Gaussian 09 GINC-KIMIK2022 CBGUSER 000259095 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 284.1821999999998 0 1 AuxInfo=1/0/N:21,22,19,20,13,14,17,18,9,10,7,8,11,12,15,16,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:38OOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;;;s7;s8;s1s9;s2s10;s7;s8;s3s5s7;s4s6s8;s11;s12;s13s17;s14s18;s1;s2;s9;s10;s13;s14;s17;s18;s19;s20;s5;s6;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25092.inp" -scrdir="/scratch/" chk=000259095.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000259095 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 12 13 13 14 14 17 17 18 18 19 20 21 21 21 22 22 22 11 21 12 22 15 16 6 15 31 16 32 9 13 15 10 14 16 11 23 12 24 17 18 19 25 20 26 19 27 20 28 29 30 33 34 35 36 37 38 1.3754 1.4486 1.3754 1.4486 1.2129 1.2129 1.4062 1.4297 1.0314 1.4297 1.0314 1.39 1.4046 1.4993 1.39 1.4046 1.4993 1.4128 1.0897 1.4128 1.0897 1.4004 1.4004 1.3955 1.0898 1.3956 1.0898 1.3998 1.0852 1.3998 1.0852 1.0911 1.0911 1.0935 1.0937 1.0986 1.0986 1.0935 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 6 6 15 5 5 16 9 9 13 10 10 14 7 7 11 8 8 12 1 1 9 2 2 10 7 7 19 8 8 20 3 3 5 4 4 6 11 11 19 12 12 20 13 13 17 14 14 18 1 1 1 33 33 34 2 2 2 36 36 37 1 2 5 5 5 6 6 6 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 21 22 15 31 31 16 32 32 13 15 15 14 16 16 11 23 23 12 24 24 9 17 17 10 18 18 19 25 25 20 26 26 5 7 7 6 8 8 19 27 27 20 28 28 17 29 29 18 30 30 33 34 35 34 35 35 36 37 38 37 38 38 117.9092 117.9095 118.5599 112.167 119.2243 118.5607 112.1672 119.2259 121.4809 119.4021 119.1073 121.481 119.4015 119.1077 117.9578 122.2064 119.8329 117.9577 122.2064 119.833 112.4239 125.7878 121.788 112.424 125.7877 121.7879 119.3021 120.3792 120.3116 119.3022 120.3793 120.3115 120.6996 126.02 113.0593 120.6996 126.0202 113.0592 118.5473 121.5266 119.9258 118.5474 121.5265 119.9257 120.9227 119.6987 119.3786 120.9225 119.6987 119.3788 110.3671 110.3773 101.6158 112.1153 110.9718 110.9241 101.6158 110.3671 110.3773 110.9717 110.924 112.1153 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 11 11 11 22 22 12 12 12 15 15 31 31 6 6 31 31 5 5 32 32 13 13 15 15 9 9 15 15 9 9 13 13 14 14 16 16 10 10 16 16 10 10 14 14 7 7 23 23 8 8 24 24 1 1 9 9 2 2 10 10 7 7 25 25 8 8 26 26 11 11 27 27 12 12 28 28 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 11 11 21 21 21 12 12 22 22 22 6 6 6 6 15 15 15 15 16 16 16 16 9 9 9 9 13 13 13 13 15 15 15 15 10 10 10 10 14 14 14 14 16 16 16 16 11 11 11 11 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 9 17 33 34 35 10 18 36 37 38 16 32 16 32 3 7 3 7 4 8 4 8 11 23 11 23 19 25 19 25 3 5 3 5 12 24 12 24 20 26 20 26 4 6 4 6 1 17 1 17 2 18 2 18 19 27 19 27 20 28 20 28 17 29 17 29 18 30 18 30 13 29 13 29 14 30 14 30 179.0049 -1.1967 62.7409 -61.7504 -179.4795 179.0062 -1.1952 -179.4799 62.7406 -61.7509 -82.6408 62.6489 62.6443 -152.066 -16.6658 168.4217 -159.4857 25.6017 -16.6616 168.4251 -159.4859 25.6007 0.0429 -179.3375 178.8963 -0.4841 0.2306 179.2682 -178.6261 0.4114 -67.5084 107.0821 111.3724 -74.037 0.0429 -179.3374 178.8968 -0.4835 0.2306 179.2684 -178.6266 0.4113 -67.5165 107.0749 111.3648 -74.0438 179.6877 -0.12 -0.9166 179.2757 179.6878 -0.1199 -0.9166 179.2756 -179.8585 0.352 -0.0777 -179.8672 -179.8588 0.3519 -0.0778 -179.8671 -0.4359 179.6127 -179.4741 0.5745 -0.436 179.6126 -179.4745 0.5741 0.3592 -179.6893 -179.8479 0.1036 0.3593 -179.6891 -179.8479 0.1036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 189 228 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= 13530 NPrTT= 69888 LenC2= 10322 LenP2D= 32545. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 7.54D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00109 0.00603 0.00775 0.00901 0.00966 0.01049 0.01268 0.01290 0.01698 0.01764 0.01805 0.01996 0.02017 0.02019 0.02023 0.02055 0.02061 0.02077 0.02082 0.02082 0.02088 0.02103 0.02104 0.02117 0.02123 0.02146 0.02151 0.02174 0.02682 0.04748 0.04892 0.09913 0.09918 0.10212 0.10609 0.10613 0.15702 0.15938 0.15982 0.15984 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16007 0.16026 0.16124 0.16152 0.16817 0.21596 0.22001 0.22003 0.22117 0.22626 0.23264 0.23485 0.23497 0.23633 0.24712 0.24999 0.25000 0.25000 0.25000 0.25165 0.25544 0.27094 0.28636 0.32456 0.33379 0.33841 0.33856 0.34385 0.34402 0.34406 0.34567 0.34689 0.34723 0.34840 0.34851 0.34858 0.34922 0.35377 0.35523 0.38432 0.39726 0.40963 0.41019 0.41037 0.41855 0.42053 0.42573 0.42986 0.43985 0.44631 0.45247 0.45346 0.45500 0.45967 0.46018 0.46743 0.46872 0.47741 0.49951 0.51888 0.78712 0.98590 RFO step: Lambda=-6.91015063D-09. 1 2 0.00106353 0.00000037 0.00000032 0.00000024 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 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 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 2.64721 2.76927 2.64721 2.76927 2.41857 2.41857 2.63671 2.61254 1.93730 2.61254 1.93730 2.66629 2.69062 2.82765 2.66629 2.69062 2.82765 2.67306 2.06694 2.67306 2.06694 2.67963 2.67963 2.65997 2.06981 2.65997 2.06981 2.67324 2.06696 2.67324 2.06696 2.06990 2.06990 2.09285 2.09277 2.07789 2.07789 2.09285 2.09277 2.05361 2.05362 2.05741 1.97037 2.25393 2.05741 1.97037 2.25394 2.09242 2.03783 2.15288 2.09242 2.03783 2.15288 2.09775 2.08731 2.09811 2.09775 2.08731 2.09811 2.01079 2.17341 2.09898 2.01079 2.17341 2.09898 2.08463 2.12364 2.07454 2.08463 2.12364 2.07454 2.07695 2.16436 2.04186 2.07695 2.16436 2.04186 2.07858 2.11657 2.08802 2.07858 2.11657 2.08802 2.11396 2.08884 2.08037 2.11396 2.08884 2.08038 1.94329 1.94300 1.83306 1.91413 1.91440 1.91439 1.83306 1.94329 1.94300 1.91440 1.91439 1.91413 3.13810 -0.00306 1.07031 -1.07154 3.14106 3.13811 -0.00304 3.14106 1.07031 -1.07154 3.11174 0.02305 0.02303 -3.06566 -0.01626 3.13029 3.06251 -0.07413 -0.01613 3.13037 3.06262 -0.07407 0.00945 -3.12808 3.14047 0.00293 -0.00818 3.10343 -3.13847 -0.02686 -0.17628 2.96008 2.95434 -0.19248 0.00944 -3.12809 3.14046 0.00293 -0.00818 3.10343 -3.13847 -0.02686 -0.17628 2.96014 2.95433 -0.19243 3.13887 -0.00314 -0.00681 3.13437 3.13887 -0.00314 -0.00681 3.13437 3.13676 0.00146 -0.00437 -3.13967 3.13676 0.00146 -0.00437 -3.13967 0.00062 3.13575 -3.11184 0.02329 0.00062 3.13575 -3.11184 0.02329 0.00563 -3.12953 3.14104 0.00587 0.00563 -3.12953 3.14103 0.00587 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00003 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00003 0.00006 0.00000 0.00009 0.00044 0.00039 0.00042 0.00037 -0.00006 0.00007 -0.00010 0.00003 -0.00007 0.00006 -0.00010 0.00003 0.00010 0.00004 -0.00004 -0.00010 0.00010 0.00004 -0.00004 -0.00010 0.00005 0.00005 -0.00003 -0.00003 0.00005 0.00006 -0.00004 -0.00003 -0.00002 -0.00002 0.00004 0.00004 -0.00001 -0.00002 0.00005 0.00004 2.64724 2.76925 2.64724 2.76925 2.41861 2.41861 2.63659 2.61253 1.93729 2.61253 1.93729 2.66631 2.69062 2.82762 2.66630 2.69062 2.82762 2.67304 2.06694 2.67304 2.06694 2.67962 2.67962 2.65997 2.06981 2.65997 2.06981 2.67324 2.06696 2.67324 2.06696 2.06990 2.06990 2.09286 2.09277 2.07789 2.07789 2.09286 2.09277 2.05362 2.05362 2.05746 1.97040 2.25387 2.05746 1.97040 2.25388 2.09241 2.03779 2.15294 2.09241 2.03779 2.15294 2.09774 2.08729 2.09814 2.09774 2.08729 2.09814 2.01078 2.17341 2.09900 2.01078 2.17341 2.09900 2.08465 2.12367 2.07449 2.08465 2.12367 2.07449 2.07694 2.16435 2.04189 2.07694 2.16435 2.04189 2.07857 2.11656 2.08804 2.07857 2.11656 2.08804 2.11395 2.08882 2.08040 2.11395 2.08882 2.08040 1.94331 1.94299 1.83306 1.91413 1.91437 1.91440 1.83306 1.94331 1.94300 1.91437 1.91440 1.91413 3.13756 -0.00373 1.07097 -1.07089 -3.14149 3.13757 -0.00372 -3.14149 1.07097 -1.07089 3.11205 0.02300 0.02305 -3.06600 -0.01618 3.13038 3.06294 -0.07369 -0.01629 3.13026 3.06289 -0.07375 0.00941 -3.12808 3.14041 0.00291 -0.00821 3.10349 -3.13847 -0.02678 -0.17588 2.96047 2.95471 -0.19212 0.00941 -3.12808 3.14041 0.00291 -0.00821 3.10350 -3.13847 -0.02677 -0.17584 2.96053 2.95475 -0.19206 3.13881 -0.00307 -0.00691 3.13440 3.13881 -0.00308 -0.00691 3.13440 3.13686 0.00150 -0.00441 -3.13978 3.13687 0.00150 -0.00441 -3.13978 0.00067 3.13581 -3.11187 0.02326 0.00067 3.13581 -3.11188 0.02326 0.00561 -3.12955 3.14108 0.00592 0.00561 -3.12956 3.14108 0.00591 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000004 0.005116 0.001064 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.247474e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 12 13 13 14 14 17 17 18 18 19 20 21 21 21 22 22 22 11 21 12 22 15 16 6 15 31 16 32 9 13 15 10 14 16 11 23 12 24 17 18 19 25 20 26 19 27 20 28 29 30 33 34 35 36 37 38 1.4008 1.4654 1.4008 1.4654 1.2799 1.2799 1.3953 1.3825 1.0252 1.3825 1.0252 1.4109 1.4238 1.4963 1.4109 1.4238 1.4963 1.4145 1.0938 1.4145 1.0938 1.418 1.418 1.4076 1.0953 1.4076 1.0953 1.4146 1.0938 1.4146 1.0938 1.0953 1.0953 1.1075 1.1074 1.0996 1.0996 1.1075 1.1074 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 12 6 6 15 5 5 16 9 9 13 10 10 14 7 7 11 8 8 12 1 1 9 2 2 10 7 7 19 8 8 20 3 3 5 4 4 6 11 11 19 12 12 20 13 13 17 14 14 18 1 1 1 33 33 34 2 2 2 36 36 37 1 2 5 5 5 6 6 6 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 21 22 15 31 31 16 32 32 13 15 15 14 16 16 11 23 23 12 24 24 9 17 17 10 18 18 19 25 25 20 26 26 5 7 7 6 8 8 19 27 27 20 28 28 17 29 29 18 30 30 33 34 35 34 35 35 36 37 38 37 38 38 117.6634 117.6636 117.8807 112.8942 129.141 117.8807 112.894 129.141 119.887 116.7591 123.351 119.887 116.7591 123.351 120.1924 119.5942 120.213 120.1923 119.5942 120.213 115.21 124.5272 120.2627 115.21 124.5272 120.2628 119.4406 121.6755 118.8622 119.4407 121.6754 118.8622 119.0003 124.0089 116.9902 119.0004 124.0089 116.9901 119.0939 121.2705 119.6347 119.0939 121.2704 119.6348 121.1208 119.6815 119.1967 121.1208 119.6815 119.1967 111.3421 111.3256 105.0267 109.6716 109.687 109.6867 105.0267 111.3421 111.3257 109.6869 109.6866 109.6716 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 11 11 11 22 22 12 12 12 15 15 31 31 6 6 31 31 5 5 32 32 13 13 15 15 9 9 15 15 9 9 13 13 14 14 16 16 10 10 16 16 10 10 14 14 7 7 23 23 8 8 24 24 1 1 9 9 2 2 10 10 7 7 25 25 8 8 26 26 11 11 27 27 12 12 28 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 11 11 21 21 21 12 12 22 22 22 6 6 6 6 15 15 15 15 16 16 16 16 9 9 9 9 13 13 13 13 15 15 15 15 10 10 10 10 14 14 14 14 16 16 16 16 11 11 11 11 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 9 17 33 34 35 10 18 36 37 38 16 32 16 32 3 7 3 7 4 8 4 8 11 23 11 23 19 25 19 25 3 5 3 5 12 24 12 24 20 26 20 26 4 6 4 6 1 17 1 17 2 18 2 18 19 27 19 27 20 28 20 28 17 29 17 29 18 30 18 30 13 29 13 29 14 30 14 179.7998 -0.1751 61.3245 -61.3945 -180.0305 179.8006 -0.1744 -180.0306 61.3245 -61.3946 178.2894 1.3206 1.3194 -175.6495 -0.9317 179.3522 175.4687 -4.2474 -0.9239 179.357 175.4752 -4.2439 0.5413 -179.2261 179.9355 0.1681 -0.4689 177.8135 -179.8213 -1.5389 -10.1 169.6003 169.2712 -11.0285 0.541 -179.2262 179.9352 0.1679 -0.4687 177.8136 -179.8211 -1.5387 -10.1003 169.6033 169.2709 -11.0255 179.844 -0.1799 -0.39 179.586 179.8442 -0.1797 -0.39 179.5861 179.7233 0.0837 -0.2504 -179.89 179.7234 0.0838 -0.2504 -179.89 0.0357 179.6654 -178.2953 1.3344 0.0357 179.6653 -178.2952 1.3344 0.3225 -179.309 179.9681 0.3366 0.3223 -179.309 179.968 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 284.1821999999998 AuxInfo=1/0/N:21,22,19,20,13,14,17,18,9,10,7,8,11,12,15,16,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:38OOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;;;s7;s8;s1s9;s2s10;s7;s8;s3s5s7;s4s6s8;s11;s12;s13s17;s14s18;s1;s2;s9;s10;s13;s14;s17;s18;s19;s20;s5;s6;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.586764 0.000000 5.356061 7.892364 0.000000 7.892332 5.356121 3.813088 0.000000 5.635362 6.960242 2.299088 2.747732 0.000000 6.960323 5.635284 2.747735 2.299081 1.406198 0.000000 3.598562 9.229722 2.420338 4.330053 2.443599 3.741495 0.000000 9.229773 3.598566 4.330116 2.420343 3.741499 2.443590 5.808222 0.000000 2.317395 10.330055 3.146592 5.650610 3.413171 4.715182 1.390014 6.925719 0.000000 10.330067 2.317397 5.650641 3.146641 4.715122 3.413105 6.925678 1.390018 8.053697 0.000000 1.375407 11.551038 4.468863 6.662527 4.619137 5.982553 2.401999 8.178442 1.412825 9.267320 0.000000 11.551071 1.375408 6.662583 4.468899 5.982507 4.619085 8.178420 2.402001 9.267340 1.412825 10.528110 0.000000 4.155689 9.477766 3.425208 4.233202 3.141699 4.369948 1.404607 6.170384 2.438078 7.189812 2.786331 8.504367 0.000000 9.477880 4.155693 4.233337 3.425171 4.370021 3.141753 6.170448 1.404603 7.189918 2.438080 8.504451 2.786334 6.682217 0.000000 4.811219 7.938027 1.212920 3.415841 1.429684 2.437962 1.499327 4.455832 2.495280 5.643753 3.781336 6.824881 2.503954 4.729305 0.000000 7.938054 4.811218 3.415870 1.212922 2.437964 1.429674 4.455809 1.499329 5.643772 2.495278 6.824880 3.781335 4.729215 2.503956 3.231154 0.000000 2.470909 11.777403 5.103375 6.628008 5.046196 6.418231 2.802419 8.465968 2.457941 9.493345 1.400354 10.810181 2.431996 8.908073 4.301524 7.033059 0.000000 11.777487 2.470913 6.628109 5.103382 6.418237 5.046186 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10.940160 3.454520 12.295134 2.194824 10.465564 3.441731 8.511019 5.427170 12.728447 1.093789 11.868831 2.174329 14.654417 2.586500 10.754354 4.362255 9.913235 4.327908 13.805154 0.000000 4.656573 11.477546 5.863387 6.439111 4.986984 6.363368 3.438683 8.460389 3.914067 9.265508 3.432244 10.665740 2.169801 9.235748 4.735218 6.971394 2.170862 11.295818 1.095344 10.631763 4.956783 12.919335 5.007791 8.915890 2.478802 8.892496 2.489795 12.388417 0.000000 11.477530 4.656574 6.439097 5.863386 6.363367 4.986976 8.460381 3.438683 9.265494 3.914068 10.665727 3.432244 9.235744 2.169801 6.971384 4.735217 11.295810 2.170863 10.631760 1.095344 12.919319 4.956787 8.915872 5.007792 8.892499 2.478803 12.388409 2.489797 11.311013 0.000000 6.421026 7.140268 3.268458 2.203275 1.025173 2.027500 2.762721 3.945083 4.140564 4.830481 5.132714 6.204807 2.702290 4.796844 2.179810 2.456475 5.108160 6.783329 4.058218 6.169759 7.568817 8.542157 4.653855 4.674827 2.092560 4.647554 6.118599 7.876733 4.531051 6.936333 0.000000 7.140273 6.421036 2.203272 3.268462 2.027499 1.025173 3.945081 2.762718 4.830484 4.140571 6.204810 5.132718 4.796838 2.702268 2.456473 2.179810 6.783328 5.108156 6.169755 4.058202 8.542161 7.568826 4.674833 4.653869 4.647546 2.092512 7.876732 6.118595 6.936327 4.531027 2.893354 0.000000 2.134322 14.623601 6.902417 9.818297 7.529168 8.788863 5.133919 11.206931 4.093646 12.297542 2.778466 13.587808 5.192394 11.550791 6.481062 9.872176 2.874389 13.878543 4.228990 12.911612 1.107491 15.974128 4.544396 12.224075 6.216883 10.888572 2.379902 14.920120 4.753794 13.309365 7.645137 8.860711 0.000000 2.134084 14.797671 6.849065 9.950993 7.581349 8.830295 5.133584 11.275532 4.091695 12.430826 2.778688 13.708212 5.190890 11.538652 6.478855 9.956719 2.877389 13.932595 4.228542 12.900868 1.107445 16.135689 4.538555 12.412796 6.206000 10.806322 2.384975 14.969037 4.750299 13.245554 7.751277 8.868517 1.810721 0.000000 2.047461 15.270826 7.013546 10.620936 8.122125 9.262648 5.718296 11.708676 4.424325 12.915468 3.326658 14.130844 6.114239 11.842739 6.892386 10.480146 3.959414 14.248957 5.366163 13.155066 1.099570 16.558893 4.507428 12.983847 7.197664 11.051585 3.680359 15.249642 6.052582 13.412630 8.436420 9.148851 1.804459 1.804419 0.000000 15.270825 2.047461 10.620931 7.013545 9.262644 8.122128 11.708679 5.718296 12.915468 4.424324 14.130846 3.326658 11.842748 6.114239 10.480146 6.892385 14.248964 3.959416 13.155076 5.366166 16.558894 1.099570 12.983843 4.507426 11.051600 7.197665 15.249649 3.680361 13.412646 6.052586 9.148843 8.436431 16.632662 16.834286 17.303388 0.000000 14.623597 2.134323 9.818293 6.902416 8.788857 7.529177 11.206934 5.133919 12.297541 4.093645 13.587808 2.778469 11.550800 5.192397 9.872177 6.481062 13.878547 2.874397 12.911621 4.228996 15.974126 1.107491 12.224071 4.544393 10.888586 6.216886 14.920123 2.379914 13.309378 4.753803 8.860693 7.645162 16.096909 16.327803 16.632659 1.804459 0.000000 14.797673 2.134085 9.950991 6.849073 8.830304 7.581351 11.275538 5.133591 12.430829 4.091702 13.708217 2.778692 11.538666 5.190896 9.956722 6.478862 13.932606 2.877390 12.900884 4.228546 16.135692 1.107445 12.412793 4.538562 10.806342 6.206006 14.969049 2.384969 13.245575 4.750302 8.868535 7.751270 16.327808 16.373189 16.834289 1.804418 1.810721 0.000000 1.1654548 0.0770870 0.0727951 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= 230 230 230 230 230 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 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 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 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= 13530 NPrTT= 69888 LenC2= 10060 LenP2D= 31753. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 7.27D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 227 227 228 228 228 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1027.96600401140 -1027.83738618915 0.128617822241 -1028.22636580960 -0.388979620448 -1028.27784850316 -0.051482693558 -1028.34776037264 -0.069911869479 -1028.35203260192 -0.004272229281 -1028.35242199934 -0.000389397416 -1028.35249860691 -0.000076607575 -1028.35250547820 -0.000006871290 -1028.35252266754 -0.000017189339 -1028.35252292584 -0.000000258298 -1028.35252303187 -0.000000106035 -1028.35252312953 -0.000000097654 -1028.35252315369 -0.000000024158 -1028.35252315505 -0.000000001364 -1028.35252315516 -0.000000000105 -1028.35252315513 0.000000000023 -1028.35252316 17 1.024555981448e+03 -5.637302039339e+03 1.966658545842e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428555. IVT= 212162 IEndB= 212162 NGot= 939524096 MDV= 431192554 LenX= 431192554 LenY= 431128609 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.67735200e-05 1.82094458e-04 -7.01037514e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004585811 -0.007940568 -0.005111208 0.004584520 0.007942124 -0.005109918 0.020716835 -0.058972485 0.033509368 -0.020710832 0.058956406 0.033538299 -0.005661591 0.014840259 0.005856447 0.005660416 -0.014840244 0.005844723 0.014083598 -0.003275442 -0.000903353 -0.014081654 0.003280350 -0.000901269 -0.004228354 0.002130424 0.002676303 0.004227270 -0.002134422 0.002676313 0.009296467 -0.011225759 -0.005274026 -0.009296756 0.011225436 -0.005267185 0.006008793 0.007916900 0.003140523 -0.006005568 -0.007921621 0.003141786 -0.010751033 0.052519511 -0.038642103 0.010743908 -0.052502475 -0.038663672 -0.005690272 0.002146078 0.000535571 0.005690256 -0.002144160 0.000532319 -0.000602852 0.009773432 0.005458197 0.000601951 -0.009772721 0.005453968 0.000484273 -0.012406609 -0.006927557 -0.000487407 0.012408844 -0.006923665 -0.000704069 -0.001789679 -0.001102488 0.000703784 0.001790825 -0.001102773 0.003360755 0.001373994 0.001301847 -0.003359647 -0.001374092 0.001301828 -0.005570042 0.002008298 0.000270966 0.005569880 -0.002008238 0.000268995 -0.000450990 0.002537717 0.001565048 0.000451554 -0.002538677 0.001564148 -0.003904626 -0.006854690 -0.001266176 0.003905983 0.006852810 -0.001263964 -0.004629148 0.007708565 -0.002354361 -0.005710785 0.002590011 0.006599945 -0.007681503 0.003143718 0.000669979 0.007681425 -0.003143738 0.000666887 0.004628434 -0.007707901 -0.002357944 0.005712838 -0.002592182 0.006598201 0.058972485 0.013963147 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1028.38562522733 -1028.38568979974 -0.000064572403 -1028.38574631765 -0.000056517918 -1028.38574418600 0.000002131652 -1028.38574690608 -0.000002720080 -1028.38574687887 0.000000027207 -1028.38574692274 -0.000000043868 -1028.38574692369 -0.000000000952 -1028.38574692393 -0.000000000232 -1028.38574692396 -0.000000000037 -1028.38574692 10 1.023537375466e+03 -5.569539039311e+03 1.933172940477e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428555. IVT= 212162 IEndB= 212162 NGot= 939524096 MDV= 431192554 LenX= 431192554 LenY= 431128609 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 O O O O O O O O O O O O O O O O O O O O O O O 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 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 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 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 1.13234 0.85935 0.94633 0.90173 0.96201 1.16512 1.30091 0.14238 0.38195 0.47200 1.13234 0.85935 0.94633 0.90173 0.96202 1.16510 1.30091 0.14239 0.38194 0.47200 1.13252 0.85921 0.96948 0.87153 1.29747 1.02515 1.05351 0.47611 0.23184 0.40205 1.13252 0.85921 0.96948 0.87153 1.29748 1.02515 1.05352 0.47611 0.23183 0.40205 1.15913 0.83110 0.82851 0.72669 0.88954 1.01257 1.19947 0.09355 0.14352 0.45803 1.15913 0.83110 0.82851 0.72669 0.88954 1.01258 1.19947 0.09355 0.14352 0.45802 1.17435 0.81393 0.75407 0.45329 0.89588 0.91587 0.79710 -0.08729 -0.24439 0.21252 1.17435 0.81393 0.75407 0.45329 0.89588 0.91589 0.79709 -0.08727 -0.24446 0.21257 1.17433 0.81398 0.74846 0.59879 0.89938 0.95777 0.77200 0.08966 0.20852 0.21917 1.17433 0.81398 0.74846 0.59879 0.89938 0.95780 0.77198 0.08967 0.20852 0.21916 1.17447 0.81400 0.77724 0.30937 0.84902 0.87784 0.80319 -0.09665 -0.05464 0.19476 1.17447 0.81400 0.77724 0.30937 0.84902 0.87785 0.80318 -0.09665 -0.05467 0.19479 1.17434 0.81408 0.74713 0.56202 0.92891 0.90529 0.78981 0.14964 0.05262 0.24443 1.17434 0.81408 0.74713 0.56202 0.92890 0.90531 0.78980 0.14964 0.05259 0.24446 1.17448 0.81402 0.78860 0.22756 0.89518 0.85219 0.76056 0.06098 0.05543 0.17627 1.17448 0.81402 0.78860 0.22756 0.89518 0.85219 0.76056 0.06098 0.05543 0.17627 1.17433 0.81415 0.74921 0.52747 0.93961 0.89521 0.79691 0.13372 0.05941 0.26889 1.17433 0.81415 0.74921 0.52747 0.93960 0.89522 0.79690 0.13373 0.05937 0.26891 1.17441 0.81410 0.75425 0.53572 0.90996 0.93451 0.76012 -0.03367 0.14452 0.23302 1.17441 0.81410 0.75425 0.53572 0.90995 0.93454 0.76010 -0.03365 0.14451 0.23302 1.17435 0.81431 0.74848 0.68822 0.71696 0.95299 0.96530 0.07789 0.21044 0.18766 1.17435 0.81431 0.74848 0.68822 0.71696 0.95299 0.96530 0.07789 0.21045 0.18765 0.50471 0.19907 0.50471 0.19907 0.51744 0.26574 0.51744 0.26574 0.51507 0.23899 0.51507 0.23899 0.51548 0.25580 0.51548 0.25580 0.47471 0.16878 0.47471 0.16878 0.51156 0.26663 0.51154 0.26632 0.51263 0.23849 0.51263 0.23849 0.51156 0.26663 0.51154 0.26632 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 O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.264107 -0.264107 -0.318858 -0.318858 -0.342105 -0.342106 0.314668 0.314670 -0.482059 -0.482059 0.351405 0.351405 -0.368285 -0.368278 0.194726 0.194727 -0.358893 -0.358894 -0.226949 -0.226952 -0.536597 -0.536597 0.296222 0.296222 0.216824 0.216819 0.245939 0.245939 0.228722 0.228722 0.356506 0.356507 0.221813 0.222145 0.248884 0.248884 0.221813 0.222144 0.00000 -2.06575088e-06 -1.15470489e-05 6.10528922e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 0.1552 0.1552 -53.1634 -130.9080 -133.3940 -24.8716 -0.0137 0.0031 52.6584 -25.0862 -27.5722 -24.8716 -0.0137 0.0031 0.1351 -0.2346 14.6350 0.0920 0.0148 -19.4162 0.1228 -0.0736 13.0993 -7.5026 -10439.1935 -1138.7142 -208.6593 -250.3123 0.1850 -20.6904 -0.0450 1.0325 -0.1046 -2963.0809 -2970.7694 -244.1811 0.0470 0.2698 65.5035 0 -1028.3857469 4.7E-9 7.058E-6 39.1502574,-18.6509836,-20.4992739,-18.491427,-0.0101907,0.0023251 C01 [X(C16H16N2O4)] -0.0000021 -0.0000115 0.0610529 @ -0.000007640 0.000005267 -0.000020698 0.000007572 -0.000005296 -0.000020740 0.000000104 -0.000012624 0.000001837 -0.000000329 0.000012325 -0.000004104 0.000019253 -0.000019744 0.000000703 -0.000019603 0.000020037 -0.000005074 0.000014954 0.000010156 -0.000001374 -0.000014689 -0.000010081 -0.000001537 -0.000005012 -0.000005769 -0.000003550 0.000004807 0.000005692 -0.000003277 0.000003644 0.000005581 0.000020576 -0.000003549 -0.000005743 0.000020315 -0.000007482 -0.000002048 0.000001577 0.000007908 0.000002240 0.000001571 -0.000008845 0.000009183 -0.000000231 0.000008756 -0.000009251 0.000008359 0.000002094 0.000002574 -0.000002457 -0.000002108 -0.000002515 -0.000002495 0.000003170 0.000003204 -0.000001428 -0.000003336 -0.000003167 -0.000001008 0.000005442 -0.000000981 0.000010145 -0.000005421 0.000000960 0.000010171 0.000000542 0.000000949 0.000000933 -0.000000503 -0.000000939 0.000001051 0.000000109 0.000001601 0.000000230 0.000000241 -0.000001988 -0.000000063 0.000001002 0.000000357 -0.000001532 -0.000001042 -0.000000374 -0.000001538 0.000001870 0.000001224 -0.000000348 -0.000001866 -0.000001239 -0.000000358 0.000004155 0.000000828 0.000001673 -0.000004196 -0.000000405 -0.000001105 -0.000002740 0.000000449 -0.000003267 0.000002467 0.000003741 -0.000000510 -0.000001818 0.000001822 0.000000673 0.000001824 -0.000001829 0.000000662 0.000002750 -0.000000458 -0.000003264 -0.000002486 -0.000003739 -0.000000518 284.1821999999998 AuxInfo=1/0/N:21,22,19,20,13,14,17,18,9,10,7,8,11,12,15,16,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:38OOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;;;s7;s8;s1s9;s2s10;s7;s8;s3s5s7;s4s6s8;s11;s12;s13s17;s14s18;s1;s2;s9;s10;s13;s14;s17;s18;s19;s20;s5;s6;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000259095 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C16H16N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 284.1821999999998 0 1 AuxInfo=1/0/N:21,22,19,20,13,14,17,18,9,10,7,8,11,12,15,16,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:38OOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;;;s7;s8;s1s9;s2s10;s7;s8;s3s5s7;s4s6s8;s11;s12;s13s17;s14s18;s1;s2;s9;s10;s13;s14;s17;s18;s19;s20;s5;s6;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31309.inp" -scrdir="/scratch/" chk=000259095-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 000259095 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000025 0.000008 0.024356 0.006622 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.324072e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1584.4429511192 252 592 252 79 79 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 0 284.1821999999998 AuxInfo=1/0/N:21,22,19,20,13,14,17,18,9,10,7,8,11,12,15,16,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:38OOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;;;s7;s8;s1s9;s2s10;s7;s8;s3s5s7;s4s6s8;s11;s12;s13s17;s14s18;s1;s2;s9;s10;s13;s14;s17;s18;s19;s20;s5;s6;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.234893 0.000000 5.043648 8.597047 0.000000 8.597052 5.043649 4.764651 0.000000 6.076874 7.220985 2.294552 2.657983 0.000000 7.220988 6.076878 2.657982 2.294554 1.395287 0.000000 3.686114 9.670201 2.453426 4.934060 2.455195 3.735481 0.000000 9.670197 3.686113 4.934054 2.453427 3.735481 2.455194 6.165771 0.000000 2.377232 10.875039 2.861622 6.280184 3.710805 4.850621 1.410939 7.303420 0.000000 10.875038 2.377232 6.280179 2.861623 4.850619 3.710807 7.303422 1.410939 8.509015 0.000000 1.400842 12.096274 4.273964 7.330029 4.897106 6.138703 2.449288 8.584777 1.414520 9.734891 0.000000 12.096272 1.400842 7.330023 4.273965 6.138701 4.897107 8.584778 2.449288 9.734890 1.414521 11.006115 0.000000 4.229460 9.839548 3.740227 4.848482 2.916131 4.307736 1.423817 6.562857 2.453580 7.526395 2.831832 8.889053 0.000000 9.839539 4.229458 4.848473 3.740226 4.307736 2.916123 6.562852 1.423816 7.526387 2.453579 8.889046 2.831829 7.204988 0.000000 4.848547 8.435182 1.279850 4.039151 1.382499 2.379547 1.496327 4.834181 2.476058 6.064348 3.790079 7.273865 2.570759 5.108518 0.000000 8.435182 4.848547 4.039148 1.279851 2.379546 1.382499 4.834182 1.496328 6.064348 2.476058 7.273866 3.790079 5.108524 2.570758 3.633033 0.000000 2.494962 12.238908 5.125346 7.280509 5.150315 6.508935 2.838718 8.880801 2.456273 9.910107 1.417997 11.251644 2.457798 9.378966 4.333390 7.465950 0.000000 12.238902 2.494962 7.280501 5.125347 6.508934 5.150313 8.880799 2.838718 9.910102 2.456274 11.251641 1.417996 9.378970 2.457798 7.465947 4.333391 11.654917 0.000000 3.757950 11.171477 4.894112 6.145533 4.319040 5.712231 2.445149 7.958821 2.818756 8.884959 2.441843 10.261244 1.407596 8.611383 3.842255 6.493536 1.414620 10.780908 0.000000 11.171466 3.757951 6.145522 4.894114 5.712230 4.319034 7.958816 2.445149 8.884950 2.818757 10.261236 2.441842 8.611384 1.407596 6.493530 3.842256 10.780903 1.414621 10.018115 0.000000 1.465434 14.527195 6.480584 9.766857 7.342561 8.555795 4.900391 11.005907 3.721135 12.169847 2.452759 13.427599 5.137124 11.241365 6.188471 9.716306 2.887842 13.627900 4.301265 12.588739 0.000000 14.527194 1.465434 9.766852 6.480587 8.555794 7.342564 11.005910 4.900392 12.169848 3.721137 13.427601 2.452761 11.241374 5.137124 9.716307 6.188472 13.627907 2.887845 12.588750 4.301268 15.849638 0.000000 2.581794 10.951517 2.514978 6.657837 4.015520 4.922948 2.170572 7.326553 1.093777 8.607181 2.180444 9.741168 3.443125 7.352743 2.652898 6.238348 3.447989 9.768099 3.912500 8.650427 4.044046 12.176795 0.000000 10.951519 2.581794 6.657835 2.514979 4.922946 4.015525 7.326559 2.170572 8.607184 1.093777 9.741173 2.180445 7.352754 3.443124 6.238350 2.652898 9.768107 3.447991 8.650440 3.912501 12.176799 4.044047 8.832812 0.000000 5.324387 9.080485 4.103868 4.041897 2.643748 3.962906 2.205616 5.989145 3.456179 6.825161 3.926515 8.214582 1.095297 6.790526 2.839582 4.504766 3.438644 8.821308 2.160881 8.177337 6.204520 10.505732 4.362001 6.551532 0.000000 9.080470 5.324385 4.041882 4.103865 3.962904 2.643731 5.989134 2.205614 6.825148 3.456177 8.214569 3.926513 6.790520 1.095298 4.504754 2.839579 8.821298 3.438644 8.177330 2.160881 10.505717 6.204522 6.551515 4.361999 6.519204 0.000000 2.788382 13.252286 6.197728 8.260556 6.219844 7.588026 3.932409 9.941619 3.454520 10.940165 2.194825 12.295138 3.441731 10.465560 5.427170 8.511022 1.093789 12.728447 2.174328 11.868827 2.586499 14.654424 4.362255 10.754362 4.327907 9.913226 0.000000 13.252279 2.788381 8.260549 6.197729 7.588026 6.219843 9.941618 3.932409 10.940161 3.454521 12.295134 2.194824 10.465564 3.441731 8.511019 5.427170 12.728447 1.093789 11.868831 2.174329 14.654417 2.586500 10.754354 4.362256 9.913235 4.327909 13.805154 0.000000 4.656574 11.477546 5.863387 6.439111 4.986986 6.363368 3.438683 8.460390 3.914067 9.265508 3.432245 10.665741 2.169802 9.235748 4.735219 6.971394 2.170863 11.295819 1.095345 10.631764 4.956783 12.919335 5.007792 8.915890 2.478803 8.892497 2.489794 12.388418 0.000000 11.477531 4.656574 6.439097 5.863387 6.363366 4.986977 8.460381 3.438683 9.265495 3.914068 10.665728 3.432244 9.235745 2.169802 6.971384 4.735218 11.295811 2.170863 10.631760 1.095344 12.919319 4.956786 8.915873 5.007792 8.892500 2.478803 12.388409 2.489797 11.311014 0.000000 6.421026 7.140268 3.268458 2.203275 1.025173 2.027499 2.762721 3.945083 4.140564 4.830481 5.132715 6.204807 2.702290 4.796844 2.179809 2.456474 5.108161 6.783329 4.058218 6.169759 7.568817 8.542156 4.653856 4.674826 2.092561 4.647553 6.118599 7.876733 4.531052 6.936333 0.000000 7.140274 6.421036 2.203272 3.268463 2.027499 1.025174 3.945082 2.762718 4.830485 4.140571 6.204810 5.132719 4.796839 2.702269 2.456473 2.179810 6.783328 5.108156 6.169755 4.058201 8.542160 7.568826 4.674834 4.653869 4.647546 2.092512 7.876732 6.118596 6.936328 4.531027 2.893354 0.000000 2.134323 14.623601 6.902416 9.818296 7.529168 8.788863 5.133919 11.206931 4.093646 12.297541 2.778466 13.587808 5.192394 11.550791 6.481062 9.872175 2.874388 13.878544 4.228990 12.911612 1.107490 15.974128 4.544396 12.224075 6.216883 10.888571 2.379901 14.920120 4.753794 13.309365 7.645137 8.860711 0.000000 2.134084 14.797671 6.849065 9.950993 7.581350 8.830295 5.133584 11.275532 4.091694 12.430826 2.778688 13.708212 5.190891 11.538652 6.478855 9.956718 2.877389 13.932595 4.228542 12.900868 1.107446 16.135689 4.538555 12.412795 6.206000 10.806323 2.384975 14.969037 4.750299 13.245555 7.751277 8.868517 1.810722 0.000000 2.047461 15.270827 7.013546 10.620936 8.122125 9.262648 5.718296 11.708676 4.424325 12.915468 3.326657 14.130844 6.114240 11.842739 6.892387 10.480146 3.959414 14.248958 5.366163 13.155065 1.099570 16.558893 4.507428 12.983846 7.197665 11.051585 3.680359 15.249642 6.052582 13.412631 8.436420 9.148851 1.804459 1.804419 0.000000 15.270826 2.047460 10.620931 7.013545 9.262644 8.122128 11.708679 5.718295 12.915468 4.424324 14.130846 3.326658 11.842748 6.114239 10.480146 6.892385 14.248964 3.959416 13.155076 5.366166 16.558893 1.099570 12.983843 4.507426 11.051599 7.197665 15.249648 3.680361 13.412646 6.052585 9.148843 8.436431 16.632661 16.834286 17.303388 0.000000 14.623598 2.134324 9.818293 6.902417 8.788857 7.529178 11.206934 5.133920 12.297542 4.093646 13.587809 2.778469 11.550800 5.192397 9.872177 6.481062 13.878548 2.874397 12.911621 4.228997 15.974126 1.107490 12.224072 4.544393 10.888587 6.216886 14.920123 2.379914 13.309379 4.753803 8.860693 7.645162 16.096909 16.327804 16.632659 1.804459 0.000000 14.797673 2.134085 9.950990 6.849073 8.830303 7.581350 11.275538 5.133591 12.430829 4.091702 13.708217 2.778691 11.538665 5.190895 9.956721 6.478862 13.932606 2.877389 12.900883 4.228546 16.135691 1.107446 12.412793 4.538563 10.806342 6.206005 14.969048 2.384969 13.245576 4.750302 8.868534 7.751269 16.327808 16.373189 16.834289 1.804419 1.810722 0.000000 C16H16N2O4 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 0 284.1821999999998 AuxInfo=1/0/N:21,22,19,20,13,14,17,18,9,10,7,8,11,12,15,16,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:38OOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s5;;;s7;s8;s1s9;s2s10;s7;s8;s3s5s7;s4s6s8;s11;s12;s13s17;s14s18;s1;s2;s9;s10;s13;s14;s17;s18;s19;s20;s5;s6;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1654548 0.0770870 0.0727951 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= 13530 NPrTT= 69888 LenC2= 10060 LenP2D= 31753. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 7.27D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 227 227 228 228 228 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1027.97737093291 -1027.68542940652 0.291941526390 -1028.27704611558 -0.591616709053 -1028.36489687748 -0.087850761908 -1028.37925943450 -0.014362557012 -1028.38510446509 -0.005845030594 -1028.38565323517 -0.000548770081 -1028.38567705246 -0.000023817286 -1028.38568058698 -0.000003534529 -1028.38573783538 -0.000057248392 -1028.38574178218 -0.000003946807 -1028.38574044614 0.000001336042 -1028.38574218996 -0.000001743820 -1028.38574228282 -0.000000092859 -1028.38574228387 -0.000000001051 -1028.38574228399 -0.000000000118 -1028.38574228400 -0.000000000011 -1028.38574228 17 1.023537394715e+03 -5.569539006763e+03 1.933172918644e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 212578 IEndB= 212578 NGot= 402653184 MDV= 402521003 LenX= 402521003 LenY= 402457058 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 402652548 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 620000000 NMat= 117 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.37D-14 1.00D-09 XBig12= 7.99D+02 1.56D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.37D-14 1.00D-09 XBig12= 2.16D+02 2.73D+00. 114 vectors produced by pass 2 Test12= 1.37D-14 1.00D-09 XBig12= 9.44D-01 1.08D-01. 114 vectors produced by pass 3 Test12= 1.37D-14 1.00D-09 XBig12= 5.03D-04 2.66D-03. 84 vectors produced by pass 4 Test12= 1.37D-14 1.00D-09 XBig12= 8.87D-08 2.13D-05. 15 vectors produced by pass 5 Test12= 1.37D-14 1.00D-09 XBig12= 1.16D-11 4.26D-07. 2 vectors produced by pass 6 Test12= 1.37D-14 1.00D-09 XBig12= 2.71D-15 4.09D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 557 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 232.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 402.257 -7.836 200.999 0.000 0.000 93.416 595.535 -44.008 487.397 0.000 0.001 144.226 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3188S 2018-02-21T12:23:55.000+01:00 -18.79952 -18.79952 -18.74278 -18.74278 -14.07391 -14.07387 -10.01298 -10.01297 -9.97483 -9.97483 -9.95685 -9.95685 -9.93257 -9.93257 -9.92118 -9.92117 -9.91924 -9.91924 -9.91815 -9.91815 -9.91098 -9.91098 -0.99376 -0.97591 -0.97590 -0.94977 -0.90425 -0.79836 -0.78999 -0.77527 -0.70723 -0.69712 -0.69701 -0.69266 -0.64114 -0.64089 -0.61544 -0.60127 -0.57104 -0.55315 -0.55259 -0.53789 -0.50093 -0.49615 -0.48738 -0.44850 -0.44548 -0.44237 -0.43894 -0.43377 -0.42293 -0.41932 -0.41931 -0.41485 -0.39098 -0.39040 -0.37912 -0.37569 -0.37182 -0.36785 -0.36156 -0.34723 -0.34010 -0.33741 -0.33614 -0.32954 -0.32831 -0.29470 -0.28696 -0.28689 -0.28503 -0.27806 -0.23751 -0.23727 -0.22842 -0.21383 -0.20663 -0.20407 -0.19429 -0.08722 -0.06825 -0.04196 -0.04180 0.00698 0.01914 0.03673 0.03833 0.04401 0.06561 0.08513 0.08537 0.09548 0.09993 0.10148 0.10478 0.10901 0.12615 0.13113 0.14223 0.14845 0.15867 0.16022 0.16290 0.16290 0.16484 0.17843 0.17870 0.17952 0.19118 0.20454 0.20650 0.21478 0.22542 0.22554 0.22686 0.22974 0.23413 0.24476 0.24728 0.25400 0.26637 0.27340 0.27593 0.28853 0.28990 0.29281 0.29455 0.29798 0.30243 0.30628 0.32633 0.32817 0.33741 0.33763 0.34161 0.34728 0.35228 0.36525 0.36770 0.37010 0.37524 0.38036 0.38519 0.38939 0.39337 0.39427 0.40011 0.40354 0.41473 0.41657 0.42470 0.43053 0.43269 0.44652 0.44766 0.46408 0.46467 0.47839 0.47843 0.48148 0.48171 0.52917 0.53461 0.54326 0.56440 0.57945 0.58646 0.58835 0.60853 0.61047 0.62914 0.63254 0.64253 0.64305 0.65530 0.67281 0.70225 0.72972 0.73290 0.73678 0.75657 0.76307 0.76760 0.77753 0.79241 0.80064 0.81137 0.82160 0.84879 0.85372 0.87635 0.88272 0.90337 0.90913 0.92565 0.92589 0.94581 0.96699 0.97163 0.99309 1.01191 1.02075 1.02564 1.03594 1.03878 1.03924 1.05535 1.06822 1.07927 1.08171 1.10154 1.10550 1.13494 1.16016 1.16075 1.20761 1.25272 1.25299 1.28408 1.29403 1.31710 1.35115 1.35453 1.45800 1.46435 1.51011 1.69154 1.70730 1.77578 1.77886 22.26097 22.26659 22.48932 22.49416 22.50723 22.50730 22.53632 22.53680 22.59624 22.60075 22.64594 22.65065 22.69916 22.70526 22.77047 22.77200 31.42536 31.51634 41.54950 41.55027 41.55271 41.55890 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 O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.264105 -0.264106 -0.318856 -0.318857 -0.342104 -0.342106 0.314665 0.314668 -0.482069 -0.482068 0.351396 0.351395 -0.368280 -0.368273 0.194724 0.194725 -0.358882 -0.358882 -0.226945 -0.226948 -0.536599 -0.536599 0.296222 0.296222 0.216826 0.216819 0.245936 0.245936 0.228721 0.228721 0.356507 0.356507 0.221814 0.222145 0.248884 0.248884 0.221814 0.222145 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O O N N C C C C C C C C C C C C C C C C -0.264105 -0.264106 -0.318856 -0.318857 0.014403 0.014402 0.314665 0.314668 -0.185846 -0.185846 0.351396 0.351395 -0.151454 -0.151453 0.194724 0.194725 -0.112946 -0.112946 0.001776 0.001773 0.156244 0.156244 0.00000 1.19841222e-05 -4.25574473e-06 -6.10635988e-02 4.02256738e+02 -7.83587711e+00 2.00999235e+02 4.30627648e-05 1.47357655e-04 9.34160484e+01 -4.4521 -0.7814 -0.0010 0.0006 0.0010 7.4956 8.1974 20.8940 28.2636 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 8.1500 20.6775 28.2632 34.8955 79.9053 84.9439 102.7975 114.9583 139.3343 157.2694 178.8663 185.3370 201.6808 208.1960 249.6962 264.2096 265.5109 266.9276 296.4197 307.4765 375.0862 408.8714 412.7316 437.3561 443.4994 485.3240 523.3129 541.6137 542.3685 548.1154 555.7135 611.1099 612.3573 659.3741 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