1.1261 1.1756 5.8228 3.5844 7.9632 7.2335 11.5474 1.0366 1.0389 1.0644 1.0665 1.0661 1.1002 1.1022 1.0938 1.0944 1.1041 1.0969 1.0947 1.0889 1.0936 1.0908 0.0038 0.0063 0.0189 0.0172 0.0252 0.0173 0.0444 0.0309 0.0309 0.1296 0.1138 0.1755 0.2694 0.2752 0.2819 0.6289 0.4351 0.3659 0.5748 1.0976 0.5692 0.8853 1.1392 0.8055 0.7719 0.9672 1.6188 2.0043 1.0663 0.5919 1.0056 1.8170 0.7229 0.9013 1.4970 1.4154 0.7008 2.3232 1.3307 1.4615 1.2094 2.2074 1.0454 0.8920 0.9634 0.9444 1.3666 1.2982 1.4179 1.3180 1.0735 1.8351 1.9425 1.7006 1.4362 1.7473 2.0287 2.6123 5.2438 4.5767 1.4923 2.6340 1.4638 1.7655 1.4311 1.3933 1.3436 1.4254 1.4769 1.5702 8.0225 4.9756 12.0392 11.3295 19.1978 5.2985 5.3395 5.5409 5.5867 5.6941 5.8866 5.9155 5.9484 6.0141 6.1810 6.2019 6.2354 6.3061 6.4958 6.5373 0.4986 3.0488 0.1030 3.0311 1.3675 0.0989 1.4680 0.0635 0.3265 0.6788 2.9999 0.9658 1.0415 4.2455 2.1882 7.1193 1.0171 4.0817 9.7243 1.8729 1.2655 0.1092 1.0744 0.5625 6.1344 5.7042 10.7556 7.2630 1.7454 38.9481 28.9293 37.5497 45.0681 5.6749 4.8123 0.8014 0.2023 19.6292 30.6876 4.4090 6.1881 27.6318 18.8873 0.0743 0.9236 5.8602 24.6662 20.0447 0.3614 2.5510 3.3858 4.3167 14.3651 43.4431 34.1794 0.1040 6.1467 63.2020 49.0105 149.2206 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